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 |
|
|
611187 |
2n3y   |
25660 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n3y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 120
_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 2.282
_Stereo_assign_list.Total_e_high_states 212.162
_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 57 no 100.0 0.0 0.000 0.000 0.000 32 4 no 0.000 0 0
1 2 ASP QB 31 no 100.0 98.5 5.485 5.568 0.083 45 13 no 0.326 0 0
1 3 VAL QG 7 no 100.0 96.4 0.475 0.493 0.018 81 17 no 0.119 0 0
1 4 GLU QB 82 no 100.0 97.6 2.257 2.313 0.055 24 0 no 0.195 0 0
1 4 GLU QG 81 no 95.0 2.3 0.000 0.005 0.005 24 0 no 0.153 0 0
1 5 LYS QG 58 no 95.0 98.8 0.710 0.719 0.009 32 5 no 0.138 0 0
1 6 GLY QA 9 no 100.0 98.3 0.417 0.425 0.007 77 25 no 0.098 0 0
1 7 LYS QB 47 no 85.0 59.8 0.018 0.031 0.012 36 4 no 0.170 0 0
1 8 LYS QG 115 no 100.0 13.4 0.000 0.001 0.001 11 0 no 0.089 0 0
1 9 ILE QG 94 no 100.0 99.6 0.777 0.780 0.003 21 0 no 0.071 0 0
1 10 PHE QB 12 no 100.0 100.0 0.018 0.018 0.000 72 27 no 0.192 0 0
1 10 PHE QD 61 no 90.0 98.3 0.180 0.183 0.003 32 12 no 0.155 0 0
1 10 PHE QE 110 no 25.0 70.6 0.044 0.063 0.018 16 14 no 0.192 0 0
1 11 ILE QG 95 no 100.0 99.2 0.967 0.975 0.008 20 0 no 0.120 0 0
1 12 MET QB 52 no 100.0 70.4 0.074 0.105 0.031 34 8 no 0.178 0 0
1 12 MET QG 77 no 75.0 13.6 0.003 0.020 0.018 27 8 no 0.160 0 0
1 13 LYS QB 40 no 90.0 99.3 0.550 0.554 0.004 40 9 no 0.166 0 0
1 13 LYS QE 63 no 100.0 0.0 0.000 0.001 0.001 31 15 no 0.072 0 0
1 13 LYS QG 78 no 30.0 99.6 0.027 0.027 0.000 25 8 no 0.033 0 0
1 14 CYS QB 18 no 100.0 97.8 4.273 4.371 0.097 64 25 no 0.237 0 0
1 15 SER QB 29 no 100.0 98.2 0.731 0.745 0.014 49 11 no 0.176 0 0
1 16 GLN QB 49 no 95.0 97.4 2.026 2.080 0.054 36 21 no 0.230 0 0
1 16 GLN QE 80 no 95.0 99.9 5.222 5.226 0.003 25 20 no 0.145 0 0
1 16 GLN QG 66 no 10.0 100.0 0.024 0.024 0.000 30 14 no 0.000 0 0
1 17 CYS QB 11 no 100.0 99.9 7.081 7.088 0.006 73 20 no 0.121 0 0
1 18 HIS QB 13 no 100.0 97.9 0.569 0.581 0.012 67 26 no 0.170 0 0
1 20 VAL QG 2 no 100.0 100.0 13.194 13.195 0.001 119 41 no 0.063 0 0
1 21 GLU QB 30 no 95.0 99.9 1.961 1.963 0.002 46 14 no 0.075 0 0
1 22 LYS QB 50 no 60.0 100.0 0.437 0.437 0.000 35 5 no 0.000 0 0
1 22 LYS QG 62 no 40.0 94.3 0.009 0.010 0.001 31 5 no 0.072 0 0
1 23 GLY QA 105 no 95.0 99.8 0.378 0.378 0.001 16 0 no 0.044 0 0
1 24 GLY QA 53 no 45.0 95.9 0.370 0.386 0.016 34 15 no 0.185 0 0
1 25 LYS QB 89 no 90.0 98.3 0.693 0.705 0.012 22 8 no 0.238 0 0
1 26 HIS QB 54 no 100.0 0.0 0.000 0.016 0.016 33 4 no 0.174 0 0
1 27 LYS QB 70 no 55.0 97.4 0.292 0.299 0.008 28 1 no 0.152 0 0
1 27 LYS QD 101 no 40.0 99.2 1.011 1.019 0.008 17 1 no 0.118 0 0
1 29 GLY QA 41 no 100.0 99.7 2.633 2.641 0.008 39 12 no 0.149 0 0
1 30 PRO QD 120 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 31 ASN QB 65 no 10.0 100.0 0.006 0.006 0.000 30 8 no 0.000 0 0
1 31 ASN QD 10 no 100.0 98.8 3.195 3.235 0.039 77 35 no 0.253 0 0
1 32 LEU QB 19 no 75.0 96.1 0.766 0.797 0.031 59 31 no 0.253 0 0
1 32 LEU QD 1 no 100.0 99.8 3.875 3.882 0.008 169 92 no 0.108 0 0
1 33 HIS QB 32 no 25.0 98.6 0.179 0.182 0.003 44 14 no 0.123 0 0
1 34 GLY QA 46 no 100.0 99.8 0.589 0.590 0.001 37 10 no 0.059 0 0
1 35 LEU QB 3 no 100.0 100.0 0.890 0.890 0.000 105 52 no 0.019 0 0
1 35 LEU QD 6 no 85.0 94.4 0.564 0.597 0.033 83 34 no 0.140 0 0
1 36 PHE QB 34 no 100.0 99.3 1.086 1.094 0.007 42 19 no 0.168 0 0
1 37 GLY QA 86 no 55.0 100.0 0.289 0.289 0.000 23 6 no 0.000 0 0
1 38 ARG QD 73 no 85.0 99.2 3.238 3.263 0.026 28 10 no 0.225 0 0
1 38 ARG QG 68 no 35.0 100.0 0.364 0.364 0.000 29 8 no 0.019 0 0
1 39 LYS QB 60 no 100.0 99.1 4.308 4.346 0.038 32 8 no 0.201 0 0
1 41 GLY QA 106 no 15.0 100.0 0.038 0.038 0.000 16 2 no 0.000 0 0
1 42 GLN QB 84 no 25.0 100.0 0.092 0.092 0.000 24 10 no 0.000 0 0
1 42 GLN QE 56 no 80.0 99.8 3.720 3.729 0.009 33 18 no 0.174 0 0
1 42 GLN QG 79 no 100.0 99.1 4.112 4.149 0.037 25 15 no 0.215 0 0
1 44 PRO QB 119 no 75.0 100.0 0.224 0.224 0.000 2 0 no 0.012 0 0
1 45 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ASN QB 97 no 100.0 0.0 0.000 0.014 0.014 19 0 no 0.125 0 0
1 53 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 21 0 no 0.000 0 0
1 54 ASN QD 85 no 100.0 98.6 2.693 2.731 0.038 23 3 no 0.201 0 0
1 55 LYS QB 117 no 15.0 100.0 0.008 0.008 0.000 9 0 no 0.000 0 0
1 58 ILE QG 83 no 90.0 89.0 0.261 0.293 0.032 24 2 no 0.216 0 0
1 59 TRP QB 16 no 100.0 99.5 1.897 1.907 0.010 65 9 no 0.169 0 0
1 60 GLY QA 21 no 65.0 93.6 0.083 0.089 0.006 57 10 no 0.165 0 0
1 61 GLU QG 44 no 45.0 97.9 0.672 0.687 0.014 38 8 no 0.165 0 0
1 62 ASP QB 111 no 40.0 67.6 0.006 0.008 0.003 14 0 no 0.098 0 0
1 64 LEU QB 24 no 100.0 98.5 1.005 1.021 0.016 54 4 no 0.150 0 0
1 65 MET QB 35 no 95.0 97.9 0.697 0.711 0.015 41 14 no 0.174 0 0
1 65 MET QG 75 no 65.0 82.8 0.138 0.167 0.029 27 6 no 0.192 0 0
1 66 GLU QB 59 no 100.0 98.9 3.644 3.685 0.040 32 8 no 0.178 0 0
1 66 GLU QG 39 no 100.0 98.3 0.794 0.808 0.014 40 8 no 0.122 0 0
1 67 TYR QB 17 no 45.0 100.0 0.216 0.216 0.000 64 5 no 0.000 0 0
1 68 LEU QB 64 no 100.0 99.5 1.536 1.543 0.007 30 7 no 0.105 0 0
1 69 GLU QB 76 no 100.0 99.9 0.743 0.743 0.000 27 7 no 0.063 0 0
1 69 GLU QG 107 no 100.0 99.5 1.333 1.339 0.007 16 3 no 0.105 0 0
1 70 ASN QD 26 no 100.0 99.9 7.196 7.201 0.005 52 9 no 0.080 0 0
1 71 PRO QB 15 no 80.0 99.7 1.146 1.151 0.004 66 32 no 0.099 0 0
1 71 PRO QD 14 no 100.0 99.5 4.987 5.012 0.026 67 27 no 0.138 0 0
1 71 PRO QG 8 no 35.0 56.1 0.010 0.017 0.008 78 43 no 0.152 0 0
1 72 LYS QB 69 no 100.0 99.6 5.801 5.823 0.022 29 12 no 0.169 0 0
1 72 LYS QG 104 no 20.0 96.2 0.036 0.038 0.001 16 0 no 0.079 0 0
1 74 TYR QB 23 no 95.0 8.4 0.000 0.002 0.002 54 0 no 0.128 0 0
1 76 PRO QB 88 no 100.0 99.5 3.956 3.976 0.020 23 15 no 0.144 0 0
1 76 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 39 15 no 0.000 0 0
1 76 PRO QG 109 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 77 GLY QA 98 no 10.0 100.0 0.001 0.001 0.000 19 4 no 0.000 0 0
1 79 LYS QB 112 no 100.0 98.5 1.677 1.702 0.026 13 8 no 0.208 0 0
1 79 LYS QD 116 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0
1 79 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 17 17 no 0.000 0 0
1 79 LYS QG 108 no 45.0 99.9 0.916 0.917 0.001 16 11 no 0.069 0 0
1 80 MET QB 51 no 20.0 99.8 0.004 0.004 0.000 35 9 no 0.009 0 0
1 80 MET QG 22 no 25.0 98.4 0.119 0.121 0.002 57 37 no 0.095 0 0
1 81 ILE QG 92 no 100.0 89.2 0.088 0.098 0.011 21 0 no 0.127 0 0
1 82 PHE QB 28 no 95.0 99.7 0.407 0.408 0.001 51 18 no 0.087 0 0
1 84 GLY QA 43 no 10.0 82.2 0.007 0.009 0.002 39 17 no 0.119 0 0
1 85 ILE QG 33 no 100.0 99.0 1.075 1.086 0.011 43 6 no 0.170 0 0
1 87 LYS QB 67 no 45.0 92.2 0.143 0.155 0.012 29 0 no 0.245 0 0
1 87 LYS QG 91 no 100.0 99.5 1.338 1.345 0.007 21 0 no 0.114 0 0
1 88 LYS QB 100 no 35.0 89.8 0.017 0.019 0.002 17 0 no 0.091 0 0
1 89 GLU QG 113 no 60.0 97.2 0.145 0.149 0.004 12 0 no 0.169 0 0
1 90 GLU QB 90 no 100.0 99.0 2.729 2.756 0.028 21 0 no 0.230 0 0
1 90 GLU QG 96 no 90.0 99.1 1.368 1.381 0.013 19 0 no 0.163 0 0
1 91 ARG QB 71 no 20.0 97.6 0.022 0.022 0.001 28 6 no 0.051 0 0
1 91 ARG QD 27 no 70.0 99.0 0.468 0.472 0.005 52 12 no 0.192 0 0
1 91 ARG QG 72 no 30.0 89.3 0.018 0.020 0.002 28 10 no 0.079 0 0
1 94 LEU QB 25 no 100.0 99.7 3.908 3.921 0.013 52 6 no 0.104 0 0
1 95 ILE QG 99 no 100.0 99.1 4.530 4.573 0.042 17 0 no 0.182 0 0
1 97 TYR QB 4 no 100.0 100.0 1.137 1.137 0.000 85 32 no 0.015 0 0
1 97 TYR QD 5 no 100.0 98.7 34.541 35.013 0.471 85 45 no 0.478 0 0
1 97 TYR QE 37 no 100.0 97.3 14.834 15.244 0.410 41 21 no 0.478 0 0
1 98 LEU QB 45 no 85.0 82.8 0.161 0.195 0.034 37 10 no 0.182 0 0
1 98 LEU QD 20 no 100.0 100.0 12.414 12.418 0.003 59 32 no 0.103 0 0
1 99 LYS QB 55 no 100.0 98.8 0.412 0.417 0.005 33 7 no 0.111 0 0
1 99 LYS QD 87 no 100.0 99.6 1.795 1.803 0.008 23 7 no 0.119 0 0
1 99 LYS QG 36 no 35.0 96.7 0.008 0.008 0.000 41 18 no 0.036 0 0
1 100 LYS QB 48 no 100.0 96.6 1.888 1.954 0.067 36 6 no 0.326 0 0
1 100 LYS QG 114 no 30.0 100.0 0.013 0.013 0.000 11 0 no 0.000 0 0
1 103 ASN QB 74 no 100.0 100.0 1.960 1.961 0.001 27 6 no 0.074 0 0
1 103 ASN QD 38 no 100.0 93.3 0.025 0.027 0.002 41 22 no 0.198 0 0
1 104 GLU QB 103 no 95.0 100.0 2.413 2.413 0.001 16 0 no 0.057 0 0
stop_
save_
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