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 |
|
|
635237 |
6f9a   |
34219 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6f9a
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 156
_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 0.654
_Stereo_assign_list.Total_e_high_states 432.083
_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 5 SER QB 115 no 100.0 98.4 0.419 0.426 0.007 7 0 no 0.079 0 0
1 7 LYS QG 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 10 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 10 LEU QD 73 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.070 0 0
1 11 LEU QB 27 no 100.0 100.0 1.882 1.883 0.000 19 4 no 0.050 0 0
1 11 LEU QD 36 no 100.0 0.0 0.000 0.010 0.010 18 8 no 0.112 0 0
1 13 LYS QB 130 no 100.0 99.7 1.246 1.250 0.004 6 0 no 0.081 0 0
1 13 LYS QG 110 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.065 0 0
1 15 LEU QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QD 20 no 5.0 0.0 0.000 0.006 0.006 22 8 no 0.083 0 0
1 16 ASN QB 129 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 GLN QB 46 no 100.0 99.9 1.952 1.953 0.001 16 5 no 0.062 0 0
1 17 GLN QG 10 no 100.0 99.2 0.848 0.855 0.007 27 11 no 0.076 0 0
1 19 VAL QG 11 no 100.0 0.0 0.000 0.014 0.014 26 4 no 0.100 0 0
1 20 LYS QB 114 no 100.0 99.8 2.209 2.213 0.004 7 0 no 0.055 0 0
1 20 LYS QD 88 no 100.0 99.8 2.479 2.485 0.006 10 0 no 0.068 0 0
1 20 LYS QG 68 no 100.0 99.9 4.549 4.554 0.005 13 0 no 0.068 0 0
1 22 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 23 PHE QB 55 no 100.0 99.9 1.453 1.455 0.002 15 2 no 0.072 0 0
1 24 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 26 LEU QB 69 no 100.0 99.7 0.937 0.940 0.003 13 2 no 0.066 0 0
1 26 LEU QD 31 no 85.0 0.0 0.000 0.008 0.008 18 2 no 0.095 0 0
1 27 ASN QB 81 no 100.0 99.7 1.115 1.119 0.004 11 1 no 0.069 0 0
1 29 ARG QB 87 no 100.0 99.9 3.575 3.578 0.003 10 0 no 0.079 0 0
1 30 CYS QB 102 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 31 ILE QG 39 no 100.0 99.7 1.252 1.256 0.003 17 2 no 0.061 0 0
1 32 PHE QB 63 no 100.0 99.8 3.056 3.062 0.006 14 2 no 0.071 0 0
1 33 TYR QB 38 no 100.0 99.9 2.537 2.539 0.003 17 2 no 0.067 0 0
1 34 GLN QB 48 no 100.0 98.9 0.736 0.744 0.008 16 6 no 0.088 0 0
1 34 GLN QG 45 no 100.0 99.5 2.711 2.724 0.013 16 5 no 0.087 0 0
1 36 GLY QA 117 no 100.0 100.0 0.623 0.623 0.000 7 1 no 0.041 0 0
1 37 PHE QB 146 no 100.0 100.0 1.605 1.605 0.000 3 1 no 0.053 0 0
1 38 TRP QB 53 no 100.0 99.9 1.427 1.428 0.002 15 0 no 0.070 0 0
1 39 ILE QG 65 no 100.0 99.5 0.560 0.563 0.003 14 7 no 0.060 0 0
1 40 TYR QB 32 no 100.0 99.9 4.604 4.608 0.005 18 4 no 0.082 0 0
1 41 GLU QB 30 no 100.0 99.9 4.060 4.066 0.006 18 1 no 0.088 0 0
1 41 GLU QG 106 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.080 0 0
1 42 TYR QB 26 no 100.0 100.0 1.741 1.741 0.000 19 2 no 0.062 0 0
1 43 CYS QB 105 no 100.0 0.0 0.000 0.005 0.005 8 2 no 0.076 0 0
1 44 PRO QB 120 no 100.0 99.5 0.655 0.659 0.003 7 2 no 0.064 0 0
1 44 PRO QD 86 no 100.0 99.7 0.994 0.997 0.003 10 0 no 0.062 0 0
1 45 GLY QA 144 no 100.0 100.0 0.144 0.144 0.000 4 1 no 0.000 0 0
1 46 ILE QG 107 no 100.0 99.8 1.341 1.343 0.002 8 3 no 0.064 0 0
1 47 GLU QB 98 no 100.0 99.9 1.649 1.650 0.001 9 2 no 0.073 0 0
1 48 PHE QB 8 no 100.0 99.7 1.421 1.425 0.004 28 8 no 0.093 0 0
1 49 VAL QG 7 no 100.0 99.9 22.817 22.834 0.017 28 3 no 0.112 0 0
1 50 GLN QB 143 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.069 0 0
1 52 HIS QB 133 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 53 GLY QA 113 no 100.0 100.0 3.421 3.423 0.001 7 0 no 0.072 0 0
1 54 ARG QB 72 no 100.0 99.4 1.661 1.671 0.010 12 2 no 0.107 0 0
1 54 ARG QG 127 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0
1 55 VAL QG 62 no 100.0 0.0 0.000 0.007 0.007 14 2 no 0.088 0 0
1 56 ASN QB 19 no 100.0 99.8 4.335 4.341 0.007 23 4 no 0.076 0 0
1 58 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.027 0 0
1 60 GLY QA 101 no 100.0 99.9 0.092 0.092 0.000 8 0 no 0.049 0 0
1 61 GLU QB 156 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 61 GLU QG 142 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 63 VAL QG 131 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.098 0 0
1 69 LEU QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0
1 69 LEU QD 64 no 0.0 0.0 0.000 0.007 0.007 14 4 no 0.087 0 0
1 70 VAL QG 71 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.105 0 0
1 73 LEU QB 50 no 100.0 0.0 0.000 0.001 0.001 16 10 no 0.053 0 0
1 73 LEU QD 34 no 95.0 0.0 0.000 0.010 0.010 18 6 no 0.105 0 0
1 74 GLY QA 12 no 100.0 99.9 6.206 6.211 0.006 25 9 no 0.078 0 0
1 75 LYS QB 58 no 100.0 99.7 1.349 1.352 0.003 15 6 no 0.072 0 0
1 75 LYS QG 104 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.074 0 0
1 76 PRO QD 43 no 100.0 99.7 1.997 2.002 0.005 16 3 no 0.079 0 0
1 76 PRO QG 60 no 100.0 99.7 2.158 2.165 0.007 14 1 no 0.069 0 0
1 77 LYS QB 57 no 100.0 99.9 2.514 2.517 0.003 15 4 no 0.062 0 0
1 77 LYS QD 126 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.065 0 0
1 77 LYS QG 70 no 100.0 99.9 4.101 4.105 0.005 13 5 no 0.075 0 0
1 79 ASN QB 17 no 100.0 99.9 6.302 6.310 0.008 24 9 no 0.082 0 0
1 80 VAL QG 9 no 100.0 99.9 11.045 11.055 0.009 27 5 no 0.100 0 0
1 81 GLU QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLU QG 119 no 100.0 98.7 0.677 0.686 0.009 7 2 no 0.083 0 0
1 82 GLU QB 37 no 100.0 99.9 2.126 2.127 0.001 18 9 no 0.063 0 0
1 82 GLU QG 96 no 0.0 0.0 0.000 0.001 0.001 10 8 no 0.065 0 0
1 83 ARG QD 100 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.079 0 0
1 84 GLU QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 84 GLU QG 150 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.091 0 0
1 85 PHE QB 22 no 100.0 99.9 3.629 3.633 0.004 21 8 no 0.080 0 0
1 86 GLU QB 76 no 0.0 0.0 0.000 0.001 0.001 12 8 no 0.058 0 0
1 87 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 87 LEU QD 94 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.102 0 0
1 88 LEU QB 47 no 100.0 99.8 1.399 1.403 0.003 16 6 no 0.068 0 0
1 88 LEU QD 51 no 0.0 0.0 0.000 0.010 0.010 16 12 no 0.104 0 0
1 89 TYR QB 80 no 100.0 99.9 0.788 0.789 0.001 11 0 no 0.058 0 0
1 90 ASP QB 125 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 GLY QA 14 no 100.0 99.7 3.057 3.067 0.010 24 2 no 0.080 0 0
1 94 TYR QB 49 no 100.0 99.9 3.145 3.147 0.002 16 8 no 0.075 0 0
1 95 TYR QB 132 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 96 ILE QG 79 no 100.0 99.9 6.252 6.260 0.008 11 0 no 0.074 0 0
1 97 SER QB 6 no 100.0 99.9 5.039 5.043 0.004 32 10 no 0.075 0 0
1 99 ILE QG 42 no 100.0 99.8 3.452 3.459 0.007 16 3 no 0.072 0 0
1 100 ILE QG 56 no 100.0 99.9 4.753 4.759 0.006 15 4 no 0.084 0 0
1 101 GLY QA 16 no 100.0 99.8 4.333 4.341 0.008 24 7 no 0.073 0 0
1 102 SER QB 74 no 100.0 0.0 0.000 0.004 0.004 12 6 no 0.067 0 0
1 103 GLY QA 90 no 100.0 100.0 5.381 5.384 0.002 10 1 no 0.069 0 0
1 104 ASP QB 97 no 100.0 99.2 0.663 0.668 0.005 9 1 no 0.080 0 0
1 105 ILE QG 78 no 100.0 99.7 2.205 2.211 0.006 11 0 no 0.076 0 0
1 106 CYS QB 141 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.077 0 0
1 108 VAL QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 GLY QA 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 114 MET QB 84 no 100.0 99.9 2.985 2.988 0.003 11 6 no 0.063 0 0
1 114 MET QG 18 no 100.0 99.9 7.276 7.285 0.009 23 3 no 0.081 0 0
1 115 VAL QG 1 no 100.0 100.0 73.924 73.944 0.020 59 18 no 0.125 0 0
1 116 GLU QB 103 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.074 0 0
1 116 GLU QG 83 no 100.0 99.9 3.430 3.433 0.003 11 3 no 0.060 0 0
1 117 ILE QG 25 no 100.0 99.6 3.900 3.915 0.015 19 2 no 0.082 0 0
1 118 GLN QB 44 no 100.0 99.9 5.562 5.567 0.005 16 5 no 0.080 0 0
1 118 GLN QG 124 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 119 TYR QB 24 no 100.0 99.9 6.119 6.123 0.004 20 0 no 0.084 0 0
1 120 VAL QG 3 no 100.0 100.0 59.890 59.909 0.019 44 17 no 0.108 0 0
1 121 CYS QB 66 no 100.0 0.0 0.000 0.002 0.002 14 8 no 0.061 0 0
1 122 GLY QA 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 GLY QA 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 125 ASN QB 116 no 100.0 99.7 0.996 0.999 0.003 7 1 no 0.068 0 0
1 127 GLY QA 112 no 100.0 0.0 0.000 0.002 0.002 8 8 no 0.058 0 0
1 128 PRO QB 145 no 100.0 99.9 1.905 1.907 0.002 3 0 no 0.069 0 0
1 128 PRO QD 109 no 100.0 99.8 0.554 0.555 0.001 8 4 no 0.068 0 0
1 128 PRO QG 93 no 100.0 99.7 1.322 1.327 0.004 10 4 no 0.081 0 0
1 132 GLN QB 41 no 100.0 99.8 2.183 2.189 0.005 17 6 no 0.074 0 0
1 132 GLN QG 15 no 100.0 99.9 5.345 5.352 0.007 24 6 no 0.097 0 0
1 133 TRP QB 138 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.065 0 0
1 134 VAL QG 2 no 100.0 99.9 31.274 31.311 0.037 46 7 no 0.090 0 0
1 135 ARG QD 89 no 100.0 99.8 1.926 1.930 0.004 10 1 no 0.085 0 0
1 135 ARG QG 123 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.044 0 0
1 136 GLU QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 GLU QG 77 no 100.0 99.5 1.096 1.102 0.006 11 0 no 0.066 0 0
1 138 LYS QB 122 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.080 0 0
1 138 LYS QG 52 no 100.0 99.8 2.842 2.846 0.005 15 0 no 0.069 0 0
1 139 ILE QG 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 141 VAL QG 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 143 GLU QB 29 no 100.0 99.9 8.144 8.148 0.004 18 0 no 0.071 0 0
1 145 GLN QB 13 no 100.0 99.9 2.935 2.938 0.003 25 11 no 0.065 0 0
1 145 GLN QG 21 no 100.0 99.8 1.929 1.933 0.004 22 9 no 0.066 0 0
1 146 VAL QG 28 no 100.0 0.0 0.000 0.002 0.002 18 0 no 0.090 0 0
1 148 ILE QG 67 no 100.0 99.8 0.748 0.750 0.002 13 0 no 0.080 0 0
1 149 PRO QB 59 no 100.0 99.7 2.185 2.190 0.006 14 1 no 0.085 0 0
1 149 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.040 0 0
1 149 PRO QG 118 no 100.0 99.9 4.457 4.461 0.004 7 2 no 0.069 0 0
1 150 GLU QG 61 no 100.0 0.0 0.000 0.004 0.004 14 2 no 0.073 0 0
1 151 LEU QB 23 no 100.0 99.9 2.087 2.090 0.003 21 9 no 0.084 0 0
1 151 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.021 0 0
1 152 CYS QB 135 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.068 0 0
1 153 ASN QB 121 no 95.0 0.0 0.000 0.004 0.004 6 0 no 0.066 0 0
1 154 LEU QB 82 no 100.0 100.0 0.308 0.308 0.000 11 2 no 0.000 0 0
1 154 LEU QD 5 no 100.0 99.9 22.232 22.256 0.023 32 9 no 0.112 0 0
1 155 GLU QB 108 no 0.0 0.0 0.000 0.002 0.002 8 4 no 0.070 0 0
1 156 LEU QB 54 no 100.0 99.6 1.434 1.440 0.006 15 2 no 0.072 0 0
1 156 LEU QD 4 no 95.0 0.0 0.000 0.014 0.014 34 12 no 0.112 0 0
1 157 LEU QB 40 no 100.0 99.9 3.761 3.763 0.002 17 6 no 0.065 0 0
1 157 LEU QD 35 no 95.0 0.0 0.000 0.011 0.011 18 8 no 0.123 0 0
1 159 LYS QB 99 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.077 0 0
1 159 LYS QG 134 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.062 0 0
1 160 ASN QB 91 no 0.0 0.0 0.000 0.006 0.006 10 2 no 0.080 0 0
stop_
save_
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