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 |
|
|
536794 |
2lbn   |
17571 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lbn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.9
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 5.3
_Stereo_assign_list.Model_count 21
_Stereo_assign_list.Total_e_low_states 3.849
_Stereo_assign_list.Total_e_high_states 104.813
_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 3 LEU QB 31 no 95.2 96.9 3.731 3.852 0.121 7 1 yes 1.422 1 1
1 3 LEU QD 30 no 100.0 95.7 1.061 1.108 0.048 7 1 no 0.317 0 0
1 4 ASP QB 48 no 100.0 92.1 0.712 0.773 0.061 5 0 yes 1.016 1 1
1 5 LEU QB 67 no 90.5 84.5 0.665 0.787 0.122 4 0 no 0.937 0 3
1 5 LEU QD 79 no 57.1 7.8 0.010 0.127 0.117 3 0 no 0.918 0 1
1 6 ASP QB 66 no 95.2 82.1 0.428 0.521 0.093 4 0 no 0.957 0 2
1 7 VAL QG 47 no 33.3 100.0 0.010 0.010 0.000 5 0 no 0.000 0 0
1 8 ARG QB 28 no 95.2 83.4 0.402 0.482 0.080 8 5 no 0.608 0 1
1 8 ARG QD 91 no 95.2 93.1 0.356 0.383 0.027 3 3 no 0.608 0 1
1 8 ARG QG 51 no 100.0 96.7 1.621 1.676 0.055 5 2 no 0.838 0 1
1 11 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 LEU QD 111 no 100.0 100.0 0.322 0.322 0.000 1 0 no 0.000 0 0
1 12 PRO QB 68 no 100.0 99.8 0.074 0.074 0.000 4 1 no 0.035 0 0
1 12 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 12 PRO QG 86 no 100.0 94.9 0.487 0.513 0.026 3 2 no 0.453 0 0
1 13 CYS QB 65 no 100.0 97.4 0.549 0.564 0.015 4 0 no 0.506 0 1
1 14 GLY QA 40 no 100.0 9.9 0.003 0.026 0.024 6 3 no 0.257 0 0
1 15 PRO QB 90 no 100.0 98.4 1.409 1.432 0.024 3 3 no 0.308 0 0
1 15 PRO QD 15 no 100.0 96.9 2.146 2.215 0.069 10 8 no 0.614 0 1
1 15 PRO QG 89 no 100.0 99.8 0.086 0.087 0.000 3 3 no 0.028 0 0
1 17 GLY QA 25 no 100.0 92.1 0.625 0.679 0.054 8 3 no 0.453 0 0
1 18 LYS QB 7 no 100.0 98.3 4.013 4.084 0.071 13 7 no 0.578 0 1
1 18 LYS QD 11 no 100.0 91.4 0.725 0.794 0.068 12 9 no 0.319 0 0
1 18 LYS QE 88 no 85.7 99.3 0.984 0.991 0.007 3 3 no 0.224 0 0
1 18 LYS QG 4 no 100.0 97.9 2.350 2.399 0.049 14 9 no 0.610 0 1
1 19 GLY QA 39 no 76.2 65.5 0.085 0.129 0.044 6 2 no 0.303 0 0
1 20 ARG QB 70 no 95.2 98.0 0.483 0.493 0.010 4 3 no 0.328 0 0
1 20 ARG QD 85 no 95.2 99.0 1.502 1.517 0.015 3 2 no 0.291 0 0
1 20 ARG QG 53 no 100.0 96.6 1.928 1.997 0.069 5 3 no 0.852 0 1
1 21 CYS QB 64 no 90.5 80.7 0.050 0.062 0.012 4 0 no 0.231 0 0
1 22 PHE QB 16 no 100.0 97.6 3.097 3.174 0.077 9 0 no 0.385 0 0
1 23 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 PRO QB 54 no 100.0 99.8 0.598 0.599 0.001 5 4 no 0.059 0 0
1 24 PRO QD 24 no 100.0 99.9 0.989 0.990 0.001 8 3 no 0.059 0 0
1 24 PRO QG 87 no 100.0 99.9 0.111 0.111 0.000 3 3 no 0.021 0 0
1 25 SER QB 102 no 100.0 99.8 0.770 0.771 0.001 2 1 no 0.170 0 0
1 27 CYS QB 63 no 100.0 93.8 0.813 0.867 0.054 4 0 no 0.313 0 0
1 28 CYS QB 20 no 90.5 78.6 0.046 0.059 0.013 8 0 no 0.338 0 0
1 29 GLY QA 12 no 95.2 47.4 0.089 0.187 0.098 10 2 no 0.762 0 1
1 30 ASP QB 97 no 23.8 91.6 0.002 0.003 0.000 2 0 no 0.060 0 0
1 31 GLU QB 49 no 100.0 100.0 1.258 1.259 0.000 5 1 no 0.027 0 0
1 31 GLU QG 83 no 100.0 100.0 0.136 0.136 0.000 3 1 no 0.000 0 0
1 32 LEU QB 6 no 95.2 84.9 0.548 0.646 0.098 13 5 no 0.610 0 1
1 32 LEU QD 1 no 100.0 99.7 11.272 11.304 0.032 21 10 no 0.762 0 1
1 33 GLY QA 37 no 95.2 0.1 0.000 0.047 0.047 6 0 no 0.290 0 0
1 34 CYS QB 46 no 85.7 86.0 0.034 0.040 0.006 5 0 no 0.154 0 0
1 35 PHE QB 62 no 100.0 100.0 0.317 0.317 0.000 4 0 no 0.000 0 0
1 35 PHE QD 109 yes 100.0 100.0 2.641 2.641 0.000 1 0 no 0.009 0 0
1 36 VAL QG 9 no 100.0 100.0 5.650 5.652 0.001 12 2 no 0.170 0 0
1 37 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 40 GLU QB 81 no 100.0 94.8 0.111 0.117 0.006 3 1 no 0.082 0 0
1 40 GLU QG 101 no 100.0 100.0 0.607 0.607 0.000 2 1 no 0.014 0 0
1 42 LEU QB 78 no 100.0 99.9 0.913 0.914 0.001 3 0 no 0.059 0 0
1 42 LEU QD 36 no 85.7 28.0 0.037 0.134 0.096 6 0 no 0.359 0 0
1 43 ARG QB 77 no 100.0 77.5 0.096 0.124 0.028 3 0 no 0.173 0 0
1 43 ARG QD 96 no 100.0 100.0 1.277 1.278 0.000 2 0 no 0.044 0 0
1 43 ARG QG 108 no 100.0 100.0 0.709 0.709 0.000 1 0 no 0.006 0 0
1 44 CYS QB 61 no 28.6 7.8 0.003 0.033 0.030 4 0 no 0.277 0 0
1 45 GLN QB 45 no 100.0 92.6 0.123 0.133 0.010 5 0 no 0.134 0 0
1 45 GLN QG 76 no 23.8 100.0 0.050 0.050 0.000 3 0 no 0.000 0 0
1 46 GLU QB 75 no 66.7 87.5 0.507 0.579 0.072 3 0 yes 1.153 1 1
1 46 GLU QG 107 no 95.2 99.7 0.809 0.812 0.002 1 0 no 0.139 0 0
1 47 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 ASN QB 105 no 19.0 99.9 0.033 0.033 0.000 1 0 no 0.031 0 0
1 49 TYR QB 95 no 81.0 99.8 0.141 0.141 0.000 2 0 no 0.035 0 0
1 51 PRO QB 60 no 100.0 100.0 0.178 0.178 0.000 4 0 no 0.000 0 0
1 51 PRO QG 59 no 100.0 99.2 2.505 2.524 0.019 4 0 no 0.415 0 0
1 52 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 CYS QB 74 no 61.9 94.5 0.258 0.274 0.015 3 0 no 0.439 0 0
1 55 GLN QB 104 no 76.2 99.7 1.405 1.409 0.004 1 0 no 0.178 0 0
1 56 SER QB 94 no 85.7 100.0 0.223 0.223 0.000 2 0 no 0.020 0 0
1 57 GLY QA 113 no 85.7 98.7 0.360 0.365 0.005 1 1 no 0.184 0 0
1 58 GLN QB 33 no 100.0 94.3 1.214 1.288 0.073 7 3 no 0.862 0 2
1 58 GLN QG 32 no 100.0 98.3 1.094 1.112 0.019 7 3 no 0.255 0 0
1 59 LYS QB 41 no 100.0 99.6 1.033 1.036 0.004 6 4 no 0.193 0 0
1 59 LYS QD 84 no 85.7 94.8 0.193 0.204 0.011 3 2 no 0.428 0 0
1 59 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 PRO QB 27 no 100.0 99.9 0.585 0.585 0.001 8 4 no 0.097 0 0
1 60 PRO QD 8 no 100.0 97.2 2.269 2.333 0.064 13 9 no 0.862 0 1
1 60 PRO QG 69 no 100.0 100.0 0.415 0.415 0.000 4 2 no 0.008 0 0
1 61 CYS QB 19 no 100.0 96.3 0.509 0.528 0.020 8 0 no 0.200 0 0
1 62 GLY QA 44 no 100.0 97.6 0.707 0.724 0.017 5 0 no 0.170 0 0
1 63 SER QB 73 no 0.0 0.0 0.000 0.008 0.008 3 0 no 0.313 0 0
1 64 GLY QA 57 no 100.0 0.0 0.000 0.044 0.044 4 0 no 0.268 0 0
1 65 GLY QA 43 no 4.8 3.8 0.002 0.049 0.047 5 0 no 0.214 0 0
1 66 ARG QB 14 no 100.0 99.1 1.398 1.411 0.013 10 4 no 0.250 0 0
1 66 ARG QD 50 no 100.0 99.1 0.384 0.388 0.004 5 2 no 0.173 0 0
1 67 CYS QB 26 no 100.0 87.8 0.346 0.394 0.048 8 4 no 0.603 0 1
1 71 GLY QA 23 no 100.0 89.5 0.123 0.137 0.014 8 2 no 0.162 0 0
1 73 CYS QB 13 no 100.0 96.0 1.067 1.111 0.044 10 3 no 0.272 0 0
1 74 CYS QB 18 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.193 0 0
1 75 SER QB 35 no 100.0 95.1 0.496 0.522 0.026 6 0 no 0.451 0 0
1 76 PRO QB 72 no 100.0 99.1 0.593 0.599 0.006 3 0 no 0.322 0 0
1 77 ASP QB 42 no 100.0 100.0 0.188 0.188 0.000 5 0 no 0.003 0 0
1 78 GLY QA 56 no 100.0 62.1 0.032 0.052 0.020 4 0 no 0.229 0 0
1 79 CYS QB 17 no 100.0 69.2 0.230 0.332 0.102 8 0 no 0.513 0 1
1 80 GLU QB 92 no 100.0 99.9 0.376 0.377 0.000 2 0 no 0.078 0 0
1 80 GLU QG 103 no 100.0 100.0 0.428 0.428 0.000 1 0 no 0.023 0 0
1 81 GLU QB 38 no 100.0 96.1 0.695 0.723 0.028 6 2 no 0.276 0 0
1 81 GLU QG 22 no 66.7 90.2 0.271 0.300 0.029 8 2 no 0.276 0 0
1 82 ASP QB 3 no 100.0 96.2 3.731 3.877 0.147 14 6 yes 1.029 1 1
1 83 PRO QB 34 no 100.0 99.3 1.411 1.420 0.010 7 5 no 0.152 0 0
1 83 PRO QD 2 no 100.0 91.8 2.415 2.630 0.215 15 9 yes 1.520 1 2
1 83 PRO QG 52 no 4.8 100.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 85 CYS QB 5 no 100.0 94.9 3.893 4.103 0.210 13 5 no 0.723 0 3
1 86 ASP QB 100 no 100.0 98.5 0.746 0.758 0.011 2 1 no 0.155 0 0
1 87 PRO QB 21 no 100.0 30.4 0.008 0.027 0.019 8 2 no 0.205 0 0
1 87 PRO QD 10 no 95.2 90.6 3.492 3.855 0.362 12 6 yes 1.076 1 4
1 87 PRO QG 99 no 100.0 92.9 0.549 0.591 0.042 2 1 no 0.441 0 0
1 88 GLU QB 29 no 100.0 97.3 1.689 1.736 0.047 7 0 no 0.398 0 0
1 88 GLU QG 71 no 81.0 100.0 0.303 0.304 0.000 3 0 no 0.043 0 0
1 91 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 SER QB 80 no 100.0 94.8 2.545 2.685 0.141 3 1 no 0.887 0 1
stop_
save_
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