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 |
|
|
476924 |
2l1s   |
17104 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l1s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 101
_Stereo_assign_list.Swap_count 30
_Stereo_assign_list.Swap_percentage 29.7
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 20.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 67.914
_Stereo_assign_list.Total_e_high_states 244.682
_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 5 ILE QG 42 yes 100.0 99.9 0.540 0.541 0.001 12 2 no 0.060 0 0
1 6 ASP QB 22 no 75.0 58.9 0.278 0.472 0.194 15 2 no 0.351 0 0
1 7 GLN QB 45 no 100.0 99.5 1.066 1.072 0.005 12 3 no 0.130 0 0
1 7 GLN QE 35 no 50.0 60.9 0.147 0.241 0.094 13 4 no 0.599 0 2
1 7 GLN QG 25 no 100.0 99.5 2.253 2.265 0.012 14 1 no 0.423 0 0
1 8 TYR QB 10 no 100.0 86.0 1.652 1.921 0.269 21 4 no 0.060 0 0
1 10 LEU QB 37 no 100.0 99.7 1.497 1.501 0.004 13 5 no 0.094 0 0
1 10 LEU QD 5 no 85.0 88.0 13.482 15.327 1.845 32 16 yes 2.014 5 16
1 11 LYS QB 69 no 40.0 14.7 0.014 0.094 0.080 8 0 no 0.406 0 0
1 11 LYS QD 100 no 45.0 44.1 0.030 0.069 0.038 2 1 no 0.295 0 0
1 11 LYS QG 48 no 65.0 5.9 0.007 0.122 0.115 11 1 no 0.780 0 1
1 12 GLU QB 64 yes 100.0 98.7 0.430 0.436 0.006 9 2 no 0.084 0 0
1 12 GLU QG 55 yes 100.0 97.9 0.184 0.188 0.004 10 0 no 0.081 0 0
1 13 PHE QB 39 no 100.0 90.4 2.937 3.249 0.311 13 9 no 0.157 0 0
1 16 ASP QB 47 yes 95.0 28.8 2.665 9.262 6.597 11 1 yes 3.142 2 5
1 17 PHE QB 86 no 90.0 97.8 0.146 0.149 0.003 6 1 no 0.123 0 0
1 17 PHE QD 79 yes 90.0 84.7 6.876 8.114 1.238 7 2 yes 2.493 4 4
1 19 GLN QB 28 no 100.0 91.9 1.115 1.214 0.099 14 2 no 0.076 0 0
1 19 GLN QE 59 yes 100.0 99.2 0.921 0.928 0.008 10 2 no 0.108 0 0
1 19 GLN QG 101 no 60.0 100.0 0.083 0.083 0.000 1 0 no 0.000 0 0
1 20 PHE QB 54 yes 100.0 99.7 0.624 0.626 0.002 10 0 no 0.081 0 0
1 21 HIS QB 27 yes 100.0 88.5 1.594 1.802 0.208 14 2 no 0.087 0 0
1 23 GLY QA 58 no 30.0 32.2 0.036 0.113 0.077 10 2 no 0.559 0 2
1 24 ASP QB 32 no 100.0 99.8 1.062 1.064 0.002 13 0 no 0.082 0 0
1 26 VAL QG 2 yes 100.0 97.0 15.666 16.150 0.484 39 15 yes 1.010 1 9
1 27 PRO QB 51 no 50.0 21.6 0.160 0.739 0.579 11 3 yes 0.802 0 24
1 27 PRO QD 21 yes 100.0 99.7 0.219 0.220 0.001 16 4 no 0.065 0 0
1 27 PRO QG 24 yes 100.0 99.7 2.503 2.512 0.009 14 1 no 0.080 0 0
1 29 MET QB 74 yes 80.0 85.7 0.179 0.209 0.030 8 2 no 0.404 0 0
1 29 MET QG 66 no 70.0 96.7 0.510 0.528 0.017 9 4 no 0.144 0 0
1 30 TYR QB 14 yes 100.0 99.1 0.785 0.793 0.007 18 5 no 0.094 0 0
1 31 LEU QD 7 no 50.0 10.0 0.552 5.535 4.983 26 5 yes 2.239 40 57
1 33 PRO QB 93 yes 100.0 98.4 0.232 0.235 0.004 4 2 no 0.082 0 0
1 33 PRO QG 99 no 100.0 100.0 0.116 0.116 0.000 2 0 no 0.000 0 0
1 34 GLU QB 63 yes 75.0 12.1 0.340 2.817 2.476 9 2 yes 2.446 17 20
1 34 GLU QG 88 no 75.0 97.7 0.062 0.063 0.001 5 0 no 0.111 0 0
1 35 TYR QB 26 no 85.0 70.8 0.768 1.086 0.317 14 2 yes 0.814 0 11
1 35 TYR QD 75 no 50.0 7.2 1.038 14.341 13.303 8 3 yes 3.677 36 48
1 36 ASN QB 50 yes 95.0 97.0 0.241 0.249 0.007 11 3 no 0.214 0 0
1 36 ASN QD 38 no 85.0 73.7 0.458 0.621 0.163 13 7 yes 1.222 1 2
1 37 ILE QG 44 no 70.0 76.7 0.102 0.132 0.031 12 3 no 0.421 0 0
1 38 LYS QG 78 no 35.0 38.7 0.070 0.180 0.111 7 2 no 0.099 0 0
1 39 GLN QB 77 yes 95.0 96.4 0.172 0.178 0.006 7 2 no 0.359 0 0
1 39 GLN QE 90 no 60.0 98.8 0.102 0.103 0.001 5 2 no 0.080 0 0
1 40 TRP QB 46 yes 100.0 49.8 1.185 2.381 1.195 12 6 no 0.093 0 0
1 41 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 41 GLN QG 98 no 25.0 57.0 0.050 0.087 0.038 2 0 no 0.857 0 1
1 42 GLN QB 67 no 45.0 9.3 0.039 0.417 0.378 9 5 yes 1.906 2 5
1 42 GLN QE 97 no 100.0 100.0 0.036 0.036 0.000 3 2 no 0.471 0 0
1 42 GLN QG 81 no 75.0 23.8 0.004 0.018 0.014 7 3 no 0.214 0 0
1 43 ARG QB 92 no 55.0 20.0 0.061 0.306 0.245 4 2 no 0.052 0 0
1 43 ARG QD 89 no 15.0 1.2 0.025 2.131 2.107 5 2 no 0.514 0 1
1 43 ARG QG 73 no 50.0 36.5 0.211 0.578 0.367 8 2 no 0.931 0 2
1 44 ASN QD 80 yes 80.0 47.9 0.264 0.550 0.287 7 3 yes 1.734 3 3
1 45 LEU QB 18 no 100.0 80.1 3.891 4.859 0.968 17 11 no 0.091 0 0
1 45 LEU QD 3 no 70.0 47.3 8.024 16.973 8.949 39 19 yes 2.648 130 206
1 46 PRO QB 57 no 100.0 50.1 1.525 3.042 1.518 10 2 no 0.111 0 0
1 46 PRO QD 43 no 100.0 99.7 3.103 3.112 0.008 12 3 no 0.090 0 0
1 46 PRO QG 49 no 55.0 5.6 0.108 1.922 1.814 11 3 no 0.217 0 0
1 48 PRO QB 41 yes 100.0 99.8 0.547 0.547 0.001 12 2 no 0.070 0 0
1 48 PRO QD 76 no 25.0 100.0 0.019 0.019 0.000 7 0 no 0.000 0 0
1 48 PRO QG 85 no 75.0 56.1 0.009 0.016 0.007 6 1 no 0.292 0 0
1 49 ASP QB 30 no 100.0 97.3 0.709 0.728 0.019 14 6 no 0.120 0 0
1 51 GLY QA 95 no 95.0 71.8 0.002 0.002 0.001 3 0 no 0.205 0 0
1 52 SER QB 20 yes 75.0 37.9 0.220 0.579 0.360 16 4 no 0.078 0 0
1 53 HIS QB 82 no 40.0 24.1 0.017 0.070 0.053 7 4 no 0.311 0 0
1 54 TRP QB 16 no 100.0 85.0 2.128 2.504 0.376 17 3 no 0.421 0 0
1 56 TYR QB 61 no 85.0 96.7 0.032 0.033 0.001 10 3 no 0.387 0 0
1 57 MET QB 53 no 50.0 46.4 0.118 0.254 0.136 11 5 yes 1.167 1 5
1 57 MET QG 65 no 40.0 27.7 0.054 0.194 0.140 9 4 yes 1.051 1 3
1 58 GLY QA 52 yes 100.0 99.4 1.492 1.501 0.009 11 4 no 0.145 0 0
1 59 GLY QA 94 no 85.0 93.0 0.231 0.248 0.017 3 0 no 0.377 0 0
1 60 ASN QB 15 yes 90.0 60.1 0.694 1.155 0.461 18 9 no 0.605 0 2
1 60 ASN QD 12 no 65.0 19.9 0.165 0.831 0.666 20 13 no 0.335 0 0
1 61 TYR QB 34 yes 100.0 93.1 0.382 0.410 0.028 13 3 no 0.058 0 0
1 62 VAL QG 8 yes 95.0 94.3 8.012 8.495 0.483 26 12 yes 1.410 4 6
1 63 LEU QB 9 yes 100.0 84.4 1.291 1.530 0.239 23 9 no 0.092 0 0
1 63 LEU QD 1 no 100.0 98.2 33.329 33.956 0.627 48 23 yes 1.325 5 10
1 64 ILE QG 71 no 100.0 99.8 1.047 1.049 0.002 8 1 no 0.079 0 0
1 66 ASP QB 84 no 25.0 14.1 0.003 0.025 0.021 6 0 no 0.280 0 0
1 68 GLU QB 33 no 95.0 89.4 0.937 1.048 0.111 13 3 no 0.811 0 1
1 69 GLY QA 17 yes 95.0 83.8 0.362 0.432 0.070 17 7 yes 1.119 1 1
1 70 LYS QB 29 yes 85.0 97.3 0.354 0.364 0.010 14 6 no 0.266 0 0
1 70 LYS QE 68 no 75.0 33.4 0.464 1.391 0.927 9 7 no 0.757 0 4
1 70 LYS QG 72 no 95.0 59.3 0.325 0.548 0.223 8 2 no 0.099 0 0
1 71 ILE QG 19 no 95.0 91.6 0.045 0.050 0.004 16 2 no 0.111 0 0
1 72 LEU QD 6 no 75.0 79.9 12.256 15.344 3.088 28 12 yes 2.006 31 50
1 73 LYS QB 11 no 100.0 95.7 1.154 1.206 0.052 20 10 no 0.065 0 0
1 73 LYS QD 62 yes 75.0 93.8 0.248 0.265 0.016 9 2 no 0.280 0 0
1 73 LYS QE 31 no 55.0 27.5 0.771 2.807 2.036 14 11 yes 1.693 19 24
1 73 LYS QG 36 no 100.0 86.6 0.471 0.544 0.073 13 5 no 0.092 0 0
1 74 VAL QG 4 no 90.0 78.5 18.068 23.012 4.943 38 16 yes 2.523 17 28
1 75 TYR QB 23 no 75.0 44.0 0.633 1.438 0.805 15 3 no 0.849 0 2
1 76 ASP QB 13 yes 100.0 99.8 1.935 1.940 0.004 19 7 no 0.082 0 0
1 77 GLY QA 40 no 100.0 99.2 2.072 2.089 0.017 12 1 no 0.112 0 0
1 78 GLU QG 87 no 100.0 99.1 0.043 0.043 0.000 5 0 no 0.554 0 2
1 79 ILE QG 56 no 100.0 91.2 2.067 2.267 0.200 10 2 no 0.077 0 0
1 80 PHE QB 70 no 100.0 99.4 0.909 0.914 0.005 8 1 no 0.084 0 0
1 81 TYR QB 91 no 95.0 81.1 0.014 0.018 0.003 4 0 no 0.227 0 0
1 82 HIS QB 60 no 95.0 99.2 0.670 0.675 0.005 10 3 no 0.470 0 0
1 83 ARG QB 83 no 70.0 42.3 0.029 0.068 0.039 6 0 no 0.471 0 0
stop_
save_
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