NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
389328 |
1nm7   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1nm7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 6.8
_Stereo_assign_list.Deassign_count 35
_Stereo_assign_list.Deassign_percentage 34.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 71.836
_Stereo_assign_list.Total_e_high_states 172.868
_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 9 PHE QB 20 no 100.0 38.3 0.250 0.653 0.403 21 9 no 0.538 0 4
1 11 ARG QB 9 no 100.0 91.7 0.953 1.039 0.086 31 27 no 0.492 0 0
1 11 ARG QD 70 no 30.0 8.9 0.058 0.658 0.600 10 9 yes 1.631 2 3
1 11 ARG QG 14 no 80.0 90.4 0.470 0.520 0.050 26 22 no 0.463 0 0
1 13 LEU QB 13 yes 80.0 62.3 0.211 0.339 0.128 26 11 yes 1.056 1 1
1 13 LEU QD 15 no 50.0 22.4 0.478 2.134 1.655 24 5 yes 2.013 5 13
1 14 TYR QB 48 no 60.0 100.0 0.256 0.256 0.000 13 0 no 0.000 0 0
1 15 ASP QB 84 no 100.0 99.8 0.014 0.014 0.000 7 5 no 0.053 0 0
1 16 PHE QB 6 no 100.0 89.8 2.848 3.172 0.324 35 22 yes 0.795 0 5
1 17 VAL QG 22 no 70.0 21.2 0.406 1.914 1.508 21 14 yes 2.126 6 10
1 18 PRO QB 40 no 100.0 63.8 0.024 0.038 0.014 16 11 no 0.413 0 0
1 18 PRO QD 25 no 100.0 96.5 1.611 1.670 0.059 19 12 no 0.456 0 0
1 18 PRO QG 51 no 90.0 80.5 0.083 0.103 0.020 13 7 no 0.287 0 0
1 19 GLU QB 94 no 80.0 65.1 0.156 0.239 0.083 5 1 no 0.589 0 2
1 19 GLU QG 100 no 100.0 100.0 0.003 0.003 0.000 5 4 no 0.127 0 0
1 20 ASN QB 65 no 60.0 7.3 0.011 0.146 0.135 10 5 no 0.634 0 4
1 20 ASN QD 89 no 100.0 77.9 0.573 0.735 0.162 7 7 no 0.634 0 5
1 21 PRO QB 58 no 100.0 0.1 0.000 0.006 0.006 12 7 no 0.231 0 0
1 21 PRO QD 44 no 100.0 85.5 0.100 0.117 0.017 15 11 no 0.480 0 0
1 21 PRO QG 59 no 100.0 87.7 0.195 0.223 0.027 12 9 no 0.523 0 1
1 22 GLU QB 76 yes 100.0 100.0 0.755 0.755 0.000 9 5 no 0.016 0 0
1 22 GLU QG 86 no 40.0 44.3 0.175 0.394 0.219 7 6 no 0.968 0 3
1 23 MET QB 62 yes 100.0 98.4 1.426 1.449 0.024 11 6 no 0.173 0 0
1 23 MET QG 96 no 100.0 100.0 0.070 0.070 0.000 5 2 no 0.734 0 1
1 24 GLU QB 64 no 80.0 43.0 0.125 0.291 0.166 10 3 no 0.926 0 3
1 24 GLU QG 52 no 70.0 74.8 0.757 1.012 0.255 13 8 yes 1.289 2 14
1 25 VAL QG 24 no 70.0 94.8 4.429 4.674 0.245 19 6 no 0.732 0 2
1 27 LEU QB 8 no 40.0 27.4 0.194 0.709 0.515 31 25 yes 1.186 3 8
1 27 LEU QD 1 no 100.0 99.5 7.573 7.614 0.041 49 31 no 0.470 0 0
1 28 LYS QB 47 no 50.0 59.9 0.006 0.009 0.004 14 11 no 0.000 0 0
1 28 LYS QD 69 no 60.0 64.1 0.042 0.065 0.023 10 9 no 0.316 0 0
1 28 LYS QE 88 no 80.0 16.7 0.093 0.561 0.468 7 7 no 0.895 0 3
1 28 LYS QG 68 no 50.0 13.4 0.102 0.760 0.658 10 9 yes 1.293 2 3
1 29 LYS QB 50 yes 100.0 78.3 0.392 0.500 0.108 13 5 no 0.355 0 0
1 29 LYS QD 103 no 40.0 50.7 0.008 0.016 0.008 3 3 no 0.181 0 0
1 29 LYS QE 67 no 70.0 42.1 0.293 0.696 0.403 10 9 no 0.895 0 3
1 29 LYS QG 26 no 40.0 32.0 0.857 2.675 1.818 18 6 yes 1.369 5 17
1 30 GLY QA 57 no 100.0 97.6 3.263 3.345 0.081 12 7 no 0.895 0 1
1 31 ASP QB 2 no 100.0 96.0 1.509 1.571 0.062 40 30 no 0.231 0 0
1 32 LEU QB 11 yes 100.0 91.1 0.230 0.252 0.022 29 22 no 0.169 0 0
1 32 LEU QD 45 no 90.0 39.8 0.001 0.002 0.001 15 12 no 0.113 0 0
1 33 MET QB 18 no 90.0 74.9 0.169 0.226 0.057 22 8 no 0.470 0 0
1 33 MET QG 30 no 40.0 23.3 0.486 2.081 1.595 18 11 yes 1.734 7 9
1 35 ILE QG 5 yes 80.0 78.1 0.178 0.228 0.050 36 30 no 0.508 0 1
1 36 LEU QB 29 no 100.0 83.0 6.282 7.571 1.289 18 11 yes 1.511 7 9
1 36 LEU QD 23 no 70.0 35.8 3.391 9.465 6.074 20 7 yes 2.677 12 18
1 37 SER QB 32 no 70.0 43.5 2.632 6.051 3.419 17 9 yes 2.387 9 13
1 38 LYS QB 39 no 90.0 84.8 1.448 1.707 0.260 16 10 yes 1.417 1 1
1 38 LYS QD 54 no 50.0 12.7 0.248 1.953 1.705 13 12 yes 1.496 4 9
1 38 LYS QE 85 no 50.0 4.2 0.008 0.186 0.178 7 6 no 0.665 0 1
1 38 LYS QG 43 no 80.0 24.0 0.060 0.248 0.188 15 10 yes 1.145 1 2
1 39 LYS QB 61 no 90.0 91.4 0.018 0.019 0.002 11 6 no 0.129 0 0
1 39 LYS QD 92 no 70.0 82.4 0.129 0.156 0.027 6 3 no 0.473 0 0
1 39 LYS QE 63 no 70.0 55.9 0.585 1.047 0.462 11 9 yes 1.120 3 7
1 39 LYS QG 46 no 100.0 81.0 6.270 7.738 1.468 14 9 yes 1.579 6 14
1 40 ASP QB 95 no 90.0 85.6 0.279 0.326 0.047 5 2 no 0.663 0 1
1 41 PRO QB 93 no 80.0 86.2 0.062 0.072 0.010 6 4 no 0.000 0 0
1 41 PRO QD 99 no 80.0 36.6 0.027 0.074 0.047 5 4 no 0.663 0 1
1 41 PRO QG 81 no 100.0 100.0 0.023 0.023 0.000 7 3 no 0.000 0 0
1 42 LEU QB 53 no 80.0 69.7 1.353 1.940 0.587 13 9 yes 1.380 1 3
1 42 LEU QD 90 no 90.0 78.1 0.401 0.513 0.112 6 2 no 0.203 0 0
1 43 GLY QA 36 no 100.0 99.6 1.197 1.202 0.005 16 9 no 0.159 0 0
1 44 ARG QB 41 no 100.0 86.5 2.723 3.147 0.424 15 6 yes 1.100 1 7
1 44 ARG QD 101 no 70.0 50.1 0.522 1.041 0.519 5 5 no 0.867 0 3
1 44 ARG QG 60 no 90.0 57.4 0.484 0.844 0.360 11 6 yes 1.223 1 3
1 45 ASP QB 78 no 90.0 81.8 0.693 0.847 0.154 8 1 yes 1.197 1 1
1 46 SER QB 79 no 90.0 44.9 6.438 14.330 7.892 8 3 yes 2.311 11 11
1 47 ASP QB 55 no 60.0 23.8 2.690 11.288 8.597 12 4 yes 3.339 18 19
1 48 TRP QB 80 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 49 TRP QB 3 no 90.0 97.1 2.176 2.242 0.065 37 20 no 0.507 0 1
1 50 LYS QB 21 no 100.0 90.8 2.495 2.748 0.253 21 13 no 0.829 0 1
1 50 LYS QD 31 no 70.0 4.5 0.269 5.970 5.701 18 14 yes 2.915 10 10
1 50 LYS QE 77 no 70.0 3.5 0.121 3.444 3.323 9 7 yes 2.451 4 8
1 50 LYS QG 35 no 100.0 55.9 2.021 3.617 1.596 16 9 yes 2.042 5 6
1 51 VAL QG 4 no 70.0 47.9 4.015 8.379 4.363 37 25 yes 3.690 15 22
1 52 ARG QB 10 no 70.0 28.8 0.331 1.149 0.819 30 22 yes 1.375 4 4
1 52 ARG QD 66 no 50.0 33.6 0.286 0.853 0.566 10 9 yes 1.336 3 4
1 52 ARG QG 98 no 60.0 72.2 2.341 3.244 0.903 5 4 yes 1.192 4 5
1 54 LYS QB 83 no 90.0 25.0 0.081 0.324 0.243 7 4 no 0.285 0 0
1 54 LYS QD 91 no 80.0 63.6 0.118 0.186 0.068 6 3 no 0.792 0 1
1 54 LYS QE 87 no 40.0 1.6 0.002 0.107 0.105 7 7 no 0.895 0 1
1 54 LYS QG 75 no 90.0 94.7 1.833 1.936 0.103 9 5 no 0.872 0 1
1 55 ASN QB 82 no 80.0 54.7 0.213 0.389 0.176 7 4 no 0.745 0 1
1 55 ASN QD 97 no 60.0 20.4 0.049 0.240 0.191 5 3 no 0.285 0 0
1 56 GLY QA 73 no 70.0 57.5 1.849 3.217 1.368 9 4 yes 2.575 5 5
1 57 ASN QB 38 no 70.0 38.1 2.296 6.024 3.727 16 10 yes 1.154 1 9
1 57 ASN QD 74 no 30.0 46.3 0.022 0.047 0.025 9 5 no 0.370 0 0
1 58 ILE QG 17 no 70.0 59.7 0.147 0.247 0.099 23 20 no 0.325 0 0
1 59 GLY QA 28 no 100.0 98.9 0.725 0.733 0.008 18 10 no 0.228 0 0
1 60 TYR QB 34 no 100.0 99.8 2.175 2.180 0.005 16 1 no 0.141 0 0
1 61 ILE QG 37 no 50.0 80.3 0.161 0.201 0.040 16 10 no 0.849 0 2
1 62 PRO QB 16 no 100.0 96.3 0.522 0.542 0.020 23 13 no 0.283 0 0
1 62 PRO QD 19 no 100.0 85.0 0.410 0.482 0.072 22 15 no 0.366 0 0
1 62 PRO QG 12 no 100.0 95.3 1.163 1.220 0.058 27 13 no 0.254 0 0
1 63 TYR QB 49 no 100.0 97.5 0.561 0.576 0.015 13 4 no 0.252 0 0
1 64 ASN QB 56 yes 80.0 92.9 0.200 0.215 0.015 12 6 no 0.332 0 0
1 64 ASN QD 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 65 TYR QB 7 no 40.0 65.7 0.024 0.036 0.012 34 19 no 0.189 0 0
1 66 ILE QG 42 no 100.0 97.3 1.420 1.460 0.040 15 10 no 0.257 0 0
1 67 GLU QB 71 no 70.0 44.4 0.397 0.895 0.498 9 2 no 0.805 0 2
1 67 GLU QG 72 no 60.0 50.5 0.239 0.473 0.234 9 4 no 0.735 0 2
1 68 ILE QG 27 no 20.0 13.9 0.091 0.659 0.568 18 7 yes 1.792 2 2
1 69 ILE QG 33 no 90.0 79.9 2.485 3.109 0.624 17 11 yes 1.005 1 10
stop_
save_
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