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 |
|
|
588130 |
2mni   |
19893 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mni
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 123
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 10.6
_Stereo_assign_list.Deassign_count 54
_Stereo_assign_list.Deassign_percentage 43.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 56.889
_Stereo_assign_list.Total_e_high_states 173.737
_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 10 VAL QG 78 no 90.0 88.7 0.536 0.604 0.068 8 4 no 0.754 0 2
1 11 ASP QB 90 no 65.0 72.9 0.039 0.053 0.014 6 2 no 0.754 0 2
1 12 VAL QG 7 no 85.0 93.5 7.158 7.654 0.496 25 5 yes 1.641 4 8
1 13 GLU QB 118 no 10.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 13 GLU QG 103 no 65.0 51.5 0.080 0.156 0.076 4 1 no 0.828 0 2
1 15 HIS QB 49 no 100.0 100.0 1.564 1.564 0.000 12 2 no 0.016 0 0
1 16 PHE QB 31 no 95.0 72.1 0.612 0.850 0.237 16 5 no 0.027 0 0
1 17 PRO QB 77 no 100.0 100.0 0.727 0.727 0.000 8 4 no 0.034 0 0
1 17 PRO QD 13 no 90.0 91.1 1.223 1.343 0.119 22 16 yes 1.401 1 1
1 17 PRO QG 82 no 70.0 74.4 0.030 0.041 0.011 7 4 no 0.391 0 0
1 18 LEU QB 43 no 85.0 52.8 0.636 1.205 0.569 13 5 yes 1.329 6 9
1 18 LEU QD 55 no 50.0 15.3 0.347 2.264 1.917 11 6 yes 1.572 6 12
1 19 LYS QB 110 no 35.0 12.8 0.010 0.079 0.069 3 0 no 0.669 0 3
1 19 LYS QD 106 no 55.0 20.2 0.069 0.341 0.273 4 2 no 0.804 0 7
1 19 LYS QE 107 no 40.0 51.1 0.596 1.167 0.571 4 3 yes 1.277 2 12
1 19 LYS QG 122 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.173 0 0
1 20 ARG QB 35 no 75.0 46.9 0.655 1.398 0.743 16 10 yes 1.637 5 10
1 20 ARG QD 93 no 85.0 66.9 1.078 1.612 0.534 6 5 yes 1.041 1 1
1 20 ARG QG 116 no 55.0 22.4 0.087 0.386 0.299 3 2 no 0.456 0 0
1 21 ILE QG 21 no 100.0 98.7 3.719 3.767 0.048 18 4 no 0.475 0 0
1 24 GLU QB 73 no 65.0 30.0 0.005 0.016 0.012 8 3 no 0.238 0 0
1 25 GLY QA 68 yes 85.0 69.6 0.157 0.226 0.069 8 1 yes 1.064 1 1
1 26 TYR QB 16 no 95.0 87.8 3.374 3.842 0.468 20 2 yes 1.356 5 9
1 28 GLU QB 67 yes 95.0 94.6 0.141 0.149 0.008 8 1 no 0.392 0 0
1 28 GLU QG 101 no 90.0 59.7 0.041 0.068 0.027 5 3 no 0.574 0 1
1 29 ASP QB 26 no 65.0 58.3 0.245 0.420 0.175 17 3 yes 1.222 1 4
1 30 GLU QB 65 no 95.0 98.5 0.608 0.617 0.009 9 5 no 0.155 0 0
1 30 GLU QG 63 no 85.0 87.7 0.414 0.472 0.058 9 4 no 0.962 0 1
1 31 LEU QB 34 no 95.0 88.0 1.624 1.846 0.222 16 9 no 0.974 0 2
1 31 LEU QD 12 no 55.0 11.9 0.413 3.476 3.063 22 15 yes 2.314 24 34
1 32 LEU QB 18 no 100.0 75.1 3.383 4.508 1.125 20 11 yes 1.689 11 15
1 32 LEU QD 25 no 95.0 84.4 2.941 3.486 0.546 18 10 yes 1.415 2 6
1 33 LEU QB 32 no 80.0 76.3 1.103 1.445 0.342 16 7 yes 1.168 4 6
1 33 LEU QD 81 no 30.0 41.8 0.351 0.841 0.490 7 3 no 0.741 0 5
1 34 ASN QB 80 no 55.0 47.8 0.330 0.691 0.361 7 3 no 0.321 0 0
1 34 ASN QD 30 no 45.0 65.1 0.974 1.497 0.523 17 9 no 0.924 0 10
1 35 GLN QB 59 no 50.0 18.7 0.279 1.493 1.213 10 4 no 0.841 0 7
1 35 GLN QE 6 no 75.0 77.1 1.842 2.388 0.546 27 16 yes 1.381 4 9
1 35 GLN QG 72 no 65.0 11.4 0.208 1.825 1.617 8 3 yes 1.503 6 8
1 36 MET QB 98 no 85.0 60.3 0.624 1.035 0.411 5 2 no 0.111 0 0
1 36 MET QG 27 no 45.0 14.6 0.109 0.750 0.640 17 6 no 0.735 0 1
1 37 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QB 71 no 65.0 47.3 0.413 0.872 0.459 8 3 no 0.566 0 1
1 39 VAL QG 17 no 50.0 37.0 1.591 4.301 2.709 20 7 yes 1.855 22 34
1 40 ASN QB 24 no 75.0 66.8 1.762 2.637 0.875 18 10 yes 1.427 8 17
1 40 ASN QD 53 no 100.0 99.6 2.204 2.213 0.009 11 5 no 0.193 0 0
1 41 ASP QB 56 no 75.0 23.4 0.176 0.752 0.576 10 1 yes 1.169 3 7
1 43 PRO QB 45 no 70.0 34.4 0.063 0.182 0.119 13 6 no 0.269 0 0
1 43 PRO QD 51 no 85.0 66.1 0.008 0.013 0.004 12 9 no 0.000 0 0
1 43 PRO QG 36 no 100.0 91.8 3.723 4.057 0.334 16 11 no 0.976 0 9
1 44 GLU QB 70 yes 100.0 100.0 0.175 0.175 0.000 8 2 no 0.021 0 0
1 44 GLU QG 114 no 65.0 52.1 0.185 0.356 0.171 3 1 yes 1.078 2 11
1 45 GLU QB 42 no 70.0 55.3 0.686 1.242 0.556 14 4 yes 1.696 8 11
1 45 GLU QG 47 no 50.0 28.8 0.121 0.421 0.300 13 8 yes 1.255 1 7
1 46 GLU QB 76 yes 100.0 98.9 1.751 1.771 0.020 8 4 no 0.402 0 0
1 46 GLU QG 89 no 30.0 28.7 0.294 1.023 0.729 6 2 yes 1.447 9 12
1 47 GLY QA 62 no 40.0 80.4 0.539 0.670 0.131 9 3 no 0.759 0 4
1 48 MET QB 61 no 100.0 93.2 0.701 0.752 0.051 10 5 no 0.175 0 0
1 48 MET QG 91 no 60.0 40.9 0.232 0.567 0.335 6 3 yes 1.177 7 12
1 49 PRO QD 23 no 80.0 74.9 1.865 2.492 0.626 18 9 yes 1.636 5 5
1 49 PRO QG 79 no 60.0 21.5 0.069 0.319 0.250 8 5 yes 0.815 0 12
1 50 LEU QB 50 no 40.0 42.8 0.248 0.579 0.331 12 6 yes 1.425 4 9
1 50 LEU QD 22 no 80.0 77.0 2.987 3.881 0.894 18 7 yes 1.538 6 16
1 51 ARG QB 40 no 65.0 82.5 1.628 1.973 0.345 15 6 yes 1.406 23 26
1 53 TRP QB 57 no 100.0 33.2 1.218 3.667 2.449 10 3 yes 1.839 20 22
1 54 VAL QG 5 no 100.0 99.6 7.669 7.701 0.032 29 8 no 0.344 0 0
1 55 ILE QG 37 no 100.0 92.0 5.005 5.438 0.433 15 2 no 0.741 0 4
1 56 LYS QB 97 no 65.0 86.8 0.296 0.341 0.045 5 2 no 0.628 0 5
1 57 CYS QB 64 no 55.0 57.5 0.212 0.369 0.157 9 5 no 0.684 0 1
1 59 HIS QB 38 no 100.0 100.0 0.034 0.034 0.000 15 3 no 0.735 0 1
1 60 GLU QB 105 no 85.0 58.7 0.015 0.026 0.011 4 2 no 0.153 0 0
1 60 GLU QG 109 yes 85.0 99.8 1.249 1.252 0.002 3 0 no 0.149 0 0
1 62 LEU QB 9 yes 100.0 85.3 4.136 4.852 0.716 22 7 yes 1.823 5 6
1 62 LEU QD 3 no 60.0 24.8 0.453 1.823 1.370 30 8 yes 1.751 20 25
1 63 GLU QB 96 yes 95.0 92.9 0.167 0.180 0.013 5 0 no 0.504 0 1
1 63 GLU QG 95 no 70.0 55.9 0.047 0.084 0.037 5 0 no 0.602 0 2
1 64 LYS QB 94 no 20.0 70.1 0.404 0.576 0.172 5 0 yes 1.340 4 15
1 65 ASN QB 58 yes 75.0 78.6 0.176 0.224 0.048 10 4 no 0.681 0 1
1 65 ASN QD 33 no 75.0 18.0 0.326 1.813 1.487 16 8 yes 1.734 10 14
1 66 PRO QB 60 no 95.0 89.0 0.357 0.401 0.044 10 5 no 0.723 0 1
1 66 PRO QD 11 no 60.0 25.6 0.282 1.100 0.818 22 13 yes 1.351 9 26
1 66 PRO QG 46 yes 100.0 100.0 0.840 0.840 0.000 13 7 no 0.049 0 0
1 67 LYS QB 100 no 100.0 98.8 2.136 2.161 0.025 5 3 no 0.294 0 0
1 67 LYS QD 121 no 90.0 40.9 0.002 0.005 0.003 2 1 no 0.000 0 0
1 67 LYS QE 92 no 60.0 10.8 0.068 0.631 0.563 6 5 yes 1.181 4 5
1 67 LYS QG 115 no 80.0 65.1 0.924 1.419 0.495 3 2 no 0.000 0 0
1 68 ILE QG 19 no 95.0 54.1 1.496 2.766 1.271 19 5 yes 1.222 2 4
1 69 ARG QB 86 no 55.0 83.7 0.059 0.070 0.011 6 1 no 0.269 0 0
1 70 GLU QB 39 no 85.0 68.3 1.406 2.059 0.652 15 4 yes 1.795 3 3
1 70 GLU QG 113 no 85.0 27.6 0.060 0.217 0.157 3 1 yes 1.098 1 5
1 71 VAL QG 8 no 65.0 53.1 0.779 1.467 0.689 23 3 yes 1.420 5 14
1 72 TYR QB 48 yes 100.0 96.1 0.509 0.530 0.021 12 2 no 0.597 0 1
1 73 LEU QB 15 no 30.0 43.7 0.018 0.042 0.024 21 12 no 0.364 0 0
1 73 LEU QD 4 no 70.0 52.5 3.472 6.612 3.140 30 12 yes 2.599 27 74
1 74 LYS QB 85 no 60.0 88.1 0.146 0.166 0.020 6 1 no 0.153 0 0
1 74 LYS QD 102 no 45.0 58.9 0.227 0.385 0.158 4 1 no 0.950 0 5
1 74 LYS QE 41 no 65.0 59.3 1.383 2.334 0.951 15 8 yes 1.765 15 31
1 74 LYS QG 112 no 20.0 13.2 0.051 0.389 0.337 3 1 no 0.972 0 3
1 75 PRO QB 123 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 75 PRO QD 10 no 55.0 0.2 0.006 3.824 3.817 22 13 yes 1.179 3 8
1 75 PRO QG 29 no 70.0 75.6 0.865 1.144 0.279 17 7 yes 1.161 2 7
1 76 ARG QB 69 no 90.0 80.6 0.441 0.547 0.106 8 2 yes 1.030 1 2
1 76 ARG QD 75 no 40.0 28.2 0.522 1.847 1.325 8 4 yes 1.767 9 19
1 76 ARG QG 120 no 10.0 33.3 0.005 0.014 0.010 2 1 no 0.202 0 0
1 78 VAL QG 88 no 25.0 36.9 0.146 0.396 0.250 6 2 yes 1.492 2 2
1 80 ASN QB 54 no 50.0 61.1 0.728 1.191 0.463 11 6 no 0.393 0 0
1 80 ASN QD 20 yes 80.0 85.6 3.255 3.802 0.547 19 12 yes 1.033 1 2
1 81 SER QB 108 no 10.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 82 SER QB 84 no 15.0 87.6 0.013 0.015 0.002 6 1 no 0.058 0 0
1 83 VAL QG 1 no 90.0 80.6 4.683 5.809 1.125 37 16 yes 1.564 13 22
1 84 GLN QB 44 no 80.0 79.0 2.130 2.694 0.565 13 6 no 0.597 0 1
1 84 GLN QE 74 yes 90.0 97.3 1.742 1.790 0.048 8 4 no 0.650 0 2
1 84 GLN QG 99 yes 80.0 61.6 0.630 1.023 0.393 5 3 yes 1.643 2 6
1 85 PHE QB 14 no 100.0 89.9 1.481 1.647 0.167 21 8 no 0.165 0 0
1 86 HIS QB 83 no 65.0 84.4 0.141 0.167 0.026 6 0 no 0.958 0 6
1 87 VAL QG 2 no 55.0 32.6 0.143 0.439 0.296 30 7 no 0.710 0 5
1 88 ILE QG 66 no 75.0 59.1 0.700 1.184 0.484 8 1 yes 1.480 5 5
1 89 PHE QB 28 no 100.0 67.5 2.729 4.042 1.314 17 7 yes 1.849 11 12
1 90 ASP QB 52 no 60.0 66.7 0.735 1.101 0.366 11 1 yes 2.450 7 15
1 91 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 91 GLU QG 111 no 75.0 39.4 0.015 0.039 0.024 3 1 no 0.066 0 0
1 92 GLU QB 104 no 70.0 32.3 0.339 1.050 0.710 4 2 no 0.705 0 1
1 92 GLU QG 119 no 45.0 3.5 0.016 0.447 0.431 2 1 yes 1.291 2 6
stop_
save_
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