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 |
|
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586239 |
2mkz   |
19801 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mkz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 149
_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 0.150
_Stereo_assign_list.Total_e_high_states 190.161
_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 ASN QD 148 no 40.0 99.9 0.270 0.271 0.000 1 0 no 0.072 0 0
1 4 ILE QG 131 no 35.0 99.9 0.398 0.399 0.000 6 0 no 0.088 0 0
1 5 LEU QD 138 no 60.0 100.0 1.242 1.242 0.000 4 1 no 0.067 0 0
1 8 MET QB 147 no 15.0 99.8 0.025 0.026 0.000 2 1 no 0.032 0 0
1 9 ASN QD 146 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 10 VAL QG 143 no 15.0 55.8 0.000 0.000 0.000 2 0 no 0.033 0 0
1 11 PRO QB 127 no 20.0 12.0 0.000 0.001 0.001 7 6 no 0.091 0 0
1 13 GLY QA 130 no 95.0 99.6 0.240 0.241 0.001 6 0 no 0.086 0 0
1 14 PRO QB 115 no 95.0 6.9 0.000 0.001 0.001 10 6 no 0.091 0 0
1 18 GLN QB 108 no 10.0 5.6 0.000 0.000 0.000 12 12 no 0.055 0 0
1 18 GLN QE 133 no 100.0 52.6 0.000 0.000 0.000 6 4 no 0.003 0 0
1 19 GLN QB 107 no 15.0 32.3 0.000 0.000 0.000 12 12 no 0.055 0 0
1 19 GLN QE 141 no 100.0 100.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 20 VAL QG 111 no 100.0 100.0 1.258 1.258 0.000 11 8 no 0.016 0 0
1 21 ASP QB 79 no 100.0 99.9 0.942 0.943 0.001 22 6 no 0.084 0 0
1 22 LEU QB 45 no 100.0 99.8 1.208 1.210 0.002 32 14 no 0.052 0 0
1 22 LEU QD 65 no 100.0 100.0 4.683 4.684 0.001 26 17 no 0.055 0 0
1 25 VAL QG 64 no 100.0 100.0 10.086 10.087 0.001 27 22 no 0.045 0 0
1 26 LEU QB 31 no 100.0 99.9 0.890 0.892 0.001 37 17 no 0.108 0 0
1 26 LEU QD 17 no 100.0 99.9 0.784 0.785 0.001 45 26 no 0.068 0 0
1 28 PRO QB 52 no 100.0 99.9 1.630 1.632 0.002 30 21 no 0.123 0 0
1 28 PRO QD 48 no 100.0 100.0 0.711 0.711 0.000 31 18 no 0.023 0 0
1 28 PRO QG 99 no 100.0 100.0 0.000 0.000 0.000 16 10 no 0.026 0 0
1 29 GLU QB 74 no 100.0 89.4 0.013 0.015 0.002 23 12 no 0.108 0 0
1 29 GLU QG 119 no 100.0 99.9 0.735 0.736 0.001 9 6 no 0.062 0 0
1 30 ILE QG 60 no 100.0 99.3 0.213 0.214 0.002 27 8 no 0.075 0 0
1 31 MET QB 76 no 30.0 97.1 0.052 0.054 0.002 23 16 no 0.128 0 0
1 33 PRO QB 57 no 100.0 99.9 0.619 0.620 0.001 28 17 no 0.064 0 0
1 33 PRO QD 33 no 100.0 100.0 0.585 0.585 0.000 36 13 no 0.033 0 0
1 34 ILE QG 40 no 35.0 94.4 0.002 0.002 0.000 33 14 no 0.039 0 0
1 35 LEU QB 43 no 95.0 99.8 0.395 0.396 0.001 33 26 no 0.067 0 0
1 35 LEU QD 8 no 100.0 100.0 5.956 5.957 0.001 54 25 no 0.070 0 0
1 37 ASN QD 34 no 100.0 99.8 0.482 0.483 0.001 36 17 no 0.090 0 0
1 39 ASP QB 66 no 100.0 100.0 0.752 0.752 0.000 25 9 no 0.035 0 0
1 40 VAL QG 4 no 100.0 100.0 12.867 12.870 0.002 69 32 no 0.090 0 0
1 41 GLN QE 16 no 100.0 100.0 0.996 0.996 0.000 45 16 no 0.047 0 0
1 41 GLN QG 10 no 100.0 99.9 2.639 2.640 0.001 50 22 no 0.067 0 0
1 42 GLU QB 118 no 100.0 0.0 0.000 0.001 0.001 9 1 no 0.057 0 0
1 43 ARG QB 69 no 100.0 99.8 0.591 0.592 0.001 25 21 no 0.075 0 0
1 43 ARG QG 63 no 5.0 95.5 0.018 0.019 0.001 27 20 no 0.066 0 0
1 44 LEU QB 35 no 100.0 99.8 0.782 0.784 0.001 36 30 no 0.066 0 0
1 44 LEU QD 1 no 95.0 99.0 0.981 0.991 0.010 85 67 no 0.149 0 0
1 45 LEU QB 72 no 100.0 100.0 2.474 2.474 0.001 24 16 no 0.051 0 0
1 45 LEU QD 83 no 100.0 100.0 3.594 3.594 0.000 22 17 no 0.009 0 0
1 46 PRO QB 68 no 100.0 100.0 1.821 1.822 0.001 25 16 no 0.051 0 0
1 46 PRO QD 22 no 100.0 99.9 1.315 1.316 0.001 43 20 no 0.051 0 0
1 46 PRO QG 129 no 100.0 100.0 0.137 0.137 0.000 7 7 no 0.000 0 0
1 47 TYR QB 21 no 100.0 100.0 0.142 0.142 0.000 43 19 no 0.026 0 0
1 48 LEU QB 73 no 95.0 100.0 0.098 0.098 0.000 23 10 no 0.000 0 0
1 48 LEU QD 139 no 65.0 89.7 0.007 0.008 0.001 4 3 no 0.055 0 0
1 49 PRO QB 71 no 100.0 99.9 0.283 0.283 0.000 24 15 no 0.040 0 0
1 49 PRO QG 112 no 85.0 99.5 0.191 0.192 0.001 11 9 no 0.071 0 0
1 51 GLY QA 114 no 40.0 100.0 0.001 0.001 0.000 10 2 no 0.000 0 0
1 52 GLU QB 70 no 100.0 100.0 1.313 1.314 0.001 24 12 no 0.092 0 0
1 53 SER QB 105 no 95.0 22.5 0.000 0.001 0.001 12 5 no 0.080 0 0
1 54 LEU QD 47 no 80.0 99.8 0.244 0.245 0.001 32 28 no 0.045 0 0
1 55 PRO QB 36 no 95.0 94.8 0.120 0.127 0.007 36 32 no 0.155 0 0
1 55 PRO QD 24 no 100.0 100.0 1.987 1.988 0.001 43 32 no 0.042 0 0
1 56 GLN QB 75 no 100.0 99.5 0.545 0.547 0.002 23 15 no 0.155 0 0
1 56 GLN QE 91 no 100.0 100.0 0.279 0.279 0.000 17 7 no 0.045 0 0
1 56 GLN QG 142 no 100.0 99.2 0.303 0.306 0.002 3 1 no 0.074 0 0
1 60 GLU QB 46 no 100.0 97.1 0.216 0.222 0.007 32 21 no 0.183 0 0
1 60 GLU QG 78 no 80.0 97.6 0.243 0.249 0.006 23 19 no 0.183 0 0
1 61 ILE QG 82 no 95.0 100.0 0.068 0.068 0.000 22 14 no 0.000 0 0
1 62 GLN QE 39 no 100.0 100.0 2.941 2.942 0.001 34 22 no 0.058 0 0
1 63 ASN QD 85 no 100.0 99.4 0.236 0.237 0.001 21 7 no 0.077 0 0
1 65 LEU QB 49 no 100.0 99.7 0.259 0.259 0.001 31 21 no 0.052 0 0
1 65 LEU QD 15 no 100.0 100.0 10.492 10.496 0.004 46 35 no 0.118 0 0
1 68 PRO QB 90 no 100.0 99.9 0.157 0.157 0.000 18 16 no 0.036 0 0
1 68 PRO QD 102 no 10.0 98.9 0.001 0.001 0.000 13 8 no 0.012 0 0
1 69 GLN QB 58 no 30.0 99.9 0.019 0.019 0.000 28 20 no 0.015 0 0
1 69 GLN QE 88 no 50.0 99.1 0.097 0.098 0.001 20 17 no 0.062 0 0
1 70 PHE QB 32 no 100.0 100.0 0.869 0.870 0.000 37 19 no 0.039 0 0
1 71 GLN QE 98 no 100.0 100.0 2.057 2.057 0.001 16 9 no 0.063 0 0
1 71 GLN QG 62 no 50.0 99.8 0.008 0.008 0.000 27 16 no 0.016 0 0
1 72 GLN QE 96 no 90.0 98.1 0.200 0.204 0.004 17 14 no 0.118 0 0
1 74 LEU QB 18 no 100.0 100.0 3.376 3.377 0.001 44 18 no 0.063 0 0
1 74 LEU QD 5 no 100.0 99.9 7.443 7.447 0.004 62 28 no 0.145 0 0
1 75 GLY QA 109 no 100.0 100.0 0.000 0.000 0.000 11 3 no 0.029 0 0
1 76 MET QB 19 no 100.0 99.8 0.371 0.371 0.001 44 32 no 0.051 0 0
1 76 MET QG 28 no 100.0 99.8 0.097 0.097 0.000 40 18 no 0.026 0 0
1 77 PHE QB 6 no 100.0 100.0 0.136 0.136 0.000 59 31 no 0.000 0 0
1 81 LEU QB 26 no 100.0 100.0 0.023 0.023 0.000 41 19 no 0.012 0 0
1 81 LEU QD 7 no 100.0 100.0 9.452 9.452 0.000 55 18 no 0.026 0 0
1 83 SER QB 80 no 100.0 99.7 0.291 0.292 0.001 22 7 no 0.077 0 0
1 84 GLY QA 104 no 100.0 100.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 85 GLN QB 50 no 100.0 100.0 0.821 0.821 0.000 31 25 no 0.031 0 0
1 85 GLN QE 106 no 30.0 98.3 0.022 0.022 0.000 12 6 no 0.084 0 0
1 86 LEU QB 37 no 100.0 99.9 1.471 1.472 0.001 35 28 no 0.067 0 0
1 86 LEU QD 3 no 100.0 100.0 14.534 14.538 0.004 76 45 no 0.149 0 0
1 87 GLY QA 14 no 100.0 99.5 0.321 0.323 0.002 46 28 no 0.064 0 0
1 88 PRO QB 89 no 100.0 99.9 0.682 0.682 0.001 19 16 no 0.045 0 0
1 88 PRO QD 67 no 100.0 98.5 0.045 0.045 0.001 25 14 no 0.053 0 0
1 89 LEU QB 9 no 100.0 99.8 0.534 0.535 0.001 53 43 no 0.066 0 0
1 89 LEU QD 93 no 95.0 99.3 0.192 0.193 0.001 17 12 no 0.071 0 0
1 90 MET QB 23 no 100.0 100.0 0.021 0.021 0.000 43 24 no 0.003 0 0
1 90 MET QG 12 no 100.0 99.9 4.222 4.226 0.004 49 27 no 0.091 0 0
1 91 CYS QB 84 no 5.0 74.1 0.001 0.002 0.000 21 4 no 0.060 0 0
1 92 GLN QB 95 no 25.0 80.1 0.002 0.002 0.000 17 14 no 0.046 0 0
1 92 GLN QE 42 no 95.0 99.1 0.171 0.172 0.001 33 25 no 0.134 0 0
1 92 GLN QG 59 no 40.0 98.9 0.009 0.009 0.000 28 21 no 0.034 0 0
1 93 PHE QB 27 no 100.0 99.9 0.335 0.335 0.000 41 24 no 0.036 0 0
1 95 LEU QB 11 no 100.0 100.0 3.421 3.423 0.002 50 34 no 0.062 0 0
1 95 LEU QD 2 no 100.0 100.0 7.885 7.887 0.002 84 58 no 0.075 0 0
1 96 PRO QB 29 no 100.0 99.5 0.211 0.212 0.001 38 25 no 0.069 0 0
1 96 PRO QD 20 no 100.0 99.7 0.294 0.295 0.001 44 33 no 0.042 0 0
1 96 PRO QG 44 no 70.0 91.9 0.011 0.013 0.001 33 27 no 0.071 0 0
1 98 GLU QG 136 no 70.0 100.0 0.045 0.045 0.000 5 2 no 0.006 0 0
1 100 VAL QG 51 no 100.0 100.0 11.224 11.224 0.000 30 18 no 0.003 0 0
1 101 GLU QB 110 no 100.0 100.0 1.212 1.212 0.000 11 7 no 0.055 0 0
1 101 GLU QG 101 no 85.0 99.8 0.444 0.445 0.001 13 6 no 0.048 0 0
1 104 ASN QB 41 no 100.0 100.0 3.843 3.844 0.001 33 18 no 0.045 0 0
1 104 ASN QD 25 no 100.0 100.0 3.291 3.292 0.001 42 21 no 0.052 0 0
1 105 LYS QB 92 no 100.0 99.2 0.031 0.031 0.000 17 8 no 0.064 0 0
1 105 LYS QG 86 no 100.0 100.0 1.450 1.451 0.001 20 12 no 0.078 0 0
1 107 ASP QB 38 no 100.0 99.8 1.626 1.629 0.002 34 13 no 0.080 0 0
1 108 VAL QG 30 no 100.0 100.0 16.187 16.187 0.001 37 7 no 0.052 0 0
1 109 GLU QG 120 no 65.0 94.2 0.015 0.016 0.001 8 4 no 0.069 0 0
1 111 PHE QB 13 no 100.0 99.7 0.083 0.083 0.000 46 18 no 0.032 0 0
1 113 LYS QG 61 no 50.0 95.5 0.093 0.097 0.004 27 12 no 0.172 0 0
1 115 MET QG 87 no 55.0 99.3 0.090 0.091 0.001 20 16 no 0.061 0 0
1 116 GLN QB 132 no 100.0 100.0 0.032 0.032 0.000 6 4 no 0.016 0 0
1 116 GLN QE 54 no 100.0 99.9 2.278 2.280 0.002 28 14 no 0.098 0 0
1 116 GLN QG 55 no 100.0 100.0 1.339 1.340 0.001 28 16 no 0.049 0 0
1 117 ASN QB 56 no 100.0 97.1 0.073 0.075 0.002 28 17 no 0.062 0 0
1 117 ASN QD 77 no 100.0 99.8 0.704 0.706 0.002 23 17 no 0.078 0 0
1 118 ASN QB 53 no 100.0 99.9 1.166 1.167 0.001 29 20 no 0.062 0 0
1 118 ASN QD 81 no 100.0 99.6 0.271 0.273 0.001 22 11 no 0.104 0 0
1 120 LYS QB 100 no 80.0 93.4 0.055 0.059 0.004 14 9 no 0.112 0 0
1 120 LYS QG 135 no 40.0 98.0 0.056 0.057 0.001 5 1 no 0.122 0 0
1 121 PRO QB 113 no 75.0 96.4 0.035 0.036 0.001 11 10 no 0.091 0 0
1 121 PRO QD 97 no 10.0 100.0 0.000 0.000 0.000 16 5 no 0.001 0 0
1 122 GLU QB 122 no 5.0 100.0 0.000 0.000 0.000 8 7 no 0.000 0 0
1 123 GLN QB 117 no 15.0 97.2 0.004 0.004 0.000 10 8 no 0.030 0 0
1 123 GLN QE 123 no 80.0 99.9 1.812 1.814 0.002 7 4 no 0.088 0 0
1 124 LYS QB 126 no 5.0 61.6 0.000 0.000 0.000 7 6 no 0.020 0 0
1 125 GLU QB 116 no 50.0 98.8 0.134 0.136 0.002 10 8 no 0.088 0 0
1 127 ASP QB 145 no 20.0 98.6 0.014 0.014 0.000 2 1 no 0.062 0 0
1 130 ASP QB 103 no 30.0 99.8 0.129 0.129 0.000 13 10 no 0.059 0 0
1 131 LYS QB 125 no 5.0 23.6 0.000 0.000 0.000 7 6 no 0.009 0 0
1 132 LYS QB 124 no 35.0 99.9 0.110 0.110 0.000 7 6 no 0.026 0 0
1 133 ASP QB 94 no 40.0 92.8 0.010 0.011 0.001 17 13 no 0.107 0 0
1 134 GLU QB 134 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 135 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0
1 136 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 137 ASP QB 121 no 15.0 96.4 0.000 0.000 0.000 8 6 no 0.006 0 0
1 138 MET QB 140 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 140 LEU QD 144 no 10.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 141 ASP QB 149 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
stop_
save_
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