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 |
|
|
584103 |
2mvx   |
25289 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mvx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 120
_Stereo_assign_list.Swap_count 20
_Stereo_assign_list.Swap_percentage 16.7
_Stereo_assign_list.Deassign_count 70
_Stereo_assign_list.Deassign_percentage 58.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 114.836
_Stereo_assign_list.Total_e_high_states 366.902
_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 4 PHE QD 70 no 50.0 5.1 0.350 6.807 6.457 6 0 yes 3.762 22 40
1 4 PHE QE 110 no 50.0 10.3 0.237 2.302 2.065 4 0 yes 2.259 17 21
1 10 TYR QD 120 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 LEU QD 30 no 95.0 99.8 3.054 3.059 0.005 9 1 no 0.314 0 0
1 18 VAL QG 109 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.162 0 0
1 19 PHE QD 69 no 100.0 92.3 6.226 6.744 0.518 6 0 yes 1.009 1 16
1 19 PHE QE 68 no 100.0 100.0 2.254 2.254 0.001 6 0 no 0.109 0 0
1 20 PHE QD 108 yes 80.0 83.2 0.586 0.704 0.118 4 0 no 0.751 0 5
1 20 PHE QE 40 no 65.0 81.7 5.748 7.033 1.285 7 0 yes 3.217 34 45
1 23 VAL QG 10 no 15.0 1.1 0.006 0.516 0.510 16 0 yes 1.838 6 6
1 33 LEU QD 15 yes 85.0 91.6 3.310 3.615 0.305 13 1 yes 1.540 3 4
1 38 VAL QG 107 no 100.0 0.0 0.000 1.095 1.095 4 0 yes 3.327 3 3
2 4 PHE QD 67 no 55.0 22.4 1.637 7.309 5.673 6 0 yes 3.717 23 44
2 4 PHE QE 106 no 55.0 20.0 0.464 2.324 1.859 4 0 yes 2.318 18 23
2 10 TYR QD 119 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 17 LEU QD 29 no 95.0 99.7 3.011 3.019 0.008 9 1 no 0.392 0 0
2 18 VAL QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.089 0 0
2 19 PHE QD 66 no 100.0 92.1 6.378 6.927 0.548 6 0 yes 0.927 0 16
2 19 PHE QE 65 no 100.0 100.0 2.421 2.421 0.000 6 0 no 0.000 0 0
2 20 PHE QD 104 yes 80.0 81.8 0.506 0.618 0.112 4 0 no 0.691 0 5
2 20 PHE QE 39 no 65.0 77.2 4.855 6.291 1.436 7 0 yes 2.938 27 41
2 23 VAL QG 9 no 85.0 7.8 0.044 0.560 0.516 16 0 yes 1.865 6 6
2 33 LEU QD 14 yes 85.0 92.3 3.799 4.117 0.318 13 1 yes 1.611 2 5
2 38 VAL QG 103 no 100.0 0.0 0.000 1.133 1.133 4 0 yes 3.372 3 3
3 4 PHE QD 64 no 55.0 21.6 1.565 7.256 5.691 6 0 yes 3.764 21 44
3 4 PHE QE 102 no 55.0 19.3 0.452 2.340 1.888 4 0 yes 2.356 17 23
3 10 TYR QD 118 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 17 LEU QD 28 no 95.0 99.7 3.201 3.212 0.010 9 1 no 0.451 0 0
3 18 VAL QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.073 0 0
3 19 PHE QD 63 no 100.0 92.9 6.733 7.247 0.515 6 0 yes 0.934 0 16
3 19 PHE QE 62 no 100.0 100.0 2.544 2.544 0.000 6 0 no 0.000 0 0
3 20 PHE QD 100 yes 80.0 81.6 0.509 0.624 0.115 4 0 no 0.714 0 6
3 20 PHE QE 38 no 65.0 75.8 4.692 6.187 1.495 7 0 yes 2.940 27 39
3 23 VAL QG 8 no 85.0 8.0 0.044 0.557 0.513 16 0 yes 1.865 6 6
3 33 LEU QD 13 yes 85.0 92.6 4.165 4.497 0.332 13 1 yes 1.653 2 5
3 38 VAL QG 99 no 100.0 0.0 0.000 1.129 1.129 4 0 yes 3.389 3 3
4 4 PHE QD 61 no 55.0 21.6 1.579 7.317 5.738 6 0 yes 3.762 20 44
4 4 PHE QE 98 no 55.0 18.8 0.451 2.396 1.945 4 0 yes 2.396 16 23
4 10 TYR QD 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 17 LEU QD 27 no 95.0 99.6 3.405 3.417 0.012 9 1 no 0.490 0 0
4 18 VAL QG 97 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.137 0 0
4 19 PHE QD 60 no 100.0 94.1 7.339 7.802 0.463 6 0 yes 0.874 0 16
4 19 PHE QE 59 no 100.0 100.0 2.774 2.774 0.000 6 0 no 0.000 0 0
4 20 PHE QD 96 yes 80.0 82.0 0.520 0.635 0.114 4 0 no 0.726 0 6
4 20 PHE QE 37 no 65.0 73.1 4.354 5.956 1.602 7 0 yes 2.871 27 38
4 23 VAL QG 7 no 85.0 8.2 0.046 0.559 0.513 16 0 yes 1.864 6 6
4 33 LEU QD 12 yes 85.0 92.8 4.451 4.796 0.345 13 1 yes 1.712 2 5
4 38 VAL QG 95 no 0.0 0.0 0.000 1.039 1.039 4 0 yes 3.267 3 3
5 4 PHE QD 58 no 55.0 17.2 1.212 7.058 5.846 6 0 yes 3.693 19 44
5 4 PHE QE 94 no 55.0 9.4 0.214 2.264 2.050 4 0 yes 2.442 16 23
5 10 TYR QD 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
5 17 LEU QD 26 no 95.0 99.7 4.294 4.307 0.013 9 1 no 0.497 0 0
5 18 VAL QG 93 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.220 0 0
5 19 PHE QD 57 no 100.0 96.3 8.730 9.068 0.338 6 0 yes 0.813 0 14
5 19 PHE QE 56 no 100.0 100.0 2.903 2.903 0.000 6 0 no 0.000 0 0
5 20 PHE QD 92 yes 80.0 84.9 0.607 0.715 0.108 4 0 no 0.731 0 5
5 20 PHE QE 36 no 65.0 67.7 4.079 6.025 1.946 7 0 yes 2.881 28 38
5 23 VAL QG 6 no 85.0 7.7 0.043 0.562 0.519 16 0 yes 1.873 6 6
5 33 LEU QD 11 yes 85.0 94.1 5.083 5.405 0.321 13 1 yes 1.639 1 6
5 38 VAL QG 91 no 100.0 0.0 0.000 0.931 0.931 4 0 yes 3.113 3 3
6 4 PHE QD 55 no 55.0 33.3 2.909 8.745 5.836 6 0 yes 4.176 17 39
6 4 PHE QE 90 no 55.0 55.1 0.775 1.405 0.630 4 0 yes 2.066 9 21
6 10 TYR QD 115 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
6 17 LEU QD 25 no 95.0 99.8 3.163 3.168 0.005 9 1 no 0.323 0 0
6 18 VAL QG 89 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.171 0 0
6 19 PHE QD 54 no 100.0 92.4 6.326 6.844 0.518 6 0 yes 0.997 0 16
6 19 PHE QE 53 no 100.0 100.0 2.302 2.303 0.001 6 0 no 0.114 0 0
6 20 PHE QD 88 yes 80.0 82.5 0.565 0.684 0.120 4 0 no 0.753 0 5
6 20 PHE QE 35 no 65.0 81.9 5.800 7.086 1.286 7 0 yes 3.182 35 45
6 23 VAL QG 5 no 15.0 2.4 0.012 0.498 0.486 16 0 yes 1.753 6 6
6 33 LEU QD 20 yes 85.0 91.8 3.292 3.584 0.292 11 1 yes 1.547 3 4
6 38 VAL QG 87 no 100.0 0.0 0.000 1.528 1.528 4 0 yes 3.802 3 4
7 4 PHE QD 52 no 55.0 31.3 2.718 8.690 5.971 6 0 yes 4.174 16 40
7 4 PHE QE 86 no 55.0 54.7 0.777 1.421 0.644 4 0 yes 2.187 9 20
7 10 TYR QD 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
7 17 LEU QD 24 no 95.0 99.7 3.091 3.099 0.008 9 1 no 0.397 0 0
7 18 VAL QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.093 0 0
7 19 PHE QD 51 no 100.0 91.9 6.455 7.021 0.566 6 0 yes 0.970 0 16
7 19 PHE QE 50 no 100.0 100.0 2.466 2.466 0.000 6 0 no 0.000 0 0
7 20 PHE QD 84 yes 80.0 81.0 0.488 0.602 0.114 4 0 no 0.691 0 5
7 20 PHE QE 34 no 65.0 76.8 4.866 6.340 1.474 7 0 yes 2.937 27 40
7 23 VAL QG 4 no 85.0 6.4 0.035 0.542 0.507 16 0 yes 1.814 6 6
7 33 LEU QD 19 yes 85.0 92.9 3.816 4.109 0.293 11 1 yes 1.621 2 4
7 38 VAL QG 83 no 100.0 0.0 0.000 1.531 1.531 4 0 yes 3.832 3 3
8 4 PHE QD 49 no 55.0 31.2 2.718 8.715 5.996 6 0 yes 4.213 15 39
8 4 PHE QE 82 no 55.0 55.2 0.812 1.473 0.660 4 0 yes 2.187 9 20
8 10 TYR QD 113 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
8 17 LEU QD 23 no 95.0 99.7 3.296 3.307 0.010 9 1 no 0.454 0 0
8 18 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.083 0 0
8 19 PHE QD 48 no 100.0 92.7 6.781 7.316 0.535 6 0 yes 0.942 0 16
8 19 PHE QE 47 no 100.0 100.0 2.575 2.575 0.000 6 0 no 0.000 0 0
8 20 PHE QD 80 yes 80.0 81.2 0.496 0.611 0.115 4 0 no 0.713 0 6
8 20 PHE QE 33 no 65.0 75.5 4.701 6.229 1.528 7 0 yes 2.947 28 38
8 23 VAL QG 3 no 85.0 6.3 0.034 0.537 0.503 16 0 yes 1.812 5 6
8 33 LEU QD 18 yes 85.0 93.4 4.181 4.474 0.293 11 1 yes 1.653 2 4
8 38 VAL QG 79 no 100.0 0.0 0.000 1.539 1.539 4 0 yes 3.844 3 3
9 4 PHE QD 46 no 55.0 31.6 2.766 8.745 5.979 6 0 yes 4.252 15 39
9 4 PHE QE 78 no 55.0 55.3 0.838 1.517 0.679 4 0 yes 2.108 9 20
9 10 TYR QD 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
9 17 LEU QD 22 no 95.0 99.7 3.521 3.533 0.012 9 1 no 0.487 0 0
9 18 VAL QG 77 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.145 0 0
9 19 PHE QD 45 no 100.0 93.8 7.362 7.850 0.488 6 0 yes 0.896 0 16
9 19 PHE QE 44 no 100.0 100.0 2.790 2.790 0.000 6 0 no 0.000 0 0
9 20 PHE QD 76 yes 80.0 81.9 0.520 0.635 0.115 4 0 no 0.725 0 6
9 20 PHE QE 32 no 65.0 73.0 4.432 6.069 1.637 7 0 yes 2.889 28 38
9 23 VAL QG 2 no 85.0 3.8 0.020 0.531 0.511 16 0 yes 1.837 6 6
9 33 LEU QD 17 yes 85.0 94.0 4.491 4.780 0.288 11 1 yes 1.710 2 4
9 38 VAL QG 75 no 0.0 0.0 0.000 1.488 1.488 4 0 yes 3.799 3 3
10 4 PHE QD 43 no 55.0 30.2 2.547 8.430 5.883 6 0 yes 4.209 12 36
10 4 PHE QE 74 no 55.0 50.6 0.693 1.370 0.677 4 0 yes 1.991 9 18
10 10 TYR QD 111 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
10 17 LEU QD 21 no 95.0 99.7 4.393 4.405 0.012 9 1 no 0.492 0 0
10 18 VAL QG 73 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.202 0 0
10 19 PHE QD 42 no 100.0 96.0 8.684 9.044 0.360 6 0 yes 0.831 0 14
10 19 PHE QE 41 no 100.0 100.0 2.903 2.903 0.000 6 0 no 0.000 0 0
10 20 PHE QD 72 yes 80.0 84.3 0.595 0.705 0.110 4 0 no 0.731 0 6
10 20 PHE QE 31 no 65.0 67.2 4.058 6.041 1.983 7 0 yes 2.883 28 37
10 23 VAL QG 1 no 85.0 2.5 0.013 0.525 0.512 16 0 yes 1.835 6 6
10 33 LEU QD 16 yes 85.0 95.5 5.117 5.359 0.243 11 1 yes 1.639 1 4
10 38 VAL QG 71 no 100.0 0.0 0.000 1.364 1.364 4 0 yes 3.663 3 3
stop_
save_
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