NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
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378414 |
1h2o   |
5490 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1h2o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 144
_Stereo_assign_list.Swap_count 47
_Stereo_assign_list.Swap_percentage 32.6
_Stereo_assign_list.Deassign_count 27
_Stereo_assign_list.Deassign_percentage 18.8
_Stereo_assign_list.Model_count 24
_Stereo_assign_list.Total_e_low_states 23.115
_Stereo_assign_list.Total_e_high_states 162.010
_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 1 GLY QA 95 no 83.3 86.6 0.329 0.380 0.051 5 0 yes 1.064 1 1
1 2 VAL QG 4 no 66.7 80.0 8.569 10.714 2.145 15 2 yes 2.332 64 76
1 3 PHE QB 17 no 91.7 98.3 0.199 0.202 0.003 11 0 no 0.112 0 0
1 5 TYR QB 43 no 100.0 100.0 0.518 0.518 0.000 8 0 no 0.029 0 0
1 6 GLU QB 94 yes 79.2 81.6 1.406 1.723 0.317 5 0 yes 1.239 2 9
1 8 GLU QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PHE QB 42 yes 100.0 100.0 1.427 1.428 0.001 8 0 no 0.051 0 0
1 11 SER QB 51 no 50.0 35.9 0.426 1.186 0.760 7 0 yes 1.423 12 24
1 12 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.037 0 0
1 13 ILE QG 75 no 62.5 0.4 0.002 0.569 0.567 6 0 yes 1.077 2 18
1 16 PRO QB 116 no 100.0 99.6 0.595 0.597 0.002 4 0 no 0.076 0 0
1 16 PRO QD 115 no 100.0 100.0 0.102 0.102 0.000 4 0 no 0.009 0 0
1 17 ARG QB 93 no 16.7 49.2 0.004 0.008 0.004 5 0 no 0.232 0 0
1 18 LEU QB 92 yes 95.8 91.1 0.307 0.337 0.030 5 0 no 0.848 0 1
1 18 LEU QD 50 no 66.7 76.7 1.286 1.678 0.392 7 0 yes 1.018 4 9
1 19 PHE QB 3 yes 100.0 99.4 0.289 0.290 0.002 15 0 no 0.063 0 0
1 20 LYS QB 74 no 100.0 99.7 0.027 0.027 0.000 6 0 no 0.493 0 0
1 22 PHE QB 24 yes 100.0 99.9 0.469 0.469 0.000 10 0 no 0.073 0 0
1 23 VAL QG 6 yes 100.0 100.0 6.432 6.433 0.000 14 0 no 0.048 0 0
1 24 LEU QB 91 yes 100.0 100.0 1.064 1.064 0.000 5 0 no 0.022 0 0
1 24 LEU QD 126 yes 100.0 100.0 1.492 1.492 0.000 3 0 no 0.037 0 0
1 25 ASP QB 114 yes 100.0 99.7 0.723 0.726 0.002 4 0 no 0.076 0 0
1 27 ASP QB 90 no 87.5 86.6 0.435 0.502 0.067 5 0 no 0.617 0 4
1 28 ASN QB 35 no 62.5 41.1 0.369 0.897 0.528 9 4 yes 1.316 9 9
1 28 ASN QD 44 no 100.0 99.2 0.354 0.357 0.003 8 4 no 0.049 0 0
1 29 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 29 LEU QD 49 yes 91.7 90.6 3.316 3.660 0.344 7 0 yes 1.504 3 6
1 30 VAL QG 89 no 58.3 75.0 5.000 6.663 1.663 5 0 yes 2.667 34 42
1 31 PRO QB 144 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 PRO QD 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LYS QB 88 no 58.3 95.3 0.621 0.652 0.031 5 0 yes 1.647 6 7
1 33 ILE QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 35 PRO QD 125 yes 100.0 100.0 1.441 1.441 0.000 3 0 no 0.042 0 0
1 36 GLN QB 110 no 62.5 10.9 0.000 0.003 0.002 4 0 no 0.084 0 0
1 36 GLN QE 18 no 0.0 0.0 0.000 0.192 0.192 11 6 no 0.359 0 0
1 36 GLN QG 56 no 100.0 100.0 0.012 0.012 0.000 7 4 no 0.261 0 0
1 38 ILE QG 87 yes 75.0 88.3 0.424 0.481 0.056 5 0 no 0.562 0 2
1 39 LYS QB 73 yes 95.8 80.0 0.209 0.261 0.052 6 0 yes 1.077 1 1
1 40 HIS QB 109 no 100.0 100.0 0.436 0.436 0.000 4 0 no 0.000 0 0
1 41 SER QB 72 yes 91.7 83.9 0.917 1.094 0.177 6 0 yes 1.596 2 2
1 42 GLU QB 41 no 100.0 100.0 0.271 0.271 0.000 8 0 no 0.020 0 0
1 45 TRP QB 13 no 100.0 100.0 0.965 0.965 0.000 12 0 no 0.005 0 0
1 46 GLY QA 30 yes 100.0 100.0 3.710 3.710 0.001 9 0 no 0.030 0 0
1 47 ASP QB 71 yes 75.0 75.8 0.341 0.450 0.109 6 0 no 0.694 0 6
1 48 GLY QA 86 no 100.0 100.0 0.086 0.086 0.000 5 0 no 0.295 0 0
1 49 GLY QA 124 no 100.0 100.0 0.039 0.039 0.000 3 0 no 0.000 0 0
1 50 PRO QB 123 yes 100.0 99.1 0.510 0.514 0.005 3 0 no 0.068 0 0
1 50 PRO QD 122 yes 100.0 100.0 2.597 2.598 0.001 3 0 no 0.052 0 0
1 51 GLY QA 108 no 100.0 100.0 0.081 0.081 0.000 4 0 no 0.289 0 0
1 54 LYS QB 85 no 100.0 94.9 0.199 0.210 0.011 5 0 no 0.124 0 0
1 55 LYS QB 84 no 83.3 91.4 1.660 1.815 0.156 5 0 yes 1.067 2 4
1 56 ILE QG 83 no 79.2 99.7 0.015 0.015 0.000 5 0 no 0.017 0 0
1 58 PHE QB 40 no 100.0 100.0 0.244 0.244 0.000 8 0 no 0.021 0 0
1 59 GLY QA 107 no 95.8 97.6 0.055 0.057 0.001 4 0 no 0.142 0 0
1 60 GLU QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLN QE 139 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 63 GLN QG 138 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 64 TYR QB 70 yes 87.5 89.7 1.746 1.948 0.201 6 0 yes 1.407 3 3
1 65 GLY QA 69 yes 75.0 96.7 0.106 0.110 0.004 6 0 no 0.159 0 0
1 67 VAL QG 1 no 100.0 100.0 8.163 8.165 0.003 21 2 no 0.063 0 0
1 68 LYS QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 HIS QB 68 no 100.0 100.0 0.005 0.005 0.000 6 0 no 0.000 0 0
1 70 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.061 0 0
1 71 ILE QG 29 no 100.0 99.6 0.278 0.279 0.001 9 0 no 0.060 0 0
1 72 ASP QB 66 yes 100.0 98.4 0.183 0.186 0.003 6 0 no 0.090 0 0
1 74 ILE QG 65 yes 75.0 44.7 0.147 0.330 0.182 6 0 yes 1.190 1 6
1 75 ASP QB 16 no 100.0 100.0 0.317 0.317 0.000 11 0 no 0.023 0 0
1 76 LYS QG 82 yes 100.0 100.0 0.206 0.206 0.000 5 0 no 0.000 0 0
1 77 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.025 0 0
1 78 ASN QB 34 yes 91.7 87.8 1.568 1.785 0.217 9 4 no 0.889 0 8
1 78 ASN QD 2 no 100.0 46.6 0.285 0.612 0.327 18 6 no 0.598 0 2
1 79 TYR QB 28 no 75.0 66.6 0.287 0.432 0.144 9 0 no 0.812 0 6
1 80 SER QB 48 no 95.8 94.9 2.175 2.292 0.117 7 0 yes 1.627 1 1
1 81 TYR QB 39 no 100.0 99.9 1.958 1.959 0.001 8 0 no 0.067 0 0
1 82 SER QB 143 no 75.0 25.0 0.010 0.039 0.029 1 0 no 0.894 0 1
1 83 TYR QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LEU QB 81 yes 100.0 100.0 0.234 0.234 0.000 5 0 no 0.011 0 0
1 85 LEU QD 12 no 58.3 65.8 1.563 2.374 0.811 12 0 yes 1.457 11 13
1 86 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 87 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 88 GLY QA 32 yes 100.0 100.0 2.651 2.651 0.000 9 2 no 0.026 0 0
1 89 ASP QB 105 yes 91.7 89.6 1.167 1.303 0.136 4 0 yes 1.275 2 2
1 91 LEU QB 79 yes 87.5 81.7 0.627 0.767 0.140 5 0 no 0.867 0 6
1 91 LEU QD 11 no 87.5 91.9 4.419 4.809 0.390 12 0 yes 1.289 5 9
1 95 LEU QB 63 yes 87.5 76.5 1.254 1.639 0.385 6 0 yes 1.429 3 9
1 95 LEU QD 23 no 70.8 72.8 5.712 7.843 2.131 10 0 yes 1.991 20 30
1 96 GLU QB 78 no 54.2 24.1 0.352 1.461 1.109 5 0 yes 1.572 11 21
1 97 LYS QB 104 no 100.0 100.0 0.751 0.751 0.000 4 0 no 0.030 0 0
1 97 LYS QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ILE QG 103 yes 87.5 82.7 0.810 0.979 0.169 4 0 yes 1.145 3 3
1 99 SER QB 27 yes 95.8 94.6 0.825 0.872 0.047 9 0 no 0.969 0 1
1 100 TYR QB 10 no 100.0 99.9 0.816 0.817 0.001 12 0 no 0.057 0 0
1 101 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 101 GLU QG 142 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 103 LYS QB 141 yes 100.0 100.0 0.834 0.834 0.000 1 0 no 0.063 0 0
1 104 LEU QB 121 yes 100.0 100.0 0.288 0.288 0.000 3 0 no 0.000 0 0
1 104 LEU QD 5 yes 100.0 100.0 15.878 15.881 0.003 14 0 no 0.084 0 0
1 105 VAL QG 38 no 100.0 100.0 8.071 8.071 0.000 8 0 no 0.000 0 0
1 107 SER QB 7 yes 100.0 15.1 0.130 0.858 0.728 13 5 no 0.167 0 0
1 108 PRO QD 118 yes 91.7 99.9 0.726 0.727 0.001 4 2 no 0.106 0 0
1 109 SER QB 120 no 4.2 99.0 0.022 0.022 0.000 3 0 no 0.072 0 0
1 110 GLY QA 102 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.045 0 0
1 111 GLY QA 37 yes 87.5 97.3 0.565 0.581 0.016 8 0 no 0.395 0 0
1 113 ILE QG 25 no 83.3 98.6 0.107 0.109 0.002 10 3 no 0.167 0 0
1 114 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.028 0 0
1 115 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 SER QB 47 no 66.7 7.6 0.027 0.358 0.331 7 0 yes 1.139 5 8
1 119 HIS QB 31 yes 100.0 25.8 1.964 7.615 5.651 9 2 no 0.026 0 0
1 120 TYR QB 22 yes 100.0 99.4 0.520 0.524 0.003 10 0 no 0.110 0 0
1 121 HIS QB 21 no 100.0 100.0 0.241 0.241 0.000 10 0 no 0.019 0 0
1 123 LYS QB 100 yes 100.0 100.0 0.103 0.103 0.000 4 0 no 0.000 0 0
1 124 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 ASN QB 55 no 95.8 79.6 0.010 0.012 0.003 7 4 no 0.344 0 0
1 125 ASN QD 54 no 100.0 100.0 0.289 0.289 0.000 7 4 no 0.011 0 0
1 126 VAL QG 61 no 87.5 100.0 0.141 0.141 0.000 6 0 no 0.014 0 0
1 128 ILE QG 26 no 62.5 45.7 0.832 1.822 0.990 9 0 yes 1.544 15 34
1 129 LYS QB 46 no 95.8 96.2 1.260 1.310 0.050 7 0 no 0.845 0 2
1 130 GLU QB 130 yes 100.0 99.8 0.696 0.697 0.001 2 0 no 0.043 0 0
1 133 VAL QG 20 no 50.0 46.3 0.830 1.792 0.962 10 0 yes 1.728 19 36
1 136 GLY QA 60 no 100.0 98.6 0.011 0.011 0.000 6 0 no 0.270 0 0
1 137 LYS QG 129 no 33.3 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
1 138 GLU QG 52 no 29.2 74.5 0.042 0.056 0.014 7 3 no 0.475 0 0
1 139 LYS QG 119 no 62.5 98.6 0.009 0.009 0.000 3 0 no 0.039 0 0
1 142 ASN QB 33 no 100.0 100.0 1.372 1.372 0.000 9 4 no 0.026 0 0
1 142 ASN QD 8 no 33.3 79.7 0.056 0.071 0.014 13 7 no 0.475 0 0
1 143 LEU QB 45 no 100.0 100.0 1.207 1.207 0.000 7 0 no 0.033 0 0
1 143 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 144 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 146 LEU QB 97 no 100.0 100.0 1.188 1.189 0.000 4 0 no 0.018 0 0
1 146 LEU QD 117 yes 75.0 93.8 0.180 0.192 0.012 4 2 no 0.359 0 0
1 147 ILE QG 76 no 100.0 100.0 0.113 0.113 0.000 5 0 no 0.002 0 0
1 151 LEU QB 58 yes 100.0 100.0 1.017 1.017 0.000 6 0 no 0.016 0 0
1 151 LEU QD 15 no 100.0 99.9 5.434 5.437 0.003 11 0 no 0.085 0 0
1 152 LYS QB 96 yes 95.8 94.7 0.899 0.949 0.051 4 0 no 0.789 0 2
1 153 GLY QA 57 no 100.0 99.6 0.086 0.086 0.000 6 0 no 0.046 0 0
1 154 HIS QB 9 no 100.0 100.0 0.389 0.389 0.000 12 0 no 0.000 0 0
1 155 PRO QB 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 155 PRO QD 36 yes 100.0 100.0 1.839 1.839 0.000 8 0 no 0.037 0 0
1 156 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 TYR QB 19 yes 100.0 99.9 2.344 2.346 0.001 10 0 no 0.063 0 0
1 159 ASN QB 53 yes 95.8 92.8 0.580 0.625 0.045 7 4 yes 1.020 1 1
1 159 ASN QD 14 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.116 0 0
stop_
save_
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