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 |
|
|
495639 |
2l75   |
17344 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l75
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_Stereo_assign_list.Swap_count 20
_Stereo_assign_list.Swap_percentage 21.3
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 23.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 121.059
_Stereo_assign_list.Total_e_high_states 362.021
_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 8 HIS QB 57 no 50.0 58.4 0.282 0.483 0.201 5 1 yes 1.245 6 7
1 9 MET QB 56 no 95.0 99.9 0.688 0.689 0.001 5 0 no 0.104 0 0
1 9 MET QG 55 yes 75.0 96.6 4.074 4.216 0.142 5 0 no 0.758 0 5
1 10 GLU QB 93 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 GLU QG 48 no 100.0 89.6 0.099 0.111 0.011 6 3 no 0.431 0 0
1 11 PHE QB 16 no 60.0 38.1 0.160 0.420 0.260 12 6 no 0.260 0 0
1 11 PHE QD 7 no 60.0 33.7 14.583 43.274 28.692 18 7 yes 3.953 116 143
1 11 PHE QE 19 no 60.0 35.0 8.812 25.168 16.356 10 7 yes 3.718 84 86
1 12 CYS QB 15 no 100.0 27.9 0.945 3.381 2.436 13 2 no 0.052 0 0
1 13 ARG QB 45 yes 85.0 94.5 0.116 0.122 0.007 6 2 no 0.338 0 0
1 13 ARG QD 47 no 45.0 81.2 2.568 3.164 0.596 6 3 yes 1.077 2 14
1 13 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 VAL QG 8 no 100.0 95.8 11.612 12.119 0.507 17 9 no 0.187 0 0
1 15 CYS QB 41 no 95.0 80.7 0.148 0.183 0.035 6 1 no 0.303 0 0
1 16 LYS QB 40 no 60.0 81.4 1.523 1.871 0.347 6 1 yes 0.715 0 11
1 16 LYS QD 51 no 75.0 19.0 2.890 15.243 12.353 6 4 no 0.507 0 1
1 16 LYS QE 81 no 35.0 1.0 0.044 4.427 4.383 2 2 yes 1.053 1 1
1 16 LYS QG 59 yes 85.0 12.9 1.887 14.679 12.793 5 3 no 0.199 0 0
1 17 ASP QB 37 no 20.0 18.0 0.050 0.280 0.229 6 0 yes 1.551 1 2
1 18 GLY QA 26 yes 100.0 100.0 0.817 0.817 0.000 8 4 no 0.000 0 0
1 19 GLY QA 36 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 20 GLU QB 77 no 100.0 99.7 0.016 0.016 0.000 2 0 no 0.361 0 0
1 20 GLU QG 76 no 65.0 100.0 0.075 0.075 0.000 2 0 no 0.000 0 0
1 21 LEU QB 24 no 100.0 92.7 0.365 0.394 0.029 8 2 no 0.213 0 0
1 21 LEU QD 1 no 55.0 13.2 3.020 22.829 19.808 55 22 yes 2.728 126 157
1 22 LEU QB 39 no 100.0 97.2 0.156 0.161 0.004 6 1 no 0.116 0 0
1 22 LEU QD 2 yes 100.0 92.9 19.559 21.063 1.504 46 14 yes 1.781 4 4
1 23 CYS QB 44 no 30.0 90.9 0.006 0.006 0.001 6 2 no 0.058 0 0
1 24 CYS QB 14 no 100.0 100.0 0.123 0.123 0.000 13 1 no 0.019 0 0
1 25 ASP QB 23 no 60.0 40.4 0.587 1.453 0.866 8 2 yes 1.205 4 11
1 27 CYS QB 35 no 100.0 94.5 0.132 0.140 0.008 6 0 no 0.121 0 0
1 28 PRO QB 34 no 60.0 99.4 0.095 0.096 0.001 6 0 no 0.090 0 0
1 28 PRO QD 28 yes 95.0 97.6 0.132 0.135 0.003 7 1 no 0.134 0 0
1 28 PRO QG 80 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.056 0 0
1 29 SER QB 46 no 50.0 47.0 0.842 1.790 0.948 6 3 yes 1.781 11 22
1 30 SER QB 5 no 50.0 11.9 0.213 1.790 1.577 20 6 yes 1.485 10 16
1 31 TYR QB 11 yes 100.0 100.0 1.859 1.859 0.000 15 6 no 0.000 0 0
1 31 TYR QD 13 no 100.0 96.6 37.850 39.201 1.352 14 7 yes 1.809 10 10
1 31 TYR QE 12 no 100.0 97.5 55.608 57.037 1.430 15 8 yes 1.780 8 18
1 32 HIS QB 30 no 100.0 23.1 0.356 1.541 1.185 7 2 no 0.000 0 0
1 33 ILE QG 54 no 100.0 99.5 0.538 0.541 0.003 5 0 no 0.085 0 0
1 34 HIS QB 33 no 55.0 46.9 0.178 0.381 0.202 6 0 yes 0.772 0 15
1 35 CYS QB 9 no 100.0 97.5 0.705 0.723 0.018 16 4 no 0.178 0 0
1 36 LEU QB 27 no 100.0 99.6 0.602 0.605 0.002 7 0 no 0.083 0 0
1 36 LEU QD 3 no 100.0 96.0 26.505 27.619 1.114 32 12 no 0.448 0 0
1 37 ASN QB 50 no 90.0 85.2 0.042 0.049 0.007 6 4 no 0.258 0 0
1 37 ASN QD 52 yes 95.0 97.8 0.871 0.890 0.020 6 5 no 0.448 0 0
1 38 PRO QB 75 no 0.0 0.0 0.000 0.134 0.134 2 0 no 0.402 0 0
1 39 PRO QB 32 yes 100.0 100.0 2.262 2.263 0.001 6 0 no 0.076 0 0
1 39 PRO QD 91 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.238 0 0
1 39 PRO QG 74 no 100.0 99.7 0.820 0.822 0.003 2 0 no 0.096 0 0
1 40 LEU QB 38 yes 100.0 98.4 0.862 0.876 0.014 6 1 no 0.195 0 0
1 40 LEU QD 6 no 80.0 61.3 8.638 14.086 5.448 20 8 yes 2.359 20 27
1 41 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QD 22 no 100.0 99.8 0.272 0.272 0.000 8 2 no 0.063 0 0
1 42 GLU QB 72 no 65.0 49.7 0.125 0.251 0.126 2 0 yes 0.763 0 11
1 42 GLU QG 90 yes 85.0 60.1 0.189 0.314 0.125 1 0 no 0.993 0 3
1 43 ILE QG 58 no 70.0 34.9 0.172 0.495 0.322 5 3 no 0.195 0 0
1 44 PRO QB 61 yes 100.0 90.9 0.850 0.935 0.086 4 1 no 0.123 0 0
1 44 PRO QD 10 yes 100.0 74.1 1.767 2.385 0.618 15 6 no 0.142 0 0
1 44 PRO QG 20 yes 100.0 99.9 2.262 2.264 0.002 9 3 no 0.089 0 0
1 45 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 45 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 46 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 47 GLU QB 62 yes 100.0 93.2 1.174 1.259 0.085 4 2 no 0.048 0 0
1 47 GLU QG 43 no 70.0 89.1 0.163 0.183 0.020 6 2 no 0.247 0 0
1 48 TRP QB 18 yes 100.0 89.6 0.109 0.122 0.013 10 3 no 0.159 0 0
1 49 LEU QB 29 no 100.0 44.6 0.387 0.868 0.481 7 2 no 0.085 0 0
1 49 LEU QD 4 no 95.0 82.6 12.631 15.285 2.654 29 9 yes 2.870 9 18
1 50 CYS QB 21 no 100.0 100.0 0.785 0.785 0.000 8 2 no 0.000 0 0
1 51 PRO QB 79 no 10.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 51 PRO QD 42 no 60.0 60.0 0.080 0.134 0.054 6 2 no 0.413 0 0
1 51 PRO QG 94 yes 100.0 100.0 0.215 0.215 0.000 1 1 no 0.000 0 0
1 52 ARG QB 31 yes 75.0 87.7 1.095 1.248 0.153 6 0 no 0.987 0 3
1 52 ARG QD 64 no 60.0 77.1 1.293 1.678 0.385 3 1 yes 1.586 10 18
1 52 ARG QG 89 no 85.0 81.6 0.053 0.065 0.012 1 0 no 0.495 0 0
1 53 CYS QB 17 no 100.0 93.0 0.137 0.148 0.010 11 2 no 0.117 0 0
1 55 CYS QB 78 no 50.0 67.8 0.163 0.241 0.078 2 1 no 0.650 0 2
1 56 PRO QD 60 no 80.0 70.6 0.691 0.980 0.288 4 1 yes 1.001 1 6
1 56 PRO QG 88 no 50.0 99.9 0.239 0.239 0.000 1 0 no 0.036 0 0
1 58 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 61 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 61 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 2 ARG QB 70 no 30.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
2 2 ARG QD 69 no 20.0 96.0 0.018 0.018 0.001 2 0 no 0.120 0 0
2 2 ARG QG 84 no 25.0 88.2 0.059 0.067 0.008 1 0 no 0.371 0 0
2 4 LYS QB 25 no 100.0 28.6 0.015 0.052 0.037 8 4 no 0.336 0 0
2 4 LYS QE 49 yes 100.0 99.1 0.522 0.527 0.005 6 4 no 0.098 0 0
2 4 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 5 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 5 GLN QG 53 no 50.0 65.7 0.375 0.571 0.196 5 0 yes 1.688 4 8
2 8 ARG QB 68 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 ARG QD 67 yes 95.0 74.5 0.795 1.066 0.271 2 0 yes 2.318 1 1
stop_
save_
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