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 |
|
|
382808 |
1jkn   |
5054 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jkn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 159
_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 30
_Stereo_assign_list.Total_e_low_states 0.835
_Stereo_assign_list.Total_e_high_states 299.382
_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 PRO QB 159 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.003 0 0
1 3 LEU QD 158 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 SER QB 61 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.065 0 0
1 6 MET QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 9 PRO QB 60 no 93.3 99.1 0.306 0.309 0.003 6 0 no 0.076 0 0
1 9 PRO QD 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QB 93 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 PRO QG 59 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 12 GLY QA 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 13 TYR QB 36 no 93.3 75.9 0.002 0.003 0.001 10 0 no 0.129 0 0
1 14 ARG QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 14 ARG QD 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ARG QG 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 15 ARG QB 49 no 100.0 99.9 0.581 0.582 0.001 7 0 no 0.080 0 0
1 16 ASN QD 65 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.037 0 0
1 17 VAL QG 6 no 100.0 99.9 7.598 7.608 0.011 35 0 no 0.101 0 0
1 18 GLY QA 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.072 0 0
1 19 ILE QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 CYS QB 24 no 100.0 99.5 1.317 1.324 0.007 14 3 no 0.174 0 0
1 21 LEU QB 33 no 73.3 99.8 0.012 0.012 0.000 11 5 no 0.020 0 0
1 21 LEU QD 4 no 100.0 100.0 13.847 13.848 0.001 38 11 no 0.044 0 0
1 22 MET QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 23 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ASN QD 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 25 ASP QB 143 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.076 0 0
1 26 LYS QB 98 no 93.3 97.1 0.044 0.045 0.001 4 2 no 0.055 0 0
1 27 LYS QB 28 no 100.0 78.8 0.044 0.056 0.012 13 0 no 0.131 0 0
1 29 PHE QB 26 no 100.0 100.0 0.081 0.081 0.000 14 7 no 0.028 0 0
1 32 SER QB 18 no 100.0 98.5 0.165 0.168 0.003 23 4 no 0.069 0 0
1 33 ARG QB 30 no 96.7 51.7 0.009 0.017 0.008 11 0 no 0.126 0 0
1 33 ARG QD 58 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.102 0 0
1 33 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 LEU QB 142 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.139 0 0
1 34 LEU QD 19 no 100.0 100.0 11.405 11.406 0.001 22 6 no 0.038 0 0
1 37 PRO QB 141 no 90.0 73.5 0.007 0.010 0.003 2 0 no 0.109 0 0
1 37 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 38 ASP QB 106 no 100.0 100.0 0.085 0.085 0.000 3 0 no 0.313 0 0
1 40 TRP QB 27 no 100.0 100.0 0.019 0.019 0.000 14 9 no 0.165 0 0
1 42 MET QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLN QB 139 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.159 0 0
1 44 GLN QE 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.037 0 0
1 46 GLY QA 89 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.075 0 0
1 47 ILE QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ASP QB 64 no 100.0 100.0 1.010 1.010 0.000 6 4 no 0.018 0 0
1 50 GLY QA 137 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.096 0 0
1 51 GLU QB 40 no 80.0 54.9 0.009 0.017 0.008 9 4 no 0.140 0 0
1 51 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 PRO QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PRO QG 135 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.106 0 0
1 54 ARG QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 58 ILE QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ARG QB 56 no 100.0 81.6 0.139 0.171 0.031 6 0 no 0.202 0 0
1 60 GLU QB 55 no 100.0 94.2 0.024 0.025 0.001 6 0 no 0.074 0 0
1 61 LEU QB 68 no 100.0 99.0 0.471 0.476 0.005 5 0 no 0.094 0 0
1 61 LEU QD 17 no 100.0 100.0 9.947 9.948 0.001 27 4 no 0.046 0 0
1 62 ARG QG 156 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.015 0 0
1 63 GLU QB 105 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.049 0 0
1 64 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 64 GLU QG 132 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.078 0 0
1 67 VAL QG 14 no 100.0 100.0 9.465 9.466 0.001 29 4 no 0.053 0 0
1 69 SER QB 29 no 100.0 39.4 0.022 0.056 0.034 12 0 no 0.238 0 0
1 71 GLU QB 131 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.209 0 0
1 72 VAL QG 10 no 100.0 99.9 15.825 15.840 0.015 31 0 no 0.095 0 0
1 73 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 VAL QG 3 no 100.0 99.4 15.358 15.444 0.086 42 13 no 0.303 0 0
1 77 PRO QB 86 no 96.7 99.2 0.019 0.020 0.000 4 0 no 0.040 0 0
1 77 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 77 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.047 0 0
1 78 TYR QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 TRP QB 48 no 50.0 34.4 0.011 0.032 0.021 7 0 no 0.149 0 0
1 80 LEU QD 13 no 100.0 99.5 10.298 10.352 0.054 31 9 no 0.251 0 0
1 82 TYR QB 71 no 100.0 69.6 0.009 0.012 0.004 5 3 no 0.215 0 0
1 83 ASP QB 130 no 0.0 0.0 0.000 0.005 0.005 2 0 no 0.271 0 0
1 84 PHE QB 50 no 100.0 100.0 0.000 0.000 0.000 7 3 no 0.017 0 0
1 85 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.015 0 0
1 85 PRO QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 86 PRO QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 PRO QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 VAL QG 2 no 100.0 99.4 8.479 8.527 0.048 42 10 no 0.226 0 0
1 89 ARG QB 95 no 100.0 30.5 0.011 0.036 0.025 4 1 no 0.259 0 0
1 89 ARG QD 126 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.129 0 0
1 89 ARG QG 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.028 0 0
1 92 LEU QB 83 no 100.0 100.0 0.011 0.011 0.000 4 0 no 0.102 0 0
1 92 LEU QD 15 no 100.0 100.0 14.515 14.515 0.000 29 6 no 0.040 0 0
1 93 ASN QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 93 ASN QD 99 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.028 0 0
1 95 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 95 GLN QE 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.004 0 0
1 95 GLN QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 96 TRP QB 80 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 98 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 99 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 TRP QB 47 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.034 0 0
1 101 LYS QB 103 no 100.0 92.5 0.043 0.046 0.003 3 0 no 0.176 0 0
1 102 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 GLN QB 67 no 100.0 99.8 0.941 0.943 0.002 5 0 no 0.076 0 0
1 105 GLN QE 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 105 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 106 LYS QB 123 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 106 LYS QE 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 106 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 107 TRP QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 LEU QB 46 no 96.7 73.1 0.001 0.001 0.000 7 0 no 0.052 0 0
1 109 LEU QD 7 no 100.0 99.9 33.634 33.657 0.022 33 7 no 0.147 0 0
1 110 PHE QB 21 no 76.7 27.5 0.012 0.043 0.031 16 3 no 0.150 0 0
1 111 LYS QB 42 no 100.0 99.3 1.114 1.122 0.008 8 0 no 0.081 0 0
1 112 PHE QB 25 no 100.0 98.3 0.545 0.554 0.009 14 4 no 0.121 0 0
1 114 GLY QA 54 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.111 0 0
1 115 GLN QB 102 no 100.0 100.0 0.006 0.006 0.000 3 0 no 0.079 0 0
1 116 ASP QB 53 no 100.0 97.0 0.267 0.275 0.008 6 0 no 0.115 0 0
1 118 GLU QB 38 no 100.0 99.9 3.532 3.535 0.003 10 2 no 0.081 0 0
1 118 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 119 ILE QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 120 ASN QB 117 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.053 0 0
1 120 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.021 0 0
1 121 LEU QD 12 no 100.0 100.0 20.789 20.794 0.005 31 3 no 0.080 0 0
1 122 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.021 0 0
1 122 LEU QD 44 no 100.0 100.0 4.391 4.391 0.000 8 4 no 0.050 0 0
1 124 ASP QB 43 no 100.0 91.2 0.000 0.000 0.000 8 2 no 0.015 0 0
1 125 GLY QA 116 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.068 0 0
1 127 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 PRO QB 45 no 50.0 99.8 0.014 0.014 0.000 8 6 no 0.015 0 0
1 129 PRO QD 75 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.040 0 0
1 130 GLU QB 114 no 76.7 100.0 0.070 0.070 0.000 2 0 no 0.000 0 0
1 131 PHE QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 GLY QA 155 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.038 0 0
1 133 GLU QB 22 no 73.3 29.8 0.033 0.111 0.078 15 4 no 0.236 0 0
1 134 TRP QB 31 no 90.0 81.8 0.073 0.090 0.016 11 3 no 0.145 0 0
1 137 VAL QG 8 no 100.0 99.8 11.951 11.973 0.022 33 8 no 0.154 0 0
1 139 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 140 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 141 GLN QB 32 no 100.0 96.1 0.551 0.573 0.022 11 4 no 0.159 0 0
1 141 GLN QE 154 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 141 GLN QG 153 no 0.0 0.0 0.000 0.000 0.000 2 2 no 0.032 0 0
1 142 LEU QB 69 no 100.0 97.2 0.027 0.028 0.001 5 2 no 0.144 0 0
1 142 LEU QD 20 no 100.0 99.8 6.207 6.218 0.011 20 6 no 0.138 0 0
1 143 ILE QG 111 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.035 0 0
1 145 LEU QB 41 no 100.0 33.3 0.012 0.036 0.024 9 5 no 0.166 0 0
1 145 LEU QD 9 no 100.0 100.0 14.062 14.067 0.005 32 14 no 0.075 0 0
1 147 VAL QG 11 no 100.0 100.0 12.203 12.204 0.000 31 2 no 0.044 0 0
1 148 GLU QB 74 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.299 0 0
1 149 PHE QB 157 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 150 LYS QB 70 no 100.0 99.6 0.808 0.811 0.003 5 3 no 0.108 0 0
1 150 LYS QE 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 150 LYS QG 110 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 151 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 153 VAL QG 16 no 100.0 99.9 8.968 8.978 0.010 28 8 no 0.215 0 0
1 154 TYR QB 35 no 100.0 100.0 0.742 0.742 0.000 10 0 no 0.017 0 0
1 155 LYS QE 108 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0
1 156 GLU QB 39 no 60.0 94.1 0.382 0.406 0.024 9 4 no 0.169 0 0
1 157 VAL QG 1 no 100.0 100.0 30.090 30.099 0.009 44 17 no 0.174 0 0
1 158 LEU QB 72 no 100.0 99.4 1.534 1.544 0.010 4 0 no 0.111 0 0
1 158 LEU QD 37 no 100.0 99.9 0.829 0.830 0.001 10 2 no 0.047 0 0
1 160 VAL QG 5 no 100.0 100.0 10.718 10.721 0.003 36 9 no 0.086 0 0
1 161 PHE QB 34 no 100.0 92.3 0.311 0.337 0.026 11 8 no 0.189 0 0
1 163 PRO QD 51 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.163 0 0
1 164 HIS QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.091 0 0
1 165 LEU QD 23 no 100.0 100.0 12.541 12.545 0.005 15 6 no 0.267 0 0
stop_
save_
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