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 |
|
|
490833 |
2rqs   |
11080 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rqs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 132
_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 0.385
_Stereo_assign_list.Total_e_high_states 211.697
_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 8 ASP QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QB 52 no 100.0 99.9 0.666 0.666 0.000 8 2 no 0.047 0 0
1 9 LYS QD 98 no 30.0 93.9 0.017 0.018 0.001 4 2 no 0.087 0 0
1 9 LYS QE 78 no 0.0 0.0 0.000 0.002 0.002 6 4 no 0.072 0 0
1 9 LYS QG 35 no 95.0 98.0 0.740 0.755 0.015 11 4 no 0.176 0 0
1 10 ILE QG 62 no 5.0 7.6 0.000 0.004 0.004 7 0 no 0.085 0 0
1 11 LYS QB 30 no 100.0 99.5 1.032 1.037 0.005 12 4 no 0.104 0 0
1 11 LYS QD 100 no 15.0 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 11 LYS QE 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 11 LYS QG 33 no 100.0 99.4 4.465 4.493 0.028 11 0 no 0.246 0 0
1 12 CYS QB 16 no 100.0 99.1 1.049 1.059 0.010 16 2 no 0.110 0 0
1 15 ILE QG 19 no 100.0 100.0 0.004 0.004 0.000 14 3 no 0.089 0 0
1 16 LEU QB 20 no 90.0 29.2 0.001 0.004 0.003 14 6 no 0.123 0 0
1 16 LEU QD 17 no 100.0 0.0 0.000 0.003 0.003 16 8 no 0.130 0 0
1 17 VAL QG 5 no 100.0 99.9 22.155 22.168 0.013 34 11 no 0.199 0 0
1 18 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.021 0 0
1 18 LYS QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QE 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 18 LYS QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LYS QB 66 no 80.0 96.3 0.260 0.270 0.010 7 2 no 0.155 0 0
1 19 LYS QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LYS QE 132 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 19 LYS QG 97 no 60.0 98.7 0.622 0.629 0.008 4 2 no 0.140 0 0
1 21 GLY QA 55 no 90.0 50.2 0.004 0.007 0.004 8 3 no 0.149 0 0
1 22 GLU QB 18 no 100.0 98.3 1.976 2.010 0.034 15 7 no 0.199 0 0
1 22 GLU QG 81 no 100.0 99.5 1.363 1.371 0.007 5 1 no 0.149 0 0
1 24 LEU QB 76 no 85.0 99.6 0.081 0.081 0.000 6 3 no 0.040 0 0
1 24 LEU QD 12 no 100.0 100.0 1.200 1.200 0.000 20 13 no 0.015 0 0
1 26 VAL QG 9 no 100.0 100.0 15.896 15.897 0.002 29 8 no 0.058 0 0
1 27 GLN QB 43 no 95.0 99.8 2.094 2.099 0.005 10 7 no 0.197 0 0
1 27 GLN QE 26 no 100.0 100.0 0.899 0.899 0.000 13 8 no 0.017 0 0
1 27 GLN QG 38 no 100.0 99.2 0.121 0.122 0.001 10 4 no 0.045 0 0
1 28 GLU QB 93 no 90.0 99.9 1.632 1.634 0.002 4 1 no 0.160 0 0
1 28 GLU QG 92 no 100.0 99.8 0.578 0.580 0.001 4 1 no 0.160 0 0
1 29 ARG QB 73 no 5.0 99.6 0.034 0.034 0.000 6 0 no 0.029 0 0
1 29 ARG QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ARG QG 60 no 100.0 99.9 2.013 2.014 0.001 7 0 no 0.049 0 0
1 30 LEU QB 15 no 95.0 99.2 0.207 0.209 0.002 17 10 no 0.058 0 0
1 30 LEU QD 8 no 100.0 100.0 28.785 28.786 0.001 30 12 no 0.055 0 0
1 31 LYS QB 49 no 95.0 99.3 0.603 0.607 0.004 8 1 no 0.260 0 0
1 31 LYS QD 42 no 5.0 99.8 0.169 0.169 0.000 10 7 no 0.071 0 0
1 31 LYS QG 91 no 95.0 99.9 0.521 0.521 0.000 4 1 no 0.037 0 0
1 33 GLY QA 122 no 100.0 100.0 0.009 0.009 0.000 2 0 no 0.116 0 0
1 34 GLU QB 51 no 95.0 100.0 0.956 0.956 0.000 8 2 no 0.037 0 0
1 34 GLU QG 25 no 10.0 97.7 0.007 0.007 0.000 13 2 no 0.045 0 0
1 35 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 PHE QB 65 no 15.0 97.8 0.025 0.025 0.001 7 2 no 0.051 0 0
1 37 GLY QA 50 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.037 0 0
1 38 LYS QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QE 131 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.012 0 0
1 39 LEU QB 14 no 100.0 89.3 0.042 0.047 0.005 18 5 no 0.084 0 0
1 39 LEU QD 4 no 100.0 100.0 7.506 7.509 0.003 36 16 no 0.062 0 0
1 41 LYS QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 41 LYS QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LYS QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 42 GLU QB 29 no 70.0 48.8 0.003 0.007 0.004 12 3 no 0.079 0 0
1 43 LEU QB 74 no 95.0 97.3 0.000 0.000 0.000 6 2 no 0.014 0 0
1 43 LEU QD 31 no 100.0 99.9 1.474 1.476 0.002 12 5 no 0.062 0 0
1 44 SER QB 10 no 100.0 98.3 0.341 0.347 0.006 23 7 no 0.103 0 0
1 45 ILE QG 57 no 55.0 100.0 0.289 0.289 0.000 8 4 no 0.030 0 0
1 46 ASP QB 45 no 65.0 100.0 0.843 0.844 0.000 9 4 no 0.040 0 0
1 51 LYS QB 89 no 5.0 36.8 0.008 0.022 0.014 4 0 no 0.368 0 0
1 51 LYS QE 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 51 LYS QG 88 no 65.0 99.9 1.097 1.097 0.001 4 0 no 0.043 0 0
1 52 ARG QB 48 no 60.0 96.7 0.136 0.141 0.005 8 1 no 0.113 0 0
1 52 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 52 ARG QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 53 ASP QB 37 no 100.0 100.0 2.000 2.001 0.000 10 3 no 0.027 0 0
1 54 GLY QA 80 no 100.0 100.0 0.000 0.000 0.000 5 1 no 0.032 0 0
1 56 LEU QB 34 no 100.0 96.7 0.004 0.004 0.000 11 4 no 0.083 0 0
1 56 LEU QD 7 no 100.0 100.0 13.224 13.225 0.001 30 8 no 0.032 0 0
1 57 GLY QA 68 no 95.0 87.5 0.020 0.023 0.003 7 3 no 0.111 0 0
1 58 TYR QB 24 no 100.0 98.7 0.711 0.720 0.009 14 7 no 0.111 0 0
1 59 PHE QB 64 no 75.0 94.7 0.215 0.227 0.012 7 2 no 0.138 0 0
1 60 GLY QA 32 no 85.0 98.1 0.582 0.593 0.011 12 6 no 0.137 0 0
1 61 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 61 ARG QD 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 62 GLY QA 114 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.181 0 0
1 63 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LYS QE 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 MET QB 54 no 20.0 95.4 0.006 0.006 0.000 8 3 no 0.059 0 0
1 65 VAL QG 3 no 100.0 100.0 28.973 28.977 0.004 38 19 no 0.084 0 0
1 66 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 66 LYS QG 130 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 67 PRO QB 75 no 100.0 80.1 0.009 0.011 0.002 6 3 no 0.116 0 0
1 67 PRO QD 41 no 100.0 99.3 0.007 0.007 0.000 10 7 no 0.104 0 0
1 67 PRO QG 40 no 75.0 99.9 0.022 0.022 0.000 10 6 no 0.014 0 0
1 68 PHE QB 58 no 70.0 100.0 0.209 0.209 0.000 8 5 no 0.003 0 0
1 69 GLU QB 79 no 100.0 100.0 0.974 0.974 0.000 5 0 no 0.035 0 0
1 69 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 70 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 74 ARG QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ARG QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ARG QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LEU QB 23 no 20.0 78.3 0.017 0.022 0.005 14 7 no 0.114 0 0
1 75 LEU QD 6 no 100.0 99.8 6.375 6.390 0.015 32 14 no 0.187 0 0
1 76 GLN QB 85 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 76 GLN QG 44 no 100.0 98.5 0.031 0.031 0.000 9 0 no 0.038 0 0
1 77 VAL QG 22 no 100.0 100.0 6.059 6.061 0.003 14 7 no 0.061 0 0
1 78 GLY QA 39 no 85.0 46.0 0.010 0.023 0.012 10 5 no 0.187 0 0
1 79 GLU QB 21 no 100.0 98.2 1.295 1.318 0.023 14 7 no 0.138 0 0
1 79 GLU QG 77 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.057 0 0
1 80 VAL QG 1 no 100.0 100.0 14.676 14.678 0.002 42 20 no 0.075 0 0
1 81 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLU QB 84 no 100.0 100.0 0.000 0.000 0.000 5 3 no 0.069 0 0
1 82 GLU QG 67 no 100.0 99.7 1.601 1.605 0.004 7 3 no 0.154 0 0
1 83 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.033 0 0
1 83 PRO QD 27 no 100.0 99.6 0.805 0.808 0.003 13 10 no 0.154 0 0
1 83 PRO QG 101 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.004 0 0
1 84 VAL QG 2 no 100.0 99.9 16.114 16.130 0.015 39 11 no 0.116 0 0
1 85 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 85 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.014 0 0
1 87 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 88 PHE QB 36 no 100.0 100.0 0.000 0.000 0.000 10 3 no 0.033 0 0
1 89 GLY QA 47 no 45.0 57.5 0.013 0.022 0.009 8 1 no 0.148 0 0
1 90 TYR QB 28 no 100.0 97.9 0.620 0.634 0.014 12 3 no 0.148 0 0
1 91 HIS QB 11 no 10.0 11.1 0.000 0.001 0.001 20 9 no 0.046 0 0
1 92 VAL QG 53 no 100.0 100.0 5.565 5.565 0.000 8 3 no 0.032 0 0
1 93 ILE QG 70 no 45.0 85.8 0.007 0.008 0.001 7 5 no 0.061 0 0
1 94 LYS QB 56 no 100.0 100.0 0.001 0.001 0.000 8 4 no 0.046 0 0
1 94 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 94 LYS QE 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 95 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LEU QB 83 no 100.0 100.0 0.020 0.020 0.000 5 3 no 0.159 0 0
1 96 LEU QD 13 no 100.0 99.9 9.218 9.224 0.006 19 8 no 0.088 0 0
1 97 GLY QA 69 no 100.0 100.0 0.005 0.005 0.000 7 5 no 0.088 0 0
stop_
save_
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