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 |
|
|
428975 |
2ijy   |
7360 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ijy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 127
_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 22
_Stereo_assign_list.Total_e_low_states 0.280
_Stereo_assign_list.Total_e_high_states 92.733
_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 2 GLN QE 56 no 59.1 99.9 0.360 0.360 0.000 7 4 no 0.032 0 0
1 3 PHE QB 88 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.057 0 0
1 5 GLU QB 126 no 18.2 100.0 0.032 0.032 0.000 1 0 no 0.000 0 0
1 7 GLU QB 65 no 100.0 100.0 1.491 1.491 0.000 5 0 no 0.002 0 0
1 8 HIS QB 42 no 4.5 98.7 0.026 0.027 0.000 9 4 no 0.048 0 0
1 9 TYR QB 27 no 100.0 100.0 0.009 0.009 0.000 13 5 no 0.107 0 0
1 11 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LEU QB 116 no 54.5 61.9 0.007 0.011 0.004 2 0 no 0.092 0 0
1 12 LEU QD 20 no 100.0 100.0 1.598 1.599 0.000 16 5 no 0.091 0 0
1 15 PRO QB 127 no 100.0 100.0 0.001 0.001 0.000 1 1 no 0.060 0 0
1 17 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.024 0 0
1 20 PRO QB 43 no 13.6 99.8 0.003 0.003 0.000 9 5 no 0.012 0 0
1 20 PRO QG 48 no 100.0 100.0 0.011 0.011 0.000 8 3 no 0.124 0 0
1 21 VAL QG 7 no 100.0 99.9 7.221 7.226 0.005 25 7 no 0.211 0 0
1 22 VAL QG 25 no 100.0 100.0 5.207 5.207 0.000 13 3 no 0.000 0 0
1 23 SER QB 36 no 0.0 0.0 0.000 0.002 0.002 10 4 no 0.120 0 0
1 25 PHE QB 29 no 100.0 97.4 0.083 0.086 0.002 12 4 no 0.073 0 0
1 28 PHE QB 77 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 34 ASN QB 95 no 81.8 99.3 0.831 0.837 0.006 3 0 no 0.119 0 0
1 34 ASN QD 122 no 54.5 99.9 0.390 0.390 0.000 2 2 no 0.027 0 0
1 38 PRO QB 125 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.038 0 0
1 42 GLN QE 39 no 68.2 100.0 0.207 0.207 0.000 9 0 no 0.022 0 0
1 42 GLN QG 94 no 95.5 99.9 0.005 0.005 0.000 3 0 no 0.082 0 0
1 43 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 43 LEU QD 16 no 100.0 99.1 0.685 0.691 0.006 19 7 no 0.094 0 0
1 44 LYS QB 66 no 100.0 100.0 0.019 0.019 0.000 5 1 no 0.160 0 0
1 44 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QE 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 46 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.028 0 0
1 47 LEU QB 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 LEU QD 21 no 100.0 100.0 2.740 2.740 0.000 16 8 no 0.031 0 0
1 48 PRO QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 52 LYS QB 54 no 100.0 99.7 0.771 0.773 0.002 7 3 no 0.058 0 0
1 53 PHE QB 86 no 100.0 100.0 0.005 0.005 0.000 4 2 no 0.125 0 0
1 54 GLN QB 81 no 86.4 4.5 0.000 0.000 0.000 4 1 no 0.057 0 0
1 54 GLN QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ASN QB 30 no 68.2 99.7 0.405 0.406 0.001 11 0 no 0.063 0 0
1 58 VAL QG 11 no 100.0 99.9 3.337 3.339 0.003 22 4 no 0.124 0 0
1 62 GLY QA 50 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.024 0 0
1 66 GLY QA 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 71 LYS QD 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.015 0 0
1 71 LYS QE 90 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 76 MET QB 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 77 ILE QG 97 no 68.2 96.6 0.001 0.001 0.000 3 2 no 0.024 0 0
1 81 VAL QG 15 no 100.0 99.4 1.160 1.167 0.007 19 4 no 0.107 0 0
1 82 GLU QB 60 no 90.9 99.8 0.020 0.020 0.000 6 2 no 0.026 0 0
1 82 GLU QG 28 no 95.5 96.7 0.552 0.571 0.019 12 2 no 0.237 0 0
1 84 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 85 MET QG 34 no 40.9 98.5 0.087 0.089 0.001 10 3 no 0.090 0 0
1 86 VAL QG 33 no 100.0 99.9 4.638 4.642 0.004 10 2 no 0.160 0 0
1 87 PRO QB 123 no 54.5 42.8 0.007 0.016 0.009 1 0 no 0.156 0 0
1 88 VAL QG 12 no 63.6 97.0 0.074 0.076 0.002 21 10 no 0.086 0 0
1 89 MET QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 90 PHE QB 121 no 54.5 99.9 0.228 0.228 0.000 2 2 no 0.027 0 0
1 91 ASN QB 26 no 90.9 75.9 0.003 0.004 0.001 13 4 no 0.078 0 0
1 91 ASN QD 96 no 100.0 100.0 0.680 0.680 0.000 3 2 no 0.000 0 0
1 92 ARG QB 80 no 100.0 100.0 0.011 0.011 0.000 4 1 no 0.129 0 0
1 92 ARG QD 120 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 93 ILE QG 52 no 90.9 98.3 0.046 0.047 0.001 7 2 no 0.129 0 0
1 96 LEU QB 74 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.064 0 0
1 96 LEU QD 55 no 100.0 100.0 2.501 2.502 0.000 7 4 no 0.051 0 0
1 100 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.014 0 0
1 100 PRO QG 51 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.032 0 0
1 101 LYS QG 109 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0
1 102 ASP QB 73 no 100.0 99.8 0.192 0.193 0.000 4 0 no 0.032 0 0
1 103 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 LEU QD 4 no 100.0 99.7 4.231 4.246 0.014 31 2 no 0.211 0 0
1 108 GLN QE 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 110 PHE QB 58 no 63.6 100.0 0.069 0.069 0.000 6 0 no 0.000 0 0
1 111 LEU QD 14 no 100.0 99.9 3.212 3.214 0.002 19 3 no 0.187 0 0
1 112 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.028 0 0
1 116 ASP QB 37 no 45.5 17.4 0.001 0.005 0.004 10 5 no 0.093 0 0
1 119 LYS QB 117 no 100.0 100.0 0.001 0.001 0.000 2 1 no 0.044 0 0
1 119 LYS QG 53 no 13.6 96.5 0.101 0.105 0.004 7 3 no 0.099 0 0
1 120 PHE QB 32 no 100.0 100.0 0.006 0.006 0.000 10 2 no 0.102 0 0
1 124 TYR QB 63 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 129 VAL QG 3 no 100.0 99.9 9.216 9.225 0.010 32 7 no 0.182 0 0
1 130 ASP QB 106 no 95.5 60.3 0.001 0.001 0.001 2 0 no 0.076 0 0
1 132 MET QB 49 no 100.0 40.3 0.000 0.000 0.000 7 0 no 0.031 0 0
1 133 VAL QG 10 no 100.0 99.9 2.709 2.713 0.004 22 3 no 0.187 0 0
1 134 ARG QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 ARG QG 119 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.061 0 0
1 139 GLN QB 93 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.025 0 0
1 139 GLN QG 59 no 22.7 96.6 0.167 0.173 0.006 6 2 no 0.116 0 0
1 140 PHE QB 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.017 0 0
1 141 GLN QB 70 no 4.5 83.0 0.037 0.045 0.008 4 0 no 0.101 0 0
1 142 ASP QB 103 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.093 0 0
1 143 SER QB 23 no 86.4 99.6 1.858 1.865 0.007 14 7 no 0.181 0 0
1 145 LEU QD 6 no 100.0 97.5 2.057 2.109 0.052 26 12 no 0.245 0 0
1 148 VAL QG 13 no 81.8 56.3 0.007 0.012 0.005 20 5 no 0.224 0 0
1 151 VAL QG 22 no 100.0 99.9 0.495 0.495 0.000 15 3 no 0.068 0 0
1 152 VAL QG 9 no 100.0 100.0 10.286 10.290 0.004 24 12 no 0.101 0 0
1 153 VAL QG 17 no 100.0 99.9 3.088 3.091 0.003 19 10 no 0.112 0 0
1 154 ASN QB 31 no 100.0 99.9 0.448 0.449 0.000 11 1 no 0.035 0 0
1 154 ASN QD 18 no 100.0 99.9 1.727 1.729 0.002 17 5 no 0.077 0 0
1 155 ASN QB 45 no 45.5 59.2 0.003 0.005 0.002 8 1 no 0.064 0 0
1 155 ASN QD 40 no 100.0 100.0 0.001 0.001 0.000 9 3 no 0.060 0 0
1 156 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 156 ARG QD 57 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.079 0 0
1 156 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 157 TYR QB 38 no 81.8 99.7 0.005 0.005 0.000 10 6 no 0.011 0 0
1 158 LEU QD 19 no 95.5 98.0 0.307 0.313 0.006 17 10 no 0.171 0 0
1 159 VAL QG 8 no 100.0 97.9 0.925 0.946 0.020 24 10 no 0.214 0 0
1 161 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 167 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.028 0 0
1 169 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.032 0 0
1 169 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.023 0 0
1 170 TYR QB 44 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.060 0 0
1 172 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 173 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 173 LEU QD 2 no 100.0 99.9 3.569 3.571 0.002 44 14 no 0.095 0 0
1 174 VAL QG 24 no 95.5 99.4 0.000 0.000 0.000 14 8 no 0.046 0 0
1 175 ASN QB 79 no 68.2 36.3 0.001 0.002 0.001 4 1 no 0.069 0 0
1 175 ASN QD 35 no 31.8 99.9 0.042 0.042 0.000 10 4 no 0.024 0 0
1 176 TYR QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 177 LEU QB 41 no 100.0 95.4 0.000 0.000 0.000 9 4 no 0.029 0 0
1 177 LEU QD 1 no 100.0 99.1 3.279 3.309 0.030 49 21 no 0.220 0 0
1 178 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 178 LEU QD 5 no 100.0 100.0 8.960 8.960 0.001 28 13 no 0.042 0 0
1 180 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 180 LEU QD 69 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.053 0 0
stop_
save_
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