NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
613052 |
5i65   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5i65
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 131
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.8
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.982
_Stereo_assign_list.Total_e_high_states 343.800
_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 3 LEU QD 83 no 100.0 100.0 0.912 0.912 0.000 11 3 no 0.000 0 0
1 7 LEU QD 78 no 85.0 99.8 1.059 1.061 0.002 12 5 no 0.147 0 0
1 9 MET QB 80 no 100.0 99.9 3.028 3.031 0.003 11 0 no 0.216 0 0
1 9 MET QG 102 no 100.0 100.0 0.726 0.726 0.000 7 0 no 0.028 0 0
1 10 ARG QB 61 no 100.0 100.0 7.132 7.135 0.003 14 3 no 0.097 0 0
1 11 LEU QB 46 no 100.0 95.5 0.438 0.459 0.021 17 4 no 0.148 0 0
1 11 LEU QD 20 no 100.0 100.0 0.649 0.650 0.000 23 8 no 0.041 0 0
1 12 ASN QB 63 no 100.0 99.7 1.269 1.274 0.004 14 5 no 0.073 0 0
1 13 ASP QB 75 no 100.0 98.9 1.726 1.745 0.019 12 4 no 0.137 0 0
1 14 GLU QB 54 no 100.0 99.6 5.026 5.045 0.019 15 3 no 0.147 0 0
1 15 ASP QB 40 no 100.0 99.7 2.469 2.477 0.008 19 10 no 0.111 0 0
1 16 LEU QB 32 no 100.0 99.3 3.556 3.581 0.026 20 6 no 0.145 0 0
1 16 LEU QD 37 no 100.0 97.0 1.273 1.312 0.039 19 6 no 0.233 0 0
1 17 ASP QB 45 no 100.0 99.9 3.248 3.253 0.005 17 3 no 0.061 0 0
1 18 PHE QB 27 no 100.0 99.4 6.651 6.690 0.039 21 8 no 0.190 0 0
1 19 LEU QB 38 no 100.0 99.2 2.599 2.619 0.020 19 7 no 0.145 0 0
1 19 LEU QD 9 no 100.0 100.0 1.243 1.243 0.000 26 4 no 0.000 0 0
1 21 LYS QB 39 no 100.0 99.7 8.054 8.080 0.026 19 10 no 0.156 0 0
1 21 LYS QE 41 no 100.0 99.4 2.918 2.937 0.019 18 5 no 0.156 0 0
1 22 TRP QB 79 no 100.0 99.5 1.870 1.879 0.009 12 6 no 0.154 0 0
1 24 ASP QB 55 no 100.0 99.5 7.052 7.088 0.035 15 4 no 0.159 0 0
1 25 PHE QB 7 no 100.0 35.7 0.096 0.269 0.173 28 5 no 0.360 0 0
1 26 LYS QB 53 no 100.0 99.6 2.769 2.779 0.010 16 7 no 0.112 0 0
1 26 LYS QE 91 no 100.0 99.7 2.539 2.548 0.009 10 5 no 0.246 0 0
1 26 LYS QG 77 no 100.0 99.9 3.437 3.440 0.004 12 5 no 0.101 0 0
1 27 CYS QB 95 no 100.0 99.9 2.684 2.686 0.002 9 4 no 0.079 0 0
1 28 PHE QB 107 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 29 VAL QG 8 no 100.0 100.0 6.365 6.365 0.000 26 1 no 0.000 0 0
1 32 SER QB 22 no 100.0 96.1 3.862 4.018 0.156 23 12 no 0.455 0 0
1 33 ASN QB 25 no 100.0 99.8 1.058 1.060 0.003 22 12 no 0.064 0 0
1 33 ASN QD 131 no 10.0 100.0 0.014 0.014 0.000 1 1 no 0.006 0 0
1 34 MET QB 12 no 100.0 99.2 6.499 6.553 0.054 25 13 no 0.187 0 0
1 34 MET QG 76 no 70.0 99.0 0.896 0.906 0.009 12 5 no 0.175 0 0
1 35 ARG QB 18 no 100.0 99.4 5.987 6.026 0.039 23 5 no 0.217 0 0
1 36 ASN QB 117 no 100.0 99.6 3.212 3.224 0.012 4 2 no 0.124 0 0
1 39 GLY QA 56 no 100.0 96.9 1.288 1.329 0.041 15 5 no 0.217 0 0
1 40 GLN QB 68 no 100.0 99.5 0.695 0.698 0.003 13 4 no 0.075 0 0
1 40 GLN QG 67 no 100.0 99.5 6.330 6.364 0.034 13 2 no 0.181 0 0
1 41 PHE QB 50 no 100.0 99.7 6.532 6.551 0.020 16 4 no 0.174 0 0
1 42 ILE QG 109 no 100.0 100.0 1.928 1.928 0.000 6 2 no 0.003 0 0
1 43 GLU QB 98 no 100.0 99.6 3.243 3.256 0.013 8 1 no 0.178 0 0
1 46 TYR QB 106 no 35.0 96.8 0.024 0.025 0.001 6 0 no 0.046 0 0
1 48 LYS QE 88 no 85.0 98.7 0.624 0.633 0.008 10 3 no 0.235 0 0
1 50 LEU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QD 120 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 51 ARG QB 82 no 100.0 99.6 2.815 2.828 0.012 11 1 no 0.187 0 0
1 51 ARG QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ILE QG 125 no 20.0 95.5 0.032 0.034 0.002 2 0 no 0.142 0 0
1 54 LEU QB 17 no 100.0 92.3 5.384 5.833 0.450 24 9 no 0.441 0 0
1 54 LEU QD 16 no 100.0 100.0 5.886 5.888 0.002 24 8 no 0.092 0 0
1 56 GLN QB 94 no 100.0 98.9 3.021 3.055 0.034 9 0 no 0.203 0 0
1 56 GLN QG 36 no 100.0 99.6 4.811 4.829 0.018 19 3 no 0.132 0 0
1 57 LEU QB 15 yes 100.0 55.8 1.572 2.819 1.247 24 8 yes 1.106 5 21
1 57 LEU QD 10 no 100.0 90.1 5.225 5.800 0.576 26 9 yes 1.063 1 7
1 58 VAL QG 29 no 100.0 99.9 12.820 12.828 0.008 21 10 no 0.126 0 0
1 59 GLN QG 69 no 100.0 99.1 3.774 3.807 0.032 13 5 no 0.283 0 0
1 62 LYS QE 103 no 100.0 99.8 3.045 3.050 0.005 7 3 no 0.086 0 0
1 63 VAL QG 23 no 100.0 99.1 4.121 4.157 0.036 22 5 no 0.362 0 0
1 64 ARG QB 72 no 65.0 78.7 0.036 0.045 0.010 12 2 no 0.226 0 0
1 64 ARG QD 64 no 55.0 41.6 5.768 13.851 8.083 14 6 yes 3.431 22 32
1 64 ARG QG 93 no 55.0 91.4 0.137 0.149 0.013 9 0 no 0.266 0 0
1 67 LEU QB 116 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 69 LYS QB 66 no 100.0 100.0 0.785 0.785 0.000 13 1 no 0.057 0 0
1 69 LYS QE 115 no 100.0 99.6 2.677 2.688 0.011 4 0 no 0.216 0 0
1 69 LYS QG 73 no 100.0 92.3 0.671 0.727 0.056 12 3 no 0.256 0 0
1 70 LEU QB 70 no 100.0 99.1 1.202 1.213 0.010 13 6 no 0.104 0 0
1 70 LEU QD 90 no 100.0 99.9 2.335 2.338 0.002 10 4 no 0.083 0 0
1 71 GLU QB 81 no 100.0 100.0 5.838 5.841 0.003 11 1 no 0.061 0 0
1 71 GLU QG 130 no 100.0 99.5 1.904 1.913 0.009 1 0 no 0.143 0 0
1 73 PHE QB 58 no 100.0 99.7 1.499 1.504 0.005 14 1 no 0.105 0 0
1 77 VAL QG 4 no 100.0 99.5 14.843 14.915 0.072 31 5 no 0.294 0 0
1 80 GLN QB 60 no 100.0 99.3 3.117 3.140 0.023 14 2 no 0.130 0 0
1 80 GLN QG 52 no 100.0 96.7 0.100 0.103 0.003 16 6 no 0.084 0 0
1 81 LEU QB 26 no 100.0 100.0 5.618 5.621 0.002 21 8 no 0.065 0 0
1 81 LEU QD 21 no 100.0 99.8 2.822 2.827 0.006 23 11 no 0.099 0 0
1 82 SER QB 74 no 100.0 100.0 3.147 3.147 0.000 12 4 no 0.022 0 0
1 83 PRO QB 104 no 100.0 100.0 0.148 0.148 0.000 7 4 no 0.000 0 0
1 84 GLY QA 28 no 100.0 98.4 1.610 1.636 0.027 21 9 no 0.170 0 0
1 85 ASP QB 14 no 100.0 99.6 2.433 2.443 0.010 24 8 no 0.232 0 0
1 87 VAL QG 13 no 100.0 100.0 10.736 10.736 0.000 24 5 no 0.000 0 0
1 90 LEU QB 62 no 100.0 98.9 1.578 1.595 0.017 14 4 no 0.146 0 0
1 90 LEU QD 5 no 100.0 100.0 7.048 7.050 0.002 31 7 no 0.092 0 0
1 91 GLY QA 19 no 100.0 100.0 2.071 2.071 0.000 23 7 no 0.059 0 0
1 94 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 96 GLY QA 34 no 15.0 85.6 0.104 0.122 0.018 19 1 no 0.231 0 0
1 98 ILE QG 31 no 100.0 99.3 0.988 0.995 0.007 20 5 no 0.123 0 0
1 99 PHE QB 97 no 100.0 0.0 0.000 0.002 0.002 8 1 no 0.086 0 0
1 100 ASP QB 11 no 100.0 99.2 3.782 3.815 0.032 25 10 no 0.139 0 0
1 101 LEU QB 6 no 100.0 99.8 6.278 6.293 0.014 31 15 no 0.093 0 0
1 101 LEU QD 1 no 100.0 99.9 1.475 1.476 0.001 48 25 no 0.152 0 0
1 102 LYS QB 49 no 100.0 100.0 5.021 5.022 0.001 16 3 no 0.065 0 0
1 103 VAL QG 3 no 100.0 100.0 2.097 2.097 0.000 33 15 no 0.000 0 0
1 104 GLY QA 33 no 100.0 99.2 2.928 2.952 0.024 20 7 no 0.147 0 0
1 107 LYS QB 24 no 100.0 99.7 4.643 4.657 0.014 22 9 no 0.116 0 0
1 107 LYS QE 92 no 70.0 99.8 0.464 0.465 0.001 10 6 no 0.064 0 0
1 108 HIS QB 30 no 100.0 99.8 3.880 3.888 0.008 20 3 no 0.110 0 0
1 110 LEU QD 2 no 100.0 99.3 0.697 0.701 0.005 37 20 no 0.152 0 0
1 111 GLN QB 96 no 100.0 99.6 3.019 3.033 0.013 8 0 no 0.161 0 0
1 114 GLU QB 43 no 100.0 99.9 3.207 3.210 0.003 17 0 no 0.166 0 0
1 114 GLU QG 65 no 100.0 90.9 0.132 0.145 0.013 13 0 no 0.125 0 0
1 116 ARG QB 114 no 100.0 100.0 0.418 0.418 0.000 4 0 no 0.012 0 0
1 117 VAL QG 47 no 100.0 99.8 2.617 2.623 0.006 17 6 no 0.122 0 0
1 118 LEU QB 48 no 100.0 99.8 1.277 1.280 0.003 17 9 no 0.094 0 0
1 118 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 120 GLY QA 51 no 100.0 99.3 3.308 3.331 0.023 16 5 no 0.169 0 0
1 121 SER QB 42 no 100.0 98.9 2.146 2.170 0.024 18 6 no 0.192 0 0
1 122 LYS QB 89 no 100.0 100.0 1.362 1.362 0.000 10 4 no 0.005 0 0
1 122 LYS QE 100 no 100.0 99.9 0.507 0.508 0.001 8 5 no 0.040 0 0
1 122 LYS QG 87 no 100.0 99.6 3.399 3.414 0.015 10 2 no 0.133 0 0
1 123 MET QB 35 no 100.0 99.4 2.647 2.664 0.017 19 3 no 0.170 0 0
1 123 MET QG 57 no 35.0 91.6 0.145 0.158 0.013 15 6 no 0.197 0 0
1 127 ARG QB 86 no 5.0 100.0 0.008 0.008 0.000 11 6 no 0.000 0 0
1 127 ARG QD 110 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 127 ARG QG 111 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.049 0 0
1 128 VAL QG 59 no 100.0 99.9 5.717 5.724 0.007 14 2 no 0.099 0 0
1 129 VAL QG 44 no 100.0 100.0 2.613 2.613 0.000 17 3 no 0.000 0 0
1 131 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 133 PRO QB 123 no 0.0 0.0 0.000 0.009 0.009 2 0 no 0.153 0 0
1 137 PRO QB 129 no 80.0 99.7 0.282 0.282 0.001 1 0 no 0.053 0 0
1 139 PRO QB 122 no 20.0 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0
1 140 VAL QG 71 no 70.0 99.8 1.573 1.577 0.003 13 8 no 0.146 0 0
1 141 PRO QB 128 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 142 ILE QG 101 no 100.0 99.6 3.214 3.226 0.012 7 0 no 0.353 0 0
1 146 PRO QB 119 no 100.0 100.0 2.161 2.162 0.001 3 0 no 0.082 0 0
1 147 LYS QB 112 no 80.0 99.9 1.369 1.370 0.001 5 3 no 0.083 0 0
1 147 LYS QD 113 no 95.0 99.9 1.146 1.147 0.001 4 0 no 0.094 0 0
1 147 LYS QG 121 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.120 0 0
1 148 VAL QG 108 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.067 0 0
1 149 LEU QD 85 no 90.0 99.7 0.915 0.918 0.003 11 5 no 0.149 0 0
1 150 GLU QB 99 no 100.0 99.8 2.161 2.165 0.004 8 4 no 0.128 0 0
1 150 GLU QG 118 no 35.0 99.6 0.506 0.508 0.002 4 4 no 0.149 0 0
stop_
save_
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