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 |
|
|
474047 |
2kzb   |
17006 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kzb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 163
_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 0.383
_Stereo_assign_list.Total_e_high_states 315.329
_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 6 GLU QG 154 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.084 0 0
1 7 PRO QD 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PRO QB 158 no 100.0 100.0 0.898 0.898 0.000 3 0 no 0.000 0 0
1 10 GLU QB 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLU QG 136 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.159 0 0
1 11 ARG QB 127 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.047 0 0
1 11 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.057 0 0
1 11 ARG QG 153 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LEU QB 20 no 100.0 99.9 4.855 4.860 0.005 24 9 no 0.125 0 0
1 13 LEU QD 1 no 0.0 0.0 0.000 0.007 0.007 44 18 no 0.172 0 0
1 14 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.083 0 0
1 14 GLN QE 34 no 100.0 100.0 2.346 2.346 0.000 21 11 no 0.020 0 0
1 14 GLN QG 52 no 100.0 100.0 2.378 2.379 0.000 18 7 no 0.052 0 0
1 15 ILE QG 67 no 100.0 99.9 0.458 0.458 0.001 15 2 no 0.077 0 0
1 17 MET QB 50 no 100.0 100.0 5.202 5.204 0.002 18 4 no 0.160 0 0
1 17 MET QG 11 no 100.0 99.8 6.911 6.926 0.015 27 6 no 0.293 0 0
1 18 ASN QB 77 no 100.0 100.0 2.977 2.978 0.001 14 4 no 0.086 0 0
1 18 ASN QD 53 no 100.0 99.8 3.445 3.452 0.007 18 9 no 0.078 0 0
1 19 GLN QB 15 no 100.0 99.7 1.743 1.748 0.005 27 13 no 0.252 0 0
1 19 GLN QE 4 no 100.0 99.9 6.318 6.323 0.005 35 6 no 0.109 0 0
1 19 GLN QG 90 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.123 0 0
1 20 ARG QB 76 no 100.0 99.9 2.774 2.778 0.004 14 4 no 0.110 0 0
1 20 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.058 0 0
1 20 ARG QG 48 no 100.0 100.0 3.721 3.721 0.000 18 2 no 0.039 0 0
1 21 ASP QB 156 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 22 ASN QB 140 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.053 0 0
1 22 ASN QD 126 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.029 0 0
1 23 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.021 0 0
1 24 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 24 LEU QD 6 no 95.0 0.0 0.000 0.009 0.009 32 14 no 0.123 0 0
1 25 TYR QB 107 no 100.0 100.0 2.734 2.734 0.000 10 5 no 0.055 0 0
1 26 PHE QB 29 no 100.0 100.0 4.930 4.930 0.001 21 4 no 0.062 0 0
1 27 GLN QB 43 no 100.0 100.0 2.757 2.757 0.000 19 5 no 0.015 0 0
1 27 GLN QE 51 no 100.0 99.9 3.911 3.915 0.003 18 7 no 0.069 0 0
1 27 GLN QG 25 no 100.0 99.9 1.173 1.175 0.001 22 4 no 0.065 0 0
1 28 LEU QB 33 no 100.0 100.0 3.511 3.513 0.002 21 9 no 0.078 0 0
1 28 LEU QD 38 no 100.0 0.0 0.000 0.008 0.008 20 8 no 0.129 0 0
1 30 ASN QB 10 no 100.0 99.9 4.080 4.082 0.002 28 8 no 0.172 0 0
1 30 ASN QD 3 no 100.0 100.0 6.563 6.563 0.001 36 12 no 0.037 0 0
1 31 ASN QB 70 no 100.0 99.9 1.488 1.489 0.001 15 5 no 0.089 0 0
1 31 ASN QD 81 no 100.0 100.0 2.811 2.812 0.001 13 3 no 0.070 0 0
1 33 ASN QB 152 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 33 ASN QD 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 35 VAL QG 19 no 100.0 100.0 15.411 15.417 0.006 24 9 no 0.282 0 0
1 36 LEU QB 13 no 100.0 99.3 1.892 1.906 0.014 27 12 no 0.119 0 0
1 36 LEU QD 12 no 100.0 100.0 5.881 5.882 0.001 27 10 no 0.044 0 0
1 38 GLY QA 22 no 100.0 100.0 1.557 1.558 0.000 23 4 no 0.032 0 0
1 39 ASN QB 42 no 100.0 100.0 1.947 1.947 0.000 20 12 no 0.029 0 0
1 39 ASN QD 78 no 100.0 100.0 1.497 1.498 0.000 14 6 no 0.032 0 0
1 40 CYS QB 118 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.286 0 0
1 41 LYS QB 63 no 100.0 100.0 3.452 3.453 0.001 16 8 no 0.092 0 0
1 41 LYS QD 71 no 100.0 100.0 5.917 5.918 0.001 15 10 no 0.059 0 0
1 41 LYS QE 41 no 100.0 99.9 2.219 2.221 0.003 20 12 no 0.104 0 0
1 41 LYS QG 27 no 100.0 100.0 1.576 1.577 0.001 22 13 no 0.063 0 0
1 42 LEU QB 30 no 100.0 99.8 2.868 2.873 0.005 21 5 no 0.134 0 0
1 42 LEU QD 5 no 100.0 0.0 0.000 0.002 0.002 32 8 no 0.083 0 0
1 43 LYS QB 47 no 100.0 99.4 2.020 2.032 0.012 19 11 no 0.213 0 0
1 43 LYS QD 28 no 100.0 100.0 4.232 4.232 0.001 22 15 no 0.102 0 0
1 43 LYS QE 64 no 100.0 0.0 0.000 0.022 0.022 16 10 no 0.278 0 0
1 43 LYS QG 39 no 100.0 99.9 2.199 2.200 0.002 20 10 no 0.077 0 0
1 44 PHE QB 44 no 100.0 99.3 3.741 3.768 0.027 19 6 no 0.259 0 0
1 46 ASP QB 21 no 100.0 99.6 2.574 2.586 0.012 23 2 no 0.151 0 0
1 48 GLY QA 139 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 50 LYS QD 151 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.117 0 0
1 50 LYS QE 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0
1 51 PRO QB 95 no 100.0 100.0 2.292 2.292 0.000 11 2 no 0.000 0 0
1 51 PRO QD 84 no 100.0 99.9 2.349 2.351 0.002 12 0 no 0.064 0 0
1 51 PRO QG 117 no 100.0 99.9 2.723 2.727 0.004 8 0 no 0.191 0 0
1 54 GLN QB 155 no 100.0 0.0 0.000 0.017 0.017 4 2 no 0.259 0 0
1 54 GLN QE 102 no 100.0 0.0 0.000 0.010 0.010 10 2 no 0.432 0 0
1 54 GLN QG 100 no 0.0 0.0 0.000 0.002 0.002 10 0 no 0.088 0 0
1 55 ILE QG 83 no 100.0 100.0 3.772 3.774 0.002 12 0 no 0.101 0 0
1 56 ILE QG 65 no 100.0 100.0 2.282 2.282 0.000 15 0 no 0.025 0 0
1 57 ASP QB 150 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 58 MET QB 116 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.120 0 0
1 58 MET QG 115 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.069 0 0
1 59 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.015 0 0
1 60 PRO QB 135 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 PRO QD 88 no 100.0 100.0 1.539 1.539 0.000 12 4 no 0.049 0 0
1 60 PRO QG 134 no 100.0 100.0 1.796 1.796 0.000 6 0 no 0.026 0 0
1 61 HIS QB 141 no 100.0 100.0 0.901 0.901 0.000 5 1 no 0.013 0 0
1 62 GLU QB 110 no 100.0 100.0 3.906 3.906 0.000 9 0 no 0.037 0 0
1 62 GLU QG 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 63 ILE QG 73 no 100.0 100.0 0.941 0.941 0.000 14 2 no 0.000 0 0
1 64 GLY QA 17 no 100.0 99.9 2.006 2.008 0.001 25 10 no 0.084 0 0
1 65 ILE QG 16 no 100.0 100.0 3.383 3.384 0.002 26 9 no 0.113 0 0
1 66 LYS QB 61 no 100.0 99.7 1.636 1.640 0.004 16 6 no 0.151 0 0
1 66 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 66 LYS QE 108 no 0.0 0.0 0.000 0.003 0.003 10 6 no 0.151 0 0
1 66 LYS QG 72 no 100.0 99.9 0.845 0.846 0.001 14 2 no 0.092 0 0
1 67 GLU QB 69 no 100.0 100.0 2.415 2.415 0.000 15 4 no 0.017 0 0
1 67 GLU QG 133 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 LYS QB 32 no 100.0 100.0 2.403 2.403 0.000 21 8 no 0.047 0 0
1 69 LYS QD 138 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 69 LYS QE 79 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 69 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 70 GLU QB 129 no 100.0 99.9 1.527 1.528 0.001 7 1 no 0.064 0 0
1 70 GLU QG 59 no 100.0 100.0 5.677 5.677 0.000 16 4 no 0.019 0 0
1 72 ARG QB 132 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 ARG QD 114 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.243 0 0
1 72 ARG QG 101 no 100.0 100.0 2.033 2.033 0.000 10 1 no 0.037 0 0
1 73 TYR QB 93 no 100.0 100.0 3.102 3.102 0.000 11 0 no 0.014 0 0
1 74 PHE QB 96 no 100.0 100.0 1.199 1.199 0.000 11 3 no 0.000 0 0
1 75 PRO QB 45 no 100.0 99.7 1.090 1.093 0.003 19 7 no 0.084 0 0
1 75 PRO QD 148 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 76 TYR QB 49 no 100.0 99.7 1.190 1.193 0.003 18 3 no 0.089 0 0
1 78 LEU QB 75 no 100.0 100.0 0.820 0.820 0.000 14 4 no 0.018 0 0
1 78 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.053 0 0
1 79 ASP QB 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 LEU QB 55 no 100.0 99.9 1.045 1.046 0.001 17 5 no 0.078 0 0
1 80 LEU QD 40 no 100.0 0.0 0.000 0.001 0.001 20 12 no 0.147 0 0
1 81 GLU QB 131 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.059 0 0
1 81 GLU QG 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 83 GLY QA 112 no 100.0 100.0 5.910 5.910 0.001 9 4 no 0.053 0 0
1 84 SER QB 109 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.147 0 0
1 86 ILE QG 24 no 100.0 100.0 3.187 3.188 0.000 22 3 no 0.036 0 0
1 87 GLU QB 37 no 100.0 99.9 6.382 6.390 0.009 20 8 no 0.214 0 0
1 87 GLU QG 35 no 100.0 99.8 0.375 0.376 0.001 20 3 no 0.067 0 0
1 89 GLU QB 14 no 100.0 99.7 9.378 9.404 0.026 27 13 no 0.213 0 0
1 89 GLU QG 31 no 100.0 99.6 5.577 5.599 0.021 21 7 no 0.213 0 0
1 90 ASN QB 68 no 100.0 100.0 3.246 3.246 0.000 15 4 no 0.019 0 0
1 90 ASN QD 8 no 100.0 100.0 4.624 4.625 0.001 29 12 no 0.089 0 0
1 91 GLN QB 54 no 100.0 100.0 1.149 1.149 0.000 18 11 no 0.032 0 0
1 91 GLN QE 82 no 100.0 100.0 4.787 4.787 0.000 13 8 no 0.025 0 0
1 91 GLN QG 58 no 100.0 100.0 1.387 1.388 0.000 16 3 no 0.025 0 0
1 92 TYR QB 104 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 93 GLY QA 62 no 100.0 99.9 1.726 1.728 0.002 16 8 no 0.095 0 0
1 94 GLU QB 97 no 100.0 99.7 1.404 1.408 0.004 11 4 no 0.115 0 0
1 94 GLU QG 56 no 100.0 100.0 3.125 3.125 0.000 17 6 no 0.010 0 0
1 95 VAL QG 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 96 ILE QG 80 no 100.0 100.0 2.151 2.152 0.000 13 0 no 0.024 0 0
1 97 PHE QB 7 no 100.0 100.0 2.572 2.572 0.000 30 12 no 0.041 0 0
1 98 LEU QB 36 no 100.0 100.0 4.242 4.243 0.001 20 6 no 0.067 0 0
1 98 LEU QD 26 no 100.0 0.0 0.000 0.004 0.004 22 12 no 0.098 0 0
1 99 GLY QA 9 no 100.0 99.9 3.498 3.502 0.004 29 13 no 0.098 0 0
1 100 LYS QB 46 no 100.0 100.0 3.859 3.859 0.000 19 8 no 0.031 0 0
1 100 LYS QD 98 no 100.0 99.8 2.010 2.013 0.003 11 5 no 0.151 0 0
1 100 LYS QE 92 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.031 0 0
1 100 LYS QG 123 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 101 TYR QB 18 no 100.0 99.8 7.889 7.902 0.013 24 6 no 0.293 0 0
1 102 GLY QA 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 104 SER QB 119 no 100.0 100.0 0.856 0.856 0.000 8 2 no 0.018 0 0
1 105 PRO QB 86 no 100.0 100.0 0.935 0.935 0.000 12 3 no 0.008 0 0
1 105 PRO QD 94 no 100.0 99.9 0.503 0.504 0.001 11 1 no 0.066 0 0
1 105 PRO QG 87 no 100.0 100.0 1.936 1.936 0.000 12 4 no 0.000 0 0
1 106 MET QB 57 no 100.0 100.0 2.251 2.251 0.000 16 2 no 0.012 0 0
1 106 MET QG 85 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.009 0 0
1 107 ILE QG 99 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.005 0 0
1 108 ASN QB 113 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.095 0 0
1 108 ASN QD 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 LEU QB 23 no 100.0 100.0 5.919 5.919 0.000 23 10 no 0.017 0 0
1 109 LEU QD 2 no 100.0 100.0 29.206 29.210 0.004 40 12 no 0.087 0 0
1 110 ARG QD 143 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.167 0 0
1 110 ARG QG 137 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 111 PRO QB 157 no 100.0 100.0 0.001 0.001 0.000 4 3 no 0.060 0 0
1 111 PRO QD 66 no 100.0 99.6 0.311 0.312 0.001 15 2 no 0.078 0 0
1 112 PRO QB 111 no 100.0 99.9 2.557 2.561 0.004 9 2 no 0.116 0 0
1 112 PRO QD 60 no 100.0 99.9 1.410 1.412 0.002 16 5 no 0.085 0 0
1 112 PRO QG 128 no 100.0 100.0 0.742 0.742 0.000 7 0 no 0.048 0 0
1 114 ARG QB 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 ARG QG 130 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.115 0 0
1 115 LEU QB 122 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 115 LEU QD 103 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.007 0 0
stop_
save_
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