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 |
|
|
399948 |
1uhp   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1uhp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 106
_Stereo_assign_list.Swap_count 38
_Stereo_assign_list.Swap_percentage 35.8
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 13.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 45.311
_Stereo_assign_list.Total_e_high_states 321.342
_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 GLY QA 80 no 90.0 97.7 1.803 1.845 0.042 6 0 no 0.730 0 1
1 8 LYS QB 67 no 45.0 99.9 0.180 0.180 0.000 7 1 no 0.036 0 0
1 8 LYS QG 86 yes 90.0 81.1 0.147 0.182 0.034 5 0 no 0.751 0 1
1 10 LEU QD 30 no 40.0 19.1 0.992 5.185 4.193 13 3 yes 2.495 32 42
1 12 LEU QD 6 no 100.0 99.7 23.116 23.175 0.059 26 10 no 0.213 0 0
1 13 VAL QG 15 no 65.0 24.5 0.899 3.668 2.769 18 6 yes 1.971 18 54
1 14 LEU QB 59 yes 100.0 100.0 2.485 2.485 0.000 9 3 no 0.041 0 0
1 14 LEU QD 14 yes 100.0 99.9 9.752 9.757 0.005 19 8 no 0.109 0 0
1 15 HIS QB 71 no 100.0 99.8 2.744 2.751 0.007 7 2 no 0.108 0 0
1 16 ARG QB 51 no 80.0 92.6 0.376 0.406 0.030 11 5 no 0.437 0 0
1 16 ARG QD 54 yes 75.0 14.0 0.307 2.187 1.880 10 7 no 0.356 0 0
1 16 ARG QG 49 yes 85.0 65.1 0.154 0.236 0.082 11 3 no 0.693 0 3
1 17 ASP QB 29 no 100.0 74.0 1.907 2.576 0.669 14 10 no 0.035 0 0
1 19 GLY QA 101 yes 100.0 99.3 1.862 1.875 0.013 2 2 no 0.356 0 0
1 21 LEU QB 47 no 100.0 99.8 0.115 0.115 0.000 11 2 no 0.063 0 0
1 21 LEU QD 13 no 100.0 99.6 7.409 7.436 0.026 19 7 no 0.322 0 0
1 22 GLY QA 44 yes 100.0 68.7 0.133 0.193 0.060 12 5 no 0.272 0 0
1 23 PHE QB 17 yes 100.0 63.5 1.483 2.334 0.851 18 8 no 0.134 0 0
1 24 ASN QB 43 no 100.0 99.7 1.237 1.241 0.004 12 5 no 0.205 0 0
1 24 ASN QD 100 no 35.0 100.0 0.280 0.280 0.000 2 0 no 0.000 0 0
1 25 ILE QG 37 yes 100.0 100.0 1.722 1.722 0.000 12 0 no 0.000 0 0
1 26 ILE QG 21 yes 100.0 43.2 1.247 2.888 1.641 15 6 no 0.064 0 0
1 27 GLY QA 99 yes 95.0 85.3 0.456 0.534 0.078 2 0 yes 1.252 1 1
1 28 GLY QA 85 no 35.0 81.8 0.018 0.022 0.004 5 0 no 0.131 0 0
1 29 ARG QB 73 no 95.0 80.5 0.343 0.426 0.083 7 3 no 0.553 0 1
1 30 PRO QD 72 no 100.0 99.9 0.086 0.086 0.000 7 3 no 0.553 0 2
1 30 PRO QG 98 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.124 0 0
1 31 SER QB 94 yes 80.0 78.8 0.141 0.179 0.038 3 0 no 0.694 0 1
1 32 VAL QG 93 no 80.0 49.7 0.001 0.003 0.001 3 0 no 0.098 0 0
1 33 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 SER QB 103 no 50.0 31.4 0.008 0.027 0.019 1 0 no 0.260 0 0
1 40 SER QB 102 no 40.0 82.8 0.009 0.011 0.002 1 0 no 0.195 0 0
1 41 GLU QB 89 no 30.0 75.1 0.004 0.005 0.001 4 0 no 0.125 0 0
1 42 GLY QA 61 no 100.0 100.0 1.413 1.414 0.000 8 0 no 0.046 0 0
1 43 ILE QG 38 yes 100.0 100.0 0.121 0.121 0.000 12 1 no 0.000 0 0
1 44 PHE QB 26 yes 100.0 99.8 2.426 2.431 0.005 14 4 no 0.104 0 0
1 45 VAL QG 4 yes 100.0 99.1 23.881 24.086 0.205 32 11 no 0.487 0 0
1 46 SER QB 25 yes 100.0 100.0 2.779 2.780 0.001 14 3 no 0.064 0 0
1 47 LYS QB 20 yes 90.0 69.5 2.697 3.881 1.185 16 6 no 0.487 0 0
1 47 LYS QG 57 no 45.0 79.6 0.006 0.007 0.001 9 1 no 0.205 0 0
1 48 ILE QG 28 yes 100.0 99.9 2.373 2.375 0.002 14 5 no 0.138 0 0
1 49 VAL QG 8 no 70.0 52.8 4.289 8.125 3.836 23 7 yes 2.319 27 43
1 51 SER QB 90 yes 95.0 71.6 1.477 2.062 0.585 4 2 yes 1.139 1 2
1 52 GLY QA 55 yes 100.0 63.8 2.722 4.266 1.544 10 9 yes 1.518 1 1
1 53 PRO QB 64 yes 100.0 100.0 0.866 0.866 0.000 8 4 no 0.035 0 0
1 53 PRO QD 23 no 90.0 97.6 0.676 0.693 0.017 15 10 no 0.029 0 0
1 53 PRO QG 50 yes 100.0 56.2 2.123 3.778 1.655 11 5 no 0.250 0 0
1 56 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 58 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 59 GLY QA 82 no 60.0 11.8 0.004 0.035 0.031 6 2 no 0.256 0 0
1 60 LEU QB 27 yes 100.0 99.4 1.602 1.612 0.010 14 5 no 0.153 0 0
1 60 LEU QD 1 no 100.0 87.1 16.192 18.581 2.389 48 28 no 0.213 0 0
1 61 GLN QB 70 yes 100.0 99.9 0.367 0.368 0.000 7 2 no 0.064 0 0
1 61 GLN QE 84 no 100.0 0.0 0.000 0.480 0.480 6 4 no 0.009 0 0
1 61 GLN QG 79 no 65.0 98.5 0.005 0.005 0.000 6 0 no 0.026 0 0
1 62 ILE QG 60 no 100.0 100.0 0.286 0.286 0.000 8 0 no 0.000 0 0
1 63 HIS QB 91 no 45.0 100.0 0.012 0.012 0.000 3 0 no 0.000 0 0
1 64 ASP QB 11 no 70.0 44.1 0.564 1.278 0.714 21 10 yes 0.904 0 32
1 65 ARG QB 18 yes 100.0 99.9 0.866 0.867 0.000 17 4 no 0.064 0 0
1 65 ARG QD 33 yes 100.0 69.9 3.344 4.787 1.443 13 5 no 0.042 0 0
1 65 ARG QG 36 no 40.0 91.7 0.020 0.022 0.002 12 0 no 0.116 0 0
1 66 ILE QG 24 no 100.0 99.8 1.519 1.522 0.003 14 3 no 0.064 0 0
1 67 ILE QG 12 no 100.0 99.6 2.063 2.071 0.008 19 5 no 0.111 0 0
1 68 GLU QB 65 no 100.0 99.8 0.884 0.886 0.002 7 0 no 0.127 0 0
1 68 GLU QG 41 yes 100.0 99.5 0.192 0.193 0.001 12 2 no 0.077 0 0
1 69 VAL QG 2 no 100.0 99.9 27.737 27.753 0.016 45 12 no 0.163 0 0
1 70 ASN QB 34 no 100.0 89.9 0.002 0.003 0.000 13 6 no 0.095 0 0
1 70 ASN QD 9 no 100.0 95.1 0.407 0.427 0.021 22 8 no 0.458 0 0
1 71 GLY QA 96 no 100.0 100.0 0.377 0.377 0.000 3 2 no 0.000 0 0
1 72 ARG QB 45 no 100.0 100.0 0.251 0.251 0.000 12 7 no 0.003 0 0
1 72 ARG QD 22 no 70.0 83.4 0.039 0.047 0.008 15 7 no 0.378 0 0
1 72 ARG QG 62 yes 100.0 98.7 0.210 0.213 0.003 8 2 no 0.233 0 0
1 73 ASP QB 78 no 65.0 68.2 0.299 0.438 0.139 6 0 yes 1.284 4 6
1 74 LEU QB 31 yes 100.0 100.0 2.096 2.096 0.000 13 4 no 0.042 0 0
1 74 LEU QD 3 no 100.0 99.5 22.723 22.843 0.120 39 13 no 0.040 0 0
1 75 SER QB 66 no 60.0 42.2 1.473 3.485 2.013 7 1 yes 1.709 15 22
1 76 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ARG QG 81 yes 100.0 89.9 3.859 4.294 0.435 6 1 no 0.009 0 0
1 79 HIS QB 77 yes 100.0 100.0 0.417 0.417 0.000 6 0 no 0.000 0 0
1 80 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 GLN QB 40 yes 100.0 100.0 0.494 0.494 0.000 12 2 no 0.000 0 0
1 81 GLN QE 87 yes 100.0 100.0 0.158 0.158 0.000 4 0 no 0.000 0 0
1 81 GLN QG 46 no 25.0 86.8 0.013 0.015 0.002 11 0 no 0.125 0 0
1 83 VAL QG 10 yes 100.0 99.8 30.526 30.577 0.052 21 1 no 0.572 0 2
1 86 PHE QB 52 no 100.0 99.9 0.253 0.253 0.000 10 0 no 0.029 0 0
1 87 LYS QB 39 no 45.0 1.1 0.004 0.363 0.359 12 2 no 0.670 0 6
1 87 LYS QE 83 no 50.0 37.0 0.274 0.740 0.466 6 4 yes 1.081 2 12
1 87 LYS QG 56 no 45.0 36.6 0.096 0.263 0.167 9 1 no 0.472 0 0
1 90 LYS QB 58 no 90.0 86.8 1.654 1.906 0.252 9 2 yes 1.157 2 4
1 91 GLU QB 75 no 100.0 100.0 0.363 0.363 0.000 6 0 no 0.035 0 0
1 91 GLU QG 42 no 65.0 0.1 0.001 1.116 1.115 12 3 no 0.014 0 0
1 92 PRO QB 74 no 50.0 1.9 0.003 0.165 0.161 7 4 no 0.000 0 0
1 92 PRO QG 95 no 90.0 76.6 0.312 0.407 0.095 3 2 no 0.000 0 0
1 93 ILE QG 48 yes 100.0 100.0 1.885 1.885 0.000 11 3 no 0.024 0 0
1 94 VAL QG 35 yes 80.0 72.2 5.068 7.021 1.953 12 0 yes 2.687 10 18
1 95 VAL QG 5 no 100.0 100.0 10.914 10.917 0.003 30 7 no 0.098 0 0
1 96 GLN QB 16 no 100.0 98.9 2.186 2.211 0.025 18 7 no 0.209 0 0
1 96 GLN QE 63 no 80.0 47.1 0.802 1.702 0.900 8 4 no 0.000 0 0
1 96 GLN QG 19 yes 100.0 77.1 0.364 0.473 0.108 16 4 no 0.640 0 5
1 97 VAL QG 7 yes 100.0 99.5 20.211 20.310 0.100 24 8 no 0.501 0 1
1 98 LEU QD 32 no 60.0 26.4 2.519 9.525 7.006 13 5 yes 2.131 26 57
1 99 ARG QD 53 no 45.0 15.0 0.539 3.591 3.051 10 4 yes 1.680 10 14
1 100 ARG QB 69 no 75.0 91.1 0.246 0.270 0.024 7 2 no 0.536 0 1
1 100 ARG QG 68 no 80.0 93.2 0.066 0.071 0.005 7 2 no 0.796 0 1
1 104 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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