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 |
|
|
467609 |
2kyr   |
16979 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kyr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 125
_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 1.141
_Stereo_assign_list.Total_e_high_states 347.764
_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 MET QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 MET QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 SER QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LYS QE 86 no 100.0 0.0 0.000 0.012 0.012 14 4 no 0.227 0 0
1 6 LYS QG 36 no 100.0 99.0 2.214 2.236 0.022 26 7 no 0.223 0 0
1 7 LYS QB 61 no 100.0 99.5 3.417 3.433 0.016 20 6 no 0.291 0 0
1 7 LYS QD 63 no 100.0 99.9 7.079 7.088 0.010 20 7 no 0.171 0 0
1 7 LYS QE 28 no 100.0 99.7 1.058 1.062 0.004 28 18 no 0.149 0 0
1 7 LYS QG 37 no 100.0 99.9 1.033 1.034 0.001 26 11 no 0.079 0 0
1 8 LEU QB 10 no 100.0 99.8 3.392 3.398 0.005 41 10 no 0.155 0 0
1 8 LEU QD 1 no 100.0 99.8 23.211 23.268 0.057 79 24 no 0.236 0 0
1 9 ILE QG 12 no 100.0 100.0 1.217 1.217 0.000 36 10 no 0.030 0 0
1 11 LEU QD 5 no 100.0 99.9 9.930 9.945 0.015 55 25 no 0.143 0 0
1 12 CYS QB 17 no 100.0 100.0 1.128 1.128 0.000 32 3 no 0.000 0 0
1 14 CYS QB 87 no 70.0 98.5 0.025 0.025 0.000 14 8 no 0.062 0 0
1 15 PRO QB 117 no 100.0 99.9 1.914 1.916 0.002 5 3 no 0.144 0 0
1 15 PRO QD 60 no 100.0 96.1 0.482 0.501 0.020 20 6 no 0.219 0 0
1 15 PRO QG 115 no 100.0 98.8 0.298 0.301 0.004 5 1 no 0.189 0 0
1 16 MET QB 125 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 18 LEU QB 98 no 100.0 100.0 1.517 1.517 0.000 12 4 no 0.052 0 0
1 18 LEU QD 8 no 100.0 99.9 5.001 5.007 0.006 45 15 no 0.148 0 0
1 20 HIS QB 56 no 100.0 99.1 1.790 1.807 0.017 21 8 no 0.178 0 0
1 23 MET QB 50 no 100.0 100.0 1.322 1.322 0.000 22 4 no 0.000 0 0
1 23 MET QG 100 no 45.0 96.2 0.007 0.008 0.000 11 0 no 0.045 0 0
1 26 GLN QE 119 no 50.0 99.8 0.153 0.153 0.000 4 0 no 0.073 0 0
1 26 GLN QG 89 no 95.0 99.0 0.322 0.326 0.003 13 0 no 0.213 0 0
1 28 LEU QB 15 no 100.0 100.0 1.263 1.264 0.000 33 8 no 0.035 0 0
1 28 LEU QD 4 no 100.0 100.0 36.629 36.648 0.018 58 13 no 0.147 0 0
1 30 GLU QB 97 no 100.0 100.0 0.075 0.075 0.000 12 3 no 0.000 0 0
1 30 GLU QG 102 no 100.0 99.0 0.712 0.719 0.007 11 3 no 0.152 0 0
1 33 VAL QG 20 no 100.0 99.9 19.852 19.868 0.016 31 7 no 0.166 0 0
1 34 GLU QB 105 no 100.0 100.0 0.019 0.019 0.000 10 2 no 0.000 0 0
1 34 GLU QG 84 no 100.0 97.3 2.245 2.307 0.062 15 5 no 0.294 0 0
1 36 GLY QA 104 no 100.0 99.7 0.553 0.555 0.002 10 0 no 0.133 0 0
1 37 TYR QB 41 no 100.0 98.9 2.089 2.113 0.024 25 9 no 0.291 0 0
1 38 GLU QB 45 no 100.0 99.6 3.580 3.593 0.013 24 15 no 0.145 0 0
1 38 GLU QG 48 no 100.0 98.8 0.540 0.547 0.007 23 13 no 0.162 0 0
1 39 VAL QG 7 no 100.0 99.9 18.362 18.385 0.023 50 12 no 0.181 0 0
1 40 LYS QB 18 no 100.0 99.4 4.278 4.302 0.024 32 16 no 0.227 0 0
1 40 LYS QD 74 no 100.0 98.7 0.956 0.968 0.013 17 10 no 0.185 0 0
1 40 LYS QE 19 no 100.0 99.2 4.253 4.286 0.033 32 21 no 0.268 0 0
1 40 LYS QG 42 no 100.0 97.5 1.189 1.219 0.030 25 14 no 0.223 0 0
1 41 ILE QG 34 no 100.0 99.8 3.858 3.865 0.007 26 3 no 0.104 0 0
1 42 GLU QB 25 no 100.0 99.9 5.626 5.632 0.006 29 10 no 0.127 0 0
1 42 GLU QG 9 no 100.0 100.0 2.960 2.961 0.001 42 11 no 0.107 0 0
1 44 GLN QB 44 no 95.0 99.7 0.116 0.116 0.000 24 9 no 0.058 0 0
1 44 GLN QE 21 no 100.0 98.9 1.357 1.372 0.016 31 14 no 0.220 0 0
1 44 GLN QG 14 no 100.0 99.8 1.410 1.413 0.002 35 12 no 0.113 0 0
1 45 GLY QA 70 no 100.0 100.0 1.204 1.204 0.000 18 4 no 0.000 0 0
1 47 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 48 GLY QA 93 no 100.0 100.0 0.366 0.366 0.000 13 5 no 0.038 0 0
1 49 ILE QG 33 no 100.0 99.7 3.628 3.639 0.011 27 13 no 0.226 0 0
1 50 GLN QE 112 no 100.0 100.0 0.517 0.517 0.000 7 2 no 0.000 0 0
1 50 GLN QG 92 no 100.0 99.9 1.442 1.443 0.002 13 2 no 0.094 0 0
1 51 ASN QB 51 no 100.0 99.2 4.047 4.080 0.032 22 8 no 0.223 0 0
1 51 ASN QD 53 no 100.0 100.0 1.133 1.133 0.000 22 10 no 0.004 0 0
1 52 ARG QG 88 no 75.0 92.6 0.156 0.169 0.013 13 0 no 0.278 0 0
1 53 LEU QB 27 no 100.0 99.9 3.778 3.780 0.002 28 13 no 0.096 0 0
1 53 LEU QD 2 no 100.0 99.9 15.856 15.870 0.013 73 33 no 0.208 0 0
1 56 GLN QB 49 no 100.0 100.0 0.597 0.597 0.000 22 3 no 0.000 0 0
1 56 GLN QE 111 no 100.0 99.5 1.428 1.435 0.007 8 5 no 0.151 0 0
1 57 ASP QB 16 no 100.0 100.0 1.641 1.642 0.001 33 11 no 0.095 0 0
1 58 ILE QG 23 no 80.0 72.1 0.008 0.011 0.003 29 8 no 0.134 0 0
1 60 GLU QB 109 no 100.0 99.9 0.640 0.640 0.000 8 0 no 0.063 0 0
1 60 GLU QG 96 no 100.0 99.6 2.122 2.132 0.009 12 2 no 0.145 0 0
1 63 ILE QG 47 no 100.0 99.3 1.510 1.519 0.010 23 3 no 0.111 0 0
1 64 ILE QG 30 no 100.0 98.5 0.284 0.288 0.004 27 7 no 0.119 0 0
1 65 ILE QG 13 no 100.0 100.0 3.905 3.906 0.002 35 7 no 0.111 0 0
1 66 HIS QB 32 no 100.0 100.0 3.472 3.472 0.000 27 12 no 0.073 0 0
1 67 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.015 0 0
1 68 VAL QG 11 no 100.0 99.8 21.979 22.030 0.051 40 13 no 0.235 0 0
1 70 VAL QG 31 no 100.0 100.0 7.622 7.622 0.000 27 9 no 0.037 0 0
1 72 PRO QB 73 no 100.0 99.3 2.221 2.237 0.016 17 10 no 0.220 0 0
1 72 PRO QD 67 no 100.0 99.3 1.594 1.606 0.011 19 8 no 0.157 0 0
1 72 PRO QG 72 no 70.0 98.5 0.070 0.071 0.001 17 9 no 0.082 0 0
1 73 GLU QB 110 no 100.0 99.4 0.152 0.153 0.001 8 2 no 0.072 0 0
1 73 GLU QG 114 no 100.0 100.0 0.000 0.000 0.000 5 1 no 0.007 0 0
1 74 ASP QB 99 no 70.0 99.7 0.166 0.167 0.000 12 7 no 0.089 0 0
1 75 ASN QB 75 no 100.0 99.1 1.947 1.966 0.018 17 12 no 0.157 0 0
1 75 ASN QD 116 no 100.0 99.9 0.448 0.449 0.000 5 3 no 0.092 0 0
1 77 ARG QB 65 no 100.0 100.0 0.082 0.082 0.000 19 2 no 0.007 0 0
1 77 ARG QD 62 no 75.0 99.4 0.592 0.596 0.003 20 7 no 0.108 0 0
1 77 ARG QG 101 no 70.0 88.4 0.164 0.186 0.022 11 3 no 0.227 0 0
1 78 PHE QB 77 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.025 0 0
1 79 GLU QB 79 no 100.0 100.0 0.507 0.507 0.000 15 0 no 0.000 0 0
1 81 ARG QB 55 no 100.0 98.6 0.380 0.386 0.006 21 6 no 0.166 0 0
1 81 ARG QD 76 no 100.0 99.9 0.603 0.603 0.001 16 4 no 0.072 0 0
1 81 ARG QG 80 no 100.0 99.7 1.214 1.217 0.004 15 1 no 0.137 0 0
1 82 ASP QB 108 no 100.0 98.6 0.018 0.018 0.000 8 0 no 0.067 0 0
1 83 VAL QG 3 no 100.0 99.9 20.110 20.120 0.010 69 20 no 0.210 0 0
1 84 TYR QB 35 no 100.0 100.0 2.542 2.542 0.000 26 4 no 0.000 0 0
1 85 GLU QB 107 no 70.0 100.0 0.014 0.014 0.000 9 4 no 0.000 0 0
1 85 GLU QG 78 no 100.0 0.0 0.000 0.005 0.005 16 8 no 0.110 0 0
1 86 ILE QG 39 no 100.0 100.0 0.365 0.365 0.000 25 3 no 0.017 0 0
1 88 LEU QB 103 no 100.0 100.0 0.610 0.610 0.000 11 4 no 0.000 0 0
1 88 LEU QD 6 no 100.0 99.6 17.844 17.912 0.068 53 20 no 0.235 0 0
1 89 GLN QB 64 no 100.0 99.8 1.763 1.766 0.004 19 2 no 0.102 0 0
1 89 GLN QG 83 no 100.0 99.8 0.840 0.841 0.002 15 4 no 0.118 0 0
1 90 ASP QB 38 no 100.0 98.7 2.650 2.684 0.034 25 3 no 0.226 0 0
1 92 ILE QG 22 no 100.0 99.4 1.570 1.579 0.009 29 4 no 0.137 0 0
1 93 LYS QB 90 no 100.0 100.0 0.720 0.720 0.000 13 1 no 0.000 0 0
1 93 LYS QG 43 no 100.0 99.2 2.385 2.405 0.020 24 7 no 0.189 0 0
1 94 ASN QB 24 no 100.0 99.6 5.019 5.038 0.019 29 9 no 0.242 0 0
1 94 ASN QD 52 no 100.0 95.4 0.402 0.421 0.019 22 10 no 0.199 0 0
1 97 GLY QA 26 no 100.0 99.9 2.495 2.498 0.003 28 11 no 0.107 0 0
1 98 ILE QG 57 no 100.0 97.6 1.261 1.293 0.032 21 10 no 0.226 0 0
1 99 ILE QG 29 no 100.0 97.2 0.900 0.926 0.026 27 6 no 0.183 0 0
1 100 LYS QG 40 no 100.0 99.3 3.465 3.491 0.026 25 9 no 0.251 0 0
1 101 GLU QB 69 no 100.0 99.0 2.453 2.478 0.025 18 4 no 0.251 0 0
1 101 GLU QG 82 no 100.0 100.0 0.755 0.755 0.000 15 4 no 0.000 0 0
1 102 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 103 GLU QB 58 no 100.0 99.9 0.629 0.630 0.000 20 0 no 0.071 0 0
1 103 GLU QG 46 no 100.0 94.2 0.865 0.919 0.054 23 0 no 0.265 0 0
1 104 GLU QB 81 no 100.0 99.7 1.409 1.413 0.005 15 2 no 0.192 0 0
1 104 GLU QG 68 no 100.0 100.0 2.130 2.130 0.000 18 3 no 0.077 0 0
1 105 MET QB 54 no 100.0 99.9 3.957 3.962 0.005 21 2 no 0.105 0 0
1 105 MET QG 95 no 100.0 100.0 0.914 0.914 0.000 12 1 no 0.003 0 0
1 106 ILE QG 71 no 100.0 99.3 1.076 1.083 0.007 17 4 no 0.199 0 0
1 109 GLU QB 91 no 100.0 99.4 0.344 0.346 0.002 13 2 no 0.103 0 0
1 109 GLU QG 66 no 35.0 50.6 0.010 0.019 0.009 19 4 no 0.145 0 0
1 110 GLN QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 GLN QE 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 GLN QG 94 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 111 GLN QB 106 no 100.0 98.8 1.198 1.213 0.015 9 1 no 0.275 0 0
1 111 GLN QE 120 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.059 0 0
stop_
save_
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