NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
450483 |
2rlq   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rlq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 139
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.7
_Stereo_assign_list.Model_count 29
_Stereo_assign_list.Total_e_low_states 0.745
_Stereo_assign_list.Total_e_high_states 234.749
_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 7 PRO QB 103 no 100.0 100.0 3.355 3.356 0.000 6 1 no 0.022 0 0
1 7 PRO QD 46 no 100.0 100.0 2.382 2.383 0.001 11 1 no 0.048 0 0
1 7 PRO QG 61 no 100.0 100.0 2.207 2.208 0.000 9 0 no 0.041 0 0
1 8 CYS QB 19 no 100.0 99.5 1.617 1.626 0.009 16 2 no 0.162 0 0
1 9 GLY QA 82 no 100.0 98.0 0.179 0.182 0.004 8 5 no 0.088 0 0
1 10 HIS QB 65 no 100.0 98.8 1.250 1.265 0.015 9 4 no 0.182 0 0
1 11 PRO QB 50 no 100.0 100.0 1.262 1.262 0.000 10 1 no 0.024 0 0
1 11 PRO QD 17 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.035 0 0
1 12 GLY QA 102 no 100.0 100.0 1.322 1.322 0.000 6 1 no 0.000 0 0
1 13 ASP QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 PRO QB 84 no 100.0 99.8 0.888 0.890 0.001 7 0 no 0.057 0 0
1 15 PRO QG 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 16 PHE QB 99 no 100.0 99.5 1.368 1.374 0.006 6 0 no 0.129 0 0
1 19 PHE QB 45 no 100.0 100.0 1.417 1.417 0.000 11 0 no 0.024 0 0
1 21 LEU QB 13 no 100.0 99.9 3.470 3.472 0.002 18 6 no 0.076 0 0
1 21 LEU QD 2 no 100.0 100.0 28.004 28.010 0.006 39 3 no 0.102 0 0
1 23 GLY QA 108 no 100.0 100.0 4.299 4.299 0.000 6 2 no 0.043 0 0
1 24 GLY QA 85 no 100.0 100.0 1.534 1.534 0.000 7 2 no 0.026 0 0
1 25 ASN QD 101 no 100.0 99.4 1.416 1.425 0.009 6 1 no 0.186 0 0
1 26 VAL QG 18 no 100.0 99.9 11.301 11.310 0.009 16 1 no 0.120 0 0
1 27 PHE QB 31 no 100.0 93.3 0.524 0.562 0.038 13 0 no 0.233 0 0
1 28 GLU QB 64 no 100.0 100.0 2.569 2.569 0.001 9 2 no 0.046 0 0
1 29 TYR QB 80 no 100.0 99.9 0.972 0.972 0.001 8 2 no 0.042 0 0
1 30 GLY QA 26 no 100.0 100.0 0.888 0.888 0.000 15 8 no 0.044 0 0
1 31 VAL QG 1 no 100.0 100.0 52.201 52.208 0.007 52 11 no 0.113 0 0
1 32 LYS QB 22 no 100.0 100.0 4.233 4.233 0.000 15 0 no 0.026 0 0
1 32 LYS QD 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 32 LYS QG 7 no 100.0 100.0 4.651 4.653 0.002 21 3 no 0.105 0 0
1 34 VAL QG 44 no 0.0 0.0 0.000 0.073 0.073 12 4 no 0.338 0 0
1 35 TYR QB 30 no 100.0 0.0 0.000 0.005 0.005 14 8 no 0.139 0 0
1 37 CYS QB 63 no 100.0 99.8 0.510 0.511 0.001 9 1 no 0.093 0 0
1 38 ASN QB 28 no 100.0 99.8 2.376 2.381 0.005 14 2 no 0.123 0 0
1 38 ASN QD 37 no 100.0 99.3 0.618 0.623 0.004 12 0 no 0.132 0 0
1 39 GLU QB 54 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.073 0 0
1 39 GLU QG 97 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.059 0 0
1 41 TYR QB 62 no 100.0 100.0 1.692 1.692 0.000 9 1 no 0.061 0 0
1 42 GLN QB 111 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.021 0 0
1 42 GLN QE 58 no 100.0 0.0 0.000 0.003 0.003 10 6 no 0.108 0 0
1 43 LEU QD 3 no 100.0 0.0 0.000 0.011 0.011 32 16 no 0.192 0 0
1 44 LEU QB 35 no 100.0 100.0 0.581 0.581 0.000 13 3 no 0.032 0 0
1 44 LEU QD 11 no 100.0 100.0 13.697 13.703 0.007 20 5 no 0.120 0 0
1 45 GLY QA 96 no 100.0 100.0 0.907 0.908 0.000 6 0 no 0.058 0 0
1 46 GLU QB 55 no 100.0 100.0 2.228 2.228 0.000 10 3 no 0.025 0 0
1 47 ILE QG 25 no 100.0 100.0 8.888 8.889 0.001 15 5 no 0.062 0 0
1 48 ASN QB 36 no 100.0 99.9 1.532 1.532 0.001 13 5 no 0.074 0 0
1 48 ASN QD 14 no 100.0 99.9 3.028 3.032 0.004 17 8 no 0.126 0 0
1 49 TYR QB 34 no 100.0 100.0 3.065 3.065 0.000 13 1 no 0.050 0 0
1 50 ARG QB 16 no 100.0 99.9 2.262 2.264 0.002 16 0 no 0.068 0 0
1 50 ARG QD 41 no 100.0 99.9 0.598 0.598 0.000 12 3 no 0.053 0 0
1 50 ARG QG 33 no 100.0 99.7 1.044 1.047 0.003 13 1 no 0.123 0 0
1 51 GLU QB 9 no 100.0 100.0 6.012 6.013 0.001 20 3 no 0.061 0 0
1 51 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 52 CYS QB 6 no 100.0 99.8 2.410 2.414 0.004 21 3 no 0.084 0 0
1 53 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 ASP QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 57 TRP QB 75 no 100.0 100.0 1.176 1.176 0.000 8 0 no 0.007 0 0
1 59 ASN QB 74 no 100.0 99.9 1.230 1.231 0.001 8 0 no 0.088 0 0
1 59 ASN QD 23 no 100.0 99.2 0.815 0.822 0.007 15 2 no 0.135 0 0
1 60 ASP QB 94 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.206 0 0
1 61 ILE QG 40 no 100.0 100.0 1.656 1.656 0.001 12 3 no 0.050 0 0
1 62 PRO QB 43 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.071 0 0
1 62 PRO QD 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 62 PRO QG 12 no 89.7 99.9 1.740 1.742 0.002 19 7 no 0.081 0 0
1 63 ILE QG 73 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.064 0 0
1 64 CYS QB 123 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.115 0 0
1 65 GLU QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 VAL QG 21 no 3.4 0.0 0.000 0.006 0.006 16 4 no 0.174 0 0
1 67 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.056 0 0
1 68 LYS QB 83 no 100.0 100.0 1.355 1.356 0.000 7 0 no 0.048 0 0
1 68 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.081 0 0
1 69 CYS QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 70 LEU QB 126 no 0.0 0.0 0.000 0.001 0.001 4 2 no 0.080 0 0
1 70 LEU QD 106 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.104 0 0
1 71 PRO QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 PRO QD 29 no 100.0 99.7 2.082 2.089 0.007 14 4 no 0.104 0 0
1 71 PRO QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 72 VAL QG 8 no 100.0 0.0 0.000 0.009 0.009 20 0 no 0.146 0 0
1 75 PRO QB 47 no 100.0 99.9 2.007 2.008 0.001 11 2 no 0.095 0 0
1 75 PRO QD 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 75 PRO QG 53 no 100.0 0.0 0.000 0.004 0.004 10 2 no 0.111 0 0
1 76 GLU QB 72 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.114 0 0
1 77 ASN QB 39 no 100.0 100.0 1.778 1.778 0.000 12 1 no 0.026 0 0
1 77 ASN QD 24 no 100.0 100.0 3.194 3.195 0.002 15 3 no 0.104 0 0
1 78 GLY QA 20 no 100.0 100.0 1.906 1.906 0.000 16 4 no 0.046 0 0
1 79 LYS QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 ILE QG 15 no 100.0 100.0 1.819 1.820 0.001 16 0 no 0.052 0 0
1 81 VAL QG 10 no 100.0 0.0 0.000 0.007 0.007 20 4 no 0.154 0 0
1 82 SER QB 105 no 0.0 0.0 0.000 0.002 0.002 6 2 no 0.157 0 0
1 83 SER QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 85 MET QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 85 MET QG 133 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0
1 86 GLU QB 132 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.114 0 0
1 87 PRO QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 89 ARG QB 91 no 0.0 0.0 0.000 0.008 0.008 6 0 no 0.141 0 0
1 89 ARG QG 71 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.167 0 0
1 90 GLU QB 118 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.103 0 0
1 91 TYR QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 HIS QB 110 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.069 0 0
1 93 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.056 0 0
1 95 GLN QB 52 no 0.0 0.0 0.000 0.001 0.001 10 2 no 0.108 0 0
1 95 GLN QE 104 no 100.0 99.7 1.038 1.041 0.003 6 2 no 0.108 0 0
1 95 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 97 VAL QG 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.088 0 0
1 98 ARG QB 4 no 100.0 100.0 6.432 6.435 0.003 30 10 no 0.079 0 0
1 99 PHE QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 100 VAL QG 68 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.208 0 0
1 101 CYS QB 32 no 100.0 99.8 1.550 1.553 0.002 13 1 no 0.118 0 0
1 102 ASN QB 49 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.070 0 0
1 102 ASN QD 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 104 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 105 TYR QB 76 no 100.0 100.0 0.723 0.723 0.000 8 1 no 0.016 0 0
1 106 LYS QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 ILE QG 48 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.088 0 0
1 108 GLU QB 79 no 100.0 99.8 1.786 1.790 0.004 8 2 no 0.113 0 0
1 108 GLU QG 78 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.065 0 0
1 109 GLY QA 109 no 100.0 99.9 0.478 0.479 0.001 6 3 no 0.072 0 0
1 111 GLU QB 60 no 100.0 100.0 0.409 0.409 0.000 9 0 no 0.031 0 0
1 112 GLU QB 27 no 100.0 100.0 1.013 1.013 0.000 14 2 no 0.048 0 0
1 112 GLU QG 51 no 86.2 96.9 0.197 0.203 0.006 10 2 no 0.121 0 0
1 113 MET QB 67 no 0.0 0.0 0.000 0.008 0.008 8 0 no 0.391 0 0
1 113 MET QG 66 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.089 0 0
1 115 CYS QB 114 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.091 0 0
1 116 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.071 0 0
1 120 PHE QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 TRP QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 123 LYS QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 LYS QD 59 no 82.8 71.7 0.892 1.245 0.353 9 0 yes 2.011 3 3
1 123 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 124 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 125 LYS QG 57 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.107 0 0
1 126 PRO QB 38 no 100.0 100.0 1.519 1.519 0.001 12 1 no 0.072 0 0
1 126 PRO QD 56 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.107 0 0
1 127 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 128 CYS QB 77 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.053 0 0
1 129 VAL QG 5 no 100.0 100.0 12.452 12.455 0.004 25 2 no 0.091 0 0
stop_
save_
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