NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
389781 |
1nwb   |
5683 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1nwb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 3.4
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 6.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.109
_Stereo_assign_list.Total_e_high_states 34.098
_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 2 GLN QB 108 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 2 GLN QG 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 GLU QB 78 no 100.0 100.0 0.003 0.003 0.000 12 0 no 0.190 0 0
1 4 GLN QB 71 no 100.0 99.9 1.058 1.059 0.001 13 0 no 0.095 0 0
1 6 GLN QE 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLN QE 115 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 7 GLN QG 50 no 60.0 65.0 0.496 0.763 0.267 15 2 yes 1.628 5 15
1 9 ILE QG 43 no 35.0 65.7 0.005 0.008 0.003 16 0 no 0.212 0 0
1 10 PHE QB 42 no 100.0 100.0 0.000 0.000 0.000 16 0 no 0.048 0 0
1 11 LYS QB 31 no 100.0 99.9 0.459 0.460 0.000 18 4 no 0.047 0 0
1 11 LYS QG 25 no 100.0 100.0 0.078 0.078 0.000 20 4 no 0.627 0 2
1 12 VAL QG 4 no 100.0 100.0 1.337 1.337 0.000 33 5 no 0.000 0 0
1 14 ASP QB 87 no 60.0 83.6 0.025 0.029 0.005 10 0 no 0.143 0 0
1 15 LYS QB 22 no 100.0 100.0 0.000 0.000 0.000 21 11 no 0.044 0 0
1 15 LYS QD 40 no 95.0 74.9 0.094 0.126 0.032 17 11 no 0.365 0 0
1 15 LYS QE 67 no 80.0 9.7 0.007 0.071 0.064 14 12 no 0.696 0 2
1 15 LYS QG 15 no 70.0 43.9 0.097 0.222 0.125 23 12 no 0.696 0 2
1 17 VAL QG 1 no 95.0 100.0 0.357 0.357 0.000 38 8 no 0.000 0 0
1 19 GLU QB 59 no 30.0 100.0 0.007 0.007 0.000 14 3 no 0.000 0 0
1 19 GLU QG 72 no 95.0 75.7 0.956 1.264 0.307 13 3 yes 1.300 1 9
1 20 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 21 LYS QG 57 no 15.0 69.0 0.020 0.028 0.009 14 0 no 0.254 0 0
1 22 LYS QG 41 no 60.0 28.6 0.027 0.095 0.068 16 0 no 0.433 0 0
1 23 VAL QG 7 no 100.0 100.0 1.136 1.136 0.000 26 3 no 0.000 0 0
1 25 GLN QG 77 no 60.0 28.0 0.066 0.235 0.169 12 0 no 0.711 0 5
1 26 GLU QB 45 no 60.0 12.7 0.003 0.025 0.022 16 4 no 0.372 0 0
1 26 GLU QG 81 no 100.0 99.9 0.267 0.268 0.000 12 4 no 0.064 0 0
1 27 ASN QB 30 no 100.0 99.9 1.337 1.338 0.001 18 4 no 0.081 0 0
1 27 ASN QD 105 no 95.0 100.0 1.614 1.614 0.000 7 4 no 0.011 0 0
1 28 ASN QB 64 no 100.0 65.4 0.015 0.023 0.008 14 4 no 0.159 0 0
1 28 ASN QD 112 no 30.0 100.0 0.002 0.002 0.000 4 4 no 0.000 0 0
1 29 ILE QG 35 no 100.0 99.9 0.298 0.298 0.000 17 1 no 0.051 0 0
1 30 GLU QB 63 no 100.0 99.6 0.027 0.027 0.000 14 4 no 0.029 0 0
1 30 GLU QG 80 no 100.0 100.0 0.249 0.249 0.000 12 4 no 0.004 0 0
1 31 ASN QB 85 no 85.0 67.0 0.007 0.010 0.003 11 5 no 0.165 0 0
1 31 ASN QD 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 32 PRO QB 33 no 65.0 98.2 0.027 0.027 0.000 18 8 no 0.079 0 0
1 32 PRO QD 29 no 85.0 67.3 0.002 0.003 0.001 19 10 no 0.097 0 0
1 32 PRO QG 13 yes 80.0 85.0 0.654 0.770 0.116 24 12 no 0.912 0 2
1 33 ILE QG 34 no 95.0 50.4 0.018 0.035 0.017 17 0 no 0.519 0 1
1 34 LEU QB 28 no 5.0 42.1 0.008 0.019 0.011 19 4 no 0.219 0 0
1 34 LEU QD 2 no 70.0 97.7 0.490 0.501 0.012 36 10 no 0.427 0 0
1 35 ARG QB 103 no 45.0 100.0 0.017 0.017 0.000 7 1 no 0.000 0 0
1 35 ARG QG 99 no 45.0 5.8 0.069 1.182 1.113 8 1 yes 1.586 6 9
1 36 ILE QG 48 no 50.0 1.9 0.000 0.008 0.007 15 0 no 0.264 0 0
1 37 ARG QD 107 no 45.0 35.0 0.220 0.628 0.408 6 0 yes 1.578 1 9
1 38 VAL QG 10 no 100.0 100.0 2.431 2.431 0.000 25 5 no 0.000 0 0
1 39 VAL QG 47 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0
1 40 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 40 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 41 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 42 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 45 GLY QA 94 no 50.0 40.2 0.100 0.248 0.148 9 0 yes 1.097 2 3
1 46 PHE QB 49 no 70.0 12.4 0.001 0.009 0.008 15 2 no 0.319 0 0
1 47 GLN QB 93 no 50.0 3.1 0.033 1.078 1.044 9 0 yes 1.464 10 15
1 48 TYR QB 92 no 5.0 100.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 50 MET QB 53 no 100.0 100.0 0.011 0.011 0.000 15 5 no 0.427 0 0
1 50 MET QG 32 no 20.0 73.4 0.002 0.003 0.001 18 8 no 0.132 0 0
1 51 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 52 PHE QB 23 yes 90.0 81.5 0.106 0.130 0.024 20 0 no 0.517 0 1
1 53 ASP QB 79 no 90.0 68.8 2.607 3.789 1.182 12 1 yes 2.074 9 12
1 54 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 56 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 19 1 no 0.000 0 0
1 57 GLU QB 39 no 100.0 77.3 0.470 0.608 0.138 17 5 no 0.476 0 0
1 57 GLU QG 44 no 100.0 51.4 0.214 0.417 0.203 16 4 no 0.536 0 2
1 58 GLU QB 56 no 100.0 99.8 0.049 0.049 0.000 14 0 no 0.046 0 0
1 59 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 60 ASP QB 20 no 95.0 100.0 0.081 0.081 0.000 21 6 no 0.000 0 0
1 61 HIS QB 55 no 65.0 77.9 0.013 0.016 0.004 14 0 no 0.151 0 0
1 62 VAL QG 9 no 100.0 96.8 1.994 2.060 0.065 25 5 no 0.593 0 3
1 63 PHE QB 11 no 100.0 100.0 0.019 0.019 0.000 24 3 no 0.395 0 0
1 64 GLU QB 62 no 100.0 99.7 0.344 0.344 0.001 14 4 no 0.077 0 0
1 64 GLU QG 21 no 85.0 23.5 0.005 0.022 0.017 21 10 no 0.644 0 1
1 65 TYR QB 24 no 100.0 100.0 0.030 0.030 0.000 20 4 no 0.000 0 0
1 66 ASP QB 38 no 100.0 99.4 0.796 0.801 0.005 17 5 no 0.210 0 0
1 67 GLY QA 97 no 15.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 68 VAL QG 12 no 80.0 88.0 0.126 0.144 0.017 24 6 no 0.441 0 0
1 69 LYS QB 14 no 85.0 100.0 0.545 0.545 0.000 23 4 no 0.038 0 0
1 69 LYS QG 8 no 45.0 49.9 0.072 0.145 0.073 26 10 no 0.687 0 6
1 70 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 28 3 no 0.000 0 0
1 71 VAL QG 5 no 100.0 100.0 0.207 0.207 0.000 31 5 no 0.000 0 0
1 72 ILE QG 69 no 5.0 100.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 73 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 PRO QB 74 no 100.0 96.1 0.940 0.977 0.038 13 8 no 0.258 0 0
1 74 PRO QD 54 yes 100.0 58.8 0.286 0.486 0.200 15 8 no 0.502 0 2
1 74 PRO QG 66 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 75 PHE QB 46 no 10.0 100.0 0.001 0.001 0.000 15 0 no 0.000 0 0
1 76 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 77 MET QG 106 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.199 0 0
1 78 PRO QB 73 no 100.0 100.0 0.064 0.064 0.000 13 4 no 0.000 0 0
1 78 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 79 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 17 2 no 0.000 0 0
1 80 VAL QG 16 no 85.0 100.0 0.278 0.278 0.000 22 0 no 0.000 0 0
1 81 ASN QB 52 no 25.0 48.1 0.014 0.030 0.015 15 4 no 0.195 0 0
1 81 ASN QD 104 no 50.0 89.3 0.003 0.004 0.000 7 4 no 0.073 0 0
1 82 GLY QA 76 no 50.0 84.9 0.173 0.204 0.031 12 0 no 0.486 0 0
1 84 GLU QG 82 no 45.0 70.0 0.039 0.056 0.017 11 0 no 0.566 0 1
1 85 LEU QB 18 no 75.0 100.0 0.299 0.299 0.000 22 7 no 0.041 0 0
1 85 LEU QD 3 no 100.0 100.0 0.603 0.603 0.000 34 8 no 0.000 0 0
1 86 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 17 2 no 0.000 0 0
1 87 TYR QB 19 no 65.0 99.5 0.114 0.114 0.001 21 0 no 0.098 0 0
1 88 VAL QG 17 no 100.0 100.0 0.949 0.949 0.000 22 4 no 0.000 0 0
1 89 VAL QG 26 no 90.0 100.0 0.443 0.443 0.000 20 5 no 0.000 0 0
1 90 ASP QB 58 no 50.0 78.6 0.015 0.019 0.004 14 2 no 0.180 0 0
1 92 MET QB 75 no 25.0 42.0 0.001 0.002 0.001 12 0 no 0.112 0 0
1 93 GLY QA 89 no 50.0 3.3 0.001 0.032 0.031 10 2 no 0.245 0 0
1 94 GLY QA 51 no 45.0 42.4 0.780 1.838 1.058 15 3 yes 2.130 7 14
1 95 GLY QA 68 no 100.0 93.1 0.059 0.064 0.004 13 0 no 0.767 0 2
1 98 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 99 ARG QB 65 no 5.0 100.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 99 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 99 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 100 ASN QB 109 no 95.0 78.5 0.001 0.002 0.000 4 0 no 0.175 0 0
1 101 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 101 PRO QD 60 yes 100.0 97.9 0.115 0.117 0.002 14 4 no 0.222 0 0
stop_
save_
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