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 |
|
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603465 |
2n39   |
25638 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n39
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_Stereo_assign_list.Swap_count 31
_Stereo_assign_list.Swap_percentage 32.0
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 17.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 34.664
_Stereo_assign_list.Total_e_high_states 137.294
_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 97 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 3 LEU QD 77 no 40.0 57.5 0.069 0.121 0.051 3 1 no 0.571 0 2
1 6 LEU QB 46 yes 85.0 97.1 0.171 0.176 0.005 6 1 no 0.171 0 0
1 6 LEU QD 1 no 50.0 19.3 1.322 6.857 5.536 24 7 yes 1.770 37 92
1 7 ASP QB 19 no 100.0 99.2 1.011 1.019 0.008 10 0 no 0.098 0 0
1 9 LYS QG 64 no 85.0 79.7 0.163 0.204 0.042 4 0 no 0.548 0 1
1 11 PHE QB 25 no 45.0 61.0 0.359 0.589 0.230 9 1 no 0.752 0 3
1 14 CYS QB 53 no 65.0 50.5 0.085 0.168 0.083 5 0 no 0.543 0 9
1 15 LYS QG 63 no 35.0 41.5 0.142 0.341 0.200 4 0 yes 1.128 2 5
1 17 ARG QB 87 no 75.0 98.5 0.068 0.069 0.001 2 1 no 0.074 0 0
1 17 ARG QD 67 no 40.0 72.3 0.044 0.061 0.017 4 1 no 0.569 0 1
1 18 MET QB 29 yes 95.0 98.5 0.720 0.731 0.011 8 0 no 0.181 0 0
1 18 MET QG 43 no 100.0 100.0 0.028 0.028 0.000 6 0 no 0.555 0 1
1 19 ARG QB 86 yes 100.0 100.0 0.147 0.147 0.000 2 0 no 0.000 0 0
1 20 PRO QB 62 yes 100.0 97.3 0.473 0.486 0.013 4 0 no 0.090 0 0
1 21 VAL QG 4 yes 100.0 99.6 3.371 3.384 0.014 19 4 no 0.098 0 0
1 25 LEU QB 52 yes 100.0 97.6 0.119 0.122 0.003 5 0 no 0.077 0 0
1 25 LEU QD 61 no 55.0 46.6 0.635 1.363 0.728 4 0 yes 1.974 7 14
1 26 LYS QB 75 no 65.0 92.3 0.413 0.448 0.034 3 0 no 0.506 0 1
1 27 GLN QE 60 no 65.0 48.2 0.003 0.007 0.004 4 0 no 0.095 0 0
1 27 GLN QG 59 no 85.0 33.6 0.009 0.027 0.018 4 0 no 0.339 0 0
1 28 LEU QB 51 no 100.0 99.8 1.261 1.264 0.003 5 0 no 0.110 0 0
1 28 LEU QD 31 no 40.0 12.7 0.506 3.975 3.469 8 1 yes 2.442 18 37
1 29 ASP QB 34 no 45.0 67.0 0.174 0.260 0.086 7 0 no 0.819 0 1
1 31 PRO QB 96 no 100.0 100.0 0.128 0.128 0.000 1 0 no 0.000 0 0
1 32 GLU QB 95 yes 95.0 98.1 0.322 0.328 0.006 1 0 no 0.335 0 0
1 33 LYS QG 94 no 40.0 11.1 0.017 0.155 0.138 1 0 no 1.000 0 4
1 34 GLY QA 74 no 80.0 75.5 0.034 0.045 0.011 3 0 no 0.374 0 0
1 35 LEU QB 18 no 95.0 86.5 3.470 4.012 0.542 11 4 no 0.092 0 0
1 35 LEU QD 55 no 55.0 38.1 1.609 4.220 2.611 5 1 yes 2.537 18 21
1 36 SER QB 42 no 90.0 60.8 0.301 0.494 0.194 6 0 yes 1.163 1 4
1 37 GLU QB 73 no 30.0 49.6 0.021 0.043 0.022 3 0 no 0.384 0 0
1 37 GLU QG 58 no 85.0 16.3 0.002 0.009 0.008 4 0 no 0.269 0 0
1 38 ARG QB 41 yes 100.0 99.1 0.521 0.526 0.005 6 0 no 0.087 0 0
1 40 GLN QE 9 yes 100.0 99.5 1.182 1.188 0.006 14 6 no 0.141 0 0
1 40 GLN QG 21 yes 100.0 99.8 1.196 1.199 0.003 10 3 no 0.079 0 0
1 41 LEU QB 40 yes 100.0 99.6 1.179 1.183 0.005 6 0 no 0.086 0 0
1 41 LEU QD 72 yes 95.0 91.6 0.943 1.030 0.087 3 0 yes 1.261 1 1
1 42 GLU QB 71 no 65.0 55.2 0.072 0.130 0.058 3 0 no 0.724 0 4
1 43 HIS QB 12 no 70.0 22.2 0.022 0.100 0.078 11 0 no 0.998 0 2
1 45 ARG QG 57 no 95.0 93.0 0.193 0.208 0.014 4 0 no 0.446 0 0
1 46 GLN QB 39 yes 95.0 98.0 0.407 0.415 0.008 6 0 no 0.381 0 0
1 46 GLN QG 28 no 75.0 89.5 0.039 0.044 0.005 8 0 no 0.131 0 0
1 47 CYS QB 13 no 95.0 89.9 2.020 2.247 0.227 11 1 yes 1.197 1 5
1 48 LEU QB 93 yes 90.0 99.2 0.707 0.712 0.005 1 0 no 0.252 0 0
1 48 LEU QD 35 no 50.0 20.6 1.167 5.668 4.501 7 1 yes 2.715 29 34
1 50 LYS QB 70 no 100.0 94.7 0.057 0.061 0.003 3 0 no 0.098 0 0
1 52 GLY QA 11 yes 100.0 89.8 6.668 7.426 0.758 12 1 no 0.101 0 0
1 53 ASP QB 24 no 45.0 76.2 0.724 0.950 0.227 9 0 no 0.630 0 10
1 54 HIS QB 37 no 95.0 99.7 0.480 0.481 0.002 7 4 no 0.098 0 0
1 55 ILE QG 30 yes 100.0 99.8 1.266 1.268 0.002 8 1 no 0.063 0 0
1 57 GLU QG 38 no 60.0 35.5 0.181 0.508 0.328 6 0 no 0.933 0 10
1 58 CYS QB 33 yes 100.0 99.7 2.325 2.333 0.008 7 0 no 0.091 0 0
1 59 LEU QB 32 no 100.0 99.7 7.354 7.376 0.022 7 0 no 0.094 0 0
1 59 LEU QD 7 no 65.0 56.4 7.542 13.374 5.832 17 2 yes 2.551 32 46
1 61 GLU QB 50 yes 100.0 99.0 0.646 0.652 0.007 5 0 no 0.085 0 0
1 62 TYR QB 3 no 100.0 99.8 9.217 9.239 0.022 21 4 no 0.108 0 0
1 64 ASN QD 54 yes 100.0 99.8 0.297 0.298 0.001 5 1 no 0.086 0 0
1 65 PRO QB 69 no 100.0 99.3 0.738 0.743 0.005 3 0 no 0.082 0 0
1 65 PRO QD 66 no 30.0 100.0 0.034 0.034 0.000 4 1 no 0.000 0 0
1 65 PRO QG 85 no 100.0 100.0 0.776 0.776 0.000 2 0 no 0.000 0 0
1 67 GLN QB 6 yes 100.0 99.8 4.071 4.079 0.008 18 2 no 0.092 0 0
1 67 GLN QE 17 no 100.0 98.5 0.364 0.370 0.006 11 4 no 0.091 0 0
1 67 GLN QG 15 no 90.0 91.5 0.584 0.639 0.054 11 2 no 0.744 0 2
1 70 GLN QB 45 no 100.0 99.8 4.624 4.632 0.008 6 1 no 0.082 0 0
1 70 GLN QE 47 no 100.0 98.9 2.392 2.420 0.027 6 3 no 0.516 0 1
1 70 GLN QG 79 no 70.0 90.4 0.111 0.122 0.012 3 3 no 0.000 0 0
1 71 TRP QB 5 no 100.0 84.2 2.694 3.201 0.507 18 2 yes 1.134 3 14
1 74 ASN QB 8 no 40.0 38.2 0.084 0.221 0.136 17 5 no 0.720 0 3
1 74 ASN QD 2 no 95.0 84.9 2.220 2.615 0.395 22 9 yes 1.164 1 3
1 75 LEU QB 49 no 30.0 96.2 0.013 0.013 0.001 5 0 no 0.074 0 0
1 76 TRP QB 23 no 100.0 99.9 5.406 5.412 0.006 9 0 no 0.086 0 0
1 78 PHE QB 26 yes 100.0 77.4 0.566 0.732 0.165 9 2 no 0.053 0 0
1 79 VAL QG 27 yes 100.0 99.6 2.534 2.543 0.009 8 0 no 0.112 0 0
1 81 LYS QB 84 no 70.0 76.6 0.003 0.004 0.001 2 0 no 0.094 0 0
1 81 LYS QG 92 no 50.0 98.6 0.019 0.019 0.000 1 0 no 0.074 0 0
1 82 PHE QB 22 yes 100.0 99.2 0.816 0.822 0.006 9 0 no 0.099 0 0
1 85 PHE QB 16 yes 80.0 34.5 0.623 1.809 1.186 11 3 no 0.405 0 0
1 86 ASP QB 14 no 80.0 49.2 1.308 2.660 1.352 11 2 yes 1.702 5 13
1 89 LYS QD 76 yes 100.0 85.8 0.757 0.882 0.125 3 1 no 0.082 0 0
1 89 LYS QG 65 no 50.0 38.0 0.373 0.982 0.609 4 1 yes 1.129 1 8
1 90 LEU QB 48 yes 80.0 76.3 0.276 0.362 0.086 5 0 no 0.765 0 4
1 90 LEU QD 20 yes 80.0 92.3 2.947 3.194 0.247 10 2 no 0.975 0 5
1 93 LEU QB 36 no 75.0 99.7 0.501 0.503 0.001 7 2 no 0.128 0 0
1 93 LEU QD 10 no 50.0 25.0 0.920 3.677 2.757 13 3 yes 2.138 27 42
1 94 TYR QB 44 yes 100.0 96.6 1.039 1.076 0.037 6 1 no 0.067 0 0
1 99 LYS QG 83 no 85.0 54.9 0.001 0.001 0.001 2 0 no 0.113 0 0
1 100 LYS QB 82 yes 85.0 83.8 0.638 0.762 0.124 2 0 no 0.871 0 4
1 100 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 101 ARG QB 78 no 25.0 8.6 0.008 0.097 0.089 3 2 no 0.356 0 0
1 101 ARG QD 56 no 70.0 98.2 0.691 0.704 0.013 5 2 yes 1.442 4 13
1 102 GLN QB 90 no 90.0 33.1 0.006 0.019 0.012 1 0 no 0.348 0 0
1 103 GLU QG 68 no 40.0 83.7 0.187 0.223 0.036 3 0 no 0.674 0 1
1 105 GLN QB 81 yes 75.0 48.0 0.287 0.598 0.311 2 0 yes 1.102 2 9
1 105 GLN QG 80 no 80.0 94.4 0.070 0.075 0.004 2 0 no 0.809 0 2
1 106 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 107 ASN QB 88 yes 80.0 92.3 0.346 0.375 0.029 1 0 no 0.413 0 0
stop_
save_
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