diff --git a/education/HADDOCK3/HADDOCK3-protein-peptide/index.md b/education/HADDOCK3/HADDOCK3-protein-peptide/index.md index 5592d15b..a971e419 100644 --- a/education/HADDOCK3/HADDOCK3-protein-peptide/index.md +++ b/education/HADDOCK3/HADDOCK3-protein-peptide/index.md @@ -112,7 +112,7 @@ This model model covers the full-length sequence of MDM2, but for docking we onl This 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. The 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. - Click on the download icon (right end of the yellow ribbon) to obtain this model (file name **AF-P23804-F1-model_v4.pdb**). + 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. Move downloaded model **AF-P23804-F1-model_v4.pdb** to your work directory, e.g. **HADDOCK3-protein-peptide/** @@ -479,7 +479,7 @@ _**Note**_ that pre-computed best-practice run - with all recommended settings a ## Analysis of docking results -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: +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: {% highlight shell %} > ls runs/ @@ -583,16 +583,16 @@ To extract most of the avalilable information about the model(s), one should loo This directory will always contain a `capri_ss.tsv` file, which contains the model names, rankings and statistics, e.g. `11_caprieval/capri_ss.tsv`:
-                    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
-../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
-../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
-../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
-../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
-../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
-../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
-../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
-../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
-../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
+                  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
+../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
+../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
+../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
+../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
+../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
+../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
+../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
+../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
+../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
 ...
 
@@ -600,16 +600,16 @@ This directory will always contain a `capri_ss.tsv` file, which contains the mod In 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`:
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
+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
+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
+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
+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
+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
+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
+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
+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
+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
+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
 
In 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
 ==============================================
-== runs/run1/02_caprieval/capri_ss.tsv
+== ./02_caprieval/capri_ss.tsv
 ==============================================
-Total number of acceptable or better models:  82  out of  999
-Total number of medium or better models:      2  out of  999
+Total number of acceptable or better models:  101  out of  999
+Total number of medium or better models:      5  out of  999
 Total number of high quality models:          0  out of  999
- 
-First acceptable model - rank:  1  i-RMSD:  2.232  Fnat:  0.271  DockQ:  0.425
-First medium model     - rank:  2  i-RMSD:  1.845  Fnat:  0.271  DockQ:  0.491
-Best model             - rank:  2  i-RMSD:  1.845  Fnat:  0.271  DockQ:  0.491
+
+First acceptable model - rank:  1  i-RMSD:  2.651  Fnat:  0.229  DockQ:  0.363
+First medium model     - rank:  2  i-RMSD:  1.914  Fnat:  0.271  DockQ:  0.470
+Best model             - rank:  4  i-RMSD:  1.774  Fnat:  0.250  DockQ:  0.485
 ==============================================
-== runs/run1/04_caprieval/capri_ss.tsv
+== ./04_caprieval/capri_ss.tsv
 ==============================================
-Total number of acceptable or better models:  82  out of  999
-Total number of medium or better models:      1  out of  999
+Total number of acceptable or better models:  102  out of  999
+Total number of medium or better models:      3  out of  999
 Total number of high quality models:          0  out of  999
- 
-First acceptable model - rank:  2  i-RMSD:  3.983  Fnat:  0.167  DockQ:  0.230
-First medium model     - rank:  12  i-RMSD:  1.843  Fnat:  0.438  DockQ:  0.551
-Best model             - rank:  12  i-RMSD:  1.843  Fnat:  0.438  DockQ:  0.551
+
+First acceptable model - rank:  1  i-RMSD:  2.574  Fnat:  0.083  DockQ:  0.318
+First medium model     - rank:  12  i-RMSD:  1.517  Fnat:  0.396  DockQ:  0.584
+Best model             - rank:  12  i-RMSD:  1.517  Fnat:  0.396  DockQ:  0.584
 ==============================================
-== runs/run1/06_caprieval/capri_ss.tsv
+== ./06_caprieval/capri_ss.tsv
 ==============================================
-Total number of acceptable or better models:  83  out of  999
-Total number of medium or better models:      1  out of  999
+Total number of acceptable or better models:  103  out of  999
+Total number of medium or better models:      3  out of  999
 Total number of high quality models:          0  out of  999
- 
-First acceptable model - rank:  2  i-RMSD:  2.110  Fnat:  0.375  DockQ:  0.489
-First medium model     - rank:  7  i-RMSD:  1.803  Fnat:  0.438  DockQ:  0.559
-Best model             - rank:  7  i-RMSD:  1.803  Fnat:  0.438  DockQ:  0.559
+
+First acceptable model - rank:  1  i-RMSD:  1.437  Fnat:  0.458  DockQ:  0.620
+First medium model     - rank:  1  i-RMSD:  1.437  Fnat:  0.458  DockQ:  0.620
+Best model             - rank:  1  i-RMSD:  1.437  Fnat:  0.458  DockQ:  0.620
 ==============================================
-== runs/run1/08_caprieval/capri_ss.tsv
+== ./08_caprieval/capri_ss.tsv
 ==============================================
-Total number of acceptable or better models:  44  out of  200
-Total number of medium or better models:      1  out of  200
+Total number of acceptable or better models:  57  out of  200
+Total number of medium or better models:      3  out of  200
 Total number of high quality models:          0  out of  200
- 
-First acceptable model - rank:  2  i-RMSD:  2.110  Fnat:  0.375  DockQ:  0.489
-First medium model     - rank:  7  i-RMSD:  1.803  Fnat:  0.438  DockQ:  0.559
-Best model             - rank:  7  i-RMSD:  1.803  Fnat:  0.438  DockQ:  0.559
+
+First acceptable model - rank:  1  i-RMSD:  1.437  Fnat:  0.458  DockQ:  0.620
+First medium model     - rank:  1  i-RMSD:  1.437  Fnat:  0.458  DockQ:  0.620
+Best model             - rank:  1  i-RMSD:  1.437  Fnat:  0.458  DockQ:  0.620
 ==============================================
-== runs/run1/11_caprieval/capri_ss.tsv
+== ./11_caprieval/capri_ss.tsv
 ==============================================
-Total number of acceptable or better models:  44  out of  198
-Total number of medium or better models:      1  out of  198
-Total number of high quality models:          0  out of  198
- 
-First acceptable model - rank:  2  i-RMSD:  2.110  Fnat:  0.375  DockQ:  0.489
-First medium model     - rank:  6  i-RMSD:  1.803  Fnat:  0.438  DockQ:  0.559
-Best model             - rank:  6  i-RMSD:  1.803  Fnat:  0.438  DockQ:  0.559
+Total number of acceptable or better models:  57  out of  192
+Total number of medium or better models:      3  out of  192
+Total number of high quality models:          0  out of  192
+
+First acceptable model - rank:  1  i-RMSD:  1.437  Fnat:  0.458  DockQ:  0.620
+First medium model     - rank:  1  i-RMSD:  1.437  Fnat:  0.458  DockQ:  0.620
+Best model             - rank:  1  i-RMSD:  1.437  Fnat:  0.458  DockQ:  0.620
 ==============================================
-== runs/run1/13_caprieval/capri_ss.tsv
+== ./13_caprieval/capri_ss.tsv
 ==============================================
 Total number of acceptable or better models:  5  out of  36
 Total number of medium or better models:      1  out of  36
 Total number of high quality models:          0  out of  36
- 
-First acceptable model - rank:  2  i-RMSD:  2.110  Fnat:  0.375  DockQ:  0.489
-First medium model     - rank:  6  i-RMSD:  1.803  Fnat:  0.438  DockQ:  0.559
-Best model             - rank:  6  i-RMSD:  1.803  Fnat:  0.438  DockQ:  0.559
+
+First acceptable model - rank:  1  i-RMSD:  1.437  Fnat:  0.458  DockQ:  0.620
+First medium model     - rank:  1  i-RMSD:  1.437  Fnat:  0.458  DockQ:  0.620
+Best model             - rank:  1  i-RMSD:  1.437  Fnat:  0.458  DockQ:  0.620
 

@@ -763,7 +763,10 @@ _**Note:**_ You can hide or display a model by clicking on its name in the right See the overlay of the selected model onto the reference structure expand_more - Top-ranked model of the top cluster (cluster_1_model_1) superimposed onto the reference structure. + Top-ranked model from the top cluster (cluster_1_model_1) superimposed onto the reference structure. + The modeled protein is shown in cyan with its peptide colored in the standard spectrum. + The reference protein is shown in green with its peptide colored in a darker variant of the spectrum. +
@@ -872,7 +875,7 @@ freesasa --format=rsa AF_MDM2_26_109.pdb The column of interest is `All-atoms`, sub-column `REL`
 REM  FreeSASA 2.1.2
-REM  Absolute and relative SASAs for AF_MDM2_26_109.pdb
+REM  Absolute and relative SASAs for pdbs/AF_MDM2_26_109.pdb
 REM  Atomic radii and reference values for relative SASA: ProtOr
 REM  Chains: A
 REM  Algorithm: Lee & Richards
@@ -880,16 +883,20 @@ REM  Probe-radius: 1.40
 REM  Slices: 20
 REM RES _ NUM      All-atoms   Total-Side   Main-Chain    Non-polar    All polar
 REM                ABS   REL    ABS   REL    ABS   REL    ABS   REL    ABS   REL
-RES PRO A  30    29.26  21.3   5.87   5.4  23.39  85.0   5.87   4.8  23.39 145.4
-RES LYS A  31    87.65  42.8  87.13  53.5   0.52   1.2  45.91  41.3  41.74  44.5
-RES PRO A  32   109.77  80.0 102.81  93.7   6.96  25.3 104.24  86.1   5.53  34.4
-RES LEU A  33    95.62  53.3  95.57  68.4   0.05   0.1  95.57  67.1   0.05   0.1
+RES THR A  26   154.31 109.8 106.32 107.8  48.00 114.4  89.64 120.4  64.67  97.8
+RES LEU A  27   123.68  68.9  96.37  68.9  27.30  68.6  96.39  67.7  27.28  73.4
+RES VAL A  28    19.16  12.6  18.39  16.6   0.76   1.8  19.16  16.6   0.00   0.0
+RES ARG A  29   136.97  57.5 136.14  69.4   0.83   2.0  36.29  49.6 100.68  61.0
+RES PRO A  30     4.19   3.1   0.00   0.0   4.19  15.2   0.00   0.0   4.19  26.0
+RES LYS A  31    87.33  42.6  86.72  53.2   0.61   1.5  46.06  41.5  41.28  44.0
+RES PRO A  32   110.32  80.4 103.66  94.5   6.66  24.2 104.86  86.6   5.45  33.9
+RES LEU A  33    94.62  52.7  94.62  67.7   0.00   0.0  94.62  66.5   0.00   0.0
 RES LEU A  34     0.00   0.0   0.00   0.0   0.00   0.0   0.00   0.0   0.00   0.0
-RES LEU A  35    32.31  18.0  32.31  23.1   0.00   0.0  32.31  22.7   0.00   0.0
-RES LYS A  36   131.57  64.2 122.34  75.1   9.23  22.0  79.53  71.6  52.04  55.4
+RES LEU A  35    31.29  17.4  31.29  22.4   0.00   0.0  31.29  22.0   0.00   0.0
+RES LYS A  36   130.72  63.8 121.89  74.8   8.83  21.0  78.25  70.4  52.46  55.9
 RES LEU A  37     0.00   0.0   0.00   0.0   0.00   0.0   0.00   0.0   0.00   0.0
 RES LEU A  38     0.00   0.0   0.00   0.0   0.00   0.0   0.00   0.0   0.00   0.0
-RES LYS A  39    87.79  42.8  69.98  42.9  17.81  42.4  45.42  40.9  42.37  45.1
+RES LYS A  39    87.45  42.7  69.84  42.9  17.61  41.9  45.62  41.1  41.84  44.6
 ...
 
diff --git a/education/HADDOCK3/HADDOCK3-protein-peptide/plots/report.html b/education/HADDOCK3/HADDOCK3-protein-peptide/plots/report.html index 1a0dbd6b..052d0dec 100644 --- a/education/HADDOCK3/HADDOCK3-protein-peptide/plots/report.html +++ b/education/HADDOCK3/HADDOCK3-protein-peptide/plots/report.html @@ -38,7 +38,7 @@
@@ -54,7 +54,7 @@