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 |
|
|
535108 |
2lmc   |
18111 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lmc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 110
_Stereo_assign_list.Swap_count 22
_Stereo_assign_list.Swap_percentage 20.0
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 20.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 17.391
_Stereo_assign_list.Total_e_high_states 179.729
_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 28 SER QB 89 no 70.0 76.7 0.270 0.352 0.082 3 1 yes 1.045 1 4
1 29 LEU QD 79 no 60.0 45.8 0.541 1.181 0.639 5 3 yes 1.465 3 4
1 31 VAL QG 91 no 60.0 66.5 0.600 0.903 0.303 3 3 yes 1.495 2 4
1 32 ASP QB 77 no 80.0 73.0 0.207 0.284 0.077 5 2 no 0.863 0 1
1 33 ASN QD 52 no 100.0 77.0 3.056 3.967 0.911 9 1 yes 1.914 4 4
1 34 LYS QB 56 no 80.0 31.0 0.059 0.191 0.132 9 4 no 0.505 0 1
1 35 LYS QE 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 VAL QG 4 no 100.0 99.7 8.398 8.423 0.024 28 8 no 0.236 0 0
1 41 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 44 GLU QB 96 no 50.0 0.7 0.001 0.109 0.108 2 0 no 0.467 0 0
1 44 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 HIS QB 87 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 47 PHE QB 71 no 100.0 94.4 0.000 0.000 0.000 6 0 no 0.056 0 0
1 47 PHE QD 100 no 90.0 84.9 1.649 1.943 0.293 2 2 yes 1.369 1 1
1 48 GLU QB 84 no 70.0 28.8 0.041 0.141 0.100 4 3 no 0.505 0 1
1 49 VAL QG 19 no 100.0 91.8 3.269 3.563 0.293 19 8 yes 1.713 1 1
1 50 PRO QB 106 yes 100.0 100.0 1.311 1.312 0.001 1 0 no 0.053 0 0
1 52 TYR QB 99 no 10.0 10.4 0.000 0.001 0.001 2 2 no 0.109 0 0
1 54 GLU QG 86 no 30.0 9.9 0.003 0.030 0.027 3 0 no 0.456 0 0
1 56 LEU QD 88 no 20.0 29.4 0.097 0.329 0.233 3 1 no 0.221 0 0
1 60 LEU QB 48 yes 100.0 100.0 0.325 0.325 0.000 10 5 no 0.009 0 0
1 60 LEU QD 26 no 100.0 94.7 12.329 13.016 0.687 16 10 no 0.394 0 0
1 61 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 61 GLU QG 68 no 50.0 58.8 0.014 0.024 0.010 7 2 no 0.394 0 0
1 62 LEU QD 11 no 100.0 99.2 13.482 13.596 0.114 20 7 no 0.007 0 0
1 64 GLU QG 83 no 10.0 0.7 0.000 0.000 0.000 4 3 no 0.035 0 0
1 66 GLN QB 9 no 90.0 56.5 0.772 1.367 0.595 22 17 yes 1.511 3 4
1 66 GLN QG 30 no 70.0 56.9 0.116 0.205 0.088 15 14 no 0.350 0 0
1 68 VAL QG 5 no 100.0 100.0 14.889 14.893 0.004 25 5 no 0.092 0 0
1 71 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 72 PHE QB 109 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 73 GLU QB 105 no 70.0 100.0 0.432 0.432 0.000 1 0 no 0.033 0 0
1 73 GLU QG 95 no 90.0 63.9 0.003 0.005 0.002 2 0 no 0.219 0 0
1 74 VAL QG 2 no 100.0 97.2 15.270 15.709 0.439 31 18 yes 1.048 2 5
1 76 ARG QB 63 no 60.0 22.3 0.190 0.851 0.661 8 4 yes 1.421 4 5
1 77 VAL QG 6 no 60.0 67.1 2.284 3.402 1.118 23 9 yes 1.285 2 14
1 79 PRO QB 65 yes 100.0 96.9 0.844 0.871 0.027 8 5 no 0.351 0 0
1 79 PRO QD 54 no 100.0 97.0 1.240 1.279 0.039 9 3 no 0.077 0 0
1 81 VAL QG 72 no 80.0 92.3 0.722 0.782 0.060 6 1 no 0.439 0 0
2 24 PRO QB 36 yes 100.0 44.8 0.361 0.807 0.446 13 10 no 0.767 0 1
2 24 PRO QD 50 yes 90.0 93.0 1.195 1.284 0.090 10 8 no 0.767 0 1
2 24 PRO QG 34 no 100.0 77.2 0.684 0.886 0.202 14 9 no 0.084 0 0
2 26 ILE QG 53 no 100.0 99.1 0.889 0.897 0.008 9 3 no 0.046 0 0
2 27 LEU QB 27 yes 100.0 62.0 1.154 1.862 0.708 16 11 no 0.570 0 3
2 27 LEU QD 3 no 20.0 0.9 0.010 1.182 1.171 30 21 yes 1.137 1 2
2 29 GLU QB 74 no 100.0 61.6 0.012 0.020 0.008 6 3 no 0.122 0 0
2 31 SER QB 42 no 80.0 75.5 2.953 3.909 0.956 11 5 yes 1.658 3 7
2 32 GLY QA 35 no 100.0 99.6 1.063 1.067 0.004 13 5 no 0.097 0 0
2 33 ILE QG 25 yes 100.0 97.2 0.790 0.813 0.023 16 5 no 0.231 0 0
2 34 VAL QG 7 no 90.0 87.6 5.931 6.770 0.839 22 7 yes 2.361 1 6
2 35 SER QB 44 no 70.0 27.6 0.030 0.110 0.080 10 2 no 0.703 0 1
2 36 PHE QB 40 no 100.0 94.8 0.017 0.018 0.001 11 2 no 0.074 0 0
2 37 GLY QA 70 yes 100.0 100.0 0.377 0.377 0.000 6 0 no 0.032 0 0
2 38 LYS QD 104 yes 100.0 99.9 0.415 0.415 0.000 1 0 no 0.067 0 0
2 38 LYS QE 98 no 10.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 38 LYS QG 37 no 70.0 68.3 0.662 0.970 0.308 12 2 yes 1.694 3 6
2 39 GLU QG 58 no 40.0 65.5 0.073 0.112 0.039 9 5 no 0.485 0 0
2 41 LYS QB 81 no 100.0 100.0 0.074 0.074 0.000 4 2 no 0.858 0 1
2 42 GLY QA 94 no 30.0 100.0 0.072 0.072 0.000 2 0 no 0.000 0 0
2 43 LYS QB 57 no 80.0 43.5 0.088 0.202 0.114 9 5 no 0.391 0 0
2 43 LYS QD 22 yes 80.0 65.5 0.402 0.614 0.212 19 11 yes 1.188 1 1
2 43 LYS QE 14 no 60.0 35.5 0.118 0.332 0.214 20 14 no 0.400 0 0
2 44 ARG QB 8 no 100.0 51.1 0.353 0.691 0.338 22 11 no 0.391 0 0
2 44 ARG QD 18 yes 90.0 92.7 1.796 1.936 0.140 19 8 yes 1.118 1 1
2 44 ARG QG 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 45 ARG QG 41 no 100.0 90.0 0.079 0.087 0.009 11 4 no 0.536 0 2
2 46 LEU QB 39 no 80.0 96.7 0.024 0.025 0.001 12 7 no 0.385 0 0
2 46 LEU QD 21 no 90.0 93.3 7.522 8.065 0.543 19 11 yes 1.489 2 3
2 47 VAL QG 102 no 100.0 100.0 0.067 0.067 0.000 1 0 no 0.402 0 0
2 50 PRO QB 17 no 100.0 99.9 0.867 0.867 0.001 19 7 no 0.062 0 0
2 50 PRO QD 32 no 100.0 98.3 1.545 1.572 0.026 14 8 no 0.231 0 0
2 51 VAL QG 31 no 100.0 99.1 6.509 6.569 0.061 14 5 no 0.760 0 1
2 52 ASP QB 69 no 70.0 27.7 0.117 0.422 0.305 7 3 no 0.760 0 2
2 53 GLY QA 76 no 50.0 10.2 0.000 0.004 0.003 5 1 no 0.109 0 0
2 54 SER QB 73 no 90.0 8.0 0.002 0.023 0.021 6 3 no 0.218 0 0
2 55 ASP QB 64 no 100.0 99.3 1.471 1.482 0.010 8 5 no 0.145 0 0
2 56 PRO QB 55 no 30.0 100.0 0.135 0.135 0.000 9 4 no 0.026 0 0
2 56 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.084 0 0
2 56 PRO QG 90 yes 100.0 99.9 0.789 0.790 0.001 3 2 no 0.077 0 0
2 57 TYR QB 101 no 100.0 100.0 0.489 0.489 0.000 1 0 no 0.000 0 0
2 57 TYR QD 93 yes 90.0 92.9 8.144 8.768 0.623 2 0 yes 2.127 2 2
2 58 GLU QB 108 no 30.0 29.2 0.050 0.171 0.121 1 1 no 0.000 0 0
2 58 GLU QG 15 no 90.0 92.5 3.042 3.290 0.248 19 4 yes 0.847 0 5
2 60 MET QB 67 yes 100.0 99.5 2.314 2.325 0.011 8 6 no 0.213 0 0
2 63 LYS QB 78 yes 100.0 66.4 0.134 0.202 0.068 5 3 no 0.391 0 0
2 63 LYS QG 82 no 80.0 88.6 0.266 0.301 0.034 4 3 no 0.434 0 0
2 64 TRP QB 59 yes 100.0 100.0 0.103 0.103 0.000 8 0 no 0.000 0 0
2 65 ARG QG 85 yes 90.0 85.8 1.846 2.151 0.305 3 0 yes 1.680 1 1
2 67 LEU QB 13 yes 100.0 64.6 0.138 0.214 0.076 20 11 no 0.385 0 0
2 67 LEU QD 29 no 100.0 98.9 3.201 3.235 0.034 15 9 no 0.056 0 0
2 68 ASN QB 20 no 70.0 53.0 0.209 0.394 0.185 19 9 yes 1.120 1 2
2 69 VAL QG 10 no 90.0 94.0 2.267 2.411 0.145 21 14 no 0.701 0 3
2 70 PHE QB 51 no 100.0 100.0 0.200 0.200 0.000 9 1 no 0.000 0 0
2 71 GLU QB 23 no 100.0 98.6 4.689 4.757 0.067 18 6 no 0.313 0 0
2 72 GLY QA 60 yes 100.0 99.4 3.710 3.731 0.021 8 1 no 0.188 0 0
2 73 GLU QB 62 no 100.0 96.6 2.066 2.137 0.072 8 4 no 0.153 0 0
2 73 GLU QG 46 no 80.0 73.9 0.126 0.171 0.045 10 4 no 0.485 0 0
2 74 ARG QB 24 yes 100.0 97.4 1.058 1.087 0.028 18 7 no 0.175 0 0
2 74 ARG QD 45 no 30.0 22.1 0.001 0.004 0.003 10 4 no 0.126 0 0
2 75 VAL QG 12 no 100.0 99.2 0.732 0.737 0.006 20 10 no 0.097 0 0
2 76 GLU QB 61 no 100.0 100.0 0.054 0.054 0.000 8 4 no 0.000 0 0
2 76 GLU QG 66 no 60.0 39.7 0.187 0.472 0.285 8 6 no 0.376 0 0
2 77 ARG QB 28 no 100.0 95.3 0.799 0.839 0.040 15 7 no 0.326 0 0
2 77 ARG QD 49 no 70.0 20.5 0.009 0.044 0.035 10 8 no 0.326 0 0
2 77 ARG QG 33 yes 100.0 98.3 1.425 1.450 0.025 14 9 no 0.184 0 0
2 78 GLY QA 43 yes 90.0 70.2 1.006 1.433 0.427 11 7 no 0.570 0 3
2 80 VAL QG 1 no 90.0 78.2 1.906 2.436 0.530 31 15 yes 1.759 2 2
2 81 ILE QG 38 no 100.0 70.9 0.002 0.003 0.001 12 3 no 0.086 0 0
2 82 SER QB 16 no 100.0 99.4 1.105 1.111 0.007 19 7 no 0.111 0 0
2 83 ASP QB 92 no 100.0 9.1 0.000 0.001 0.001 2 0 no 0.094 0 0
stop_
save_
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