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 |
|
|
597969 |
2mqp   |
25042 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mqp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 149
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.3
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 3.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1077.730
_Stereo_assign_list.Total_e_high_states 1302.286
_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 3 ILE QG 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 SER QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 5 ARG QB 122 no 100.0 0.0 0.000 0.010 0.010 8 4 no 0.326 0 0
1 6 PRO QD 121 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 10 ASP QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 SER QB 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 13 ARG QB 75 no 100.0 99.3 1.143 1.152 0.008 18 4 no 0.151 0 0
1 13 ARG QG 90 no 100.0 99.3 1.535 1.546 0.011 15 4 no 0.186 0 0
1 14 SER QB 119 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 15 VAL QG 46 no 10.0 28.0 0.000 0.000 0.000 24 2 no 0.052 0 0
1 16 ASN QB 130 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 ASN QD 69 no 90.0 100.0 0.619 0.620 0.000 19 6 no 0.023 0 0
1 17 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 18 VAL QG 105 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 19 LEU QB 15 no 100.0 100.0 0.651 0.651 0.000 31 6 no 0.000 0 0
1 19 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 32 8 no 0.000 0 0
1 20 LEU QB 38 no 100.0 100.0 1.475 1.475 0.000 26 9 no 0.000 0 0
1 20 LEU QD 40 no 100.0 0.0 0.000 0.014 0.014 26 14 no 0.195 0 0
1 21 PHE QB 12 no 100.0 99.9 2.191 2.194 0.003 33 14 no 0.103 0 0
1 23 ILE QG 17 no 100.0 99.9 5.310 5.317 0.006 31 8 no 0.138 0 0
1 24 LEU QB 62 no 100.0 82.6 0.002 0.003 0.000 21 9 no 0.128 0 0
1 24 LEU QD 29 no 100.0 99.5 1.283 1.290 0.007 28 9 no 0.189 0 0
1 25 ASN QB 30 no 100.0 100.0 0.003 0.003 0.000 28 12 no 0.128 0 0
1 25 ASN QD 25 no 100.0 99.9 4.905 4.908 0.003 29 10 no 0.083 0 0
1 26 PRO QB 50 no 100.0 100.0 2.240 2.240 0.000 23 6 no 0.000 0 0
1 26 PRO QD 42 no 100.0 99.9 3.986 3.988 0.003 25 9 no 0.073 0 0
1 27 ILE QG 87 no 100.0 100.0 1.737 1.737 0.000 16 5 no 0.002 0 0
1 28 TYR QB 85 no 100.0 100.0 0.150 0.150 0.000 16 1 no 0.000 0 0
1 29 SER QB 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ILE QG 36 no 100.0 100.0 0.934 0.934 0.000 26 8 no 0.018 0 0
1 34 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 24 0 no 0.045 0 0
1 35 LEU QB 35 no 100.0 99.9 2.473 2.474 0.001 26 7 no 0.076 0 0
1 35 LEU QD 1 no 100.0 100.0 14.106 14.107 0.001 68 17 no 0.066 0 0
1 36 TYR QB 28 no 100.0 99.6 2.197 2.205 0.009 28 5 no 0.110 0 0
1 38 ILE QG 6 no 100.0 99.7 1.777 1.783 0.006 38 12 no 0.088 0 0
1 39 CYS QB 55 no 100.0 0.0 0.000 0.000 0.000 22 10 no 0.000 0 0
1 40 ASN QB 10 no 100.0 98.6 0.664 0.673 0.009 34 10 no 0.110 0 0
1 40 ASN QD 92 no 100.0 100.0 0.121 0.121 0.000 14 5 no 0.000 0 0
1 41 PRO QB 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 PRO QD 32 no 100.0 100.0 0.155 0.155 0.000 27 8 no 0.000 0 0
1 41 PRO QG 103 no 100.0 99.9 0.633 0.634 0.000 11 1 no 0.037 0 0
1 42 CYS QB 111 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.010 0 0
1 44 PRO QB 96 no 100.0 100.0 1.287 1.287 0.000 13 8 no 0.022 0 0
1 44 PRO QD 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 PRO QG 112 no 35.0 99.3 0.082 0.083 0.001 10 5 no 0.094 0 0
1 45 VAL QG 7 no 95.0 99.8 0.233 0.234 0.001 37 15 no 0.104 0 0
1 46 GLN QB 65 no 100.0 99.9 0.467 0.467 0.000 20 6 no 0.063 0 0
1 46 GLN QE 13 no 100.0 99.0 0.061 0.061 0.001 33 15 no 0.060 0 0
1 46 GLN QG 21 no 100.0 100.0 0.695 0.695 0.000 30 11 no 0.000 0 0
1 47 ARG QB 74 no 100.0 99.8 2.371 2.376 0.005 18 4 no 0.119 0 0
1 47 ARG QD 129 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.063 0 0
1 47 ARG QG 80 no 100.0 99.9 0.622 0.623 0.001 17 2 no 0.063 0 0
1 48 ILE QG 57 no 100.0 100.0 2.170 2.170 0.000 21 2 no 0.000 0 0
1 49 VAL QG 52 no 100.0 0.0 0.000 0.003 0.003 22 4 no 0.091 0 0
1 50 ILE QG 27 no 100.0 99.9 4.420 4.425 0.005 28 3 no 0.142 0 0
1 51 PHE QB 83 no 100.0 99.9 1.631 1.632 0.001 17 5 no 0.089 0 0
1 52 ARG QB 133 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 52 ARG QD 107 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 52 ARG QG 128 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 LYS QB 81 no 100.0 100.0 0.350 0.350 0.000 17 4 no 0.000 0 0
1 53 LYS QD 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QG 70 no 100.0 100.0 0.228 0.228 0.000 19 7 no 0.000 0 0
1 54 ASN QB 126 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 54 ASN QD 66 no 100.0 82.2 0.007 0.009 0.002 20 8 no 0.114 0 0
1 56 VAL QG 4 no 100.0 100.0 1.421 1.421 0.000 44 17 no 0.026 0 0
1 57 GLN QB 59 no 100.0 100.0 0.934 0.934 0.000 21 6 no 0.026 0 0
1 57 GLN QE 67 no 100.0 99.6 1.481 1.488 0.007 20 12 no 0.098 0 0
1 57 GLN QG 34 no 100.0 99.1 0.700 0.706 0.006 26 6 no 0.185 0 0
1 59 MET QG 19 no 80.0 98.6 0.819 0.830 0.012 30 4 no 0.195 0 0
1 60 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 61 GLU QB 58 no 100.0 0.0 0.001 112.901 112.899 21 3 yes 8.619 40 40
1 61 GLU QG 86 no 100.0 100.0 2.080 2.080 0.000 16 3 no 0.000 0 0
1 62 PHE QB 31 no 100.0 100.0 0.044 0.044 0.000 27 3 no 0.002 0 0
1 63 ASP QB 26 no 100.0 100.0 1.154 1.154 0.000 29 19 no 0.011 0 0
1 64 SER QB 144 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 65 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 34 6 no 0.058 0 0
1 66 GLN QB 89 no 100.0 99.8 0.936 0.938 0.002 15 4 no 0.088 0 0
1 66 GLN QE 110 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 66 GLN QG 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 SER QB 143 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 69 GLN QB 23 no 100.0 100.0 2.779 2.779 0.000 29 5 no 0.036 0 0
1 69 GLN QE 33 no 100.0 99.8 2.846 2.851 0.005 27 10 no 0.137 0 0
1 69 GLN QG 41 no 100.0 100.0 4.358 4.359 0.001 25 3 no 0.088 0 0
1 70 ARG QB 82 no 100.0 100.0 0.313 0.313 0.000 17 5 no 0.000 0 0
1 70 ARG QD 132 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.063 0 0
1 70 ARG QG 68 no 100.0 100.0 2.319 2.319 0.000 19 3 no 0.041 0 0
1 72 LYS QB 11 no 100.0 100.0 0.403 0.403 0.000 33 14 no 0.000 0 0
1 72 LYS QD 53 no 100.0 99.4 0.091 0.091 0.001 22 6 no 0.049 0 0
1 72 LYS QE 79 no 100.0 0.0 0.000 0.001 0.001 18 8 no 0.084 0 0
1 72 LYS QG 39 no 100.0 100.0 6.435 6.435 0.000 26 10 no 0.009 0 0
1 74 SER QB 24 no 100.0 99.9 2.380 2.381 0.001 29 7 no 0.061 0 0
1 75 LEU QB 61 no 100.0 99.7 0.507 0.508 0.002 21 8 no 0.070 0 0
1 75 LEU QD 3 no 100.0 100.0 1.270 1.270 0.000 45 13 no 0.021 0 0
1 76 ASN QB 16 no 100.0 100.0 1.766 1.766 0.000 31 7 no 0.025 0 0
1 76 ASN QD 73 no 95.0 99.6 0.289 0.290 0.001 18 3 no 0.069 0 0
1 79 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 80 ILE QG 60 no 100.0 99.9 4.640 4.644 0.003 21 7 no 0.071 0 0
1 81 TYR QB 76 no 100.0 95.7 0.131 0.137 0.006 18 5 no 0.099 0 0
1 82 SER QB 108 no 100.0 99.1 0.640 0.646 0.006 10 3 no 0.099 0 0
1 84 CYS QB 37 no 100.0 99.9 3.254 3.257 0.003 26 9 no 0.062 0 0
1 85 CYS QB 8 no 100.0 100.0 1.040 1.040 0.000 34 5 no 0.036 0 0
1 87 LEU QB 5 no 100.0 99.9 3.181 3.184 0.003 38 8 no 0.080 0 0
1 87 LEU QD 2 no 100.0 100.0 5.252 5.254 0.002 55 17 no 0.070 0 0
1 88 LYS QB 48 no 100.0 99.8 2.448 2.454 0.006 24 4 no 0.154 0 0
1 88 LYS QD 136 no 10.0 29.5 0.000 0.001 0.000 4 0 no 0.094 0 0
1 88 LYS QE 123 no 100.0 0.0 0.000 0.005 0.005 8 6 no 0.180 0 0
1 88 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 89 ILE QG 20 no 100.0 100.0 0.065 0.065 0.000 30 8 no 0.000 0 0
1 90 GLU QB 93 no 15.0 99.9 0.004 0.004 0.000 13 2 no 0.009 0 0
1 90 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 91 TYR QB 56 no 100.0 100.0 0.807 0.807 0.000 21 2 no 0.036 0 0
1 93 LYS QB 95 no 60.0 100.0 0.004 0.004 0.000 13 7 no 0.000 0 0
1 93 LYS QD 88 no 100.0 90.5 0.002 0.002 0.000 16 9 no 0.000 0 0
1 93 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 94 PRO QB 113 no 100.0 99.8 2.363 2.368 0.006 9 1 no 0.163 0 0
1 94 PRO QD 18 no 100.0 2.1 1.694 79.692 77.998 31 12 yes 6.855 40 40
1 94 PRO QG 101 no 100.0 100.0 0.086 0.086 0.000 11 0 no 0.000 0 0
1 96 ARG QB 124 no 100.0 100.0 0.318 0.318 0.000 7 1 no 0.034 0 0
1 97 LEU QB 78 no 100.0 100.0 1.521 1.522 0.001 18 8 no 0.000 0 0
1 97 LEU QD 43 no 55.0 93.3 0.086 0.092 0.006 25 10 no 0.116 0 0
1 98 ASN QB 125 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 98 ASN QD 118 no 75.0 9.6 31.035 321.655 290.620 8 2 yes 11.894 80 80
1 99 VAL QG 47 no 15.0 88.3 0.001 0.002 0.000 24 4 no 0.042 0 0
1 100 PHE QB 131 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.099 0 0
1 101 LYS QB 114 no 75.0 99.9 1.188 1.189 0.001 9 2 no 0.099 0 0
1 101 LYS QE 134 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 101 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 102 ASN QB 72 no 100.0 100.0 1.965 1.965 0.000 18 1 no 0.000 0 0
1 102 ASN QD 102 no 100.0 100.0 1.447 1.447 0.000 11 1 no 0.021 0 0
1 103 ASP QB 64 no 100.0 100.0 2.543 2.543 0.000 20 4 no 0.012 0 0
1 104 GLN QB 54 no 5.0 100.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 104 GLN QE 94 no 100.0 100.0 3.356 3.357 0.001 13 4 no 0.045 0 0
1 104 GLN QG 63 no 100.0 96.6 0.147 0.152 0.005 20 4 no 0.101 0 0
1 105 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 107 TRP QB 22 no 100.0 100.0 0.365 0.365 0.000 29 0 no 0.000 0 0
1 108 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 109 TYR QB 51 no 100.0 99.9 0.059 0.059 0.000 22 0 no 0.025 0 0
1 111 ASN QB 49 no 100.0 99.6 0.621 0.623 0.002 24 9 no 0.085 0 0
1 111 ASN QD 44 no 100.0 99.7 0.872 0.875 0.003 25 12 no 0.085 0 0
1 112 PRO QB 117 no 100.0 100.0 0.150 0.150 0.000 8 1 no 0.000 0 0
1 112 PRO QD 71 no 100.0 99.9 0.823 0.823 0.001 19 8 no 0.050 0 0
1 112 PRO QG 127 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 113 ASN QB 106 no 100.0 100.0 0.573 0.573 0.000 11 6 no 0.023 0 0
1 113 ASN QD 97 no 100.0 100.0 0.000 0.000 0.000 13 9 no 0.010 0 0
1 114 LEU QB 100 no 85.0 99.5 0.051 0.051 0.000 12 7 no 0.051 0 0
1 114 LEU QD 91 no 100.0 0.0 0.000 0.000 0.000 15 9 no 0.000 0 0
1 117 GLN QB 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 4 C Q4 146 yes 80.0 1.6 4.846 307.595 302.749 2 0 yes 12.777 40 40
2 6 C Q4 145 yes 100.0 13.7 46.737 339.989 293.252 2 0 yes 13.740 40 40
stop_
save_
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