SAINT V8.40A saint z7A9pa.slm /BATCH /CONFIG:z7A9pa.ini /NOPROMPT /PLAIN /PRIORITY:4 /SOCKET:& 2000 /THREADS:1 Global Integration Statistics for all runs ("*" => excluded from output) Spots with topped/rescanned pixels: 171 Total topped/rescanned pixels: 3008 Minimum pixel ceiling(frame): 163809(fastscan_01_0001.sfrm) Maximum pixel ceiling(frame): 163809(fastscan_01_0001.sfrm) Total spots predicted: 24747 Spots with absolute HKL > 511: 0* Spots outside resolution limit: 0* Spots outside active detector area: 2747* Outside frame limits: 1156* Spots exceeding frame queue size: 16* Collisions(same XY, adjacent frame): 0* Spots exceeding dynamic range: 128* Spots with too many spot components: 0* Spots with large Lorentz factor: 0* Spots with too much missing I: 0* Spots with too few BG pixels: 0* Spots below I/sigma threshold: 5* Spots left in Write-Behind Cache: 0* Spots with unwanted components: 0* Total unwanted components: 0* Good spots written: 20665 Total spot components written: 20665 Twin overlaps integrated: 0 Partial, strong, full overlaps: 0 0 0 Full overlaps collapsed to singlet: 0 Singlets (used in stats below): 20665 Twin overlaps written: 0 Average Intensity: 45388.17 Average I/sigma: 74.352 % over "strong" threshold: 89.47 % less than 2 sigma: 1.61 % which spanned more than 1 frame: 90.63 Average X,Y,Z positional errors: 0.09 -0.02 -0.02 RMS X,Y,Z positional errors: 0.57 0.40 0.18 % X,Y,Z more than 0.5 pixel: 9.08 6.36 1.07 % X,Y,Z more than 1.0 pixel: 3.74 2.06 0.30 Avg % profile volume populated: 98.22 Avg % profile volume integrated: 17.54 Avg % profile missing I: 1.62 Avg % profile missing volume: 1.78 Avg % volume overlap in H,K,L: 0.00 0.00 0.00 Percent of profile used in X,Y,Z: 100.00 100.00 100.00 Max % intensity on XYZ boundaries: 16.68 19.88 5.86 Average spot-shape correlation: 0.763 RMS spot-shape correlation: 0.780 Profile Shape Correlation I/sigma from to Correl +/- # 0.0 1.0 0.197 0.169 178 1.0 2.0 0.348 0.156 155 2.0 4.0 0.506 0.157 374 4.0 8.0 0.679 0.134 860 8.0 16.0 0.760 0.126 1944 16.0 32.0 0.778 0.129 3992 32.0 64.0 0.782 0.135 6104 64.0 128.0 0.800 0.139 4498 128.0 256.0 0.857 0.103 2560 Write-behind Cache Diagnostics Entered in Write-Behind Cache: 0 Removed from WBC: 0 Partial overlaps from WBC: 0 Exceeding queue size from WBC: 0 With > 12 components from WBC: 0 Global Sums for Filtering Based on Spot Shape Number of spots read: 20665 LS-fit intensities scaled: 1793 Full overlaps included in above: 0 Rejected due to poor spot shape: 58 Unwritable (I, sigma too large): 0 Number written: 20607 Sorting Reflection File ============================== 10/26/2021 10:27:53 Integration of neal054 Merging input files 1 /smb/isengard/data/neal054/work/neal054_01.raw 2 /smb/isengard/data/neal054/work/neal054_01A.raw 3 /smb/isengard/data/neal054/work/neal054_02.raw 4 /smb/isengard/data/neal054/work/neal054_03.raw 5 /smb/isengard/data/neal054/work/neal054_04.raw 6 /smb/isengard/data/neal054/work/neal054_05.raw 7 /smb/isengard/data/neal054/work/neal054_06.raw 8 /smb/isengard/data/neal054/work/neal054_07.raw 9 /smb/isengard/data/neal054/work/neal054_08.raw 10 /smb/isengard/data/neal054/work/neal054_09.raw 11 /smb/isengard/data/neal054/work/neal054_10.raw 12 /smb/isengard/data/neal054/work/neal054_11.raw 13 /smb/isengard/data/neal054/work/neal054_12.raw 14 /smb/isengard/data/neal054/work/neal054_13.raw 15 /smb/isengard/data/neal054/work/neal054_14.raw 16 /smb/isengard/data/neal054/work/neal054_15.raw 17 /smb/isengard/data/neal054/work/neal054_16.raw 18 /smb/isengard/data/neal054/work/neal054_17.raw 19 /smb/isengard/data/neal054/work/neal054_18.raw 20 /smb/isengard/data/neal054/work/neal054_19.raw 21 /smb/isengard/data/neal054/work/neal054_20.raw 22 /smb/isengard/data/neal054/work/neal054_21.raw 23 /smb/isengard/data/neal054/work/neal054_22.raw 24 /smb/isengard/data/neal054/work/neal054_23.raw Merging to output file: /smb/isengard/data/neal054/work/neal054_0m.raw 1059 spot components in 1059 spots read from file 1--/smb/isengard/data/neal054/work/neal054_01.raw 681 spot components in 681 spots read from file 2--/smb/isengard/data/neal054/work/neal054_01A.raw 880 spot components in 880 spots read from file 3--/smb/isengard/data/neal054/work/neal054_02.raw 705 spot components in 705 spots read from file 4--/smb/isengard/data/neal054/work/neal054_03.raw 689 spot components in 689 spots read from file 5--/smb/isengard/data/neal054/work/neal054_04.raw 846 spot components in 846 spots read from file 6--/smb/isengard/data/neal054/work/neal054_05.raw 708 spot components in 708 spots read from file 7--/smb/isengard/data/neal054/work/neal054_06.raw 850 spot components in 850 spots read from file 8--/smb/isengard/data/neal054/work/neal054_07.raw 703 spot components in 703 spots read from file 9--/smb/isengard/data/neal054/work/neal054_08.raw 830 spot components in 830 spots read from file 10--/smb/isengard/data/neal054/work/neal054_09.raw 840 spot components in 840 spots read from file 11--/smb/isengard/data/neal054/work/neal054_10.raw 710 spot components in 710 spots read from file 12--/smb/isengard/data/neal054/work/neal054_11.raw 794 spot components in 794 spots read from file 13--/smb/isengard/data/neal054/work/neal054_12.raw 695 spot components in 695 spots read from file 14--/smb/isengard/data/neal054/work/neal054_13.raw 708 spot components in 708 spots read from file 15--/smb/isengard/data/neal054/work/neal054_14.raw 826 spot components in 826 spots read from file 16--/smb/isengard/data/neal054/work/neal054_15.raw 866 spot components in 866 spots read from file 17--/smb/isengard/data/neal054/work/neal054_16.raw 737 spot components in 737 spots read from file 18--/smb/isengard/data/neal054/work/neal054_17.raw 696 spot components in 696 spots read from file 19--/smb/isengard/data/neal054/work/neal054_18.raw 814 spot components in 814 spots read from file 20--/smb/isengard/data/neal054/work/neal054_19.raw 739 spot components in 739 spots read from file 21--/smb/isengard/data/neal054/work/neal054_20.raw 734 spot components in 734 spots read from file 22--/smb/isengard/data/neal054/work/neal054_21.raw 2432 spot components in 2432 spots read from file 23--/smb/isengard/data/neal054/work/neal054_22.raw 1065 spot components in 1065 spots read from file 24--/smb/isengard/data/neal054/work/neal054_23.raw 20607 spot components in 20607 spots written to file /smb/isengard/data/neal054/work/neal054_0m.raw Computing Reflection File Statistics ========== 10/26/2021 10:27:54 Integration of neal054 ................................................................................... Statistics for reflections in neal054_0m.raw File is in BrukerAXS area detector ASCII format File contains a single sample component Number of lines read (incl comments) = 20607 Number of reflection records read = 20607 Number of records with bad component number = 0 Number of records with bad status value = 0 Number of spots used = 20607 Number of spot components used = 20607 ................................................................................... Integration of neal054 Statistics for sample 1 of 1 in neal054_0m.raw Lattice: P (Primitive) Point group "2/m(B-unique)", #3 (internal number) 4 symmetry operators 1 0 0 -1 0 0 -1 0 0 1 0 0 0 1 0 0 1 0 0-1 0 0-1 0 0 0 1 0 0-1 0 0-1 0 0 1 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Cell constants are constrained so that consistent sin(theta) is computed for symmetry equivalents. Components in the sample map (* marks current component) Component Wanted A B C Alpha Beta Gamma PointGp Constraints 1.1(1)* Y 6.258 11.768 13.021 90.000 96.563 90.000 2/mB Monoclinic B-uniq Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) Det X # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 230 189 190 230 7.8 13856.841 15.93 10.70 0.256 0.068 5.2 0.241 0.217 0.72 2.6-.09-.12 3.7 1.5 .58 32.000 350 266 269 350 4.3 16996.876 18.68 10.77 0.231 0.032 5.7 0.202 0.187 0.66 .40-.01-.03 1.4 .79 .31 64.000 600 405 416 595 5.5 16367.408 22.71 10.93 0.226 0.039 6.0 0.211 0.191 0.68 .35-.08-.03 1.3 .99 .34 96.000 1154 610 626 1151 2.9 16276.453 28.64 11.33 0.233 0.051 7.4 0.217 0.203 0.76 .25-.02-.03 .78 .60 .30 128.000 1694 732 746 1693 2.7 19023.680 34.43 11.83 0.226 0.053 8.1 0.211 0.195 0.74 .14-.04-.04 .54 .51 .31 160.000 2327 848 861 2327 1.2 22024.055 39.39 12.34 0.228 0.031 9.3 0.209 0.181 0.71 .06-.02-.03 .33 .38 .17 192.000 2970 813 820 2970 1.8 27767.475 50.56 13.13 0.224 0.036 10.8 0.209 0.167 0.70 .09-.01-.01 .22 .29 .13 224.000 3170 691 694 3170 1.0 35427.264 63.96 13.95 0.229 0.008 13.8 0.213 0.174 0.72 .10-.01-.01 .17 .31 .11 256.000 2825 588 589 2825 1.2 49822.684 88.60 14.55 0.214 0.002 16.9 0.198 0.164 0.73-.07-.01-.01 .12 .21 .10 288.000 2161 459 459 2161 0.6 74492.060 121.53 15.07 0.190 0.015 21.2 0.171 0.140 0.72-.04-.01-.01 .09 .20 .10 320.000 1355 313 313 1355 0.4 97652.380 143.07 15.38 0.179 -0.008 27.1 0.161 0.146 0.76-.02-.01-.00 .11 .15 .11 352.000 777 223 223 777 0.9 97526.070 138.15 14.88 0.169 -0.026 29.4 0.151 0.159 0.83 .00-.02-.01 .11 .16 .12 384.000 456 194 194 456 1.5 110228.70 126.81 13.89 0.171 -0.052 35.5 0.151 0.157 0.84 .00-.00-.01 .14 .17 .11 416.000 270 137 137 270 0.7 109117.78 122.51 13.05 0.168 -0.056 36.7 0.144 0.155 0.81-.04-.02-.02 .19 .19 .15 448.000 156 103 103 156 1.3 103512.80 80.86 12.15 0.193 -0.145 39.8 0.175 0.133 0.67-.05-.03-.01 .29 .24 .12 480.000 112 68 68 112 5.4 121761.69 91.56 12.07 0.206 -0.144 44.6 0.162 0.198 1.08-.28-.09 .02 .71 .34 .15 512.000 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) Det Y # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 658 513 513 658 1.4 30130.617 55.05 11.44 0.240 -0.042 16.1 0.230 0.188 0.68 .39 .43-.07 1.1 1.1 .20 32.000 1117 759 762 1116 1.4 38820.444 66.09 11.83 0.229 -0.035 17.9 0.210 0.173 0.68 .14 .02-.04 .55 .40 .17 64.000 1798 1020 1025 1797 1.6 42594.941 72.53 12.55 0.209 0.015 15.8 0.189 0.162 0.69 .11-.01-.02 .57 .28 .19 96.000 2460 1120 1130 2459 1.1 48035.637 78.31 13.51 0.207 0.025 16.5 0.181 0.163 0.74 .06-.03-.01 .43 .17 .19 128.000 3116 1285 1293 3115 1.3 50990.458 77.96 14.44 0.196 0.038 15.2 0.175 0.158 0.73 .06-.02-.02 .47 .12 .17 160.000 3304 1320 1332 3302 1.8 50758.244 79.20 14.80 0.187 0.026 14.6 0.174 0.160 0.73 .02-.00-.01 .40 .10 .21 192.000 2937 1256 1269 2936 1.6 48224.652 77.58 14.14 0.188 -0.006 14.5 0.174 0.163 0.73 .04 .01-.01 .42 .16 .16 224.000 2216 1120 1132 2216 1.8 45087.854 73.26 13.17 0.193 -0.021 14.6 0.178 0.165 0.70 .08 .00-.02 .52 .25 .20 256.000 1538 934 943 1537 2.0 37718.514 67.61 12.26 0.218 -0.068 15.3 0.196 0.178 0.70 .08-.02-.02 .51 .35 .14 288.000 1103 766 770 1102 2.4 35869.620 64.65 11.66 0.237 -0.102 16.0 0.222 0.191 0.70 .18-.13-.03 .83 .61 .18 320.000 360 319 321 360 2.5 32402.509 56.40 11.48 0.245 -0.097 14.8 0.228 0.204 0.70 .65-1.1-.09 1.7 1.9 .27 352.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 384.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 416.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 448.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 480.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 512.000 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) Det R # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 713 424 425 713 0.7 35781.497 69.93 13.35 0.226 -0.063 15.1 0.212 0.183 0.66 .00 .04-.01 .14 .19 .10 30.000 2213 876 883 2213 1.7 41925.839 76.25 13.65 0.213 -0.030 14.8 0.195 0.169 0.70 .01 .03-.01 .15 .19 .10 60.000 3368 1165 1172 3368 1.2 47571.566 80.95 14.24 0.199 -0.000 14.8 0.187 0.156 0.70 .01-.02-.01 .19 .33 .14 90.000 3679 1316 1325 3678 1.4 50273.675 82.37 14.49 0.197 0.019 15.4 0.180 0.162 0.72 .04-.04-.01 .24 .28 .15 120.000 3369 1327 1343 3369 1.7 47392.539 78.14 13.85 0.194 0.023 14.9 0.174 0.169 0.74 .05-.05-.01 .37 .34 .19 150.000 2779 1272 1286 2777 1.5 45718.137 74.83 13.05 0.191 0.025 15.0 0.174 0.168 0.74 .07-.06-.02 .43 .32 .21 180.000 1911 1081 1098 1907 1.7 42070.876 65.86 12.26 0.209 -0.009 16.1 0.190 0.169 0.71 .11-.07-.02 .65 .49 .19 210.000 1386 935 940 1385 1.9 40015.492 61.30 11.70 0.207 -0.030 16.3 0.183 0.170 0.70 .18-.04-.03 .79 .43 .23 240.000 842 627 629 841 3.2 43379.713 58.38 11.39 0.220 -0.059 18.4 0.192 0.171 0.72 .51 .10-.05 1.6 .88 .30 270.000 347 296 297 347 4.6 36746.797 41.90 11.05 0.233 -0.106 17.8 0.209 0.207 0.86 .94 .59-.07 2.1 1.3 .38 300.000 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) Quadrnt # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 1866 963 975 1864 2.9 21193.425 39.81 11.66 0.251 -0.032 10.3 0.226 0.201 0.70 .32-.27-.04 1.1 .96 .20 2.000 1135 507 507 1135 1.1 61403.732 101.99 12.42 0.215 -0.113 24.1 0.199 0.166 0.70-.05-.05-.02 .23 .37 .13 3.000 10630 1594 1623 10623 1.9 26010.723 44.32 12.80 0.224 0.037 10.1 0.209 0.151 0.72 .15 .02-.02 .64 .35 .22 4.000 6976 642 643 6976 0.9 78782.936 117.23 15.06 0.185 -0.002 23.4 0.166 0.141 0.73-.04-.01-.01 .13 .15 .10 5.000 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) Region # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 6682 1263 1276 6682 1.3 44838.603 79.01 13.97 0.206 -0.014 15.0 0.192 0.150 0.72 .01 .00-.01 .18 .28 .12 2.000 711 265 265 711 1.4 101945.20 115.68 13.45 0.169 -0.076 31.8 0.149 0.150 0.78-.02-.04-.01 .30 .19 .12 3.000 103 88 88 103 1.0 67950.882 102.68 11.77 0.242 -0.148 30.8 0.225 0.190 0.74-.10-.21-.04 .31 .55 .22 4.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 5.000 227 208 210 227 4.4 20261.478 34.91 11.31 0.244 -0.011 9.1 0.210 0.211 0.69 .67-.84-.07 1.3 1.6 .22 6.000 1553 755 773 1550 3.7 16770.571 26.05 11.32 0.242 0.025 7.3 0.219 0.207 0.76 .43-.20-.04 1.4 .78 .31 7.000 4280 1290 1316 4274 2.4 20440.811 34.08 12.09 0.220 0.059 8.0 0.207 0.155 0.68 .18 .06-.03 .80 .44 .28 8.000 4882 1085 1087 4882 0.9 43218.417 77.72 13.78 0.220 0.033 15.8 0.198 0.160 0.74 .05-.01-.02 .19 .29 .11 9.000 2169 321 321 2169 0.9 104706.02 133.37 15.55 0.175 -0.009 30.4 0.156 0.152 0.81-.03-.01-.00 .13 .12 .11 10.000 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) Frame# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.770 3764 1379 1389 3760 1.3 44198.171 75.72 13.25 0.193 0.006 14.0 0.169 0.167 0.71 .09-.01-.01 .61 .40 .19 19.503 3804 1334 1339 3802 1.1 43385.222 75.44 13.29 0.196 -0.000 14.1 0.175 0.171 0.73 .10-.03-.02 .62 .45 .16 37.236 3861 1335 1346 3861 1.6 46153.832 78.24 13.37 0.202 0.009 14.8 0.180 0.160 0.70 .10-.01-.03 .55 .41 .19 54.969 3817 1387 1407 3817 1.9 46096.667 76.23 13.42 0.192 0.040 13.1 0.176 0.160 0.72 .12-.01-.03 .64 .39 .21 72.702 2688 1215 1229 2688 2.2 48869.501 79.53 13.74 0.196 0.047 15.1 0.183 0.159 0.73 .08-.04-.03 .53 .41 .21 90.435 425 309 309 425 1.9 48941.943 51.97 13.27 0.208 -0.050 17.0 0.183 0.175 0.77 .01-.06 .01 .37 .32 .14 108.168 359 264 266 359 2.5 51952.838 53.49 13.35 0.208 -0.069 19.3 0.208 0.163 0.71-.03-.07 .05 .31 .31 .13 125.901 225 200 205 225 1.8 68032.146 48.99 12.76 0.146 -0.012 14.3 0.156 0.150 0.70 .01-.04 .05 .34 .27 .14 143.634 226 201 202 225 3.1 70240.147 51.36 12.72 0.166 0.006 15.4 0.157 0.148 0.72 .01-.04 .06 .28 .27 .15 161.367 212 200 201 211 2.4 56083.296 45.01 12.67 0.192 -0.031 17.5 0.165 0.167 0.74-.03-.04 .06 .25 .27 .14 179.100 128 128 128 128 0.0 28617.332 102.45 14.21 0.347 -0.344 28.4 0.366 0.227 0.68 .02-.03 .10 .31 .26 .14 196.833 121 120 121 121 2.5 30404.624 105.27 14.16 0.342 -0.341 29.3 0.334 0.244 0.79 .01 .16 .04 .23 .34 .11 214.566 120 120 120 120 1.7 30104.981 101.32 14.23 0.365 -0.363 29.8 0.403 0.235 0.74 .04 .17-.00 .26 .44 .11 232.299 123 123 123 123 1.6 22680.060 85.14 14.41 0.574 -0.574 42.0 0.576 0.264 0.66 .02 .22-.02 .35 .35 .13 250.032 130 130 130 130 0.0 30930.876 108.76 14.49 0.497 -0.497 43.4 0.485 0.258 0.72 .04-.09-.02 .33 .53 .14 267.765 113 113 113 113 0.9 26329.303 96.77 14.79 0.335 -0.334 27.6 0.326 0.208 0.63 .04-.07-.07 .33 .23 .14 285.498 124 124 124 124 2.4 30185.735 107.76 15.01 0.336 -0.333 29.7 0.321 0.277 0.82 .05-.04-.07 .30 .23 .13 303.231 132 131 132 131 1.5 33089.716 115.05 14.73 0.320 -0.313 30.8 0.328 0.241 0.74 .06 .01-.08 .41 .38 .16 320.964 116 116 116 116 1.7 31715.192 111.12 15.28 0.290 -0.267 27.4 0.289 0.233 0.68 .08-.03-.06 .32 .40 .14 338.697 119 119 119 119 1.7 28232.177 99.79 14.89 0.265 -0.252 21.8 0.278 0.217 0.65 .16 .02-.02 .52 .52 .14 356.430 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) Rot.Ang # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 1045 587 591 1042 1.1 38245.694 80.74 14.19 0.176 -0.079 14.7 0.159 0.177 0.72 .07-.03-.01 .42 .37 .17 10.000 1075 648 650 1075 1.5 42313.592 83.43 14.12 0.175 -0.085 15.5 0.155 0.181 0.74 .10-.04-.03 .68 .59 .22 20.000 1084 632 633 1084 0.9 37618.668 76.61 14.33 0.203 -0.106 16.1 0.175 0.191 0.75 .07 .01-.02 .43 .40 .22 30.000 1086 630 631 1086 1.5 39770.155 80.90 14.23 0.187 -0.086 15.6 0.167 0.186 0.73 .07 .01-.04 .36 .33 .19 40.000 1120 627 631 1120 0.9 43046.574 80.41 14.25 0.176 -0.042 14.3 0.162 0.174 0.73 .07-.01-.04 .46 .41 .16 50.000 1313 731 735 1313 2.2 43694.918 76.92 13.91 0.187 -0.011 13.9 0.176 0.175 0.73 .07 .00-.03 .54 .37 .20 60.000 1845 944 948 1845 1.6 46689.013 76.49 13.44 0.203 0.062 14.7 0.184 0.162 0.74 .09-.03-.03 .61 .42 .19 70.000 1640 911 915 1640 1.5 48726.613 76.29 13.07 0.198 0.057 14.2 0.176 0.155 0.72 .07-.03-.03 .63 .39 .23 80.000 1301 747 747 1301 1.8 49787.026 69.85 12.53 0.206 0.025 14.2 0.187 0.155 0.73 .11-.03-.02 .70 .48 .14 90.000 1274 776 777 1274 1.8 49837.394 69.49 12.62 0.207 0.057 14.4 0.191 0.139 0.67 .12-.05-.02 .60 .38 .14 100.000 1189 756 763 1189 1.4 52030.345 67.32 12.50 0.204 0.113 12.6 0.179 0.152 0.77 .14-.04-.03 .63 .41 .18 110.000 1207 700 706 1207 2.6 54794.961 70.82 12.57 0.194 0.070 12.8 0.178 0.148 0.74 .12-.01-.02 .61 .38 .15 120.000 1222 671 682 1222 2.0 51184.170 67.21 12.53 0.206 0.076 12.6 0.190 0.147 0.71 .14-.01-.00 .77 .39 .21 130.000 914 525 536 914 2.6 56026.939 70.79 12.56 0.196 0.069 13.5 0.181 0.138 0.70 .12-.02 .03 .61 .36 .23 140.000 151 144 145 150 0.7 64981.810 46.02 12.54 0.146 0.014 11.6 0.150 0.163 0.77-.02-.07 .04 .29 .29 .14 150.000 109 105 105 109 5.5 78401.857 53.40 12.80 0.171 0.029 17.1 0.152 0.147 0.75 .03 .00 .07 .26 .22 .14 160.000 137 135 135 137 2.9 53331.566 44.39 12.75 0.166 -0.029 13.9 0.164 0.148 0.67-.04-.01 .05 .29 .25 .14 170.000 102 98 99 101 1.0 61597.665 50.95 12.70 0.215 -0.058 22.7 0.173 0.175 0.79 .03-.08 .09 .24 .32 .16 180.000 73 73 73 73 0.0 20787.932 81.49 14.18 0.444 -0.439 28.2 0.445 0.265 0.69 .01-.06 .10 .24 .19 .14 190.000 69 69 69 69 0.0 37225.193 118.55 14.38 0.287 -0.287 28.2 0.307 0.197 0.65 .01 .04 .09 .35 .32 .14 200.000 61 61 61 61 3.3 31908.989 112.84 14.15 0.321 -0.320 28.7 0.332 0.257 0.87 .05 .10 .05 .23 .28 .12 210.000 80 79 80 80 2.5 25683.006 90.24 13.90 0.424 -0.424 33.3 0.404 0.239 0.67-.00 .18 .02 .27 .55 .10 220.000 66 66 66 66 1.5 31720.023 104.49 14.41 0.356 -0.352 28.6 0.404 0.254 0.83 .02 .22-.02 .20 .29 .09 230.000 72 72 72 72 2.8 28458.784 99.47 14.49 0.449 -0.448 41.0 0.469 0.212 0.63 .04 .23-.04 .34 .30 .12 240.000 65 65 65 65 0.0 20860.140 82.27 14.32 0.584 -0.584 36.1 0.578 0.295 0.72 .04 .20-.01 .36 .39 .14 250.000 67 67 67 67 0.0 23662.192 87.90 14.42 0.673 -0.673 47.4 0.634 0.288 0.65 .09-.10 .02 .35 .56 .12 260.000 74 74 74 74 0.0 34538.014 122.00 14.49 0.400 -0.400 38.8 0.409 0.243 0.78 .01-.07-.06 .32 .47 .16 270.000 71 71 71 71 0.0 31981.569 111.01 14.80 0.311 -0.311 29.4 0.309 0.193 0.62 .04-.07-.07 .36 .22 .14 280.000 65 65 65 65 3.1 24337.665 90.64 14.88 0.392 -0.391 30.7 0.365 0.292 0.81 .01-.06-.08 .21 .20 .14 290.000 67 67 67 67 1.5 30816.640 106.80 15.21 0.312 -0.307 27.2 0.319 0.258 0.78 .04-.09-.07 .31 .24 .13 300.000 70 70 70 70 1.4 41029.732 132.62 14.94 0.321 -0.321 34.8 0.289 0.240 0.75 .02 .05-.10 .39 .29 .18 310.000 77 76 77 76 2.6 27237.889 103.08 14.60 0.311 -0.298 27.3 0.344 0.242 0.73 .11-.01-.06 .43 .41 .14 320.000 64 64 64 64 1.6 25131.992 95.41 15.39 0.368 -0.334 30.3 0.350 0.273 0.72 .07-.01-.05 .33 .28 .14 330.000 247 209 212 244 1.6 34924.085 83.00 13.97 0.200 -0.126 15.9 0.189 0.194 0.68 .08-.00-.02 .61 .47 .30 340.000 498 354 355 498 1.0 38376.236 96.05 14.10 0.184 -0.074 15.9 0.155 0.191 0.77 .10-.02-.00 .63 .52 .13 350.000 1007 560 563 1007 0.9 34095.810 92.05 14.29 0.214 -0.091 16.9 0.191 0.189 0.75 .05-.01-.02 .36 .30 .14 360.000 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) Hours # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 2056 1018 1020 2055 2.1 80075.674 49.69 12.05 0.184 0.139 12.9 0.164 0.138 0.73 .05-.00-.01 .42 .26 .17 1.157 976 767 769 976 1.0 51187.728 102.21 13.87 0.247 0.224 19.5 0.231 0.145 0.75 .10-.06-.02 .49 .32 .19 2.315 1182 749 763 1182 0.8 51213.882 90.02 13.06 0.239 0.218 16.5 0.227 0.136 0.73 .12-.03-.01 .74 .41 .29 3.472 908 650 652 908 1.5 47386.138 99.56 14.06 0.184 0.166 14.1 0.176 0.157 0.72 .09 .02-.05 .41 .35 .26 4.630 1029 769 772 1029 1.3 48447.934 94.17 13.86 0.220 0.161 15.6 0.208 0.148 0.70 .11-.02-.05 .52 .39 .14 5.787 1119 840 844 1119 0.9 48821.438 85.85 13.39 0.185 0.123 13.6 0.162 0.149 0.72 .08-.08-.03 .46 .32 .16 6.945 757 640 641 757 0.8 39875.316 105.40 14.59 0.144 -0.043 12.5 0.121 0.197 0.75 .01-.06-.02 .36 .35 .22 8.102 772 550 551 771 1.2 36210.674 100.78 14.51 0.181 -0.082 14.8 0.163 0.232 0.83 .01-.07-.01 .33 .28 .24 9.260 1574 1230 1235 1572 1.3 42818.800 76.19 12.73 0.120 -0.023 8.2 0.086 0.177 0.72 .15-.04-.03 .73 .38 .15 10.417 1484 926 935 1484 1.4 47008.342 76.55 12.84 0.131 0.028 8.8 0.100 0.167 0.71 .16 .08-.01 .72 .45 .17 11.575 751 691 694 751 0.9 34626.345 96.82 14.99 0.192 -0.109 14.6 0.171 0.198 0.70 .14 .01-.06 .49 .41 .21 12.732 782 728 732 782 1.9 32705.016 91.07 14.85 0.226 -0.178 17.0 0.197 0.222 0.74 .09 .10-.01 .73 .70 .20 13.890 1683 1087 1097 1683 2.6 42653.930 63.28 12.37 0.178 -0.135 11.4 0.155 0.192 0.71 .16-.01-.01 .79 .51 .14 15.047 1369 1097 1099 1369 2.3 38708.176 60.53 12.89 0.249 -0.236 15.7 0.234 0.210 0.70 .07-.06-.04 .51 .41 .15 16.205 1100 831 841 1100 3.5 41579.937 66.14 12.88 0.170 -0.129 10.5 0.159 0.183 0.72 .07-.08 .01 .65 .42 .16 17.362 578 473 481 577 1.7 32921.091 114.25 14.55 0.226 -0.212 20.4 0.226 0.206 0.68 .02-.07 .04 .43 .42 .14 18.520 567 521 523 566 1.4 30202.324 105.97 14.23 0.341 -0.339 28.5 0.354 0.227 0.70 .02 .04 .07 .29 .34 .14 19.677 588 582 583 587 1.2 28476.539 102.50 14.68 0.416 -0.415 35.4 0.407 0.252 0.72 .04 .01-.05 .34 .37 .14 20.835 591 486 491 589 1.0 30605.257 98.95 14.68 0.290 -0.280 24.1 0.297 0.225 0.70 .09-.01-.02 .47 .48 .22 21.992 741 473 479 741 1.5 32800.850 98.77 14.35 0.359 -0.356 28.4 0.359 0.211 0.69-.02-.05-.00 .36 .37 .19 23.150 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) Batch# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 1059 357 357 1059 3.6 105120.38 40.44 10.78 0.128 0.075 4.8 0.111 0.132 0.78 .00-.01-.02 .24 .19 .12 2.000 681 664 665 681 0.4 58995.198 92.18 12.99 0.358 0.356 25.8 0.332 0.126 0.74 .12 .02-.01 .65 .36 .25 3.000 880 767 769 879 1.0 44294.346 110.06 14.45 0.190 0.137 16.5 0.171 0.171 0.76 .06-.09-.01 .32 .28 .19 4.000 705 505 510 705 0.9 59558.868 91.64 13.00 0.265 0.242 19.5 0.251 0.133 0.74 .12 .09-.04 .57 .33 .15 5.000 689 473 481 689 0.9 49679.014 86.75 12.68 0.257 0.246 16.9 0.246 0.130 0.70 .16-.13 .01 .88 .45 .35 6.000 846 802 806 846 1.4 43546.721 109.32 14.58 0.159 0.127 13.6 0.150 0.161 0.73 .09 .04-.05 .40 .35 .27 7.000 708 689 689 708 1.1 58742.886 85.92 12.67 0.237 0.227 15.6 0.226 0.127 0.68 .11-.03-.05 .60 .35 .13 8.000 850 787 791 850 1.3 42831.444 108.78 14.86 0.208 0.128 16.9 0.198 0.157 0.72 .09-.02-.05 .38 .38 .17 9.000 703 620 623 703 0.7 49635.390 75.43 12.45 0.172 0.102 11.0 0.142 0.154 0.72 .10-.10-.01 .52 .33 .14 10.000 830 747 748 830 0.8 40094.140 105.66 14.63 0.138 -0.014 12.0 0.118 0.194 0.76 .02-.06-.02 .36 .37 .21 11.000 840 615 616 839 1.1 36551.276 101.73 14.51 0.185 -0.095 15.2 0.163 0.230 0.81 .01-.06-.01 .30 .26 .23 12.000 710 656 657 710 1.1 44099.834 80.18 12.88 0.124 0.004 9.2 0.091 0.165 0.70 .15-.07-.03 .72 .39 .14 13.000 794 713 717 792 1.3 39819.747 70.48 12.60 0.118 -0.066 7.4 0.084 0.191 0.73 .16-.02-.03 .77 .39 .16 14.000 695 475 479 695 1.9 50008.422 78.60 12.67 0.127 0.023 8.5 0.085 0.169 0.74 .15 .10-.02 .66 .41 .17 15.000 708 619 625 708 1.1 49870.493 75.53 12.63 0.129 0.062 8.3 0.105 0.157 0.73 .18 .08-.01 .80 .45 .16 16.000 826 784 788 826 0.8 34112.394 96.27 14.92 0.166 -0.087 12.8 0.143 0.195 0.70 .13 .02-.06 .46 .43 .21 17.000 866 789 793 866 2.0 32265.048 90.46 14.83 0.245 -0.201 18.0 0.219 0.225 0.74 .08 .08-.01 .72 .68 .19 18.000 737 515 519 737 3.4 52298.084 58.10 11.65 0.148 -0.089 7.9 0.124 0.181 0.72 .21 .08-.02 .93 .62 .15 19.000 696 500 507 696 2.4 38582.412 68.98 12.37 0.167 -0.136 10.0 0.150 0.198 0.75 .13-.09 .00 .68 .36 .15 20.000 814 796 797 814 1.4 29332.634 88.65 14.64 0.323 -0.319 23.0 0.294 0.241 0.71 .06-.06-.04 .48 .46 .13 21.000 739 675 676 739 3.0 44795.124 52.31 11.64 0.225 -0.208 11.5 0.211 0.194 0.71 .11-.07-.04 .57 .41 .16 22.000 734 492 499 734 4.9 43340.144 52.87 11.57 0.202 -0.162 9.4 0.193 0.189 0.73 .10-.09 .02 .76 .44 .18 23.000 2432 1518 1531 2429 1.3 31816.904 108.62 14.62 0.275 -0.261 25.0 0.276 0.225 0.70 .03-.01 .00 .36 .38 .13 24.000 1065 774 785 1063 1.2 32148.971 97.05 14.36 0.343 -0.340 27.0 0.344 0.211 0.69 .01-.03-.00 .41 .41 .21 25.000 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) Correl # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 101 53 54 101 96.0 -71.936 -0.25 12.01 1.810 -6.500 1.9 1.526 1.109 1.07 .71-.09-.11 2.6 1.8 .79 0.100 75 42 43 74 88.0 249.408 0.77 11.93 1.832 -1.975 2.3 1.267 1.914 1.42 .54 .14-.11 2.0 .70 .53 0.200 103 65 68 102 62.1 954.586 3.30 12.37 0.515 -0.416 1.9 0.458 0.512 0.90 .41-.11 .03 1.2 .80 .27 0.300 221 182 185 221 22.2 14741.827 29.70 13.58 0.265 0.049 6.9 0.248 0.214 0.75 .27-.01-.01 1.0 .66 .34 0.400 841 587 589 841 4.6 23334.732 43.87 13.94 0.260 0.087 10.8 0.239 0.180 0.69 .12 .00-.02 .69 .26 .21 0.500 1529 920 931 1529 0.9 31964.333 52.46 13.58 0.222 0.050 11.1 0.208 0.161 0.65 .10-.00-.02 .64 .45 .15 0.600 3118 1369 1382 3117 0.1 35806.160 60.34 13.55 0.198 0.018 11.7 0.180 0.170 0.72 .10-.00-.02 .56 .32 .19 0.700 3982 1438 1451 3980 0.0 39996.333 66.06 13.56 0.210 -0.007 14.1 0.194 0.170 0.71 .08-.02-.01 .51 .35 .18 0.800 7175 1536 1554 7173 0.0 46825.406 76.81 13.38 0.199 -0.013 15.8 0.183 0.166 0.73 .08-.02-.02 .49 .41 .18 0.900 3462 1072 1075 3460 0.0 74112.346 107.10 13.25 0.191 -0.002 23.8 0.169 0.163 0.73 .04-.03-.02 .38 .38 .12 1.000 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) Missing # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 20205 1627 1659 20196 1.5 45757.496 74.85 13.49 0.201 0.001 15.4 0.183 0.149 0.72 .05-.01-.02 .38 .25 .17 0.050 63 61 62 63 4.8 23849.697 53.93 11.36 0.290 -0.132 15.8 0.254 0.238 0.80 .94-.58-.07 1.6 1.6 .29 0.100 59 58 58 59 6.8 27218.345 65.88 11.33 0.319 -0.253 22.5 0.259 0.240 0.80 1.4-.19-.14 2.4 1.4 .24 0.150 41 40 40 41 0.0 29609.163 50.55 11.45 0.310 -0.092 18.9 0.311 0.268 0.87 .78-.01-.08 1.6 1.2 .21 0.200 38 38 38 38 5.3 33012.380 37.71 11.22 0.242 -0.034 10.9 0.181 0.238 0.88 1.5-.13-.04 2.9 1.7 .42 0.250 36 34 34 36 5.6 43069.860 71.20 11.44 0.156 0.026 11.5 0.131 0.235 0.92 1.2-.26-.23 2.2 1.5 .71 0.300 35 34 35 35 2.9 27677.280 53.62 11.20 0.238 -0.090 13.5 0.187 0.185 0.59 2.9-.21-.16 4.3 3.0 .77 0.350 33 33 33 33 6.1 16317.324 28.12 11.04 0.340 -0.013 9.7 0.273 0.248 0.76 3.1-.66-.22 4.2 2.6 .56 0.400 16 16 16 16 6.2 31415.757 22.38 10.93 0.259 -0.111 6.9 0.260 0.174 0.61 1.6 .35-.21 3.1 2.5 .49 0.450 29 29 29 29 10.3 23987.735 30.13 11.26 0.292 -0.031 12.0 0.236 0.213 0.75 2.5-.16-.30 3.5 2.9 .57 0.500 19 19 19 19 5.3 25181.654 31.65 11.09 0.395 -0.166 12.6 0.279 0.273 0.82 2.4-1.4-.34 3.4 3.0 .49 0.550 33 32 32 33 3.0 14618.390 21.21 11.32 0.457 -0.208 12.9 0.428 0.359 0.96 2.8-1.5-.28 4.7 4.0 .61 0.600 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.650 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.700 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.750 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.800 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.850 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.900 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.950 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 1.000 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) Frac Z # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 1269 854 861 1269 3.9 34863.703 66.15 13.17 0.210 -0.014 13.5 0.191 0.168 0.70 .11-.03-.02 .53 .42 .18 0.050 1010 745 748 1010 2.8 38224.052 69.31 13.24 0.198 -0.023 13.7 0.177 0.182 0.75 .09-.01-.03 .49 .34 .27 0.100 908 674 679 908 1.1 40403.172 69.43 13.35 0.199 -0.032 14.9 0.177 0.174 0.70 .13-.02-.03 .71 .43 .15 0.150 932 691 695 931 1.4 46151.900 71.25 13.27 0.203 -0.016 15.5 0.188 0.176 0.72 .13-.06-.02 .56 .51 .20 0.200 1026 717 724 1026 0.2 48624.479 73.50 13.44 0.200 0.004 15.5 0.184 0.173 0.74 .12-.03-.02 .55 .43 .21 0.250 869 646 648 869 0.8 52705.927 80.07 13.58 0.201 0.015 16.5 0.176 0.159 0.70 .10-.01-.01 .59 .41 .24 0.300 1032 700 704 1032 0.9 52963.768 81.67 13.67 0.200 0.028 16.5 0.178 0.173 0.76 .09-.01-.00 .58 .38 .17 0.350 1018 740 741 1018 1.4 51696.902 81.99 13.74 0.195 0.033 16.2 0.180 0.153 0.67 .10-.01-.01 .62 .31 .19 0.400 1195 813 817 1195 0.9 48425.000 81.18 13.58 0.203 0.013 16.8 0.183 0.165 0.70 .06-.02-.01 .38 .34 .13 0.450 1369 886 890 1369 1.2 45024.665 78.89 13.66 0.202 -0.001 15.9 0.184 0.180 0.77 .08-.03-.00 .47 .34 .20 0.500 1169 790 794 1169 1.6 43340.175 77.02 13.62 0.216 -0.003 16.0 0.195 0.171 0.71 .07 .00-.03 .47 .35 .20 0.550 1035 725 729 1034 1.9 52143.145 87.52 13.82 0.204 0.006 17.4 0.189 0.167 0.71 .08-.02-.02 .49 .38 .15 0.600 973 705 708 972 1.2 52873.455 77.45 13.69 0.197 0.021 16.5 0.179 0.171 0.75 .06-.01-.03 .57 .37 .15 0.650 962 677 682 961 0.7 55019.338 78.08 13.56 0.196 0.015 16.7 0.185 0.170 0.75 .07-.02-.03 .62 .39 .14 0.700 1036 734 739 1035 0.5 51297.032 75.35 13.46 0.195 -0.009 16.1 0.179 0.175 0.73 .09 .01-.03 .72 .38 .22 0.750 848 636 638 847 0.7 46521.307 69.82 13.37 0.199 -0.005 15.2 0.180 0.171 0.74 .10-.04-.03 .80 .66 .17 0.800 956 730 734 956 0.5 46606.679 69.96 13.14 0.205 0.008 14.7 0.190 0.161 0.71 .05-.01-.01 .43 .32 .13 0.850 906 674 678 905 1.8 37517.228 65.49 13.12 0.189 -0.033 13.9 0.173 0.172 0.72 .08-.03-.01 .53 .36 .19 0.900 1128 800 805 1127 4.3 32316.045 60.18 13.18 0.214 -0.025 12.8 0.199 0.185 0.73 .11-.01-.02 .63 .43 .18 0.950 966 709 717 965 3.5 34878.767 62.35 13.08 0.206 -0.037 13.0 0.183 0.192 0.78 .09-.01-.02 .56 .48 .18 1.000 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) PeakCts # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 9 6 6 9 11.1 5964.587 11.05 11.32 0.231 -0.067 2.8 0.255 0.854 2.89-.03-.04-.05 .09 .07 .15 4173.697 161 80 80 161 5.0 31456.138 24.25 11.09 0.176 0.070 4.0 0.128 0.264 1.33 .02-.00-.01 .11 .07 .11 8347.395 1535 681 687 1535 4.2 35640.394 35.72 12.98 0.149 0.063 5.6 0.131 0.167 0.82 .02-.02-.01 .19 .11 .21 16694.789 6295 1441 1452 6295 1.6 27575.626 42.11 13.31 0.198 0.024 8.9 0.177 0.160 0.68 .04-.01-.01 .26 .16 .20 33389.578 7103 1569 1596 7099 1.3 34450.152 65.26 13.44 0.229 0.011 14.0 0.211 0.177 0.74 .07-.01-.02 .43 .29 .18 66779.156 3757 1332 1344 3753 1.7 54345.813 105.77 13.53 0.208 -0.011 20.1 0.193 0.173 0.72 .21-.01-.03 .92 .63 .17 133558.312 1232 443 444 1231 0.4 122144.94 201.76 14.51 0.191 -0.006 36.7 0.173 0.157 0.74 .19-.08-.02 1.1 .89 .17 267116.625 424 149 149 424 0.0 180486.80 300.51 14.08 0.173 -0.070 54.8 0.160 0.151 0.76 .04-.03 .00 .60 .54 .16 534233.250 79 43 43 79 0.0 259171.19 435.06 13.44 0.157 -0.065 74.8 0.143 0.152 0.83-.15-.02-.04 .41 .33 .14 1068466.5 12 9 9 12 0.0 462423.58 669.94 13.10 0.223 -0.119145.5 0.205 0.141 0.80-.14-.03-.07 .33 .20 .20 2136933.0 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) BgndCts # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 2.146 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 4.291 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 6.437 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 8.582 969 545 549 969 7.1 54373.987 25.95 10.60 0.149 0.036 4.1 0.131 0.162 0.72 .39 .09-.03 1.4 .68 .22 10.728 9098 1625 1657 9089 1.7 34228.262 56.45 11.74 0.210 -0.002 11.6 0.190 0.160 0.72 .16-.05-.03 .69 .55 .22 12.874 5551 1443 1453 5551 1.2 47299.736 97.41 13.84 0.206 0.002 17.7 0.185 0.167 0.71 .02-.00-.01 .20 .15 .16 15.019 3468 1008 1011 3468 1.0 56570.023 122.76 16.04 0.199 -0.007 20.6 0.181 0.160 0.71-.01-.00-.00 .13 .10 .12 17.165 1365 522 522 1365 0.4 70437.356 141.78 17.88 0.202 0.001 24.0 0.196 0.146 0.68-.04-.01-.01 .11 .09 .09 19.310 156 70 70 156 0.0 104705.96 193.50 19.83 0.174 -0.030 30.4 0.167 0.163 0.80-.01-.03-.02 .06 .07 .09 21.456 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) ErrX # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 59 55 56 58 11.9 4873.322 12.16 11.12 0.417 -0.273 4.9 0.450 0.291 0.73-1.9 .17 .13 2.0 1.0 .34 -1.380 22 21 22 22 13.6 9449.545 19.70 11.56 0.262 -0.141 6.9 0.313 0.289 0.79-1.3-.01 .05 1.3 .65 .30 -1.260 25 24 25 25 16.0 5212.127 13.79 11.42 0.380 -0.244 5.2 0.372 0.367 0.78-1.2 .13 .15 1.2 .53 .26 -1.140 34 33 34 34 11.8 6388.147 15.44 11.51 0.353 -0.290 9.3 0.176 0.466 1.11-1.1 .14 .06 1.1 .64 .26 -1.020 42 37 40 41 7.1 9331.588 32.77 11.68 0.241 -0.133 7.4 0.240 0.314 0.96-.95-.01 .23 .95 .64 .70 -0.900 69 63 64 69 13.0 9040.089 19.60 11.69 0.340 -0.259 6.7 0.229 0.418 1.28-.83 .01 .05 .83 .53 .24 -0.780 89 83 85 88 7.9 11559.464 24.27 11.68 0.378 -0.194 8.8 0.365 0.326 0.98-.73 .02 .13 .73 .54 .39 -0.660 130 116 117 130 4.6 17287.496 39.48 11.91 0.355 -0.037 14.1 0.309 0.190 0.76-.59-.01 .05 .60 .48 .20 -0.540 196 176 178 196 7.7 13929.382 33.21 12.14 0.223 -0.135 8.6 0.206 0.279 1.01-.48 .01 .06 .48 .38 .25 -0.420 404 343 345 403 4.7 28098.981 54.93 12.44 0.278 -0.165 15.3 0.221 0.223 0.86-.35 .02 .03 .35 .33 .30 -0.300 994 676 680 993 2.1 33465.091 66.80 13.36 0.249 -0.088 17.1 0.224 0.208 0.79-.23 .01 .01 .23 .24 .23 -0.180 3820 1163 1174 3820 0.7 58038.415 90.32 14.25 0.208 0.000 19.8 0.192 0.168 0.72-.11-.00 .00 .12 .16 .12 -0.060 6621 1359 1369 6621 0.5 60122.930 88.31 14.05 0.181 0.003 17.4 0.165 0.158 0.71-.00-.01-.01 .04 .14 .09 0.060 4163 1288 1302 4162 0.6 45315.288 68.18 13.26 0.201 0.026 14.1 0.183 0.156 0.71 .12-.02-.02 .12 .16 .11 0.180 1698 961 967 1697 1.4 29482.068 53.14 12.81 0.222 0.031 11.8 0.202 0.173 0.68 .23-.01-.05 .23 .26 .19 0.300 668 491 496 667 2.4 15212.223 34.59 12.33 0.294 -0.047 10.0 0.263 0.222 0.73 .35-.05-.09 .36 .33 .30 0.420 336 290 291 336 4.5 11704.060 27.47 12.07 0.293 -0.098 8.4 0.272 0.261 0.78 .48-.05-.09 .48 .49 .38 0.540 247 218 221 247 3.6 10828.666 25.46 11.83 0.301 -0.078 8.0 0.269 0.252 0.73 .59-.02-.11 .59 .60 .26 0.660 165 147 150 165 7.3 8254.869 19.14 11.58 0.339 -0.104 7.3 0.281 0.301 0.81 .71-.08-.12 .72 .64 .31 0.780 122 114 115 122 3.3 11000.290 29.15 11.70 0.226 -0.020 6.9 0.223 0.258 0.81 .84-.02-.10 .84 .70 .27 0.900 88 80 82 88 9.1 7738.411 18.88 11.49 0.333 -0.160 6.4 0.302 0.318 0.81 .96-.16-.10 .96 .89 .27 1.020 87 79 79 87 11.5 6718.816 19.19 11.42 0.389 -0.148 6.4 0.339 0.299 0.73 1.1-.26-.13 1.1 .91 .24 1.140 51 49 51 51 11.8 8853.419 21.28 11.43 0.305 0.011 5.6 0.252 0.253 0.79 1.2 .01-.12 1.2 .92 .37 1.260 65 62 63 65 6.2 6879.516 21.70 11.41 0.388 -0.126 7.8 0.316 0.343 0.83 1.3-.26-.21 1.3 1.3 .57 1.380 412 294 297 411 9.5 6593.741 15.41 11.06 0.338 -0.057 5.2 0.303 0.300 0.78 2.9-.23-.20 3.5 2.2 .57 1.500 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) ErrY # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 138 130 133 137 5.8 10223.232 23.09 11.27 0.377 -0.161 8.9 0.327 0.326 0.85 2.7-2.8-.24 3.7 3.2 .67 -1.380 21 21 21 21 14.3 10137.471 25.44 11.45 0.323 -0.211 7.8 0.242 0.344 0.84 1.3-1.3-.05 2.1 1.3 .24 -1.260 25 24 24 25 0.0 16986.542 28.01 11.28 0.463 -0.351 15.9 0.296 0.394 1.05 .82-1.2-.05 1.7 1.2 .21 -1.140 43 41 41 43 7.0 10344.974 28.10 11.69 0.400 -0.076 9.4 0.324 0.357 1.09 .97-1.1-.01 2.0 1.1 .28 -1.020 55 53 53 55 1.8 11641.617 24.08 11.40 0.344 -0.142 8.2 0.307 0.260 0.70 .61-.96 .01 1.3 .96 .25 -0.900 96 92 93 96 8.3 12428.817 27.14 11.41 0.307 -0.151 7.9 0.260 0.253 0.73 .74-.83-.08 1.2 .83 .24 -0.780 105 99 100 105 7.6 15195.810 31.29 11.48 0.290 -0.095 9.1 0.280 0.260 0.80 .42-.71-.06 1.2 .71 .24 -0.660 151 142 144 151 5.3 15258.970 31.85 11.47 0.289 -0.083 10.1 0.258 0.251 0.78 .29-.59-.03 .82 .59 .19 -0.540 270 241 244 269 3.7 16939.856 34.47 11.65 0.249 -0.035 9.3 0.248 0.239 0.79 .18-.48 .00 .72 .48 .29 -0.420 500 417 420 500 3.0 24619.893 48.05 11.84 0.246 -0.037 12.0 0.244 0.188 0.68 .13-.35-.00 .54 .35 .22 -0.300 1428 929 936 1427 2.2 34494.378 59.73 12.39 0.230 0.004 14.0 0.213 0.173 0.68 .08-.23 .01 .36 .23 .19 -0.180 4253 1395 1404 4253 1.0 47720.053 79.34 13.71 0.209 0.007 16.9 0.192 0.164 0.73 .02-.11 .00 .20 .12 .14 -0.060 7868 1501 1513 7866 0.7 58631.320 85.33 14.15 0.182 0.015 16.6 0.164 0.160 0.72 .01-.00-.01 .19 .03 .15 0.060 3090 1302 1316 3087 1.4 42081.286 71.27 13.51 0.210 -0.022 15.6 0.193 0.181 0.74 .03 .11-.03 .28 .12 .19 0.180 1247 805 814 1247 2.1 33199.619 59.68 12.88 0.233 -0.037 14.2 0.210 0.188 0.73 .06 .23-.05 .37 .23 .20 0.300 543 424 433 543 2.0 28644.770 55.16 12.21 0.259 -0.098 13.7 0.237 0.205 0.75 .15 .35-.05 .83 .35 .19 0.420 244 220 223 243 4.9 17131.692 37.07 11.84 0.307 -0.078 11.3 0.283 0.214 0.68 .18 .47-.06 .81 .47 .21 0.540 151 141 143 151 7.9 12904.029 30.92 11.61 0.367 -0.141 10.7 0.323 0.279 0.83 .18 .59-.07 .79 .60 .20 0.660 96 90 90 96 4.2 14452.257 31.57 11.48 0.315 -0.122 9.0 0.263 0.228 0.67 .41 .72-.09 1.3 .72 .22 0.780 59 58 58 59 10.2 9410.673 27.20 11.32 0.324 -0.122 9.0 0.277 0.240 0.63 .59 .84-.05 1.5 .84 .29 0.900 39 38 38 39 17.9 9648.305 27.68 11.40 0.254 -0.001 6.9 0.246 0.157 0.52 .53 .96-.08 1.6 .96 .59 1.020 25 24 25 25 8.0 8816.615 18.61 11.12 0.210 -0.064 4.2 0.184 0.253 0.70 .64 1.1-.18 1.4 1.1 .27 1.140 30 28 28 30 13.3 7230.370 15.54 11.22 0.235 -0.200 5.2 0.299 0.324 0.80 .56 1.2 .05 2.1 1.2 .65 1.260 20 20 20 20 10.0 5645.761 19.36 11.42 0.281 -0.058 4.3 0.378 0.266 0.70 .84 1.3-.06 1.7 1.3 .68 1.380 110 105 105 110 11.8 6438.996 15.53 11.08 0.319 -0.152 5.2 0.278 0.322 0.81 2.5 2.5-.28 3.5 2.7 .47 1.500 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) ErrZ # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 26 26 26 26 19.2 4579.113 16.41 11.93 0.408 0.106 4.9 0.323 0.431 1.05 2.2-.92-2.6 4.3 3.0 2.8 -1.380 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 -1.260 3 3 3 3 0.0 6577.867 25.47 13.08 0.220 -0.220 6.5 0.272 0.423 1.09 .12 .50-1.2 .38 .77 1.2 -1.140 4 3 4 4 25.0 4582.257 14.39 11.38 0.176 -0.176 3.5 0.308 0.507 1.04 1.8 2.0-1.1 2.7 3.2 1.1 -1.020 6 6 6 6 16.7 5150.016 14.02 11.15 1.056 -0.838 14.0 0.947 0.581 0.92 2.2-2.6-.95 3.3 3.8 .95 -0.900 12 12 12 12 16.7 8086.206 13.78 11.37 0.668 -0.397 12.2 0.500 0.517 1.03 3.0-1.2-.85 4.4 3.2 .85 -0.780 22 21 21 22 9.1 9636.156 15.81 11.53 0.359 -0.218 7.0 0.212 0.371 1.10 1.9-.95-.72 4.0 2.8 .72 -0.660 40 37 38 40 7.5 6557.382 20.19 11.86 0.338 0.081 5.7 0.305 0.259 0.76 1.5 .88-.59 2.7 2.4 .59 -0.540 98 90 92 98 9.2 15073.205 39.94 11.90 0.330 0.157 9.3 0.287 0.222 0.92 1.5 .12-.47 2.6 2.0 .47 -0.420 288 234 235 288 9.4 9477.560 29.11 12.24 0.338 -0.097 8.5 0.286 0.288 0.89 .98 .03-.35 1.8 1.2 .35 -0.300 1036 722 727 1036 4.9 20433.639 46.91 12.58 0.262 -0.085 11.3 0.244 0.199 0.71 .46-.00-.22 1.0 .67 .23 -0.180 5087 1478 1491 5086 1.1 46276.959 74.91 13.49 0.209 -0.004 16.4 0.193 0.168 0.74 .12 .00-.10 .41 .25 .11 -0.060 9543 1551 1573 9539 0.5 51539.620 76.19 13.54 0.191 0.015 15.5 0.174 0.156 0.72 .01-.01-.00 .19 .15 .03 0.060 3391 1306 1315 3391 1.4 46409.241 81.28 13.79 0.206 -0.019 17.0 0.186 0.176 0.74-.03-.04 .10 .33 .21 .11 0.180 771 541 547 769 5.7 26188.424 60.02 12.91 0.222 -0.062 12.5 0.205 0.175 0.71-.05-.10 .23 .70 .49 .23 0.300 159 140 143 158 15.7 16572.016 41.14 12.25 0.222 -0.076 7.6 0.199 0.184 0.71 .07-.22 .35 .99 .87 .35 0.420 58 54 55 57 15.5 10282.589 32.16 12.03 0.244 -0.113 7.6 0.192 0.202 0.68 .44-.43 .47 1.8 1.7 .47 0.540 17 17 17 17 5.9 26278.790 82.63 12.07 0.164 0.102 9.7 0.172 0.089 0.47 .24-.06 .58 1.1 1.4 .59 0.660 11 10 10 11 9.1 22196.391 56.56 12.34 0.125 0.028 5.7 0.081 0.098 0.49 1.5 .50 .72 2.2 1.2 .73 0.780 6 6 6 6 0.0 58872.271 69.81 12.39 0.052 -0.024 4.8 0.115 0.234 1.11 .53 .64 .82 1.4 1.8 .82 0.900 2 2 2 2 0.0 11009.250 18.78 10.87 0.866 -0.866 11.5 0.289 1.012 2.14 1.3-.16 .96 1.9 .22 .96 1.020 2 1 2 2 50.0 437.904 2.15 11.97 0.500 -0.500 1.1 0.272 2.887 3.42 .35 .08 1.1 .74 .13 1.1 1.140 2 2 2 2 50.0 820.630 4.69 11.66 0.140 -0.140 0.9 0.171 0.360 0.25 .68 .04 1.2 .69 .07 1.2 1.260 4 4 4 4 25.0 6865.541 16.51 10.77 0.130 -0.020 2.1 0.229 0.291 0.95 1.9 .41 1.4 2.4 .66 1.4 1.380 19 19 19 19 10.5 2244.078 11.20 11.99 0.248 0.045 3.0 0.202 0.312 1.01 .73-.08 2.6 2.2 .92 2.6 1.500 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) #Equivs # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 9 0 9 0 0.0 10028.645 41.21 11.54 0.000 0.000 0.0 0.000 0.000 0.00-.35-.14 .12 1.6 .53 .23 1.000 38 14 19 38 13.2 8390.497 31.90 11.77 0.203 0.000 5.8 0.000 0.338 0.00 .30-.05-.07 .84 .48 .64 2.000 111 31 37 111 4.5 39020.967 93.47 11.89 0.116 -0.000 7.9 0.117 0.046 0.28 .38-.11-.07 1.3 .77 .53 3.000 220 47 55 220 3.2 26188.461 75.46 11.89 0.192 0.000 10.4 0.135 0.266 1.62 .55-.11-.06 1.9 1.1 .28 4.000 290 57 58 290 5.2 10851.363 35.93 11.95 0.253 0.000 8.3 0.272 0.216 0.79 .59 .03-.05 1.6 .75 .54 5.000 528 86 88 528 3.2 13632.291 38.35 12.17 0.265 0.000 8.9 0.257 0.174 0.72 .39-.06-.01 1.3 .68 .32 6.000 651 93 93 651 3.8 24378.749 65.17 12.26 0.198 0.000 10.3 0.170 0.181 1.00 .37-.05-.04 1.3 .78 .39 7.000 704 88 88 704 3.1 20158.508 50.69 12.27 0.241 0.000 10.2 0.229 0.141 0.58 .29-.02-.04 1.0 .64 .34 8.000 999 111 111 999 1.3 28539.879 58.36 12.53 0.204 -0.000 11.7 0.191 0.137 0.66 .15-.03-.03 .68 .41 .20 9.000 17057 1100 1101 17057 1.3 50179.034 76.55 13.69 0.201 -0.000 16.4 0.183 0.145 0.71 .04-.01-.01 .32 .32 .13 10.000 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) Compon# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 20607 1627 1659 20598 1.6 45388.650 74.21 13.44 0.201 -0.000 15.4 0.184 0.149 0.72 .09-.02-.02 .57 .40 .18 2.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 3.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 4.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 5.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 6.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 7.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 8.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 9.000 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) Angstms # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 9999.000 3692 183 183 3692 0.8 114234.94 130.94 14.54 0.167 -0.000 27.1 0.146 0.135 0.87-.02-.02-.00 .15 .14 .11 1.850 3126 163 163 3126 1.3 62025.386 68.08 13.86 0.189 -0.000 17.2 0.177 0.121 0.63-.03-.01-.01 .14 .16 .11 1.469 2577 165 165 2577 0.8 43218.155 67.27 13.91 0.220 0.000 15.7 0.208 0.132 0.61 .01-.00-.01 .16 .24 .10 1.283 2311 169 171 2311 1.4 28493.546 54.11 13.68 0.253 -0.000 13.2 0.235 0.150 0.64 .04-.02-.02 .17 .28 .11 1.166 2025 159 159 2025 1.4 24881.270 48.14 13.41 0.271 0.000 12.9 0.253 0.170 0.67 .09-.02-.02 .21 .38 .11 1.083 1880 165 169 1880 3.2 17638.417 39.13 12.93 0.276 0.000 10.1 0.257 0.181 0.69 .10-.01-.02 .36 .40 .15 1.019 1687 162 168 1687 2.6 14958.128 35.05 12.58 0.298 -0.000 10.2 0.276 0.199 0.72 .13-.04-.03 .58 .55 .18 0.968 1427 157 161 1427 0.9 12033.607 32.53 12.24 0.299 0.000 9.6 0.277 0.199 0.69 .25-.03-.04 .94 .58 .24 0.926 1098 152 158 1095 2.7 9997.618 32.62 11.98 0.279 0.000 8.7 0.260 0.216 0.74 .33-.01-.05 1.1 .72 .40 0.890 784 152 162 778 4.2 7049.615 30.22 11.81 0.311 0.000 8.4 0.283 0.312 0.97 .73-.05-.05 1.9 .96 .48 0.859 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) Intens # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 1951 328 336 1949 16.8 987.900 5.32 12.96 0.642 -0.476 4.0 0.452 0.841 1.28 .23 .01-.02 1.1 .73 .41 2230.469 1547 434 442 1546 0.4 3341.177 12.93 12.95 0.441 -0.275 7.2 0.339 0.565 1.09 .22-.04-.03 .88 .64 .25 4460.938 2444 590 598 2442 0.0 6520.727 20.36 13.08 0.356 -0.206 9.1 0.300 0.428 0.95 .15-.02-.02 .72 .50 .20 8921.875 3341 752 763 3338 0.0 13008.340 31.76 13.10 0.301 -0.123 11.4 0.271 0.311 0.83 .12-.03-.03 .59 .42 .14 17843.750 3864 749 758 3864 0.0 25788.653 46.64 13.34 0.256 -0.074 14.7 0.238 0.223 0.74 .06-.01-.02 .33 .28 .11 35687.500 3586 577 584 3585 0.0 51115.810 65.68 13.77 0.227 -0.025 19.7 0.209 0.170 0.68 .01-.01-.01 .17 .19 .09 71375.000 2356 321 324 2356 0.0 98299.085 91.91 14.05 0.188 0.033 23.9 0.174 0.146 0.71 .00-.01-.01 .13 .15 .09 142750.000 1230 135 135 1230 0.0 197978.10 145.27 14.54 0.157 0.019 33.1 0.144 0.131 0.77-.02-.02 .00 .11 .11 .10 285500.000 273 46 46 273 0.0 361429.63 192.31 14.19 0.158 0.100 43.1 0.142 0.100 0.72-.02-.02-.00 .12 .09 .08 571000.000 15 4 4 15 0.0 807036.40 227.47 12.51 0.125 0.064 62.7 0.111 0.120 0.88-.10 .04-.06 .23 .12 .13 1142000.0 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) #Sigmas # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 325 115 119 325100.0 174.403 0.60 12.37 1.966 -3.248 2.4 1.594 1.519 1.12 .49-.00-.05 1.9 1.2 .57 1.964 356 161 166 354 2.2 921.906 3.05 12.37 0.742 -0.581 2.7 0.523 0.850 1.29 .22 .04-.03 1.0 .75 .38 3.856 790 295 301 790 0.0 1906.893 5.65 12.39 0.484 -0.288 3.5 0.374 0.537 1.11 .25-.05-.02 1.1 .67 .40 7.572 1774 615 622 1774 0.0 5184.024 11.43 12.40 0.312 -0.139 4.5 0.256 0.339 0.91 .25-.03-.03 .96 .65 .28 14.869 3596 1039 1050 3594 0.0 12629.608 22.33 12.56 0.236 -0.078 7.2 0.207 0.240 0.75 .14-.02-.02 .67 .47 .19 29.198 5743 1209 1228 5739 0.0 26286.381 42.87 13.03 0.220 -0.018 11.7 0.197 0.186 0.72 .08-.02-.02 .34 .32 .11 57.335 4871 830 840 4870 0.0 55694.757 79.79 14.10 0.217 0.021 19.6 0.202 0.147 0.68 .01-.01-.02 .15 .18 .09 112.588 2333 333 334 2333 0.0 115927.83 154.89 15.25 0.188 0.013 31.3 0.171 0.132 0.71-.03-.02-.00 .11 .12 .09 221.087 776 104 104 776 0.0 216401.10 281.77 15.35 0.167 -0.003 50.3 0.153 0.134 0.82-.02-.03-.00 .15 .12 .11 434.143 43 16 16 43 0.0 422821.67 552.27 13.75 0.152 -0.027 85.3 0.135 0.137 0.92-.10-.02-.02 .24 .14 .14 852.518 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) Rsym # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 1468 865 867 1468 0.1 61281.303 80.51 13.53 0.015 0.001 1.2 0.069 0.158 0.71 .07-.01-.01 .42 .27 .15 0.030 1473 860 865 1473 0.2 58881.127 78.57 13.33 0.045 0.004 3.4 0.074 0.156 0.70 .07-.02-.01 .53 .38 .16 0.060 1462 860 865 1462 0.3 61749.819 81.00 13.44 0.075 0.011 5.7 0.090 0.150 0.69 .06-.00-.02 .43 .37 .14 0.090 1416 873 874 1416 0.6 58207.711 78.70 13.45 0.105 0.022 7.9 0.105 0.151 0.69 .07-.02-.02 .45 .32 .14 0.120 1386 882 889 1386 0.5 58844.293 77.45 13.45 0.135 0.030 9.9 0.126 0.162 0.73 .08-.02-.02 .53 .31 .17 0.150 1304 824 829 1304 0.5 56449.388 79.25 13.54 0.165 0.030 12.4 0.145 0.158 0.71 .09-.02-.01 .63 .32 .12 0.180 1236 805 809 1236 0.2 53671.295 78.24 13.44 0.195 0.031 14.3 0.171 0.162 0.72 .08-.02-.02 .48 .36 .15 0.210 1111 766 770 1111 0.3 52209.997 80.52 13.60 0.225 0.064 16.4 0.196 0.157 0.73 .08-.02-.02 .49 .31 .20 0.240 1065 762 764 1065 0.3 51429.252 79.46 13.52 0.255 0.062 18.4 0.222 0.162 0.73 .08-.01-.02 .46 .35 .18 0.270 1016 744 750 1016 0.5 44144.256 75.74 13.52 0.285 0.056 19.0 0.248 0.165 0.72 .07-.02-.03 .40 .33 .18 0.300 921 687 692 921 0.3 45709.785 79.92 13.59 0.315 0.066 21.1 0.273 0.159 0.69 .07 .00-.02 .44 .40 .16 0.330 867 680 686 867 0.5 39905.671 72.80 13.41 0.344 0.080 21.4 0.292 0.175 0.75 .09-.04-.01 .53 .33 .17 0.360 681 553 556 681 0.4 38445.832 71.07 13.46 0.374 0.063 22.8 0.318 0.179 0.74 .05-.03-.01 .36 .35 .18 0.390 592 494 496 592 0.5 39115.487 76.45 13.53 0.404 0.028 25.3 0.343 0.194 0.76 .12-.03-.03 .70 .45 .15 0.420 519 433 437 519 0.8 31249.906 64.55 13.46 0.434 -0.043 24.3 0.367 0.223 0.77 .06-.01-.01 .45 .41 .13 0.450 482 411 413 482 0.4 26289.681 58.69 13.38 0.465 -0.041 23.6 0.388 0.228 0.78 .06-.01-.01 .42 .24 .20 0.480 426 369 372 426 1.2 24635.098 52.09 13.10 0.493 -0.099 22.6 0.403 0.239 0.75 .16-.04-.02 .74 .50 .25 0.510 307 276 277 307 0.7 23245.230 55.67 13.42 0.525 -0.246 27.6 0.430 0.295 0.84 .16-.03-.02 .80 .54 .32 0.540 289 264 267 289 2.4 17183.321 41.27 13.22 0.555 -0.335 21.4 0.448 0.333 0.86 .15-.04-.03 .74 .37 .24 0.570 2577 1167 1176 2577 9.9 11324.974 36.69 13.30 0.791 -0.746 26.7 0.582 0.410 0.82 .15-.02-.02 .87 .66 .27 0.600 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) dI/I # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -0.500 3354 1379 1394 3354 7.4 14457.715 43.38 13.39 0.675 -0.676 27.1 0.520 0.348 0.78 .13-.03-.02 .81 .60 .23 -0.460 415 363 364 415 0.7 26424.218 62.17 13.76 0.438 -0.438 25.1 0.365 0.282 0.76 .02 .01-.00 .42 .43 .13 -0.420 423 378 379 423 0.5 32183.459 71.69 13.92 0.399 -0.399 24.9 0.342 0.244 0.70 .05 .00-.02 .67 .43 .15 -0.380 534 462 464 534 0.2 32043.075 67.33 13.62 0.360 -0.360 22.6 0.303 0.253 0.76 .06-.01-.00 .48 .36 .12 -0.340 599 480 485 599 0.2 34722.727 69.17 13.69 0.319 -0.319 20.2 0.269 0.230 0.72 .04 .00-.01 .42 .41 .18 -0.300 678 537 543 678 0.3 36601.935 72.39 13.65 0.280 -0.280 18.7 0.247 0.217 0.70 .03-.02-.02 .34 .31 .12 -0.260 687 545 547 687 0.1 40694.052 76.99 13.62 0.239 -0.239 17.1 0.218 0.203 0.70 .08-.03-.01 .53 .34 .22 -0.220 780 593 597 780 0.4 44374.938 77.96 13.50 0.199 -0.199 14.3 0.180 0.190 0.69 .07-.02-.02 .48 .36 .18 -0.180 850 637 638 850 0.5 45970.555 76.46 13.61 0.160 -0.160 11.8 0.150 0.189 0.71 .09-.02-.02 .65 .31 .15 -0.140 897 652 655 897 0.3 49856.454 79.04 13.60 0.120 -0.120 9.0 0.128 0.178 0.70 .06-.01-.01 .50 .31 .13 -0.100 923 655 658 923 0.0 52967.955 79.49 13.57 0.079 -0.079 6.0 0.101 0.166 0.67 .09-.01-.01 .52 .40 .13 -0.060 919 638 643 919 0.1 57235.326 80.15 13.40 0.040 -0.040 3.1 0.078 0.161 0.71 .09-.02-.02 .56 .42 .17 -0.020 966 655 655 966 0.0 63287.785 82.65 13.59 0.010 0.000 0.8 0.069 0.159 0.73 .05-.02-.01 .35 .27 .15 0.020 1056 691 694 1056 0.3 59618.928 76.28 13.32 0.040 0.040 3.0 0.069 0.144 0.68 .06-.01-.01 .49 .29 .14 0.060 1048 712 716 1048 0.7 66707.438 80.78 13.30 0.080 0.080 6.1 0.086 0.140 0.70 .05-.02-.02 .38 .34 .16 0.100 939 684 686 939 0.9 66705.165 78.95 13.41 0.119 0.119 9.2 0.108 0.139 0.70 .06-.01-.02 .41 .29 .17 0.140 911 656 662 911 0.4 68756.716 78.99 13.38 0.159 0.159 12.0 0.135 0.136 0.73 .10-.01-.02 .58 .34 .11 0.180 819 620 621 819 0.1 62299.652 79.50 13.44 0.200 0.200 15.0 0.169 0.138 0.73 .09-.01-.03 .40 .32 .11 0.220 751 604 606 751 0.5 62523.815 83.06 13.56 0.239 0.239 18.1 0.210 0.129 0.72 .10-.01-.03 .52 .36 .22 0.260 713 584 586 713 0.4 54139.647 78.33 13.35 0.278 0.278 18.7 0.233 0.132 0.74 .11-.02-.03 .46 .33 .20 0.300 621 520 523 621 0.5 54298.729 84.56 13.46 0.319 0.319 21.6 0.279 0.125 0.71 .12-.03-.03 .49 .35 .12 0.340 517 471 474 517 0.4 47964.932 77.99 13.13 0.359 0.359 22.7 0.307 0.129 0.73 .09-.04-.02 .44 .33 .23 0.380 367 331 335 367 1.1 43580.407 75.50 13.09 0.400 0.400 23.6 0.339 0.141 0.81 .16-.08-.05 .62 .41 .16 0.420 261 243 247 261 0.8 34622.055 63.82 12.97 0.438 0.438 22.1 0.372 0.141 0.77 .12-.04-.03 .45 .25 .13 0.460 570 443 445 570 4.2 21364.946 43.97 12.68 0.507 0.507 17.8 0.394 0.197 1.02 .21-.01-.03 .88 .54 .41 0.500 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) dI/sig # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 1695 897 902 1695 6.8 22542.641 35.83 12.65 0.014 0.001 0.5 0.083 0.169 0.70 .18-.03-.03 .90 .57 .30 1.000 1530 896 903 1530 5.2 25578.223 39.53 12.67 0.038 0.003 1.5 0.080 0.165 0.70 .16-.02-.02 .78 .52 .26 2.000 1352 847 853 1352 3.3 26807.159 42.92 12.65 0.058 0.007 2.5 0.092 0.170 0.72 .16-.03-.02 .86 .57 .27 3.000 1301 854 862 1301 3.6 25737.196 39.95 12.74 0.087 0.011 3.5 0.107 0.174 0.71 .14 .00-.02 .73 .52 .20 4.000 1095 764 768 1095 1.7 29073.431 45.57 12.87 0.099 0.004 4.5 0.112 0.175 0.72 .14 .00-.02 .65 .46 .23 5.000 969 731 736 969 1.0 29820.045 48.60 12.87 0.113 -0.000 5.5 0.112 0.177 0.72 .11-.01-.02 .57 .35 .17 6.000 864 674 677 864 1.2 33071.203 53.15 13.01 0.122 0.001 6.5 0.121 0.174 0.71 .11-.02-.03 .59 .41 .18 7.000 792 609 610 792 0.3 36891.279 56.42 12.97 0.133 0.015 7.5 0.123 0.167 0.69 .13-.03-.02 .52 .37 .16 8.000 739 568 575 739 0.1 36530.831 59.95 13.28 0.142 0.004 8.5 0.126 0.166 0.69 .09-.01-.02 .45 .38 .12 9.000 666 545 547 666 0.0 36407.407 61.22 13.28 0.155 -0.002 9.5 0.135 0.172 0.70 .07-.01-.01 .37 .26 .12 10.000 597 484 485 597 0.0 42234.489 67.42 13.46 0.156 0.020 10.5 0.143 0.169 0.72 .07-.03-.02 .43 .36 .12 11.000 564 462 468 564 0.2 41288.307 69.84 13.49 0.164 -0.001 11.5 0.147 0.173 0.73 .11-.04-.03 .61 .40 .16 12.000 495 412 414 495 0.2 45950.525 77.18 13.62 0.162 0.017 12.5 0.156 0.161 0.70 .06-.02-.03 .35 .35 .21 13.000 481 389 391 481 0.0 40842.112 68.39 13.58 0.197 0.002 13.5 0.174 0.158 0.63 .07-.04-.02 .45 .31 .11 14.000 450 377 379 450 0.0 43199.399 79.87 13.83 0.181 0.025 14.5 0.167 0.165 0.70 .06-.02-.01 .34 .33 .13 15.000 395 339 340 395 0.0 44640.370 77.65 13.74 0.200 -0.015 15.5 0.172 0.176 0.72 .08 .00-.02 .62 .41 .12 16.000 410 365 366 410 0.0 48923.255 83.61 13.80 0.197 0.043 16.5 0.177 0.150 0.65 .03-.01-.02 .25 .23 .11 17.000 374 322 322 374 0.0 44949.830 82.32 13.97 0.213 0.015 17.5 0.185 0.187 0.78 .06 .01-.02 .32 .28 .10 18.000 329 282 282 329 0.0 50543.163 92.41 13.79 0.200 0.011 18.5 0.186 0.153 0.64 .04-.02-.01 .24 .33 .10 19.000 315 266 267 315 0.0 51256.453 87.46 13.92 0.223 0.026 19.5 0.192 0.191 0.80 .05-.04-.01 .28 .29 .11 20.000 320 287 287 320 0.0 59102.871 99.28 13.85 0.206 0.040 20.5 0.195 0.151 0.68 .07-.03-.03 .43 .36 .13 21.000 272 248 251 272 0.0 56097.745 92.71 13.92 0.232 0.039 21.5 0.204 0.169 0.72 .05-.02-.01 .25 .21 .11 22.000 282 247 248 282 0.0 57165.711 97.94 14.17 0.230 0.044 22.5 0.209 0.163 0.70 .04-.02-.02 .24 .27 .09 23.000 256 231 231 256 0.0 56641.884 98.42 14.22 0.239 0.047 23.5 0.215 0.172 0.73 .00-.02-.02 .21 .21 .10 24.000 4055 920 927 4055 0.1 87791.644 146.43 14.66 0.305 -0.020 45.1 0.257 0.159 0.73-.01-.02-.01 .20 .26 .11 25.000 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) Overall # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 20607 1627 1659 20598 1.6 45388.650 74.21 13.44 0.201 -0.000 15.4 0.184 0.149 0.72 .09-.02-.02 .57 .40 .18 1.000 Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) Centric # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 1397 164 183 1393 4.4 63469.861 87.09 13.30 0.152 0.000 13.2 0.144 0.094 0.59 .05-.03-.01 .55 .39 .17 1.000 Coverage Statistics Integration of neal054 ...1.1(1): component 1 in sample 1 (component 1 in neal054_0m.raw) .......Shell...... Angstrms #Obs Theory %Compl Redund Rsym Pairs %Pairs Rshell #Sigma %<2s to 1.850 183 183 100.00 20.17 0.167 183 100.00 0.167 130.94 0.8 to 1.469 346 346 100.00 19.71 0.174 346 100.00 0.189 68.08 1.3 to 1.283 511 511 100.00 18.39 0.181 511 100.00 0.220 67.27 0.8 to 1.166 682 682 100.00 17.16 0.187 680 99.71 0.253 54.11 1.4 to 1.083 841 841 100.00 16.33 0.192 839 99.76 0.271 48.14 1.4 to 1.019 1010 1010 100.00 15.46 0.195 1004 99.41 0.276 39.13 3.2 to 0.968 1178 1178 100.00 14.68 0.198 1166 98.98 0.298 35.05 2.6 to 0.926 1339 1339 100.00 13.98 0.200 1323 98.81 0.299 32.53 0.9 to 0.890 1497 1498 99.93 13.24 0.201 1475 98.46 0.279 32.62 2.7 to 0.859 1659 1662 99.82 12.42 0.201 1627 97.89 0.311 30.22 4.2 Local LS refinement averages ============== 10/26/2021 10:27:54 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Local averages for component 1.1(1) (component 1 in sample 1, 1 in file) Number of local refinements averaged: 33 Averaged orientation ('UB') matrix: 0.1438330 0.0359078 -0.0039591 0.0300736 -0.0027025 0.0770702 0.0659929 -0.0770297 -0.0045506 Weighted average cell constants: A B C Alpha Beta Gamma Vol 6.2517 11.7594 13.0273 90.000 96.691 90.000 951.20 0.0001 0.0002 0.0002 0.000 0.001 0.000 0.04 Std deviations of the 33 input local LS results: 0.0074 0.0159 0.0095 0.000 0.098 0.000 2.91 Range of reflections used: Worst res Best res Min 2Theta Max 2Theta 12.9330 0.8599 6.835 127.412 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -3.9879 -0.4471 0.0714 -0.1850 -0.1841 0.8361 Unconstrained global unit cell refinement ============== 10/26/2021 10:27:54 Performing final unit cell least squares on file /smb/isengard/data/neal054/work/neal054_01._ma Input file contains 18424 reflections Refinement includes 1 sample Sample 1 contains component 1 Maximum allowed reflections = 9999 1 reflection will be stored in memory per 2 reflections read ................ Global Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (9212 input reflections)... Frame rows, columns: 1024 1536 Frame width (deg): 1.000 Relative SVD-filter threshold: 0.0000010 Starting gradient-expansion term: 0.0020000 Weighting multiplier for Z terms: 1.0000000 Minimum elements to filter: 0 Maximum number of LS cycles: 25 Vertical tilt of beam (deg): 0.2200 Individual reflection weights will be used in the refinement Wavelength, relative uncertainty: 1.5418400, 0.0000058 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: 'RLV.Excl' are reflections excluded after cycle 1 because RLV error exceeded 0.0250: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 9212 9 9203 12.9495 0.8595 6.826 127.512 Orientation ('UB') matrix: 0.1437024 0.0359763 -0.0036683 0.0293984 -0.0028422 0.0770048 0.0661421 -0.0769742 -0.0044917 A B C Alpha Beta Gamma Vol 6.25710 11.76275 13.03734 89.9577 96.6532 89.9844 953.10 0.00005 0.00009 0.00009 0.0003 0.0003 0.0003 0.02 Corrected for goodness of fit: 0.00050 0.00092 0.00101 0.0028 0.0027 0.0028 0.18 Crystal system constraint: 0 (Unconstrained) Parameter constraint mask: 0 (0 = 0[hex]) Eulerian angles (deg): 8.776 96.153 24.422 Goniometer zeros (deg): 0.0000* -0.1288 0.0000* -0.0564 (*=never refined) Crystal translations (pixels): 0.1710 -0.3341 -0.2622 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -4.3924 0.1281 0.0817 -0.1202 -0.1548 0.7447 Refinement statistics: StartingRes FinalRes GOF #Cycles #Filtered Code 9.89978e+06 3.11292e+06 10.65 3 0 0 Overall statistics for terms in X, Y, and Z: X Y Z Number of nonzero-weight terms: 9203 9203 9055 Average input ESD (pix, pix, deg): 0.24765 0.20594 0.07963 Goodness of fit: 8.83237 15.02160 5.92930 Highest-magnitude correlations: 1 0.71639 Distance1 / X-Center1 2 0.68736 X-Center1 / B1 3 0.67418 Distance1 / B1 4 -0.67383 Yaw1 / Distance1 5 0.66989 X-Center1 / A1 6 0.66968 X-Center1 / C1 7 0.66303 Distance1 / A1 8 -0.65470 EuPhi1 / Gamma1 9 0.64762 Distance1 / C1 10 -0.62570 EuChi1 / Alpha1 New orientation is in /smb/isengard/data/neal054/work/neal054_0u.p4p Constrained global unit cell refinement ================= 10/26/2021 10:27:55 Performing final unit cell least squares on file /smb/isengard/data/neal054/work/neal054_01._ma Input file contains 18424 reflections Refinement includes 1 sample Sample 1 contains component 1 Maximum allowed reflections = 9999 1 reflection will be stored in memory per 2 reflections read ................ Global Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (9212 input reflections)... Frame rows, columns: 1024 1536 Frame width (deg): 1.000 Relative SVD-filter threshold: 0.0000010 Starting gradient-expansion term: 0.0020000 Weighting multiplier for Z terms: 1.0000000 Minimum elements to filter: 0 Maximum number of LS cycles: 25 Vertical tilt of beam (deg): 0.2200 Individual reflection weights will be used in the refinement Wavelength, relative uncertainty: 1.5418400, 0.0000058 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: 'RLV.Excl' are reflections excluded after cycle 1 because RLV error exceeded 0.0250: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 9212 9 9203 12.9508 0.8593 6.825 127.562 Orientation ('UB') matrix: 0.1437147 0.0359799 -0.0036605 0.0294123 -0.0027996 0.0769963 0.0661086 -0.0769719 -0.0045115 A B C Alpha Beta Gamma Vol 6.25717 11.76303 13.03874 90.0000 96.6572 90.0000 953.22 0.00005 0.00009 0.00009 0.0000 0.0003 0.0000 0.02 Corrected for goodness of fit: 0.00050 0.00092 0.00101 0.0000 0.0027 0.0000 0.18 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: 0 (0 = 0[hex]) Eulerian angles (deg): 8.792 96.130 24.408 Goniometer zeros (deg): 0.0000* -0.1264 0.0000* -0.0491 (*=never refined) Crystal translations (pixels): 0.1772 -0.3031 -0.2910 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -4.4123 0.1187 0.0821 -0.1261 -0.1615 0.7431 Refinement statistics: StartingRes FinalRes GOF #Cycles #Filtered Code 3.18093e+06 3.14487e+06 10.70 2 0 0 Overall statistics for terms in X, Y, and Z: X Y Z Number of nonzero-weight terms: 9203 9203 9055 Average input ESD (pix, pix, deg): 0.24765 0.20594 0.07963 Goodness of fit: 8.83467 15.13949 5.91862 Highest-magnitude correlations: 1 0.71520 Distance1 / X-Center1 2 0.68826 X-Center1 / B1 3 0.67268 Distance1 / B1 4 -0.67262 Yaw1 / Distance1 5 0.67188 X-Center1 / A1 6 0.66984 X-Center1 / C1 7 0.66237 Distance1 / A1 8 0.64705 Distance1 / C1 9 0.59502 Chi Zero1 / Y-Center1 10 -0.55826 Chi Zero1 / Pitch1 New orientation is in /smb/isengard/data/neal054/work/neal054_0m.p4p End global unit cell refinement ========================= 10/26/2021 10:27:56