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 |
|
|
607126 |
5jtm   |
30081 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5jtm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 5.3
_Stereo_assign_list.Deassign_count 53
_Stereo_assign_list.Deassign_percentage 55.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 709.042
_Stereo_assign_list.Total_e_high_states 970.289
_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 31 VAL QG 1 no 100.0 91.2 7.067 7.749 0.682 12 2 yes 1.323 4 16
1 40 VAL QG 56 yes 85.0 34.7 0.363 1.046 0.684 5 3 no 0.855 0 5
1 42 LEU QD 65 no 90.0 52.7 3.511 6.659 3.148 4 2 yes 2.657 17 23
1 44 LEU QD 87 no 55.0 17.5 0.845 4.821 3.976 2 2 yes 3.911 12 19
1 51 LEU QD 85 no 25.0 100.0 0.010 0.010 0.000 2 1 no 0.000 0 0
1 55 VAL QG 25 no 100.0 100.0 0.729 0.729 0.000 7 1 no 0.000 0 0
1 58 VAL QG 70 no 95.0 93.7 1.116 1.190 0.075 3 0 yes 1.113 1 2
1 59 VAL QG 48 no 100.0 100.0 0.936 0.936 0.000 5 0 no 0.000 0 0
1 60 LEU QD 55 no 100.0 18.2 5.615 30.776 25.161 5 3 yes 4.882 33 38
1 62 VAL QG 27 no 100.0 99.0 5.705 5.761 0.057 7 3 no 0.363 0 0
1 64 VAL QG 15 no 100.0 96.6 2.683 2.778 0.096 8 4 no 0.366 0 0
1 68 LEU QD 3 no 100.0 99.9 3.113 3.115 0.003 11 2 no 0.112 0 0
1 75 LEU QD 77 no 100.0 100.0 2.079 2.079 0.000 2 0 no 0.023 0 0
1 78 VAL QG 23 no 100.0 99.4 4.455 4.481 0.026 7 0 no 0.240 0 0
1 98 LEU QD 47 no 100.0 36.2 13.670 37.801 24.131 5 0 yes 5.076 47 52
1 118 VAL QG 7 no 100.0 100.0 0.954 0.954 0.000 9 2 no 0.000 0 0
1 126 LEU QD 14 no 100.0 98.0 1.919 1.958 0.038 8 4 no 0.561 0 1
1 128 LEU QD 13 no 55.0 15.9 1.251 7.853 6.602 8 4 yes 3.198 33 46
1 131 VAL QG 36 no 60.0 4.0 0.183 4.565 4.382 6 0 yes 2.182 32 48
1 136 LEU QD 95 no 55.0 15.3 2.601 16.952 14.350 1 1 yes 4.399 20 20
1 141 LEU QD 93 no 85.0 100.0 0.336 0.336 0.000 1 0 no 0.000 0 0
2 31 VAL QG 6 no 100.0 99.7 1.822 1.827 0.005 10 3 no 0.177 0 0
2 40 VAL QG 33 no 65.0 39.7 1.306 3.287 1.981 7 5 yes 2.327 7 16
2 42 LEU QD 61 no 90.0 63.1 2.929 4.641 1.712 4 1 yes 2.789 5 12
2 44 LEU QD 32 no 55.0 4.7 0.408 8.735 8.327 7 5 yes 4.362 36 50
2 51 LEU QD 72 no 100.0 87.6 0.111 0.127 0.016 3 1 no 0.488 0 0
2 55 VAL QG 9 no 100.0 100.0 2.575 2.575 0.000 8 1 no 0.000 0 0
2 58 VAL QG 46 no 80.0 79.7 6.671 8.366 1.695 5 0 yes 2.109 8 20
2 59 VAL QG 59 no 100.0 100.0 1.839 1.839 0.000 4 0 no 0.000 0 0
2 60 LEU QD 57 no 60.0 1.8 0.492 28.033 27.540 5 4 yes 5.252 32 38
2 62 VAL QG 31 no 100.0 61.1 1.958 3.206 1.248 7 5 yes 2.004 8 16
2 64 VAL QG 30 no 100.0 81.8 3.243 3.965 0.722 7 5 yes 1.730 4 7
2 68 LEU QD 11 no 100.0 99.9 6.850 6.855 0.005 8 3 no 0.177 0 0
2 75 LEU QD 76 no 100.0 100.0 6.794 6.794 0.000 2 0 no 0.000 0 0
2 78 VAL QG 22 no 100.0 100.0 5.267 5.269 0.002 7 0 no 0.101 0 0
2 98 LEU QD 35 no 60.0 10.8 4.870 45.203 40.332 6 0 yes 7.089 56 63
2 118 VAL QG 21 no 100.0 100.0 2.003 2.003 0.000 7 0 no 0.000 0 0
2 126 LEU QD 12 no 50.0 16.6 0.117 0.701 0.585 8 4 yes 1.412 5 13
2 128 LEU QD 43 no 60.0 31.2 1.007 3.228 2.221 6 4 yes 1.551 9 13
2 131 VAL QG 75 no 40.0 2.0 0.014 0.692 0.678 2 0 yes 2.492 3 7
2 136 LEU QD 94 no 70.0 25.1 2.694 10.752 8.058 1 1 yes 4.403 19 19
2 141 LEU QD 92 no 15.0 100.0 0.009 0.009 0.000 1 0 no 0.000 0 0
3 31 VAL QG 5 no 100.0 99.6 3.649 3.665 0.016 10 2 no 0.500 0 1
3 40 VAL QG 64 no 5.0 96.2 0.005 0.006 0.000 4 2 no 0.139 0 0
3 42 LEU QD 84 no 70.0 31.5 0.682 2.165 1.483 2 1 yes 2.254 6 10
3 44 LEU QD 16 no 75.0 26.0 3.191 12.289 9.098 8 6 yes 4.150 47 63
3 51 LEU QD 71 no 85.0 100.0 0.024 0.024 0.000 3 1 no 0.000 0 0
3 55 VAL QG 24 no 100.0 99.7 1.386 1.391 0.004 7 1 no 0.172 0 0
3 58 VAL QG 58 no 80.0 83.2 3.187 3.830 0.643 4 0 yes 1.865 4 8
3 59 VAL QG 20 no 100.0 100.0 4.652 4.652 0.000 7 0 no 0.000 0 0
3 60 LEU QD 29 no 65.0 5.0 1.462 29.304 27.842 7 5 yes 6.336 38 39
3 62 VAL QG 28 no 90.0 31.8 1.014 3.192 2.178 7 5 yes 1.686 5 7
3 64 VAL QG 42 no 100.0 99.1 3.785 3.818 0.033 6 3 no 0.097 0 0
3 68 LEU QD 4 no 100.0 100.0 2.392 2.392 0.000 10 2 no 0.071 0 0
3 75 LEU QD 69 no 100.0 100.0 0.790 0.790 0.000 3 0 no 0.000 0 0
3 78 VAL QG 19 no 100.0 100.0 4.017 4.017 0.000 7 0 no 0.000 0 0
3 98 LEU QD 45 no 100.0 40.8 13.727 33.637 19.910 5 0 yes 4.760 49 66
3 118 VAL QG 34 no 100.0 100.0 0.999 0.999 0.000 6 0 no 0.000 0 0
3 126 LEU QD 10 no 75.0 57.8 2.374 4.109 1.735 8 3 yes 2.550 10 18
3 128 LEU QD 41 no 85.0 70.5 4.116 5.839 1.723 6 3 yes 2.153 12 20
3 131 VAL QG 68 no 70.0 46.8 2.980 6.365 3.385 4 3 yes 2.198 9 14
3 136 LEU QD 67 no 45.0 0.7 0.187 26.120 25.934 4 3 yes 5.710 39 44
4 31 VAL QG 2 no 100.0 99.8 1.573 1.576 0.004 11 2 no 0.193 0 0
4 40 VAL QG 63 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.052 0 0
4 42 LEU QD 60 no 85.0 51.9 3.272 6.309 3.037 4 1 yes 2.970 16 16
4 44 LEU QD 40 no 70.0 22.3 2.203 9.897 7.693 6 3 yes 2.779 45 59
4 51 LEU QD 83 no 100.0 100.0 0.172 0.172 0.000 2 1 no 0.000 0 0
4 55 VAL QG 37 no 100.0 100.0 1.067 1.067 0.000 6 1 no 0.000 0 0
4 58 VAL QG 50 no 80.0 75.0 4.433 5.911 1.478 5 2 yes 2.094 7 11
4 59 VAL QG 44 no 100.0 100.0 0.741 0.741 0.000 5 0 no 0.000 0 0
4 60 LEU QD 8 no 55.0 0.7 0.181 25.613 25.431 9 5 yes 6.149 50 64
4 62 VAL QG 39 no 100.0 99.7 5.015 5.032 0.017 6 3 no 0.403 0 0
4 64 VAL QG 62 no 100.0 92.2 3.149 3.414 0.265 4 2 yes 1.263 3 5
4 68 LEU QD 38 no 100.0 99.9 5.950 5.954 0.004 6 2 no 0.193 0 0
4 75 LEU QD 74 no 100.0 100.0 4.328 4.328 0.000 2 0 no 0.000 0 0
4 78 VAL QG 18 no 100.0 100.0 5.314 5.314 0.000 7 0 no 0.000 0 0
4 98 LEU QD 49 no 50.0 8.6 2.858 33.125 30.267 5 1 yes 5.792 41 44
4 118 VAL QG 17 no 100.0 100.0 1.161 1.161 0.000 7 0 no 0.000 0 0
4 126 LEU QD 26 no 80.0 32.9 1.287 3.911 2.624 7 3 yes 2.721 16 29
4 128 LEU QD 66 no 70.0 61.8 3.965 6.418 2.453 4 3 yes 1.828 4 16
4 131 VAL QG 82 yes 75.0 20.5 1.748 8.508 6.760 2 1 yes 4.618 15 18
4 136 LEU QD 86 no 50.0 1.7 0.324 19.051 18.727 2 2 yes 4.033 30 33
4 141 LEU QD 73 no 95.0 100.0 0.465 0.465 0.000 2 0 no 0.032 0 0
5 11 LEU QD 81 yes 80.0 15.0 3.405 22.720 19.315 2 1 yes 5.470 38 39
5 12 PRO QD 54 no 70.0 1.5 0.729 49.748 49.019 5 3 yes 5.719 87 91
5 15 PHE QD 91 no 75.0 54.3 14.141 26.025 11.884 1 0 yes 6.185 19 19
6 11 LEU QD 80 no 65.0 5.6 1.093 19.420 18.327 2 1 yes 5.224 39 40
6 12 PRO QD 53 no 60.0 2.5 1.380 54.991 53.611 5 3 yes 6.602 84 89
6 15 PHE QD 90 no 70.0 27.0 7.451 27.601 20.150 1 0 yes 7.255 20 20
7 11 LEU QD 79 yes 85.0 23.7 5.139 21.724 16.585 2 1 yes 3.309 34 38
7 12 PRO QD 52 no 65.0 3.5 1.705 49.363 47.658 5 3 yes 5.076 81 89
7 15 PHE QD 89 no 50.0 5.9 1.808 30.883 29.075 1 0 yes 7.766 20 20
8 11 LEU QD 78 yes 80.0 12.4 1.860 15.018 13.158 2 1 yes 5.180 25 29
8 12 PRO QD 51 no 65.0 4.8 2.478 51.435 48.957 5 3 yes 6.438 76 86
8 15 PHE QD 88 no 55.0 29.1 4.114 14.138 10.023 1 0 yes 6.173 20 20
stop_
save_
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