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 |
|
|
443932 |
2kg2   |
16285 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kg2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_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 0.614
_Stereo_assign_list.Total_e_high_states 264.910
_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 TYR QB 124 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.124 0 0
1 5 PRO QB 100 no 100.0 99.9 4.672 4.674 0.003 6 2 no 0.078 0 0
1 5 PRO QD 96 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0
1 5 PRO QG 105 no 90.0 99.9 0.671 0.671 0.000 5 0 no 0.056 0 0
1 6 GLY QA 126 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.076 0 0
1 7 GLN QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PRO QB 95 no 100.0 100.0 1.888 1.888 0.000 6 0 no 0.021 0 0
1 8 PRO QD 39 no 100.0 97.6 0.681 0.698 0.016 13 0 no 0.172 0 0
1 13 VAL QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 14 GLN QB 83 no 100.0 100.0 1.664 1.664 0.000 7 3 no 0.000 0 0
1 14 GLN QE 4 no 100.0 99.7 2.536 2.543 0.008 30 10 no 0.113 0 0
1 14 GLN QG 26 no 100.0 100.0 7.677 7.681 0.004 16 2 no 0.093 0 0
1 15 ARG QB 80 no 100.0 100.0 0.538 0.538 0.000 7 0 no 0.013 0 0
1 15 ARG QG 116 no 100.0 99.9 0.449 0.450 0.000 3 0 no 0.051 0 0
1 16 VAL QG 64 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.125 0 0
1 17 GLU QG 40 no 100.0 99.8 3.772 3.778 0.006 13 1 no 0.110 0 0
1 18 ILE QG 66 no 100.0 99.9 1.597 1.599 0.002 9 2 no 0.062 0 0
1 19 HIS QB 34 no 100.0 99.5 1.976 1.986 0.010 15 5 no 0.133 0 0
1 21 LEU QB 16 no 100.0 99.7 0.792 0.795 0.002 19 9 no 0.091 0 0
1 21 LEU QD 99 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 22 ARG QD 122 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.069 0 0
1 23 GLN QB 43 no 100.0 100.0 6.079 6.080 0.002 13 5 no 0.084 0 0
1 23 GLN QE 104 no 100.0 99.6 1.319 1.323 0.005 5 0 no 0.112 0 0
1 24 GLY QA 28 no 100.0 100.0 1.465 1.465 0.001 16 8 no 0.047 0 0
1 25 GLU QB 82 no 100.0 100.0 1.680 1.681 0.000 7 2 no 0.034 0 0
1 25 GLU QG 74 no 100.0 100.0 1.671 1.671 0.000 8 3 no 0.027 0 0
1 26 ASN QB 20 no 100.0 100.0 1.764 1.764 0.000 18 8 no 0.020 0 0
1 26 ASN QD 9 no 100.0 99.3 3.326 3.348 0.023 24 12 no 0.158 0 0
1 27 LEU QB 73 no 100.0 100.0 1.477 1.478 0.001 8 2 no 0.052 0 0
1 27 LEU QD 72 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.100 0 0
1 28 ILE QG 11 no 100.0 98.4 0.540 0.549 0.009 21 8 no 0.126 0 0
1 29 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 GLY QA 51 no 100.0 100.0 4.760 4.762 0.001 12 3 no 0.104 0 0
1 31 PHE QB 5 no 100.0 99.6 5.112 5.133 0.021 28 6 no 0.161 0 0
1 32 SER QB 35 no 90.0 0.0 0.000 0.006 0.006 14 2 no 0.082 0 0
1 33 ILE QG 60 no 100.0 99.6 2.854 2.866 0.012 10 0 no 0.152 0 0
1 34 GLY QA 79 no 100.0 100.0 2.682 2.682 0.000 7 0 no 0.033 0 0
1 35 GLY QA 6 no 100.0 99.0 3.332 3.365 0.033 27 9 no 0.212 0 0
1 37 ILE QG 71 no 100.0 99.8 4.402 4.410 0.009 8 0 no 0.143 0 0
1 38 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.056 0 0
1 39 GLN QB 68 no 100.0 92.1 0.369 0.401 0.032 9 4 no 0.212 0 0
1 39 GLN QE 1 no 100.0 97.9 1.311 1.339 0.028 37 17 no 0.196 0 0
1 39 GLN QG 15 no 100.0 99.7 4.755 4.770 0.014 19 8 no 0.242 0 0
1 40 ASP QB 21 no 100.0 98.7 1.681 1.703 0.022 18 12 no 0.184 0 0
1 41 PRO QB 102 no 100.0 100.0 2.926 2.926 0.001 6 4 no 0.069 0 0
1 41 PRO QD 14 no 100.0 99.9 2.481 2.482 0.001 20 10 no 0.104 0 0
1 41 PRO QG 55 no 100.0 99.9 5.851 5.856 0.005 11 2 no 0.142 0 0
1 43 GLN QB 75 no 100.0 0.0 0.000 0.020 0.020 8 4 no 0.184 0 0
1 43 GLN QE 36 no 100.0 99.7 5.835 5.852 0.017 14 4 no 0.314 0 0
1 44 ASN QB 7 no 100.0 99.9 8.851 8.858 0.007 26 12 no 0.100 0 0
1 45 PRO QB 42 no 100.0 99.9 3.712 3.716 0.005 13 3 no 0.114 0 0
1 45 PRO QD 19 no 100.0 99.9 5.140 5.144 0.003 18 7 no 0.087 0 0
1 45 PRO QG 50 no 100.0 100.0 3.915 3.917 0.001 12 2 no 0.063 0 0
1 46 PHE QB 12 no 100.0 100.0 4.464 4.464 0.000 21 9 no 0.060 0 0
1 47 SER QB 13 no 100.0 99.9 5.028 5.035 0.007 21 10 no 0.106 0 0
1 48 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 48 GLU QG 92 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.126 0 0
1 49 ASP QB 112 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.082 0 0
1 50 LYS QB 121 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.112 0 0
1 52 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 53 LYS QB 47 no 100.0 99.9 3.258 3.261 0.003 12 0 no 0.118 0 0
1 53 LYS QD 61 no 100.0 0.0 0.000 0.004 0.004 10 2 no 0.118 0 0
1 53 LYS QG 77 no 100.0 0.0 0.000 0.004 0.004 8 6 no 0.142 0 0
1 54 GLY QA 18 no 100.0 99.9 5.057 5.060 0.003 18 2 no 0.090 0 0
1 55 ILE QG 10 no 100.0 99.8 8.766 8.786 0.020 22 2 no 0.170 0 0
1 59 ARG QB 27 no 100.0 99.7 4.279 4.293 0.013 16 4 no 0.133 0 0
1 60 VAL QG 63 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.109 0 0
1 61 SER QB 91 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.130 0 0
1 62 GLU QB 81 no 100.0 99.9 2.348 2.350 0.002 7 2 no 0.070 0 0
1 62 GLU QG 98 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.148 0 0
1 63 GLY QA 62 no 100.0 99.9 0.563 0.564 0.000 10 4 no 0.067 0 0
1 64 GLY QA 67 no 100.0 99.9 1.299 1.301 0.002 9 4 no 0.082 0 0
1 65 PRO QB 25 no 100.0 99.6 0.996 1.000 0.004 16 2 no 0.072 0 0
1 65 PRO QD 8 no 100.0 100.0 7.546 7.550 0.003 25 11 no 0.062 0 0
1 65 PRO QG 37 no 100.0 100.0 3.040 3.040 0.001 14 6 no 0.050 0 0
1 67 GLU QG 90 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.088 0 0
1 68 ILE QG 48 no 100.0 100.0 1.711 1.711 0.001 12 1 no 0.035 0 0
1 70 GLY QA 33 no 100.0 99.9 0.694 0.694 0.000 15 4 no 0.044 0 0
1 71 LEU QB 22 no 100.0 100.0 2.568 2.568 0.000 17 3 no 0.044 0 0
1 72 GLN QB 125 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 72 GLN QE 23 no 100.0 99.8 5.373 5.384 0.011 17 4 no 0.139 0 0
1 73 ILE QG 46 no 100.0 100.0 1.929 1.930 0.000 12 0 no 0.035 0 0
1 74 GLY QA 41 no 100.0 99.9 2.767 2.769 0.002 13 3 no 0.088 0 0
1 75 ASP QB 89 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.076 0 0
1 78 MET QB 88 no 100.0 100.0 1.428 1.428 0.000 6 0 no 0.000 0 0
1 79 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 79 GLN QE 115 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.067 0 0
1 79 GLN QG 97 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.129 0 0
1 80 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 81 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.057 0 0
1 81 ASN QD 49 no 100.0 99.1 2.347 2.369 0.022 12 2 no 0.183 0 0
1 82 GLY QA 53 no 100.0 99.8 6.737 6.751 0.014 12 4 no 0.169 0 0
1 83 TRP QB 103 no 100.0 99.8 3.194 3.198 0.005 5 0 no 0.147 0 0
1 84 ASP QB 109 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.222 0 0
1 85 MET QB 38 no 100.0 100.0 1.389 1.389 0.000 13 0 no 0.057 0 0
1 87 MET QB 87 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.079 0 0
1 88 VAL QG 3 no 100.0 100.0 27.302 27.310 0.008 30 4 no 0.129 0 0
1 90 HIS QB 2 no 100.0 99.9 4.474 4.479 0.005 31 10 no 0.133 0 0
1 91 ASP QB 24 no 100.0 99.4 0.827 0.831 0.005 16 2 no 0.087 0 0
1 92 GLN QB 32 no 100.0 99.9 3.056 3.059 0.003 15 3 no 0.063 0 0
1 92 GLN QE 56 no 100.0 99.9 1.525 1.526 0.001 11 3 no 0.138 0 0
1 94 ARG QB 59 no 100.0 99.9 6.124 6.131 0.008 10 0 no 0.157 0 0
1 94 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 94 ARG QG 65 no 100.0 100.0 0.433 0.433 0.000 9 0 no 0.014 0 0
1 96 ARG QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 97 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 97 LEU QD 52 no 100.0 0.0 0.000 0.027 0.027 12 4 no 0.248 0 0
1 99 LYS QB 44 no 100.0 100.0 8.800 8.800 0.001 12 0 no 0.060 0 0
1 99 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 LYS QG 17 no 100.0 99.9 5.841 5.844 0.003 18 0 no 0.111 0 0
1 100 ARG QG 58 no 100.0 99.6 0.842 0.845 0.003 10 0 no 0.090 0 0
1 101 SER QB 78 no 100.0 99.4 1.200 1.208 0.008 7 0 no 0.116 0 0
1 103 GLU QB 85 no 100.0 99.9 3.026 3.028 0.002 6 0 no 0.096 0 0
1 103 GLU QG 30 no 100.0 98.8 0.838 0.848 0.010 15 0 no 0.140 0 0
1 104 VAL QG 54 no 100.0 0.0 0.000 0.022 0.022 12 6 no 0.183 0 0
1 105 VAL QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 107 LEU QB 57 no 100.0 99.4 0.405 0.407 0.003 10 0 no 0.098 0 0
1 107 LEU QD 84 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
1 108 LEU QB 29 no 100.0 99.9 3.502 3.505 0.003 15 0 no 0.071 0 0
1 109 VAL QG 69 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.102 0 0
1 111 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 GLN QB 118 no 100.0 99.4 0.135 0.136 0.001 2 0 no 0.089 0 0
1 112 GLN QE 31 no 100.0 99.2 0.987 0.995 0.008 15 2 no 0.177 0 0
1 112 GLN QG 114 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 120 GLN QB 117 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.156 0 0
stop_
save_
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