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 |
|
|
561335 |
2m0v   |
18826 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m0v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 167
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 5.4
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 6.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 15.003
_Stereo_assign_list.Total_e_high_states 126.815
_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 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 3 ASP QB 161 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.079 0 0
1 4 PRO QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 4 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 PRO QG 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PHE QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 7 MET QB 158 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.150 0 0
1 7 MET QG 93 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.170 0 0
1 8 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.067 0 0
1 8 LEU QD 12 no 55.0 57.4 0.486 0.847 0.361 17 9 yes 1.998 2 5
1 9 ARG QB 157 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.172 0 0
1 9 ARG QH1 167 no 65.0 84.2 0.398 0.473 0.075 1 1 no 0.000 0 0
1 10 PRO QB 15 no 100.0 99.8 4.394 4.404 0.010 13 5 no 0.261 0 0
1 10 PRO QD 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ARG QD 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 12 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 12 LEU QD 21 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.167 0 0
1 15 MET QB 13 no 100.0 100.0 5.275 5.276 0.001 15 1 no 0.082 0 0
1 15 MET QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LYS QD 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 16 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 17 LYS QB 89 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.056 0 0
1 17 LYS QD 154 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.098 0 0
1 17 LYS QE 153 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.103 0 0
1 18 GLY QA 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QB 104 no 30.0 99.9 0.055 0.055 0.000 3 0 no 0.026 0 0
1 19 PRO QD 103 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 19 PRO QG 56 no 60.0 99.9 0.221 0.222 0.000 5 0 no 0.056 0 0
1 20 SER QB 151 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.084 0 0
1 22 TYR QB 47 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.070 0 0
1 23 GLY QA 164 no 100.0 0.0 0.000 0.006 0.006 2 2 no 0.116 0 0
1 24 PHE QB 5 no 100.0 99.9 2.878 2.880 0.001 21 4 no 0.089 0 0
1 25 ASN QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASN QD 20 no 100.0 99.3 0.934 0.940 0.006 10 4 no 0.208 0 0
1 26 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 26 LEU QD 18 no 30.0 100.0 0.005 0.005 0.000 11 4 no 0.000 0 0
1 27 HIS QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 SER QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ASP QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 PRO QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 33 PRO QD 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 33 PRO QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 35 GLN QB 143 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 35 GLN QE 166 yes 90.0 99.3 0.339 0.341 0.002 1 0 no 0.203 0 0
1 36 PHE QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 38 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.012 0 0
1 38 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 SER QB 102 no 60.0 34.1 0.028 0.083 0.055 3 0 no 0.733 0 2
1 40 VAL QG 3 no 95.0 92.1 0.107 0.117 0.009 23 2 no 0.288 0 0
1 41 ASP QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 PRO QB 140 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.116 0 0
1 42 PRO QD 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 SER QB 83 no 95.0 95.2 0.856 0.900 0.043 4 0 no 0.897 0 1
1 45 PRO QB 34 no 90.0 92.3 0.581 0.630 0.049 7 0 no 0.635 0 2
1 45 PRO QD 82 no 100.0 99.9 1.530 1.531 0.001 4 0 no 0.090 0 0
1 45 PRO QG 23 no 100.0 99.7 2.242 2.250 0.007 9 2 no 0.116 0 0
1 47 GLU QB 33 no 100.0 99.5 0.396 0.398 0.002 7 0 no 0.077 0 0
1 47 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 49 SER QB 61 no 100.0 99.8 0.720 0.721 0.001 5 1 no 0.082 0 0
1 51 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 51 LEU QD 2 no 75.0 87.6 0.611 0.698 0.087 24 11 no 0.836 0 2
1 52 ARG QD 50 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.146 0 0
1 52 ARG QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ARG QH1 163 no 5.0 87.2 0.006 0.007 0.001 2 2 no 0.100 0 0
1 54 GLN QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASP QB 35 no 100.0 100.0 0.003 0.003 0.000 7 2 no 0.243 0 0
1 56 ARG QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ARG QG 135 no 0.0 0.0 0.000 0.008 0.008 2 0 no 0.190 0 0
1 57 ILE QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 VAL QG 32 no 25.0 37.2 0.192 0.517 0.325 7 0 yes 1.484 3 3
1 59 GLU QB 25 no 90.0 74.7 1.029 1.377 0.349 8 0 yes 1.846 1 7
1 60 VAL QG 10 no 80.0 62.6 0.472 0.754 0.282 17 0 yes 1.056 4 7
1 61 ASN QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ASN QD 107 no 80.0 25.0 0.854 3.418 2.563 3 1 yes 1.043 1 4
1 64 CYS QB 46 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.104 0 0
1 65 MET QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLU QG 131 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.234 0 0
1 68 LYS QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LYS QD 45 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.189 0 0
1 68 LYS QG 44 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.247 0 0
1 69 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 69 GLN QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLY QA 97 no 100.0 100.0 1.940 1.941 0.001 4 1 no 0.049 0 0
1 72 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 VAL QG 6 no 100.0 100.0 7.848 7.850 0.002 20 0 no 0.132 0 0
1 74 VAL QG 8 no 100.0 100.0 19.193 19.200 0.007 19 3 no 0.125 0 0
1 75 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 77 ILE QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ARG QD 98 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.100 0 0
1 78 ARG QG 60 yes 80.0 99.2 0.373 0.375 0.003 5 1 no 0.156 0 0
1 81 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ASP QB 77 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.088 0 0
1 83 GLU QB 41 no 75.0 81.5 0.213 0.262 0.048 6 0 no 0.410 0 0
1 83 GLU QG 31 no 75.0 47.5 0.512 1.078 0.566 7 0 yes 1.078 3 18
1 85 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 85 LYS QD 101 no 95.0 83.3 0.650 0.780 0.131 3 0 yes 1.614 1 1
1 86 LEU QB 24 no 100.0 100.0 0.623 0.623 0.000 9 4 no 0.014 0 0
1 86 LEU QD 17 no 55.0 32.9 1.258 3.822 2.564 11 3 yes 3.286 10 11
1 87 LEU QB 26 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.100 0 0
1 87 LEU QD 11 yes 85.0 66.4 0.383 0.576 0.193 17 9 no 0.058 0 0
1 88 VAL QG 1 no 100.0 99.9 22.748 22.762 0.014 34 5 no 0.384 0 0
1 89 VAL QG 4 no 100.0 100.0 15.556 15.556 0.001 22 5 no 0.066 0 0
1 90 ASP QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ARG QB 30 no 95.0 99.7 0.599 0.601 0.002 7 0 no 0.137 0 0
1 91 ARG QD 76 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.123 0 0
1 91 ARG QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.074 0 0
1 92 GLU QG 59 yes 75.0 51.7 0.431 0.834 0.403 5 1 no 0.228 0 0
1 94 ASP QB 49 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.077 0 0
1 95 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 GLU QG 39 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.268 0 0
1 96 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 97 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 LYS QE 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0
1 98 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.052 0 0
1 99 LYS QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 99 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 CYS QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 101 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 101 ARG QH1 165 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.126 0 0
1 102 VAL QG 29 no 80.0 44.8 0.104 0.231 0.128 7 0 yes 1.596 1 1
1 103 ILE QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 PRO QB 162 no 100.0 96.6 0.006 0.007 0.000 2 2 no 0.261 0 0
1 104 PRO QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 105 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 106 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.058 0 0
1 106 GLN QE 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 106 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 HIS QB 106 yes 100.0 85.9 0.972 1.132 0.160 3 1 no 0.108 0 0
1 109 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 LEU QD 16 yes 95.0 99.6 0.193 0.194 0.001 11 1 no 0.063 0 0
1 110 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 111 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 PRO QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 112 PRO QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 LEU QD 7 yes 75.0 64.2 6.493 10.115 3.622 19 3 yes 2.490 14 31
1 114 PRO QB 105 yes 75.0 52.7 1.160 2.201 1.041 3 1 no 0.477 0 0
1 114 PRO QD 58 no 75.0 9.1 0.020 0.215 0.196 5 1 no 0.306 0 0
1 115 VAL QG 57 no 70.0 46.4 1.024 2.208 1.184 5 1 yes 1.893 10 14
1 116 PRO QB 54 no 100.0 99.3 0.992 0.999 0.007 5 0 no 0.140 0 0
1 116 PRO QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 ASN QB 114 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.117 0 0
1 121 GLU QB 113 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.110 0 0
1 121 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 ILE QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 123 GLN QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 GLN QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 125 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 125 GLU QG 64 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 126 ASN QB 63 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.074 0 0
1 127 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 ASP QB 62 no 65.0 40.3 0.022 0.054 0.032 4 0 no 0.350 0 0
2 4 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 4 ARG QG 36 no 15.0 100.0 0.002 0.002 0.000 7 4 no 0.000 0 0
2 5 LEU QB 14 yes 100.0 98.3 0.161 0.163 0.003 15 4 no 0.102 0 0
2 5 LEU QD 9 no 100.0 90.7 3.721 4.101 0.380 18 5 no 0.156 0 0
stop_
save_
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