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 |
|
|
565081 |
2m19   |
18850 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m19
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 133
_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 1.647
_Stereo_assign_list.Total_e_high_states 136.861
_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 4 ARG QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 5 ASP QB 111 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.154 0 0
1 6 TYR QB 86 no 60.0 66.3 0.071 0.108 0.036 13 2 no 0.454 0 0
1 7 LYS QB 118 no 55.0 94.6 0.379 0.400 0.022 7 2 no 0.454 0 0
1 12 LYS QB 89 no 90.0 94.3 0.017 0.018 0.001 12 1 no 0.143 0 0
1 12 LYS QG 107 no 100.0 100.0 0.002 0.002 0.000 9 2 no 0.143 0 0
1 13 GLY QA 72 no 50.0 3.7 0.000 0.013 0.013 17 7 no 0.254 0 0
1 15 MET QB 34 no 100.0 99.9 0.670 0.670 0.000 25 8 no 0.056 0 0
1 15 MET QG 110 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 16 GLU QB 94 no 100.0 99.6 2.211 2.219 0.008 12 3 no 0.208 0 0
1 17 LEU QB 14 no 100.0 98.6 1.393 1.412 0.019 31 10 no 0.266 0 0
1 17 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.052 0 0
1 18 GLU QB 53 no 100.0 97.1 0.245 0.253 0.007 20 2 no 0.182 0 0
1 18 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.051 0 0
1 19 LEU QB 22 no 100.0 100.0 0.359 0.359 0.000 28 8 no 0.000 0 0
1 19 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 42 24 no 0.056 0 0
1 20 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 20 ARG QD 114 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 20 ARG QG 109 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 21 PHE QB 58 no 100.0 100.0 0.048 0.048 0.000 20 12 no 0.000 0 0
1 22 PHE QB 57 no 100.0 100.0 0.524 0.524 0.000 20 9 no 0.000 0 0
1 25 PHE QB 10 no 100.0 97.6 0.741 0.759 0.018 34 17 no 0.251 0 0
1 26 ARG QB 13 no 100.0 97.9 1.587 1.622 0.035 32 15 no 0.299 0 0
1 26 ARG QD 84 no 100.0 0.0 0.000 0.009 0.009 14 8 no 0.244 0 0
1 26 ARG QG 60 no 95.0 99.0 1.098 1.109 0.011 19 5 no 0.202 0 0
1 27 GLU QB 85 no 90.0 100.0 0.621 0.621 0.000 13 2 no 0.000 0 0
1 27 GLU QG 81 no 95.0 99.9 1.877 1.879 0.002 14 2 no 0.111 0 0
1 28 VAL QG 6 no 100.0 96.1 0.631 0.657 0.026 39 18 no 0.251 0 0
1 29 VAL QG 21 no 100.0 0.0 0.000 0.001 0.001 28 6 no 0.090 0 0
1 30 GLY QA 93 no 100.0 98.5 0.155 0.157 0.002 12 3 no 0.205 0 0
1 31 GLN QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLN QE 126 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.079 0 0
1 31 GLN QG 70 no 100.0 98.6 1.769 1.794 0.025 17 3 no 0.279 0 0
1 32 LYS QB 80 no 95.0 99.1 0.573 0.579 0.005 15 6 no 0.244 0 0
1 32 LYS QD 120 no 85.0 99.8 2.453 2.459 0.006 7 3 no 0.158 0 0
1 32 LYS QG 125 no 10.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 33 SER QB 42 no 100.0 94.1 0.928 0.987 0.059 23 5 no 0.278 0 0
1 34 ILE QG 24 no 100.0 96.9 1.140 1.177 0.037 27 7 no 0.278 0 0
1 35 TYR QB 104 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 36 TRP QB 11 no 100.0 99.7 3.590 3.599 0.009 32 8 no 0.171 0 0
1 37 ARG QB 87 no 35.0 81.6 0.030 0.037 0.007 12 0 no 0.245 0 0
1 37 ARG QD 124 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.162 0 0
1 37 ARG QG 63 no 95.0 98.8 0.730 0.738 0.009 18 1 no 0.156 0 0
1 38 VAL QG 56 no 0.0 0.0 0.000 0.002 0.002 20 8 no 0.165 0 0
1 39 ASP QB 122 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 ASP QB 115 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.127 0 0
1 41 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.061 0 0
1 45 GLY QA 33 no 100.0 99.6 1.664 1.670 0.007 25 8 no 0.196 0 0
1 46 ASP QB 73 no 100.0 0.0 0.000 0.002 0.002 16 4 no 0.165 0 0
1 47 VAL QG 68 no 100.0 0.0 0.000 0.013 0.013 18 4 no 0.204 0 0
1 48 LEU QB 26 no 100.0 99.7 5.118 5.136 0.018 27 10 no 0.193 0 0
1 48 LEU QD 5 no 100.0 99.9 12.634 12.644 0.010 40 14 no 0.179 0 0
1 49 ARG QB 96 no 20.0 100.0 0.029 0.029 0.000 12 5 no 0.000 0 0
1 49 ARG QD 75 no 90.0 98.2 4.553 4.637 0.084 16 6 no 0.373 0 0
1 49 ARG QG 100 no 85.0 97.5 0.336 0.345 0.008 10 0 no 0.190 0 0
1 50 SER QB 92 no 100.0 0.0 0.000 0.084 0.084 12 2 no 0.373 0 0
1 51 LEU QB 31 no 100.0 100.0 2.158 2.158 0.000 26 10 no 0.000 0 0
1 51 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.000 0 0
1 52 GLU QB 67 no 70.0 98.6 0.055 0.056 0.001 18 4 no 0.045 0 0
1 52 GLU QG 43 no 100.0 99.8 4.363 4.373 0.010 23 6 no 0.168 0 0
1 54 GLU QB 66 no 35.0 100.0 0.073 0.073 0.000 18 4 no 0.000 0 0
1 54 GLU QG 19 no 100.0 94.9 1.685 1.775 0.090 29 6 no 0.369 0 0
1 55 TYR QB 9 no 100.0 99.9 2.529 2.530 0.001 34 13 no 0.088 0 0
1 56 ASP QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLY QA 41 no 100.0 99.2 2.510 2.530 0.020 23 5 no 0.225 0 0
1 58 LEU QB 3 no 100.0 95.0 1.186 1.248 0.062 44 19 no 0.371 0 0
1 58 LEU QD 7 no 100.0 0.0 0.000 0.007 0.007 38 22 no 0.118 0 0
1 60 GLY QA 117 no 100.0 98.8 0.194 0.196 0.002 7 1 no 0.216 0 0
1 61 ARG QB 52 no 75.0 91.2 0.098 0.108 0.010 21 5 no 0.216 0 0
1 61 ARG QD 39 no 100.0 0.0 0.000 0.076 0.076 24 16 no 0.371 0 0
1 61 ARG QG 91 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.214 0 0
1 62 LEU QB 16 no 100.0 96.5 0.927 0.961 0.034 31 17 no 0.271 0 0
1 62 LEU QD 8 no 100.0 0.0 0.000 0.005 0.005 37 16 no 0.255 0 0
1 63 ILE QG 54 no 100.0 95.7 0.024 0.025 0.001 20 5 no 0.090 0 0
1 64 GLU QB 62 no 65.0 99.2 0.211 0.213 0.002 19 11 no 0.119 0 0
1 64 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.018 0 0
1 65 ASP QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLY QA 79 no 100.0 99.6 3.598 3.613 0.015 15 4 no 0.155 0 0
1 67 GLU QB 69 no 100.0 99.8 0.110 0.111 0.000 18 9 no 0.047 0 0
1 67 GLU QG 38 no 100.0 99.1 3.106 3.132 0.027 24 11 no 0.189 0 0
1 68 VAL QG 90 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.004 0 0
1 69 LYS QB 12 no 100.0 98.7 4.958 5.023 0.065 32 14 no 0.320 0 0
1 69 LYS QD 28 no 100.0 99.9 0.950 0.951 0.001 27 17 no 0.111 0 0
1 69 LYS QG 35 no 100.0 99.9 0.472 0.472 0.000 25 11 no 0.059 0 0
1 70 PRO QB 106 no 100.0 95.9 0.047 0.049 0.002 9 2 no 0.150 0 0
1 70 PRO QD 20 no 100.0 99.6 1.066 1.070 0.004 29 19 no 0.109 0 0
1 70 PRO QG 83 no 100.0 83.8 0.258 0.307 0.050 14 8 no 0.320 0 0
1 71 HIS QB 71 no 100.0 99.8 0.946 0.949 0.002 17 7 no 0.105 0 0
1 72 VAL QG 51 no 100.0 0.0 0.000 0.027 0.027 22 6 no 0.231 0 0
1 73 ASN QB 40 no 100.0 99.9 1.921 1.924 0.003 23 5 no 0.124 0 0
1 73 ASN QD 119 no 100.0 98.8 0.488 0.494 0.006 7 3 no 0.210 0 0
1 74 VAL QG 108 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 75 LEU QB 15 no 100.0 92.0 0.338 0.367 0.029 31 16 no 0.199 0 0
1 75 LEU QD 18 no 100.0 0.0 0.000 0.003 0.003 30 14 no 0.138 0 0
1 76 LYS QB 37 no 100.0 99.9 0.820 0.821 0.001 24 10 no 0.093 0 0
1 76 LYS QD 59 no 100.0 99.6 1.121 1.126 0.004 19 5 no 0.140 0 0
1 76 LYS QE 116 no 100.0 0.0 0.000 0.019 0.019 8 8 no 0.313 0 0
1 76 LYS QG 44 no 100.0 97.1 0.794 0.817 0.023 23 7 no 0.344 0 0
1 77 ASN QB 133 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 78 GLY QA 113 no 100.0 100.0 0.478 0.478 0.000 8 3 no 0.000 0 0
1 79 ARG QB 82 no 100.0 100.0 0.868 0.868 0.000 14 6 no 0.000 0 0
1 79 ARG QD 123 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 79 ARG QG 101 no 85.0 99.1 1.562 1.576 0.014 10 2 no 0.207 0 0
1 80 GLU QB 23 no 100.0 100.0 2.281 2.281 0.000 28 11 no 0.029 0 0
1 80 GLU QG 25 no 100.0 96.3 1.143 1.186 0.044 27 10 no 0.219 0 0
1 81 VAL QG 1 no 100.0 99.6 10.355 10.398 0.043 50 12 no 0.313 0 0
1 82 VAL QG 65 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 83 HIS QB 77 no 95.0 100.0 0.045 0.045 0.000 15 3 no 0.000 0 0
1 84 LEU QB 88 no 100.0 99.4 0.866 0.871 0.005 12 1 no 0.175 0 0
1 84 LEU QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ASP QB 47 no 90.0 97.8 0.844 0.863 0.019 22 2 no 0.328 0 0
1 86 GLY QA 50 no 100.0 93.0 0.163 0.175 0.012 22 5 no 0.160 0 0
1 87 MET QB 78 no 100.0 99.9 0.377 0.377 0.000 15 4 no 0.047 0 0
1 87 MET QG 95 no 100.0 0.0 0.000 0.019 0.019 12 4 no 0.189 0 0
1 91 LEU QB 61 no 75.0 96.6 0.814 0.842 0.029 19 6 no 0.364 0 0
1 91 LEU QD 48 no 0.0 0.0 0.000 0.013 0.013 22 4 no 0.217 0 0
1 92 ASP QB 76 no 95.0 90.1 0.222 0.246 0.024 15 1 no 0.311 0 0
1 93 ASP QB 103 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.094 0 0
1 94 GLY QA 105 no 85.0 100.0 0.203 0.203 0.000 9 2 no 0.000 0 0
1 95 ASP QB 29 no 100.0 96.7 1.362 1.408 0.046 26 4 no 0.364 0 0
1 97 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 98 SER QB 17 no 10.0 24.4 0.010 0.042 0.032 30 7 no 0.220 0 0
1 99 VAL QG 2 no 100.0 99.9 18.367 18.381 0.014 44 16 no 0.159 0 0
1 100 PHE QB 46 no 100.0 99.9 3.451 3.455 0.004 23 11 no 0.124 0 0
1 101 PRO QB 36 no 100.0 100.0 1.809 1.809 0.000 24 9 no 0.004 0 0
1 101 PRO QD 30 no 100.0 100.0 1.377 1.377 0.000 26 10 no 0.023 0 0
1 101 PRO QG 32 no 100.0 98.3 0.945 0.960 0.016 25 8 no 0.159 0 0
1 102 PRO QB 45 no 100.0 96.5 1.105 1.146 0.041 23 10 no 0.389 0 0
1 102 PRO QD 27 no 100.0 95.9 1.283 1.338 0.055 27 11 no 0.363 0 0
1 102 PRO QG 99 no 85.0 97.7 0.101 0.103 0.002 11 4 no 0.105 0 0
1 103 VAL QG 102 no 100.0 0.0 0.000 0.007 0.007 10 4 no 0.352 0 0
1 105 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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