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 |
|
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450436 |
2rlp   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rlp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 149
_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 30
_Stereo_assign_list.Total_e_low_states 0.519
_Stereo_assign_list.Total_e_high_states 132.559
_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 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.078 0 0
1 8 CYS QB 16 no 100.0 99.9 1.487 1.488 0.001 18 1 no 0.054 0 0
1 9 ASN QB 30 no 100.0 98.4 0.357 0.362 0.006 14 2 no 0.171 0 0
1 9 ASN QD 62 no 100.0 99.8 1.862 1.866 0.004 9 3 no 0.171 0 0
1 10 GLU QB 48 no 100.0 99.9 0.925 0.926 0.001 10 0 no 0.094 0 0
1 11 LEU QB 32 no 100.0 100.0 1.433 1.434 0.001 14 8 no 0.052 0 0
1 11 LEU QD 13 no 100.0 0.0 0.000 0.031 0.031 20 10 no 0.340 0 0
1 12 PRO QB 107 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 12 PRO QD 3 no 100.0 99.5 4.811 4.836 0.025 30 10 no 0.340 0 0
1 12 PRO QG 58 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.059 0 0
1 13 PRO QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PRO QD 69 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.065 0 0
1 14 ARG QB 147 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.103 0 0
1 14 ARG QG 95 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0
1 15 ARG QB 111 no 100.0 100.0 0.277 0.277 0.000 5 0 no 0.060 0 0
1 15 ARG QD 146 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.088 0 0
1 15 ARG QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ASN QD 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 18 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 GLU QG 101 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.112 0 0
1 19 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.018 0 0
1 20 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 20 LEU QD 5 no 100.0 0.0 0.000 0.021 0.021 26 16 no 0.245 0 0
1 22 GLY QA 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 TRP QB 77 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.192 0 0
1 25 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 26 ASP QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 29 TYR QB 29 no 100.0 100.0 1.108 1.108 0.000 14 0 no 0.005 0 0
1 30 PRO QB 135 no 100.0 100.0 0.304 0.304 0.000 3 0 no 0.007 0 0
1 31 GLU QB 36 no 100.0 99.9 1.016 1.016 0.001 12 0 no 0.045 0 0
1 31 GLU QG 22 no 100.0 0.0 0.000 0.002 0.002 16 0 no 0.074 0 0
1 34 GLN QB 14 no 100.0 100.0 2.729 2.730 0.001 19 5 no 0.106 0 0
1 34 GLN QE 35 no 100.0 98.1 0.283 0.289 0.005 13 6 no 0.099 0 0
1 34 GLN QG 33 no 100.0 100.0 2.228 2.229 0.000 13 1 no 0.054 0 0
1 36 ILE QG 19 no 100.0 99.8 1.217 1.219 0.002 17 2 no 0.049 0 0
1 37 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.037 0 0
1 38 LYS QD 128 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.171 0 0
1 38 LYS QE 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.071 0 0
1 38 LYS QG 66 no 0.0 0.0 0.000 0.010 0.010 8 0 no 0.200 0 0
1 39 CYS QB 61 no 100.0 99.7 1.645 1.650 0.004 9 1 no 0.114 0 0
1 40 ARG QB 133 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.025 0 0
1 40 ARG QD 65 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.123 0 0
1 40 ARG QG 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.098 0 0
1 41 PRO QB 81 no 100.0 99.8 0.675 0.676 0.001 7 0 no 0.082 0 0
1 41 PRO QD 25 no 100.0 99.8 1.331 1.333 0.003 15 2 no 0.085 0 0
1 41 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 42 GLY QA 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 TYR QB 43 no 100.0 99.9 0.808 0.808 0.000 11 3 no 0.114 0 0
1 45 SER QB 64 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.266 0 0
1 46 LEU QB 57 no 100.0 99.8 1.487 1.490 0.003 10 4 no 0.142 0 0
1 46 LEU QD 132 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.113 0 0
1 47 GLY QA 149 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.012 0 0
1 48 ASN QB 106 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.058 0 0
1 49 VAL QG 2 no 100.0 100.0 14.814 14.815 0.000 35 11 no 0.037 0 0
1 50 ILE QG 21 no 100.0 100.0 2.983 2.984 0.001 17 5 no 0.058 0 0
1 51 MET QG 8 no 100.0 99.7 1.842 1.847 0.005 21 2 no 0.092 0 0
1 52 VAL QG 53 no 100.0 0.0 0.000 0.111 0.111 10 2 no 0.376 0 0
1 53 CYS QB 15 no 100.0 0.0 0.000 0.001 0.001 18 0 no 0.079 0 0
1 54 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.096 0 0
1 55 LYS QB 27 no 100.0 99.7 4.038 4.049 0.011 15 4 no 0.155 0 0
1 55 LYS QD 100 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.094 0 0
1 55 LYS QE 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLY QA 52 no 100.0 100.0 1.139 1.140 0.000 10 2 no 0.050 0 0
1 57 GLU QB 63 no 100.0 99.9 1.125 1.127 0.001 8 0 no 0.096 0 0
1 58 TRP QB 23 no 100.0 100.0 0.132 0.132 0.000 16 2 no 0.024 0 0
1 59 VAL QG 91 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.260 0 0
1 61 LEU QB 11 no 100.0 100.0 4.487 4.489 0.002 20 2 no 0.090 0 0
1 61 LEU QD 59 no 0.0 0.0 0.000 0.000 0.000 10 6 no 0.064 0 0
1 62 ASN QB 75 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.062 0 0
1 62 ASN QD 134 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.048 0 0
1 63 PRO QB 110 no 100.0 100.0 1.381 1.381 0.000 5 0 no 0.000 0 0
1 63 PRO QD 60 no 100.0 99.8 0.182 0.182 0.000 9 0 no 0.055 0 0
1 64 LEU QB 68 no 100.0 100.0 2.281 2.281 0.000 8 2 no 0.034 0 0
1 64 LEU QD 51 no 100.0 0.0 0.000 0.035 0.035 10 2 no 0.259 0 0
1 65 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.017 0 0
1 65 ARG QG 42 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.116 0 0
1 66 LYS QB 109 no 100.0 100.0 0.368 0.368 0.000 5 0 no 0.024 0 0
1 66 LYS QG 46 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.067 0 0
1 67 CYS QB 99 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.021 0 0
1 68 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.106 0 0
1 68 GLN QE 56 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.106 0 0
1 69 LYS QB 82 no 100.0 100.0 1.765 1.766 0.001 7 2 no 0.062 0 0
1 69 LYS QD 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.092 0 0
1 69 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 70 ARG QB 55 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.031 0 0
1 70 ARG QD 123 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0
1 70 ARG QG 41 no 100.0 0.0 0.000 0.002 0.002 12 6 no 0.080 0 0
1 71 PRO QB 122 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 71 PRO QD 28 no 100.0 99.9 1.313 1.314 0.002 15 6 no 0.080 0 0
1 72 CYS QB 24 no 100.0 100.0 3.509 3.511 0.002 15 2 no 0.101 0 0
1 73 GLY QA 105 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.186 0 0
1 74 HIS QB 104 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.186 0 0
1 75 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 PRO QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLY QA 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 77 ASP QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 79 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 PHE QB 45 no 100.0 99.9 1.970 1.971 0.002 10 0 no 0.173 0 0
1 85 LEU QB 26 no 100.0 99.9 1.179 1.180 0.001 15 4 no 0.066 0 0
1 85 LEU QD 1 no 100.0 100.0 39.244 39.253 0.008 51 11 no 0.201 0 0
1 88 GLY QA 97 no 100.0 99.9 1.157 1.158 0.001 6 1 no 0.100 0 0
1 89 ASN QB 80 no 100.0 0.0 0.000 0.006 0.006 8 6 no 0.206 0 0
1 90 VAL QG 40 no 96.7 0.0 0.000 0.015 0.015 12 4 no 0.283 0 0
1 91 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.003 0 0
1 92 GLU QB 38 no 100.0 99.7 2.060 2.066 0.006 12 2 no 0.117 0 0
1 92 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.027 0 0
1 93 TYR QB 17 no 100.0 0.0 0.000 0.003 0.003 18 6 no 0.130 0 0
1 95 VAL QG 7 no 96.7 0.0 0.000 0.006 0.006 22 10 no 0.201 0 0
1 96 LYS QB 10 no 100.0 99.8 2.834 2.840 0.006 21 6 no 0.122 0 0
1 96 LYS QD 18 no 100.0 100.0 0.915 0.915 0.000 18 8 no 0.044 0 0
1 96 LYS QE 98 no 0.0 0.0 0.000 0.002 0.002 6 2 no 0.104 0 0
1 96 LYS QG 6 no 100.0 100.0 4.255 4.257 0.002 22 5 no 0.089 0 0
1 98 VAL QG 39 no 0.0 0.0 0.000 0.002 0.002 12 4 no 0.093 0 0
1 99 TYR QB 73 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.044 0 0
1 101 CYS QB 108 no 96.7 99.2 1.358 1.369 0.011 5 0 no 0.344 0 0
1 102 ASN QB 34 no 100.0 99.9 1.338 1.339 0.002 13 2 no 0.116 0 0
1 103 GLU QB 49 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.116 0 0
1 104 GLY QA 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 105 TYR QB 139 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0
1 106 GLN QB 119 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.106 0 0
1 106 GLN QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 LEU QD 4 no 90.0 0.0 0.000 0.025 0.025 26 12 no 0.230 0 0
1 108 LEU QB 86 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.114 0 0
1 108 LEU QD 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 110 GLU QB 54 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.091 0 0
1 111 ILE QG 31 no 100.0 99.9 2.023 2.025 0.001 14 4 no 0.091 0 0
1 112 ASN QB 79 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.058 0 0
1 112 ASN QD 72 no 100.0 99.8 0.698 0.699 0.001 8 4 no 0.087 0 0
1 113 TYR QB 102 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.093 0 0
1 114 ARG QB 71 no 0.0 0.0 0.000 0.007 0.007 8 4 no 0.122 0 0
1 114 ARG QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 115 GLU QB 37 no 100.0 99.3 1.954 1.968 0.014 12 1 no 0.180 0 0
1 115 GLU QG 12 no 100.0 99.9 0.399 0.399 0.000 20 8 no 0.080 0 0
1 116 CYS QB 44 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.038 0 0
1 117 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.096 0 0
1 119 ASP QB 84 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.172 0 0
1 121 TRP QB 70 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.066 0 0
1 123 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 123 ASN QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 125 ILE QG 83 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.139 0 0
1 126 PRO QB 9 no 100.0 98.7 1.252 1.269 0.017 21 6 no 0.230 0 0
1 126 PRO QG 20 no 100.0 99.9 2.065 2.066 0.001 17 4 no 0.084 0 0
1 127 ILE QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 129 GLU QB 113 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.137 0 0
1 129 GLU QG 112 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
stop_
save_
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