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 |
|
|
600740 |
5aiw   |
26518 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5aiw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 146
_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 0.679
_Stereo_assign_list.Total_e_high_states 245.962
_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 ASN QB 32 no 100.0 98.2 0.754 0.768 0.014 16 1 no 0.139 0 0
1 4 ASN QD 135 no 100.0 94.9 0.288 0.303 0.015 3 1 no 0.169 0 0
1 5 GLN QE 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 6 SER QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 8 SER QB 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 GLU QB 77 no 100.0 100.0 0.443 0.443 0.000 10 0 no 0.000 0 0
1 9 GLU QG 113 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.051 0 0
1 11 ILE QG 58 no 100.0 99.9 2.304 2.307 0.003 12 0 no 0.076 0 0
1 12 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 13 LYS QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QE 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.076 0 0
1 13 LYS QG 112 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.156 0 0
1 14 GLU QB 53 no 100.0 99.7 0.897 0.899 0.002 13 4 no 0.078 0 0
1 14 GLU QG 80 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.141 0 0
1 15 PHE QB 16 no 100.0 100.0 1.408 1.408 0.000 20 2 no 0.030 0 0
1 16 TYR QB 21 no 100.0 99.8 1.062 1.064 0.002 19 4 no 0.061 0 0
1 17 LYS QD 131 no 100.0 0.0 0.000 0.024 0.024 4 0 no 0.181 0 0
1 17 LYS QG 115 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 19 VAL QG 4 no 100.0 0.0 0.000 0.017 0.017 24 0 no 0.277 0 0
1 20 TYR QB 44 no 100.0 100.0 1.582 1.582 0.000 14 3 no 0.023 0 0
1 21 ASN QB 34 no 100.0 99.0 1.830 1.849 0.019 16 3 no 0.165 0 0
1 21 ASN QD 3 no 100.0 99.9 3.275 3.278 0.003 25 8 no 0.077 0 0
1 22 TYR QB 79 no 100.0 0.0 0.000 0.012 0.012 10 2 no 0.239 0 0
1 23 GLU QG 42 no 100.0 94.0 0.807 0.859 0.052 14 2 no 0.319 0 0
1 24 LYS QB 76 no 100.0 100.0 0.466 0.466 0.000 10 0 no 0.000 0 0
1 25 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 26 GLN QB 82 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.058 0 0
1 26 GLN QE 66 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.036 0 0
1 27 LYS QB 96 no 100.0 99.5 0.129 0.130 0.001 8 0 no 0.084 0 0
1 27 LYS QG 129 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.236 0 0
1 28 GLU QG 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.066 0 0
1 29 ILE QG 38 no 100.0 100.0 0.226 0.226 0.000 14 0 no 0.000 0 0
1 31 MET QG 57 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.024 0 0
1 34 VAL QG 61 no 5.0 0.0 0.000 0.001 0.001 12 2 no 0.049 0 0
1 35 LYS QB 19 no 100.0 100.0 6.052 6.055 0.003 20 4 no 0.097 0 0
1 35 LYS QE 46 no 0.0 0.0 0.000 0.045 0.045 14 8 no 0.200 0 0
1 35 LYS QG 28 no 100.0 97.0 0.851 0.877 0.026 17 4 no 0.282 0 0
1 36 GLU QB 98 no 100.0 99.9 1.716 1.717 0.001 8 1 no 0.072 0 0
1 36 GLU QG 50 no 100.0 98.3 1.360 1.384 0.023 13 1 no 0.178 0 0
1 37 LEU QB 18 no 100.0 100.0 1.680 1.681 0.000 20 4 no 0.035 0 0
1 37 LEU QD 2 no 100.0 99.9 15.509 15.519 0.010 44 16 no 0.135 0 0
1 41 ASN QD 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 42 VAL QG 15 no 100.0 0.0 0.000 0.005 0.005 20 2 no 0.097 0 0
1 43 TYR QB 13 no 100.0 100.0 8.588 8.588 0.000 21 4 no 0.030 0 0
1 44 GLN QB 87 no 100.0 100.0 3.503 3.503 0.000 9 2 no 0.009 0 0
1 44 GLN QE 86 no 100.0 100.0 6.105 6.106 0.001 9 2 no 0.086 0 0
1 45 GLU QB 101 no 100.0 99.9 1.973 1.974 0.001 8 3 no 0.057 0 0
1 45 GLU QG 24 no 100.0 100.0 0.860 0.860 0.000 18 3 no 0.012 0 0
1 46 LEU QB 23 no 100.0 100.0 0.872 0.873 0.000 18 3 no 0.044 0 0
1 46 LEU QD 60 no 100.0 0.0 0.000 0.004 0.004 12 2 no 0.115 0 0
1 47 GLN QB 51 no 100.0 99.5 2.003 2.013 0.009 13 2 no 0.129 0 0
1 47 GLN QE 127 no 100.0 100.0 3.478 3.478 0.001 4 0 no 0.056 0 0
1 48 ASN QB 12 no 100.0 99.9 13.642 13.655 0.013 21 4 no 0.129 0 0
1 48 ASN QD 103 no 100.0 99.9 1.160 1.161 0.001 7 3 no 0.042 0 0
1 49 GLU QG 110 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.109 0 0
1 50 ILE QG 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 51 ASN QB 95 no 100.0 99.9 2.571 2.573 0.002 8 0 no 0.095 0 0
1 52 VAL QG 75 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.097 0 0
1 53 ASN QB 94 no 100.0 99.8 2.635 2.639 0.004 8 0 no 0.099 0 0
1 54 ASN QB 69 no 100.0 99.3 0.923 0.930 0.007 11 2 no 0.106 0 0
1 54 ASN QD 27 no 100.0 95.9 0.221 0.230 0.009 17 4 no 0.118 0 0
1 56 TYR QB 116 no 100.0 99.3 0.267 0.269 0.002 5 0 no 0.077 0 0
1 58 PRO QB 134 no 100.0 99.9 1.400 1.402 0.002 3 0 no 0.080 0 0
1 59 GLN QB 109 no 100.0 99.9 1.108 1.109 0.001 6 0 no 0.059 0 0
1 59 GLN QE 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLN QB 56 no 100.0 99.7 2.888 2.896 0.008 12 0 no 0.104 0 0
1 61 ASN QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ILE QG 47 no 100.0 100.0 6.105 6.108 0.003 13 0 no 0.081 0 0
1 64 GLN QB 102 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.039 0 0
1 64 GLN QE 133 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 64 GLN QG 22 no 100.0 99.3 0.467 0.470 0.003 18 0 no 0.096 0 0
1 65 LYS QB 93 no 100.0 100.0 0.217 0.217 0.000 8 0 no 0.000 0 0
1 65 LYS QE 114 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.146 0 0
1 66 SER QB 25 no 100.0 0.0 0.000 0.008 0.008 18 4 no 0.113 0 0
1 67 SER QB 10 no 100.0 99.9 6.750 6.756 0.006 22 6 no 0.112 0 0
1 68 VAL QG 1 no 100.0 100.0 57.543 57.551 0.008 58 18 no 0.136 0 0
1 69 ASN QB 35 no 100.0 100.0 2.530 2.530 0.000 16 6 no 0.015 0 0
1 69 ASN QD 88 no 100.0 99.8 1.587 1.590 0.003 9 3 no 0.102 0 0
1 70 GLU QB 92 no 100.0 100.0 1.815 1.816 0.000 8 0 no 0.044 0 0
1 70 GLU QG 68 no 100.0 99.5 1.553 1.561 0.007 11 1 no 0.136 0 0
1 72 GLU QB 70 no 100.0 99.7 1.100 1.103 0.003 11 5 no 0.126 0 0
1 73 ILE QG 49 no 100.0 99.8 1.060 1.061 0.002 13 1 no 0.066 0 0
1 74 LYS QB 55 no 100.0 100.0 4.714 4.714 0.000 12 0 no 0.022 0 0
1 74 LYS QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 ILE QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 76 LEU QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 LEU QD 30 no 90.0 0.0 0.000 0.004 0.004 16 0 no 0.071 0 0
1 79 GLU QB 108 no 95.0 98.7 0.225 0.228 0.003 6 0 no 0.150 0 0
1 79 GLU QG 91 no 100.0 0.0 0.000 0.016 0.016 8 0 no 0.203 0 0
1 80 SER QB 107 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.172 0 0
1 81 LYS QB 122 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.120 0 0
1 82 ASP QB 106 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.128 0 0
1 83 ASN QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLN QE 74 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.089 0 0
1 87 TYR QB 8 no 100.0 99.8 4.628 4.637 0.008 22 2 no 0.120 0 0
1 88 LEU QB 11 no 100.0 99.5 1.108 1.114 0.006 21 2 no 0.103 0 0
1 88 LEU QD 33 no 10.0 0.0 0.000 0.004 0.004 16 2 no 0.099 0 0
1 89 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 22 0 no 0.041 0 0
1 92 PRO QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 PRO QD 17 no 100.0 99.6 2.217 2.225 0.008 20 3 no 0.092 0 0
1 92 PRO QG 117 no 95.0 100.0 0.364 0.364 0.000 5 1 no 0.009 0 0
1 93 ILE QG 20 no 100.0 100.0 0.834 0.834 0.000 19 3 no 0.016 0 0
1 94 HIS QB 26 no 100.0 100.0 2.168 2.168 0.000 17 3 no 0.006 0 0
1 95 GLN QB 36 no 100.0 100.0 0.539 0.539 0.000 16 7 no 0.037 0 0
1 95 GLN QE 9 no 100.0 98.9 1.088 1.101 0.012 22 6 no 0.113 0 0
1 96 VAL QG 81 no 95.0 0.0 0.000 0.001 0.001 10 6 no 0.146 0 0
1 98 ASN QB 52 no 100.0 100.0 0.400 0.400 0.000 13 3 no 0.036 0 0
1 98 ASN QD 62 no 100.0 99.7 1.178 1.182 0.004 12 3 no 0.077 0 0
1 99 GLY QA 99 no 100.0 99.2 1.042 1.050 0.008 8 2 no 0.125 0 0
1 101 LYS QB 84 no 100.0 99.7 1.439 1.444 0.005 9 0 no 0.082 0 0
1 101 LYS QG 73 no 90.0 97.1 0.992 1.022 0.030 10 0 no 0.198 0 0
1 102 ASN QB 14 no 100.0 100.0 4.695 4.695 0.000 21 6 no 0.025 0 0
1 102 ASN QD 54 no 100.0 99.0 1.033 1.044 0.010 13 5 no 0.164 0 0
1 103 ASP QB 90 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.094 0 0
1 104 PHE QB 120 no 100.0 99.5 0.487 0.490 0.002 4 0 no 0.071 0 0
1 105 GLU QB 105 no 100.0 99.7 1.878 1.883 0.005 6 0 no 0.144 0 0
1 105 GLU QG 37 no 100.0 100.0 0.471 0.471 0.000 14 0 no 0.015 0 0
1 106 ILE QG 5 no 100.0 100.0 5.417 5.419 0.002 24 2 no 0.076 0 0
1 107 ASN QB 65 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.067 0 0
1 107 ASN QD 64 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.067 0 0
1 108 GLN QB 59 no 100.0 99.8 1.004 1.007 0.002 12 2 no 0.077 0 0
1 108 GLN QE 29 no 100.0 98.6 0.604 0.612 0.008 17 5 no 0.173 0 0
1 109 LEU QB 31 no 100.0 99.9 6.386 6.393 0.007 16 1 no 0.118 0 0
1 109 LEU QD 104 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.078 0 0
1 111 GLN QE 83 no 100.0 99.8 2.147 2.150 0.004 9 0 no 0.142 0 0
1 111 GLN QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 ILE QG 41 no 100.0 99.2 0.857 0.864 0.007 14 2 no 0.120 0 0
1 113 LYS QG 43 no 95.0 100.0 4.096 4.097 0.001 14 3 no 0.068 0 0
1 114 ASN QB 45 no 100.0 98.8 1.214 1.228 0.014 14 7 no 0.142 0 0
1 114 ASN QD 100 no 100.0 99.1 1.601 1.616 0.015 8 3 no 0.195 0 0
1 115 GLN QE 48 no 100.0 99.7 0.905 0.908 0.003 13 1 no 0.092 0 0
1 115 GLN QG 85 no 100.0 98.8 1.162 1.176 0.014 9 1 no 0.158 0 0
1 116 LYS QB 67 no 40.0 98.6 0.585 0.593 0.008 11 1 no 0.128 0 0
1 116 LYS QG 78 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.085 0 0
1 117 ILE QG 72 no 100.0 99.7 1.786 1.790 0.005 10 0 no 0.087 0 0
1 119 GLN QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 119 GLN QE 118 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.077 0 0
1 120 ARG QB 40 no 100.0 99.9 2.532 2.535 0.003 14 2 no 0.117 0 0
1 120 ARG QD 89 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.184 0 0
1 120 ARG QG 39 no 100.0 99.5 2.262 2.273 0.011 14 1 no 0.111 0 0
1 123 ILE QG 6 no 100.0 99.9 2.334 2.336 0.003 24 5 no 0.062 0 0
1 124 GLN QB 71 no 100.0 99.8 1.324 1.326 0.002 10 0 no 0.068 0 0
1 124 GLN QE 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 LEU QD 63 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.107 0 0
1 127 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 128 GLU QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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