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 |
|
|
619636 |
5kqc   |
30131 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5kqc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 150
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.7
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 1.646
_Stereo_assign_list.Total_e_high_states 325.626
_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 TRP QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ARG QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ARG QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 12 ARG QD 146 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.069 0 0
1 13 ILE QG 65 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.044 0 0
1 15 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.049 0 0
1 15 GLU QG 145 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 17 PHE QB 71 no 100.0 99.9 4.037 4.040 0.003 11 2 no 0.074 0 0
1 18 GLY QA 144 no 46.7 100.0 0.135 0.135 0.000 2 0 no 0.000 0 0
1 19 LYS QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 20 TYR QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLN QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LYS QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 28 LYS QG 105 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.061 0 0
1 30 TYR QB 124 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 31 GLY QA 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ILE QG 60 no 100.0 100.0 1.276 1.276 0.000 13 5 no 0.016 0 0
1 33 ASP QB 34 no 100.0 99.9 2.526 2.528 0.002 17 5 no 0.086 0 0
1 34 PHE QB 17 no 100.0 99.9 1.792 1.794 0.001 21 8 no 0.135 0 0
1 36 LEU QB 69 no 100.0 96.3 2.101 2.181 0.080 12 4 no 0.451 0 0
1 36 LEU QD 8 no 100.0 0.0 0.000 0.001 0.001 24 12 no 0.074 0 0
1 37 PRO QB 112 no 100.0 100.0 1.248 1.248 0.000 5 0 no 0.023 0 0
1 37 PRO QD 110 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.032 0 0
1 38 LYS QB 78 no 100.0 100.0 3.521 3.522 0.000 10 3 no 0.062 0 0
1 38 LYS QG 72 no 100.0 100.0 3.446 3.447 0.001 11 3 no 0.069 0 0
1 39 GLY QA 47 no 100.0 100.0 6.653 6.655 0.002 15 9 no 0.069 0 0
1 41 PRO QB 33 no 100.0 100.0 3.503 3.505 0.001 17 5 no 0.054 0 0
1 41 PRO QD 74 no 100.0 100.0 3.904 3.905 0.001 11 5 no 0.039 0 0
1 41 PRO QG 53 no 100.0 99.3 1.695 1.706 0.011 14 3 no 0.119 0 0
1 42 ILE QG 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 43 LYS QB 30 no 100.0 99.9 4.793 4.798 0.005 18 8 no 0.105 0 0
1 43 LYS QD 106 no 100.0 99.6 0.689 0.692 0.003 6 3 no 0.091 0 0
1 43 LYS QE 62 no 100.0 100.0 2.230 2.230 0.000 13 6 no 0.040 0 0
1 43 LYS QG 83 no 100.0 100.0 1.007 1.007 0.000 9 4 no 0.048 0 0
1 45 PRO QB 24 no 100.0 100.0 6.292 6.294 0.002 19 4 no 0.059 0 0
1 45 PRO QD 57 no 100.0 99.9 3.508 3.511 0.003 13 1 no 0.128 0 0
1 45 PRO QG 12 no 100.0 100.0 6.502 6.502 0.000 22 4 no 0.011 0 0
1 47 ASN QB 46 no 100.0 99.9 1.231 1.233 0.002 15 6 no 0.070 0 0
1 47 ASN QD 109 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.097 0 0
1 48 GLY QA 52 no 100.0 100.0 3.956 3.957 0.001 14 3 no 0.051 0 0
1 50 VAL QG 2 no 100.0 100.0 29.691 29.693 0.002 29 1 no 0.070 0 0
1 52 ARG QB 16 no 100.0 100.0 1.698 1.698 0.000 21 6 no 0.042 0 0
1 52 ARG QD 80 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.049 0 0
1 52 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 53 ILE QG 40 no 100.0 82.2 5.961 7.253 1.292 15 0 yes 1.219 9 24
1 54 PHE QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 55 ASN QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QD 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LYS QD 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.041 0 0
1 63 LEU QB 7 no 100.0 99.9 2.488 2.491 0.003 24 7 no 0.080 0 0
1 63 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.016 0 0
1 64 GLN QB 26 no 100.0 100.0 3.325 3.326 0.001 18 2 no 0.050 0 0
1 64 GLN QE 108 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.010 0 0
1 64 GLN QG 48 no 100.0 99.9 1.701 1.702 0.001 14 0 no 0.067 0 0
1 65 ILE QG 20 no 100.0 99.9 0.733 0.734 0.000 20 3 no 0.035 0 0
1 67 GLU QB 70 no 100.0 100.0 2.490 2.490 0.000 11 0 no 0.023 0 0
1 67 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 69 ASN QB 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 71 GLU QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 72 TYR QB 92 no 100.0 99.8 1.191 1.193 0.002 7 0 no 0.086 0 0
1 73 HIS QB 45 no 100.0 99.9 3.377 3.379 0.002 15 5 no 0.068 0 0
1 74 GLN QB 64 no 100.0 100.0 2.994 2.994 0.000 12 0 no 0.016 0 0
1 74 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.032 0 0
1 74 GLN QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 TYR QB 14 no 100.0 100.0 3.308 3.309 0.002 22 10 no 0.080 0 0
1 77 LEU QB 29 no 100.0 100.0 3.110 3.110 0.000 18 8 no 0.030 0 0
1 77 LEU QD 77 no 100.0 0.0 0.000 0.004 0.004 10 2 no 0.091 0 0
1 78 HIS QB 111 no 100.0 100.0 2.209 2.209 0.000 5 0 no 0.004 0 0
1 79 LEU QB 58 no 100.0 100.0 2.353 2.353 0.000 13 4 no 0.015 0 0
1 79 LEU QD 22 no 100.0 0.0 0.000 0.001 0.001 20 8 no 0.053 0 0
1 80 ASP QB 79 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.095 0 0
1 81 LYS QB 68 no 100.0 99.8 4.008 4.017 0.008 12 4 no 0.116 0 0
1 82 TYR QB 37 no 100.0 100.0 3.278 3.278 0.000 16 1 no 0.030 0 0
1 83 ASN QB 6 no 100.0 100.0 3.970 3.970 0.000 24 6 no 0.033 0 0
1 83 ASN QD 51 no 100.0 100.0 1.028 1.028 0.000 14 3 no 0.041 0 0
1 84 VAL QG 13 no 100.0 100.0 20.435 20.436 0.001 22 5 no 0.067 0 0
1 85 LYS QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 LYS QG 87 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.089 0 0
1 86 VAL QG 101 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.130 0 0
1 87 GLY QA 86 no 100.0 97.5 0.793 0.814 0.021 8 0 no 0.281 0 0
1 88 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 89 ARG QB 100 no 100.0 99.9 1.023 1.023 0.001 6 0 no 0.050 0 0
1 89 ARG QD 99 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.105 0 0
1 89 ARG QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 90 VAL QG 5 no 100.0 100.0 25.507 25.511 0.004 26 6 no 0.059 0 0
1 93 GLY QA 91 no 100.0 99.9 1.967 1.969 0.002 8 6 no 0.064 0 0
1 94 ASP QB 43 no 100.0 99.3 1.910 1.924 0.014 15 3 no 0.173 0 0
1 95 ILE QG 88 no 100.0 99.8 1.003 1.005 0.002 8 2 no 0.063 0 0
1 96 ILE QG 49 no 100.0 99.9 2.315 2.317 0.002 14 1 no 0.065 0 0
1 98 TYR QB 35 no 100.0 99.9 4.969 4.974 0.005 17 7 no 0.081 0 0
1 99 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 100 GLY QA 44 no 100.0 99.8 1.643 1.647 0.003 15 4 no 0.095 0 0
1 101 ASN QB 97 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 110 HIS QB 42 no 100.0 99.9 2.242 2.244 0.002 15 3 no 0.086 0 0
1 111 LEU QB 39 no 100.0 99.9 2.995 2.996 0.002 16 6 no 0.069 0 0
1 111 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.013 0 0
1 112 HIS QB 61 no 100.0 99.9 2.920 2.924 0.004 13 6 no 0.091 0 0
1 114 GLN QB 85 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.059 0 0
1 114 GLN QE 84 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 114 GLN QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 115 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 115 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 116 MET QB 3 no 100.0 100.0 9.637 9.640 0.003 27 5 no 0.077 0 0
1 116 MET QG 10 no 100.0 100.0 6.859 6.859 0.000 22 1 no 0.024 0 0
1 117 LYS QB 82 no 100.0 100.0 1.637 1.637 0.000 9 1 no 0.051 0 0
1 117 LYS QG 23 no 100.0 99.9 1.756 1.757 0.001 19 4 no 0.061 0 0
1 118 GLY QA 38 no 100.0 99.9 2.481 2.482 0.002 16 5 no 0.073 0 0
1 119 GLY QA 56 no 100.0 99.9 0.824 0.824 0.001 13 1 no 0.047 0 0
1 120 VAL QG 21 no 100.0 0.0 0.000 0.001 0.001 20 8 no 0.047 0 0
1 121 GLY QA 81 no 100.0 100.0 1.076 1.076 0.000 9 0 no 0.012 0 0
1 122 ASN QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 TYR QB 25 no 100.0 99.9 0.770 0.771 0.001 19 6 no 0.054 0 0
1 126 GLU QB 118 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.147 0 0
1 126 GLU QG 117 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0
1 127 ASP QB 116 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.118 0 0
1 128 PRO QB 32 no 100.0 100.0 4.080 4.080 0.000 17 4 no 0.015 0 0
1 128 PRO QD 27 no 100.0 99.7 3.096 3.107 0.011 18 5 no 0.109 0 0
1 128 PRO QG 19 no 100.0 99.8 1.857 1.861 0.004 20 3 no 0.075 0 0
1 129 LYS QB 73 no 100.0 100.0 1.384 1.384 0.000 11 4 no 0.046 0 0
1 129 LYS QD 132 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.079 0 0
1 129 LYS QG 76 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.082 0 0
1 130 PRO QB 150 no 100.0 99.9 0.236 0.236 0.000 1 0 no 0.041 0 0
1 130 PRO QD 28 no 100.0 99.6 3.230 3.242 0.012 18 7 no 0.094 0 0
1 130 PRO QG 130 no 100.0 100.0 0.827 0.827 0.000 3 0 no 0.022 0 0
1 131 PHE QB 114 no 100.0 100.0 5.724 5.726 0.002 5 3 no 0.075 0 0
1 132 ILE QG 15 no 100.0 99.9 3.864 3.867 0.004 21 3 no 0.079 0 0
1 134 GLN QE 93 no 100.0 100.0 0.449 0.449 0.000 7 3 no 0.011 0 0
1 134 GLN QG 75 no 100.0 99.9 0.999 0.999 0.001 10 1 no 0.043 0 0
1 135 LEU QB 18 no 100.0 100.0 3.159 3.159 0.000 21 10 no 0.023 0 0
1 135 LEU QD 1 no 100.0 100.0 33.406 33.409 0.003 44 20 no 0.048 0 0
1 136 PRO QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 PRO QD 63 no 100.0 99.8 1.479 1.482 0.004 13 7 no 0.057 0 0
1 136 PRO QG 113 no 100.0 100.0 1.321 1.321 0.000 5 2 no 0.023 0 0
1 137 ASP QB 50 no 100.0 99.7 1.406 1.410 0.005 14 3 no 0.083 0 0
1 138 GLY QA 36 no 100.0 100.0 4.451 4.453 0.002 17 8 no 0.075 0 0
1 139 GLU QB 41 no 100.0 99.8 1.742 1.744 0.003 15 3 no 0.079 0 0
1 139 GLU QG 31 no 100.0 99.6 1.640 1.646 0.006 17 2 no 0.163 0 0
1 140 ARG QB 89 no 100.0 99.9 1.982 1.984 0.002 8 3 no 0.083 0 0
1 140 ARG QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 142 LEU QD 4 no 100.0 0.0 0.000 0.002 0.002 26 4 no 0.054 0 0
1 143 TYR QB 59 no 100.0 100.0 2.397 2.397 0.000 13 5 no 0.003 0 0
1 144 ASP QB 9 no 100.0 99.8 4.975 4.984 0.010 23 13 no 0.128 0 0
1 145 LEU QB 55 no 100.0 97.4 0.560 0.574 0.015 13 0 no 0.188 0 0
1 145 LEU QD 67 no 100.0 0.0 0.000 0.006 0.006 12 4 no 0.202 0 0
stop_
save_
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