NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
452455 |
2v37   |
7268 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2v37
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.464
_Stereo_assign_list.Total_e_high_states 350.574
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 1 SER QB 79 no 100.0 98.4 0.596 0.605 0.010 4 2 no 0.129 0 0
1 2 ILE QG 25 no 100.0 99.9 4.585 4.590 0.005 31 11 no 0.101 0 0
1 3 VAL QG 55 no 100.0 100.0 10.502 10.504 0.003 18 4 no 0.080 0 0
1 4 VAL QG 59 no 100.0 100.0 1.680 1.680 0.000 17 4 no 0.011 0 0
1 5 SER QB 78 no 90.0 15.5 0.001 0.008 0.007 4 0 no 0.164 0 0
1 6 PRO QB 40 no 100.0 99.9 2.024 2.025 0.001 24 2 no 0.049 0 0
1 7 ILE QG 20 no 100.0 99.9 2.695 2.698 0.003 32 7 no 0.074 0 0
1 8 LEU QB 31 no 100.0 98.8 0.718 0.727 0.009 26 6 no 0.112 0 0
1 8 LEU QD 62 no 100.0 99.4 1.620 1.629 0.009 16 6 no 0.122 0 0
1 9 ILE QG 37 no 100.0 99.6 0.866 0.869 0.004 25 10 no 0.082 0 0
1 10 PRO QB 52 no 30.0 95.0 0.109 0.115 0.006 19 3 no 0.108 0 0
1 11 GLU QB 30 no 5.0 97.8 0.028 0.029 0.001 26 6 no 0.105 0 0
1 11 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASN QB 60 no 35.0 34.8 0.008 0.023 0.015 16 0 no 0.243 0 0
1 13 GLN QB 54 no 75.0 99.3 0.255 0.257 0.002 18 3 no 0.104 0 0
1 14 ARG QB 63 no 50.0 63.6 0.066 0.104 0.038 15 2 no 0.177 0 0
1 15 GLN QB 73 no 75.0 99.3 0.193 0.195 0.001 7 3 no 0.155 0 0
1 16 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 16 1 no 0.000 0 0
1 17 PHE QB 39 no 100.0 99.4 0.936 0.942 0.006 24 1 no 0.136 0 0
1 18 PRO QB 35 no 95.0 100.0 0.096 0.096 0.000 25 3 no 0.000 0 0
1 19 ARG QB 33 no 100.0 99.0 0.682 0.688 0.007 26 8 no 0.176 0 0
1 20 ASP QB 67 no 60.0 89.8 0.069 0.077 0.008 12 0 no 0.152 0 0
1 21 VAL QG 7 no 100.0 99.9 13.531 13.551 0.020 53 18 no 0.150 0 0
1 23 LYS QB 50 no 90.0 97.4 0.037 0.038 0.001 20 2 no 0.122 0 0
1 24 VAL QG 3 no 100.0 100.0 28.630 28.632 0.002 60 13 no 0.067 0 0
1 25 VAL QG 57 no 100.0 100.0 9.443 9.444 0.000 18 5 no 0.071 0 0
1 26 ASP QB 14 no 90.0 99.8 0.393 0.394 0.001 36 11 no 0.065 0 0
1 27 SER QB 65 no 50.0 33.3 0.006 0.019 0.012 14 4 no 0.119 0 0
1 28 ASP QB 70 no 80.0 91.7 0.194 0.212 0.018 10 1 no 0.173 0 0
1 29 ARG QB 45 no 75.0 87.7 0.155 0.177 0.022 23 3 no 0.178 0 0
1 30 PRO QB 48 no 100.0 99.9 1.209 1.209 0.001 22 5 no 0.081 0 0
1 32 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 SER QB 72 no 70.0 99.1 0.567 0.572 0.005 7 2 no 0.151 0 0
1 34 LYS QB 19 no 95.0 99.4 1.248 1.256 0.008 32 0 no 0.169 0 0
1 35 PHE QB 28 no 100.0 99.9 1.910 1.911 0.001 28 3 no 0.065 0 0
1 36 ARG QB 77 no 100.0 99.5 1.024 1.029 0.005 5 0 no 0.139 0 0
1 37 LEU QB 16 no 100.0 100.0 0.335 0.335 0.000 35 12 no 0.000 0 0
1 37 LEU QD 8 no 100.0 100.0 21.944 21.951 0.007 53 35 no 0.101 0 0
1 40 LYS QB 81 no 15.0 95.4 0.007 0.007 0.000 3 1 no 0.079 0 0
1 42 VAL QG 2 no 100.0 100.0 16.702 16.705 0.003 65 24 no 0.088 0 0
1 43 ASP QB 66 no 25.0 53.2 0.013 0.024 0.011 13 4 no 0.160 0 0
1 44 GLN QB 41 no 100.0 99.8 2.374 2.379 0.005 23 0 no 0.093 0 0
1 45 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 PRO QB 53 no 70.0 99.8 0.018 0.018 0.000 18 0 no 0.026 0 0
1 47 LYS QB 47 no 100.0 99.8 0.548 0.549 0.001 22 0 no 0.049 0 0
1 49 ILE QG 27 no 100.0 99.6 1.810 1.817 0.007 28 1 no 0.114 0 0
1 50 PHE QB 21 no 100.0 100.0 1.719 1.719 0.000 32 16 no 0.034 0 0
1 51 ARG QB 38 no 90.0 98.7 0.380 0.385 0.005 24 0 no 0.227 0 0
1 52 ILE QG 13 no 95.0 99.8 0.278 0.278 0.001 37 3 no 0.038 0 0
1 53 ASN QB 34 no 35.0 99.7 0.011 0.011 0.000 25 2 no 0.018 0 0
1 54 GLU QB 93 no 20.0 100.0 0.040 0.040 0.000 1 0 no 0.000 0 0
1 55 ASN QB 92 no 80.0 28.4 0.003 0.011 0.008 1 0 no 0.164 0 0
1 58 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 59 VAL QG 12 no 100.0 100.0 17.423 17.424 0.001 41 17 no 0.042 0 0
1 60 SER QB 29 no 100.0 99.8 0.540 0.541 0.001 26 3 no 0.060 0 0
1 61 VAL QG 6 no 100.0 100.0 30.081 30.082 0.000 55 13 no 0.047 0 0
1 63 ARG QB 46 no 100.0 99.8 1.026 1.028 0.002 22 0 no 0.081 0 0
1 65 LEU QB 74 no 75.0 99.8 0.050 0.050 0.000 7 4 no 0.038 0 0
1 65 LEU QD 10 no 100.0 99.9 5.820 5.823 0.003 49 12 no 0.090 0 0
1 66 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ARG QB 91 no 15.0 99.8 0.003 0.003 0.000 1 0 no 0.011 0 0
1 68 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 69 VAL QG 23 no 100.0 100.0 26.750 26.759 0.009 31 6 no 0.135 0 0
1 70 ILE QG 56 no 100.0 100.0 2.506 2.506 0.000 18 5 no 0.001 0 0
1 72 VAL QG 17 no 100.0 100.0 17.908 17.914 0.006 33 1 no 0.114 0 0
1 73 TYR QB 18 no 100.0 100.0 0.607 0.607 0.000 33 12 no 0.047 0 0
1 74 GLN QB 64 no 95.0 95.0 0.110 0.116 0.006 14 1 no 0.166 0 0
1 75 LEU QB 26 no 100.0 6.2 0.000 0.006 0.005 29 19 no 0.093 0 0
1 75 LEU QD 1 no 100.0 99.9 12.479 12.495 0.016 69 36 no 0.114 0 0
1 76 PHE QB 36 no 100.0 100.0 1.153 1.153 0.000 25 8 no 0.023 0 0
1 77 VAL QG 32 no 100.0 100.0 22.826 22.828 0.002 26 8 no 0.059 0 0
1 81 ASP QB 49 no 75.0 95.6 0.564 0.590 0.026 22 9 no 0.162 0 0
1 82 VAL QG 69 no 100.0 99.9 12.061 12.071 0.010 11 1 no 0.162 0 0
1 83 ASN QB 58 no 100.0 95.2 0.382 0.401 0.019 17 0 no 0.173 0 0
1 85 LYS QB 83 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.153 0 0
1 87 LEU QB 51 no 100.0 100.0 1.412 1.412 0.000 20 7 no 0.033 0 0
1 87 LEU QD 5 no 100.0 99.9 8.920 8.932 0.012 56 17 no 0.166 0 0
1 88 GLU QB 90 no 95.0 97.0 0.014 0.015 0.000 1 0 no 0.175 0 0
1 88 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 PRO QB 24 no 100.0 100.0 0.767 0.767 0.000 31 8 no 0.028 0 0
1 91 VAL QG 22 no 80.0 97.5 0.116 0.119 0.003 31 3 no 0.047 0 0
1 92 PRO QB 43 no 100.0 99.8 1.688 1.692 0.004 23 1 no 0.093 0 0
1 93 LEU QB 15 no 100.0 99.9 1.677 1.679 0.002 36 20 no 0.054 0 0
1 93 LEU QD 11 no 100.0 100.0 16.482 16.490 0.007 47 26 no 0.117 0 0
1 94 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 95 VAL QG 9 no 100.0 99.8 11.275 11.292 0.017 52 21 no 0.150 0 0
1 96 ILE QG 42 no 90.0 99.5 1.207 1.212 0.006 23 1 no 0.245 0 0
1 97 VAL QG 4 no 100.0 100.0 21.123 21.125 0.002 58 13 no 0.117 0 0
1 98 ILE QG 44 no 75.0 90.1 0.002 0.002 0.000 23 3 no 0.045 0 0
1 99 ASP QB 68 no 100.0 98.7 0.642 0.650 0.008 11 0 no 0.150 0 0
1 102 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 ASN QB 87 no 80.0 35.3 0.004 0.012 0.008 1 0 no 0.179 0 0
1 104 ARG QB 71 no 100.0 99.6 0.231 0.232 0.001 7 0 no 0.093 0 0
1 105 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 105 PRO QG 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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