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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425380 |
2gi4   |
7189 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gi4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 148
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 9.5
_Stereo_assign_list.Deassign_count 30
_Stereo_assign_list.Deassign_percentage 20.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 30.971
_Stereo_assign_list.Total_e_high_states 107.841
_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 LYS QB 141 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 LYS QB 62 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.078 0 0
1 3 LYS QD 117 no 70.0 31.8 0.264 0.830 0.566 2 0 yes 1.624 2 3
1 3 LYS QG 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 ILE QG 40 no 70.0 77.3 0.369 0.478 0.108 6 1 yes 1.381 2 5
1 5 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 5 LEU QD 19 no 100.0 100.0 5.205 5.205 0.000 9 0 no 0.000 0 0
1 6 PHE QB 66 no 100.0 100.0 0.620 0.620 0.000 4 1 no 0.000 0 0
1 8 CYS QB 43 yes 80.0 94.9 1.141 1.202 0.061 6 2 no 0.749 0 1
1 9 LEU QB 65 no 10.0 100.0 0.007 0.007 0.000 4 1 no 0.000 0 0
1 9 LEU QD 87 no 40.0 10.6 0.111 1.046 0.935 3 0 yes 1.497 5 6
1 10 GLY QA 5 no 100.0 99.8 6.174 6.187 0.013 17 9 no 0.224 0 0
1 11 ASN QB 18 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.013 0 0
1 12 ILE QG 45 no 90.0 92.0 1.066 1.159 0.093 6 3 no 0.938 0 1
1 13 CYS QB 25 no 80.0 60.5 0.020 0.032 0.013 9 3 no 0.253 0 0
1 14 ARG QB 36 no 100.0 71.8 3.237 4.509 1.272 7 6 no 0.925 0 1
1 14 ARG QG 47 yes 90.0 55.9 0.428 0.766 0.338 6 6 no 0.000 0 0
1 16 PRO QD 29 yes 100.0 91.2 0.153 0.167 0.015 8 4 no 0.199 0 0
1 16 PRO QG 61 no 70.0 98.4 0.082 0.084 0.001 4 0 no 0.090 0 0
1 17 MET QG 125 no 40.0 13.3 0.041 0.309 0.268 2 2 no 0.284 0 0
1 19 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QG 75 no 50.0 7.6 0.076 0.996 0.920 4 3 no 0.977 0 4
1 20 PHE QB 4 no 90.0 86.3 3.639 4.215 0.577 17 6 yes 1.625 3 3
1 21 ILE QG 139 yes 100.0 99.9 0.777 0.778 0.001 1 0 no 0.057 0 0
1 22 MET QB 17 no 50.0 99.1 0.043 0.043 0.000 10 3 no 0.045 0 0
1 22 MET QG 97 no 70.0 82.9 0.361 0.436 0.075 3 2 no 0.640 0 2
1 24 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QD 124 no 10.0 70.5 0.010 0.014 0.004 2 2 no 0.000 0 0
1 26 VAL QG 73 no 50.0 40.5 0.119 0.295 0.176 4 2 no 0.112 0 0
1 27 LYS QB 114 no 100.0 100.0 0.064 0.064 0.000 2 0 no 0.411 0 0
1 28 LYS QB 86 no 100.0 100.0 0.005 0.005 0.000 3 0 no 0.168 0 0
1 28 LYS QD 113 no 80.0 70.3 0.642 0.913 0.271 2 0 yes 1.634 1 1
1 30 ASN QB 85 no 100.0 100.0 1.363 1.364 0.000 3 0 no 0.069 0 0
1 31 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QD 123 yes 90.0 100.0 0.174 0.174 0.000 2 2 no 0.006 0 0
1 32 GLU QG 64 yes 90.0 100.0 0.117 0.117 0.000 4 1 no 0.016 0 0
1 33 LYS QG 138 no 10.0 100.0 0.203 0.203 0.000 1 0 no 0.023 0 0
1 34 GLU QB 51 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.073 0 0
1 34 GLU QG 50 no 70.0 70.9 0.216 0.305 0.089 5 0 no 0.684 0 1
1 35 PHE QB 137 no 40.0 100.0 0.009 0.009 0.000 1 0 no 0.000 0 0
1 36 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ILE QG 148 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 38 ASN QD 39 no 50.0 71.3 0.439 0.616 0.177 6 1 no 0.616 0 4
1 39 SER QB 136 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 GLY QA 1 no 100.0 98.2 0.458 0.466 0.009 26 7 no 0.115 0 0
1 44 GLY QA 11 no 100.0 91.3 1.331 1.459 0.128 13 6 no 0.793 0 2
1 45 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QG 110 no 60.0 22.4 0.061 0.274 0.213 2 0 yes 1.336 1 3
1 46 HIS QB 32 no 40.0 0.1 0.002 1.449 1.447 8 6 yes 2.388 1 3
1 47 ASP QB 84 no 90.0 92.4 1.839 1.990 0.151 3 0 yes 1.220 1 1
1 48 GLY QA 34 no 100.0 100.0 0.207 0.207 0.000 7 1 no 0.013 0 0
1 49 GLU QB 28 no 90.0 8.9 0.084 0.947 0.863 8 3 yes 1.708 4 6
1 49 GLU QG 96 no 50.0 25.6 0.202 0.790 0.588 3 2 no 0.888 0 1
1 50 GLY QA 42 no 50.0 38.3 0.783 2.044 1.261 6 2 yes 2.095 9 11
1 51 MET QB 83 yes 80.0 89.3 0.316 0.354 0.038 3 0 no 0.465 0 0
1 52 HIS QB 49 no 100.0 96.1 0.010 0.010 0.000 5 0 no 0.260 0 0
1 53 TYR QB 122 no 90.0 30.9 0.011 0.036 0.025 2 2 no 0.233 0 0
1 54 GLY QA 27 no 80.0 99.1 0.093 0.094 0.001 8 2 no 0.456 0 0
1 57 ASN QD 44 no 70.0 28.0 0.186 0.664 0.478 6 3 yes 1.497 2 3
1 58 LYS QB 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 LYS QD 109 no 20.0 26.3 0.063 0.240 0.177 2 0 yes 1.014 1 2
1 58 LYS QE 30 no 60.0 7.4 0.283 3.804 3.521 8 5 yes 1.799 7 8
1 58 LYS QG 82 no 10.0 65.9 0.038 0.058 0.020 3 0 no 0.445 0 0
1 59 LEU QD 8 no 70.0 54.8 0.353 0.644 0.291 14 4 yes 1.263 2 2
1 61 GLN QB 72 no 20.0 100.0 0.027 0.027 0.000 4 2 no 0.000 0 0
1 61 GLN QE 95 no 100.0 98.9 1.726 1.745 0.019 3 2 no 0.049 0 0
1 61 GLN QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QB 147 no 100.0 100.0 1.508 1.508 0.000 1 1 no 0.000 0 0
1 62 LEU QD 3 no 80.0 91.2 1.181 1.294 0.114 18 6 no 0.702 0 2
1 63 ASN QB 74 no 100.0 98.5 2.529 2.567 0.038 4 3 no 0.233 0 0
1 63 ASN QD 146 no 20.0 96.5 0.003 0.003 0.000 1 1 no 0.033 0 0
1 65 GLU QG 134 no 60.0 81.7 0.374 0.458 0.084 1 0 yes 1.178 2 5
1 67 LYS QD 93 no 60.0 77.3 0.537 0.694 0.158 3 1 no 0.335 0 0
1 67 LYS QG 133 no 70.0 57.9 0.287 0.496 0.209 1 0 yes 1.003 1 2
1 68 ASN QB 132 no 50.0 96.7 0.092 0.095 0.003 1 0 no 0.154 0 0
1 71 SER QB 131 no 50.0 24.5 0.036 0.146 0.110 1 0 no 0.754 0 2
1 72 LYS QB 130 no 30.0 100.0 0.210 0.210 0.000 1 0 no 0.000 0 0
1 73 LYS QB 59 no 60.0 57.4 0.172 0.300 0.128 5 3 no 0.793 0 2
1 73 LYS QG 58 no 50.0 88.5 0.031 0.035 0.004 5 3 no 0.175 0 0
1 74 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 74 LEU QD 6 no 100.0 100.0 2.202 2.202 0.000 16 3 no 0.000 0 0
1 77 LYS QG 129 no 20.0 94.1 0.140 0.148 0.009 1 0 no 0.295 0 0
1 78 LEU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QD 54 no 50.0 100.0 0.206 0.206 0.000 5 1 no 0.027 0 0
1 79 CYS QB 53 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 80 ASP QB 128 no 20.0 100.0 0.061 0.061 0.000 1 0 no 0.000 0 0
1 83 ASP QB 52 no 90.0 100.0 0.804 0.804 0.000 5 1 no 0.012 0 0
1 84 PHE QB 15 no 70.0 88.6 0.457 0.516 0.059 10 2 no 0.570 0 1
1 85 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 ILE QG 71 no 50.0 43.1 0.013 0.031 0.018 4 2 no 0.380 0 0
1 89 ASP QB 46 no 60.0 99.9 0.256 0.256 0.000 6 4 no 0.037 0 0
1 90 ASN QB 120 no 70.0 98.8 0.232 0.234 0.003 2 1 no 0.128 0 0
1 90 ASN QD 119 no 60.0 22.3 0.053 0.239 0.186 2 1 yes 1.284 1 2
1 92 ASN QB 24 yes 90.0 93.8 1.043 1.112 0.069 9 3 no 0.834 0 1
1 92 ASN QD 33 no 90.0 98.6 0.003 0.003 0.000 7 1 no 0.175 0 0
1 93 PHE QB 81 no 30.0 100.0 0.054 0.054 0.000 3 0 no 0.000 0 0
1 96 VAL QG 57 no 40.0 4.2 0.077 1.862 1.784 5 3 yes 1.652 4 5
1 97 LEU QD 31 yes 80.0 61.5 3.673 5.968 2.296 8 6 yes 2.881 6 7
1 98 LYS QB 106 no 20.0 61.6 0.015 0.024 0.009 2 0 no 0.304 0 0
1 99 ASN QB 37 no 20.0 100.0 0.004 0.004 0.000 6 0 no 0.000 0 0
1 100 PHE QB 10 yes 90.0 97.1 1.515 1.559 0.045 13 5 no 0.663 0 1
1 102 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 104 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 104 GLN QG 121 no 90.0 91.2 0.055 0.060 0.005 2 2 no 0.078 0 0
1 106 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 LEU QB 104 no 10.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 108 LEU QD 13 no 90.0 97.1 0.953 0.982 0.029 11 3 no 0.380 0 0
1 112 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 PHE QB 35 no 100.0 100.0 0.013 0.013 0.000 7 2 no 0.357 0 0
1 114 SER QB 63 no 60.0 26.9 0.466 1.729 1.263 4 1 yes 2.831 5 5
1 115 PRO QD 21 no 50.0 90.2 0.082 0.091 0.009 9 2 no 0.855 0 1
1 117 LEU QB 70 no 100.0 99.1 1.017 1.026 0.009 4 2 no 0.290 0 0
1 117 LEU QD 12 no 40.0 10.1 0.078 0.779 0.701 11 3 yes 1.108 1 8
1 118 ASN QB 145 no 100.0 100.0 0.008 0.008 0.000 1 1 no 0.290 0 0
1 118 ASN QD 144 no 70.0 88.6 0.146 0.165 0.019 1 1 no 0.291 0 0
1 119 TYR QB 91 no 100.0 100.0 0.008 0.008 0.000 3 1 no 0.290 0 0
1 120 ASP QB 102 yes 90.0 99.4 0.208 0.209 0.001 2 0 no 0.113 0 0
1 121 GLU QB 20 no 80.0 97.8 0.034 0.035 0.001 9 2 no 0.059 0 0
1 121 GLU QG 16 no 90.0 64.6 2.031 3.141 1.110 10 3 no 0.000 0 0
1 122 VAL QG 69 no 70.0 97.8 1.276 1.305 0.029 4 2 yes 1.362 7 7
1 123 PRO QB 80 no 100.0 100.0 0.942 0.942 0.000 3 0 no 0.024 0 0
1 123 PRO QD 118 no 50.0 97.2 0.045 0.046 0.001 2 1 no 0.088 0 0
1 124 ASP QB 26 no 100.0 99.7 2.964 2.974 0.009 8 1 no 0.215 0 0
1 125 PRO QB 14 no 100.0 45.7 0.002 0.004 0.002 10 0 no 0.111 0 0
1 125 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.003 0 0
1 125 PRO QG 78 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 126 TRP QB 90 no 90.0 99.4 0.957 0.962 0.006 3 1 no 0.228 0 0
1 127 TYR QB 101 no 100.0 100.0 0.020 0.020 0.000 2 0 no 0.441 0 0
1 129 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 130 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 ASN QD 68 no 90.0 88.1 3.469 3.935 0.466 4 2 no 0.287 0 0
1 132 ASP QB 143 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 133 GLU QG 48 no 50.0 5.8 0.022 0.374 0.352 5 0 yes 1.148 2 4
1 137 ILE QG 23 yes 100.0 99.9 2.124 2.127 0.003 9 3 no 0.131 0 0
1 138 LEU QB 99 no 10.0 100.0 0.022 0.022 0.000 2 0 no 0.000 0 0
1 138 LEU QD 7 no 60.0 9.4 0.221 2.343 2.122 15 12 yes 2.340 3 8
1 139 SER QB 41 yes 80.0 64.4 1.945 3.018 1.073 6 2 yes 1.024 2 2
1 140 LEU QD 142 no 80.0 29.3 0.437 1.493 1.056 1 1 yes 1.198 2 2
1 142 CYS QB 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 144 ASN QB 67 no 70.0 53.5 0.236 0.440 0.204 4 2 yes 1.430 1 1
1 144 ASN QD 89 no 10.0 63.3 0.155 0.244 0.090 3 1 no 0.855 0 1
1 145 LEU QD 2 no 80.0 84.5 1.385 1.639 0.254 25 8 yes 1.126 1 3
1 146 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 146 LEU QD 22 no 50.0 30.6 0.467 1.525 1.058 9 3 yes 1.330 4 12
1 147 VAL QG 55 no 90.0 100.0 0.499 0.499 0.000 5 3 no 0.000 0 0
1 148 PHE QB 98 no 30.0 86.9 0.419 0.482 0.063 3 3 no 0.000 0 0
1 149 LEU QB 126 no 60.0 60.0 0.740 1.234 0.494 1 0 yes 2.438 4 6
1 149 LEU QD 9 yes 80.0 96.7 0.406 0.420 0.014 14 6 no 0.270 0 0
stop_
save_
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