@@ -112,7 +112,7 @@ This model model covers the full-length sequence of MDM2, but for docking we onl
112112This domain corresponds to residues 26 to 109. Check out [ Family & Domains] ( https://www.uniprot.org/uniprotkb/P23804/entry#family_and_domains ) {: target ="_ blank"} section of the UniProt to see all other regions of the protein.
113113The remaining regions, particularly the disordered one, are known not to interact with the peptide, so it's a good idea remove them, both to make the docking problem easier, and to reduce the computational cost of the docking.
114114
115- <a class =" prompt prompt-info " > Click on the download icon ( right end of the yellow ribbon) to obtain this model ( file name ** AF-P23804-F1-model_v4.pdb** ).
115+ <a class =" prompt prompt-info " > Click the download icon at the right end of the yellow ribbon to obtain this model. At the time this tutorial was created, the file name was ** AF-P23804-F1-model_v4.pdb** . With future updates to the AlphaFold Database, the version tag “ ** v4 ** ” will change.
116116</a >
117117<a class =" prompt prompt-info " > Move downloaded model ** AF-P23804-F1-model_v4.pdb** to your work directory, e.g. ** HADDOCK3-protein-peptide/**
118118</a >
@@ -479,7 +479,7 @@ _**Note**_ that pre-computed best-practice run - with all recommended settings a
479479
480480## Analysis of docking results
481481
482- Once your run has completed (or oncw you open precomputed ` runs/run1/ ` ), inspect the content of the resulting directory. You will find the various steps (modules) of the defined workflow numbered sequentially:
482+ Once your run has completed (or once you open precomputed ` runs/run1/ ` ), inspect the content of the resulting directory. You will find the various steps (modules) of the defined workflow numbered sequentially:
483483
484484{% highlight shell %}
485485> ls runs/
@@ -583,33 +583,33 @@ To extract most of the avalilable information about the model(s), one should loo
583583This directory will always contain a ` capri_ss.tsv ` file, which contains the model names, rankings and statistics, e.g. ` 11_caprieval/capri_ss.tsv ` :
584584
585585<pre style =" background-color #DAE4E7 " >
586- model md5 caprieval_rank score irmsd fnat lrmsd ilrmsd dockq rmsd cluster_id cluster_ranking model-cluster_ranking air angles bonds bsa cdih coup dani desolv dihe elec improper rdcs rg sym total vdw vean xpcs
587- ../05_emref/emref_175 .pdb - 1 -108.487 1.978 0.229 4.403 4.433 0.461 1.700 1 1 1 9.126 0.000 0.000 1440.260 0.000 0.000 0.000 -17.7640.000 -333.853 0.000 0.000 0.000 0.000 -349.593 -24.865 0.000 0.000
588- ../05_emref/emref_692 .pdb - 2 -100.478 3.890 0.188 9.510 9.464 0.254 3.324 5 2 1 4.749 0.000 0.000 1476.810 0.000 0.000 0.000 -21.4630.000 -164.223 0.000 0.000 0.000 0.000 -206.119 -46.645 0.000 0.000
589- ../05_emref/emref_98 .pdb - 3 -100.226 5.959 0.083 14.636 14.611 0.132 5.034 1 1 2 2.106 0.000 0.000 1174.060 0.000 0.000 0.000 -31.1890.000 -118.077 0.000 0.000 0.000 0.000 -161.604 -45.633 0.000 0.000
590- ../05_emref/emref_292 .pdb - 4 -95.360 4.446 0.167 10.556 10.589 0.221 3.742 2 3 1 10.580 0.000 0.000 1147.310 0.000 0.000 0.000 -25.872 0.000 -210.751 0.000 0.000 0.000 0.000 -228.566 -28.396 0.000 0.000
591- ../05_emref/emref_505 .pdb - 5 -94.092 3.799 0.146 9.326 9.281 0.245 3.252 5 2 2 35.123 0.000 0.000 1410.450 0.000 0.000 0.000 -19.475 0.000 -103.134 0.000 0.000 0.000 0.000 -125.514 -57.503 0.000 0.000
592- ../05_emref/emref_305 .pdb - 6 -92.845 5.424 0.062 12.809 12.828 0.146 4.541 2 3 2 8.091 0.000 0.000 1283.300 0.000 0.000 0.000 -7.136 0.000 -231.428 0.000 0.000 0.000 0.000 -263.570 -40.233 0.000 0.000
593- ../05_emref/emref_501 .pdb - 7 -92.499 6.364 0.167 16.694 16.620 0.142 5.520 9 4 1 38.783 0.000 0.000 1291.390 0.000 0.000 0.000 -20.593 0.000 -192.180 0.000 0.000 0.000 0.000 -190.745 -37.348 0.000 0.000
594- ../05_emref/emref_248 .pdb - 8 -92.432 2.317 0.229 5.352 5.367 0.414 1.988 1 1 3 16.925 0.000 0.000 1376.260 0.000 0.000 0.000 -18.819 0.000 -179.963 0.000 0.000 0.000 0.000 -202.352 -39.313 0.000 0.000
595- ../05_emref/emref_61 .pdb - 9 -91.648 3.427 0.104 8.856 8.849 0.248 2.990 1 1 4 5.463 0.000 0.000 1164.080 0.000 0.000 0.000 -27.465 0.000 -84.313 0.000 0.000 0.000 0.000 -126.716 -47.867 0.000 0.000
586+ model md5 caprieval_rank score irmsd fnat lrmsd ilrmsd dockq rmsd cluster_id cluster_ranking model-cluster_ranking air angles bonds bsa cdih coup dani desolv dihe elec improper rdcs rg sym total vdw vean xpcs
587+ ../05_emref/emref_280 .pdb - 1 -103.403 1.437 0.458 3.139 3.184 0.620 1.249 1 1 1 11.045 66.508 10.291 1266.690 0.000 0.000 0.000 -42.226519.082 -110.279 13.374 0.000 0.000 0.000 -139.461 -40.226 0.000 0.000
588+ ../05_emref/emref_331 .pdb - 2 -101.588 2.256 0.229 5.365 5.385 0.417 1.941 1 1 2 9.775 64.115 13.897 1420.890 0.000 0.000 0.000 -16.012541.892 -295.776 16.619 0.000 0.000 0.000 -313.399 -27.398 0.000 0.000
589+ ../05_emref/emref_195 .pdb - 3 -98.641 3.134 0.188 7.947 7.992 0.302 2.658 1 1 3 30.399 59.802 10.347 1236.320 0.000 0.000 0.000 -31.515 541.989-164.995 13.680 0.000 0.000 0.000 -171.762 -37.167 0.000 0.000
590+ ../05_emref/emref_87 .pdb - 4 -97.050 5.607 0.042 13.802 13.778 0.128 4.714 1 1 4 12.931 66.559 10.655 1383.200 0.000 0.000 0.000 -30.812 534.429-154.782 15.061 0.000 0.000 0.000 -178.425 -36.575 0.000 0.000
591+ ../05_emref/emref_535 .pdb - 5 -91.671 7.347 0.125 18.121 18.097 0.115 6.173 8 2 1 37.430 56.527 10.334 1267.570 0.000 0.000 0.000 -25.055 530.791-221.283 12.885 0.000 0.000 0.000 -209.955 -26.103 0.000 0.000
592+ ../05_emref/emref_516 .pdb - 6 -91.505 6.299 0.167 15.940 15.926 0.147 5.332 8 2 2 3.678 59.310 10.443 1193.220 0.000 0.000 0.000 -28.827 523.618-164.442 14.663 0.000 0.000 0.000 -190.921 -30.157 0.000 0.000
593+ ../05_emref/emref_969 .pdb - 7 -90.572 7.556 0.146 18.350 18.325 0.120 6.340 5 5 1 36.431 56.119 9.840 1306.030 0.000 0.000 0.000 -28.212 528.441-135.020 14.626 0.000 0.000 0.000 -137.588 -38.999 0.000 0.000
594+ ../05_emref/emref_271 .pdb - 8 -89.669 3.531 0.104 9.525 9.502 0.233 3.053 1 1 5 3.724 65.185 10.717 1142.830 0.000 0.000 0.000 -29.924 520.532-70.314 14.768 0.000 0.000 0.000 -112.645 -46.054 0.000 0.000
595+ ../05_emref/emref_852 .pdb - 9 -87.644 9.828 0.146 25.599 25.541 0.089 8.298 3 4 1 58.163 55.462 10.341 1304.070 0.000 0.000 0.000 -26.725 526.028-121.548 12.783 0.000 0.000 0.000 -105.811 -42.426 0.000 0.000
596596...
597597</pre >
598598
599599
600600In case where the caprieval module was called after a clustering step, an additional ` capri_clt.tsv ` file will be present in the directory. This file contains the cluster ranking and score statistics, averaged over the minimum number of models defined for clustering (4 by default), with their corresponding standard deviations, e.g. ` 11_caprieval/capri_clt.tsv ` :
601601
602602<pre style =" background-color #DAE4E7 " >
603- cluster_rank cluster_id n under_eval score score_std irmsd irmsd_std fnat fnat_std lrmsd lrmsd_std dockq dockq_std ilrmsd ilrmsd_std rmsd rmsd_std air air_std bsa bsa_std desolv desolv_std elec elec_std total total_std vdw vdw_std caprieval_rank
604- 1 1 90 - -98.198 6.822 3.420 1.561 0.161 0.068 8.312 4.011 0.314 0.131 8.315 3.990 2.928 1.307 8.405 5.510 1288.665 121.768 -23.809 5.685 -179.05195.731 -210.066 84.887 -39.419 8.969 1
605- 2 5 12 - -87.901 10.237 3.329 0.576 0.182 0.056 8.046 1.507 0.299 0.065 8.010 1.495 2.853 0.486 17.886 11.509 1278.430 172.834 -21.787 6.034 -137.80822.462 -160.262 29.104 -40.340 12.703 2
606- 3 2 29 - -87.896 6.834 5.759 1.265 0.099 0.050 13.673 3.101 0.155 0.040 13.682 3.075 4.833 1.064 14.920 11.076 1210.532 78.007 -16.600 12.142 -184.88883.105 -205.779 86.544 -35.810 9.490 3
607- 4 9 6 - -77.482 8.980 6.432 1.325 0.120 0.040 16.392 3.663 0.135 0.037 16.344 3.631 5.516 1.143 24.593 16.023 1092.057 118.002 -24.420 3.408 -92.25458.414 -104.731 52.843 -37.070 2.519 4
608- 5 3 14 - -76.449 7.822 9.812 0.673 0.094 0.010 25.283 2.176 0.073 0.007 25.240 2.158 8.321 0.597 13.161 15.804 1153.420 99.208 -10.555 4.474 -194.41873.604 -209.584 58.464 -28.326 11.725 5
609- 6 4 14 - -75.768 8.698 8.656 0.051 0.031 0.010 22.081 0.196 0.063 0.004 22.155 0.181 7.331 0.046 9.422 2.845 1180.285 94.733 -7.799 2.862 -149.28135.997 -178.914 34.066 -39.055 5.437 6
610- 7 7 9 - -74.858 4.797 6.942 0.582 0.078 0.017 17.108 1.215 0.108 0.015 17.093 1.214 5.891 0.458 25.698 16.927 1160.588 81.306 -19.064 9.579 -127.49268.554 -134.659 79.410 -32.865 8.559 7
611- 8 6 11 - -63.640 1.862 7.323 0.773 0.042 0.026 19.234 1.937 0.083 0.018 19.289 1.951 6.206 0.656 7.153 3.709 948.450 112.263 -10.060 8.375 -128.485 47.644 -149.931 50.337 -28.598 3.513 8
612- 9 8 6 - -63.561 3.071 6.482 0.648 0.073 0.056 16.731 1.737 0.111 0.032 16.730 1.735 5.538 0.570 14.238 6.930 1013.990 34.855 -13.123 5.508 -75.58332.708 -98.090 36.421 -36.745 2.992 9
603+ cluster_rank cluster_id n under_eval score score_std irmsd irmsd_std fnat fnat_std lrmsd lrmsd_std dockq dockq_std ilrmsd ilrmsd_std rmsd rmsd_std air air_std bsa bsa_std desolv desolv_std elec elec_std total total_std vdw vdw_std caprieval_rank
604+ 1 1 125 - -100.170 2.477 3.108 1.562 0.229 0.150 7.563 3.983 0.367 0.179 7.585 3.960 2.640 1.297 16.037 8.367 1326.775 77.191 -30.141 9.327 -181.458 69.133 -200.762 66.680 -35.341 4.791 1
605+ 2 8 5 - -84.151 10.090 7.100 0.463 0.115 0.056 17.505 0.912 0.117 0.024 17.503 0.917 5.970 0.369 23.103 16.128 1257.242 46.358 -22.902 7.088 -139.000 57.498 -151.657 49.813 -35.759 8.016 2
606+ 3 2 16 - -82.312 1.350 8.538 0.082 0.052 0.010 22.035 0.263 0.071 0.004 22.085 0.274 7.229 0.078 9.269 3.596 1253.533 28.777 -12.127 1.805 -135.983 5.649 -170.630 2.214 -43.916 2.976 3
607+ 4 3 11 - -76.833 7.460 10.099 0.229 0.089 0.037 26.372 0.764 0.068 0.013 26.323 0.764 8.541 0.203 25.125 22.462 1089.075 126.968 -18.911 5.253 -114.106 15.228 -126.594 27.678 -37.614 3.485 4
608+ 5 5 8 - -76.379 8.245 8.514 0.753 0.094 0.052 21.566 2.476 0.088 0.021 21.533 2.461 7.179 0.662 18.685 11.196 1126.436 129.493 -19.390 8.808 -132.176 35.568 -145.914 32.684 -32.423 4.286 5
609+ 6 4 9 - -76.368 4.881 6.269 0.328 0.068 0.023 16.667 0.891 0.110 0.009 16.736 0.899 5.301 0.268 24.795 13.112 1150.585 62.269 -24.017 3.038 -52.364 14.345 -71.926 11.076 -44.357 4.763 6
610+ 7 6 7 - -72.663 6.002 4.009 0.629 0.177 0.074 10.705 2.214 0.236 0.067 10.682 2.189 3.427 0.548 26.332 15.668 1211.172 38.298 -17.933 15.664 -107.707 63.530 -117.197 64.538 -35.821 7.280 7
611+ 8 7 7 - -67.701 9.637 9.540 0.728 0.068 0.034 24.795 2.084 0.066 0.018 24.756 2.102 8.109 0.624 3.507 4.671 1035.520 65.979 -12.564 9.268 -91.881 22.162 -125.484 21.545 -37.111 6.027 8
612+ 9 9 4 - -63.502 1.756 6.879 1.034 0.156 0.067 17.669 3.435 0.134 0.028 17.629 3.433 5.860 0.923 34.061 17.099 1001.322 75.611 -21.500 3.965 -70.569 48.643 -67.802 52.681 -31.294 8.104 9
613613</pre >
614614
615615In this file you find the cluster rank (which corresponds to the naming of the clusters in the previous ` seletop ` directory), the cluster ID (which is related to the size of the cluster, 1 being always the largest cluster), the number of models (column ` n ` ) in the cluster and the corresponding statistics (averages + standard deviations).
@@ -636,65 +636,65 @@ bash ./scripts/extract-capri-stats.sh ./runs/run1
636636 </summary >
637637<pre >
638638==============================================
639- == runs/run1 /02_caprieval/capri_ss.tsv
639+ == . /02_caprieval/capri_ss.tsv
640640==============================================
641- Total number of acceptable or better models: 82 out of 999
642- Total number of medium or better models: 2 out of 999
641+ Total number of acceptable or better models: 101 out of 999
642+ Total number of medium or better models: 5 out of 999
643643Total number of high quality models: 0 out of 999
644-
645- First acceptable model - rank: 1 i-RMSD: 2.232 Fnat: 0.271 DockQ: 0.425
646- First medium model - rank: 2 i-RMSD: 1.845 Fnat: 0.271 DockQ: 0.491
647- Best model - rank: 2 i-RMSD: 1.845 Fnat: 0.271 DockQ: 0.491
644+
645+ First acceptable model - rank: 1 i-RMSD: 2.651 Fnat: 0.229 DockQ: 0.363
646+ First medium model - rank: 2 i-RMSD: 1.914 Fnat: 0.271 DockQ: 0.470
647+ Best model - rank: 4 i-RMSD: 1.774 Fnat: 0.250 DockQ: 0.485
648648==============================================
649- == runs/run1 /04_caprieval/capri_ss.tsv
649+ == . /04_caprieval/capri_ss.tsv
650650==============================================
651- Total number of acceptable or better models: 82 out of 999
652- Total number of medium or better models: 1 out of 999
651+ Total number of acceptable or better models: 102 out of 999
652+ Total number of medium or better models: 3 out of 999
653653Total number of high quality models: 0 out of 999
654-
655- First acceptable model - rank: 2 i-RMSD: 3.983 Fnat: 0.167 DockQ: 0.230
656- First medium model - rank: 12 i-RMSD: 1.843 Fnat: 0.438 DockQ: 0.551
657- Best model - rank: 12 i-RMSD: 1.843 Fnat: 0.438 DockQ: 0.551
654+
655+ First acceptable model - rank: 1 i-RMSD: 2.574 Fnat: 0.083 DockQ: 0.318
656+ First medium model - rank: 12 i-RMSD: 1.517 Fnat: 0.396 DockQ: 0.584
657+ Best model - rank: 12 i-RMSD: 1.517 Fnat: 0.396 DockQ: 0.584
658658==============================================
659- == runs/run1 /06_caprieval/capri_ss.tsv
659+ == . /06_caprieval/capri_ss.tsv
660660==============================================
661- Total number of acceptable or better models: 83 out of 999
662- Total number of medium or better models: 1 out of 999
661+ Total number of acceptable or better models: 103 out of 999
662+ Total number of medium or better models: 3 out of 999
663663Total number of high quality models: 0 out of 999
664-
665- First acceptable model - rank: 2 i-RMSD: 2.110 Fnat: 0.375 DockQ: 0.489
666- First medium model - rank: 7 i-RMSD: 1.803 Fnat: 0.438 DockQ: 0.559
667- Best model - rank: 7 i-RMSD: 1.803 Fnat: 0.438 DockQ: 0.559
664+
665+ First acceptable model - rank: 1 i-RMSD: 1.437 Fnat: 0.458 DockQ: 0.620
666+ First medium model - rank: 1 i-RMSD: 1.437 Fnat: 0.458 DockQ: 0.620
667+ Best model - rank: 1 i-RMSD: 1.437 Fnat: 0.458 DockQ: 0.620
668668==============================================
669- == runs/run1 /08_caprieval/capri_ss.tsv
669+ == . /08_caprieval/capri_ss.tsv
670670==============================================
671- Total number of acceptable or better models: 44 out of 200
672- Total number of medium or better models: 1 out of 200
671+ Total number of acceptable or better models: 57 out of 200
672+ Total number of medium or better models: 3 out of 200
673673Total number of high quality models: 0 out of 200
674-
675- First acceptable model - rank: 2 i-RMSD: 2.110 Fnat: 0.375 DockQ: 0.489
676- First medium model - rank: 7 i-RMSD: 1.803 Fnat: 0.438 DockQ: 0.559
677- Best model - rank: 7 i-RMSD: 1.803 Fnat: 0.438 DockQ: 0.559
674+
675+ First acceptable model - rank: 1 i-RMSD: 1.437 Fnat: 0.458 DockQ: 0.620
676+ First medium model - rank: 1 i-RMSD: 1.437 Fnat: 0.458 DockQ: 0.620
677+ Best model - rank: 1 i-RMSD: 1.437 Fnat: 0.458 DockQ: 0.620
678678==============================================
679- == runs/run1 /11_caprieval/capri_ss.tsv
679+ == . /11_caprieval/capri_ss.tsv
680680==============================================
681- Total number of acceptable or better models: 44 out of 198
682- Total number of medium or better models: 1 out of 198
683- Total number of high quality models: 0 out of 198
684-
685- First acceptable model - rank: 2 i-RMSD: 2.110 Fnat: 0.375 DockQ: 0.489
686- First medium model - rank: 6 i-RMSD: 1.803 Fnat: 0.438 DockQ: 0.559
687- Best model - rank: 6 i-RMSD: 1.803 Fnat: 0.438 DockQ: 0.559
681+ Total number of acceptable or better models: 57 out of 192
682+ Total number of medium or better models: 3 out of 192
683+ Total number of high quality models: 0 out of 192
684+
685+ First acceptable model - rank: 1 i-RMSD: 1.437 Fnat: 0.458 DockQ: 0.620
686+ First medium model - rank: 1 i-RMSD: 1.437 Fnat: 0.458 DockQ: 0.620
687+ Best model - rank: 1 i-RMSD: 1.437 Fnat: 0.458 DockQ: 0.620
688688==============================================
689- == runs/run1 /13_caprieval/capri_ss.tsv
689+ == . /13_caprieval/capri_ss.tsv
690690==============================================
691691Total number of acceptable or better models: 5 out of 36
692692Total number of medium or better models: 1 out of 36
693693Total number of high quality models: 0 out of 36
694-
695- First acceptable model - rank: 2 i-RMSD: 2.110 Fnat: 0.375 DockQ: 0.489
696- First medium model - rank: 6 i-RMSD: 1.803 Fnat: 0.438 DockQ: 0.559
697- Best model - rank: 6 i-RMSD: 1.803 Fnat: 0.438 DockQ: 0.559
694+
695+ First acceptable model - rank: 1 i-RMSD: 1.437 Fnat: 0.458 DockQ: 0.620
696+ First medium model - rank: 1 i-RMSD: 1.437 Fnat: 0.458 DockQ: 0.620
697+ Best model - rank: 1 i-RMSD: 1.437 Fnat: 0.458 DockQ: 0.620
698698</pre >
699699</details >
700700<br >
@@ -763,7 +763,10 @@ _**Note:**_ You can hide or display a model by clicking on its name in the right
763763 <summary style =" bold " >
764764 <b><i>See the overlay of the selected model onto the reference structure </i></b> <i class="material-icons">expand_more</i>
765765 </summary >
766- <i >Top-ranked model of the top cluster (cluster_1_model_1) superimposed onto the reference structure.</i >
766+ <i >Top-ranked model from the top cluster (cluster_1_model_1) superimposed onto the reference structure.
767+ The modeled protein is shown in cyan with its peptide colored in the standard spectrum.
768+ The reference protein is shown in green with its peptide colored in a darker variant of the spectrum.
769+ </i >
767770 <br >
768771 <figure style =" text-align center ;" >
769772 <img width="95%" src="/education/HADDOCK3/HADDOCK3-protein-peptide/png/aligned.png">
@@ -872,24 +875,28 @@ freesasa --format=rsa AF_MDM2_26_109.pdb
872875 The column of interest is ` All-atoms ` , sub-column ` REL `
873876<pre >
874877REM FreeSASA 2.1.2
875- REM Absolute and relative SASAs for AF_MDM2_26_109.pdb
878+ REM Absolute and relative SASAs for pdbs/ AF_MDM2_26_109.pdb
876879REM Atomic radii and reference values for relative SASA: ProtOr
877880REM Chains: A
878881REM Algorithm: Lee & Richards
879882REM Probe-radius: 1.40
880883REM Slices: 20
881884REM RES _ NUM All-atoms Total-Side Main-Chain Non-polar All polar
882885REM ABS REL ABS REL ABS REL ABS REL ABS REL
883- RES PRO A 30 29.26 21.3 5.87 5.4 23.39 85.0 5.87 4.8 23.39 145.4
884- RES LYS A 31 87.65 42.8 87.13 53.5 0.52 1.2 45.91 41.3 41.74 44.5
885- RES PRO A 32 109.77 80.0 102.81 93.7 6.96 25.3 104.24 86.1 5.53 34.4
886- RES LEU A 33 95.62 53.3 95.57 68.4 0.05 0.1 95.57 67.1 0.05 0.1
886+ RES THR A 26 154.31 109.8 106.32 107.8 48.00 114.4 89.64 120.4 64.67 97.8
887+ RES LEU A 27 123.68 68.9 96.37 68.9 27.30 68.6 96.39 67.7 27.28 73.4
888+ RES VAL A 28 19.16 12.6 18.39 16.6 0.76 1.8 19.16 16.6 0.00 0.0
889+ RES ARG A 29 136.97 57.5 136.14 69.4 0.83 2.0 36.29 49.6 100.68 61.0
890+ RES PRO A 30 4.19 3.1 0.00 0.0 4.19 15.2 0.00 0.0 4.19 26.0
891+ RES LYS A 31 87.33 42.6 86.72 53.2 0.61 1.5 46.06 41.5 41.28 44.0
892+ RES PRO A 32 110.32 80.4 103.66 94.5 6.66 24.2 104.86 86.6 5.45 33.9
893+ RES LEU A 33 94.62 52.7 94.62 67.7 0.00 0.0 94.62 66.5 0.00 0.0
887894RES LEU A 34 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0
888- RES LEU A 35 32.31 18.0 32.31 23.1 0.00 0.0 32.31 22.7 0.00 0.0
889- RES LYS A 36 131.57 64.2 122.34 75.1 9.23 22 .0 79.53 71.6 52.04 55.4
895+ RES LEU A 35 31.29 17.4 31.29 22.4 0.00 0.0 31.29 22.0 0.00 0.0
896+ RES LYS A 36 130.72 63.8 121.89 74.8 8.83 21 .0 78.25 70.4 52.46 55.9
890897RES LEU A 37 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0
891898RES LEU A 38 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0
892- RES LYS A 39 87.79 42.8 69.98 42.9 17.81 42.4 45.42 40.9 42.37 45.1
899+ RES LYS A 39 87.45 42.7 69.84 42.9 17.61 41.9 45.62 41.1 41.84 44.6
893900...
894901</pre >
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