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 |
|
|
601043 |
2nbh   |
25976 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nbh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_Stereo_assign_list.Swap_count 32
_Stereo_assign_list.Swap_percentage 26.2
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 20.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 36.717
_Stereo_assign_list.Total_e_high_states 366.915
_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 18 GLY QA 121 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 PRO QD 97 no 95.0 92.2 0.322 0.350 0.027 4 0 no 0.495 0 0
1 21 PRO QB 55 no 70.0 36.5 0.389 1.064 0.675 9 5 no 0.947 0 6
1 21 PRO QD 74 yes 75.0 68.5 0.557 0.812 0.256 7 6 no 0.947 0 6
1 21 PRO QG 93 no 100.0 98.2 0.380 0.387 0.007 5 3 no 0.107 0 0
1 22 LYS QB 83 yes 75.0 72.5 0.482 0.664 0.183 6 2 yes 1.477 1 3
1 22 LYS QG 100 no 75.0 29.0 0.033 0.114 0.081 4 2 no 0.606 0 3
1 23 SER QB 73 no 45.0 54.2 0.616 1.136 0.520 7 2 yes 1.318 3 11
1 24 CYS QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 SER QB 120 no 70.0 32.6 0.019 0.059 0.040 1 0 no 0.365 0 0
1 26 SER QB 119 no 30.0 35.2 0.014 0.039 0.025 1 0 no 0.358 0 0
1 27 GLY QA 108 no 20.0 100.0 0.002 0.002 0.000 3 2 no 0.000 0 0
1 28 PRO QB 80 yes 90.0 98.7 0.516 0.523 0.007 6 1 no 0.189 0 0
1 28 PRO QD 67 no 80.0 87.4 0.685 0.784 0.099 8 6 no 0.756 0 4
1 28 PRO QG 85 no 70.0 52.8 1.138 2.155 1.018 6 6 yes 2.440 4 9
1 29 VAL QG 8 no 100.0 99.8 24.863 24.911 0.049 24 5 no 0.491 0 0
1 30 TYR QB 45 yes 100.0 99.5 2.360 2.372 0.011 10 1 no 0.240 0 0
1 31 CYS QB 28 no 90.0 61.7 0.209 0.339 0.130 14 4 yes 1.257 1 2
1 32 CYS QB 23 no 100.0 80.3 2.319 2.887 0.569 15 3 no 0.121 0 0
1 33 ASN QB 29 yes 75.0 29.0 1.152 3.974 2.822 14 5 yes 1.648 5 14
1 33 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 34 LYS QB 54 yes 80.0 66.9 2.153 3.220 1.067 9 4 yes 1.393 3 11
1 34 LYS QD 99 no 65.0 31.8 0.187 0.588 0.401 4 1 yes 1.662 2 5
1 34 LYS QE 122 no 40.0 22.2 0.112 0.506 0.393 1 1 no 0.591 0 1
1 34 LYS QG 90 no 80.0 63.8 0.075 0.117 0.043 5 2 no 0.512 0 1
1 36 GLU QB 15 yes 100.0 60.6 3.005 4.956 1.951 19 8 no 0.140 0 0
1 36 GLU QG 32 no 25.0 1.7 0.025 1.473 1.448 13 7 yes 1.222 5 17
1 37 ASP QB 72 no 20.0 15.1 0.038 0.254 0.215 7 1 yes 0.543 0 13
1 38 SER QB 101 no 50.0 93.4 0.914 0.979 0.065 4 3 no 0.531 0 1
1 39 LYS QB 88 no 100.0 85.2 0.997 1.170 0.173 5 1 no 0.659 0 8
1 39 LYS QD 113 no 50.0 2.1 0.012 0.563 0.552 2 0 yes 1.149 5 15
1 39 LYS QG 71 no 60.0 21.9 0.148 0.676 0.528 7 1 no 0.688 0 24
1 40 HIS QB 59 no 95.0 88.4 0.384 0.434 0.050 8 0 no 0.659 0 1
1 41 LEU QB 38 no 55.0 58.8 0.127 0.215 0.089 11 3 no 0.219 0 0
1 41 LEU QD 13 no 75.0 75.4 13.450 17.848 4.398 21 8 yes 2.361 23 42
1 42 ASP QB 60 yes 80.0 89.8 0.254 0.282 0.029 8 1 no 0.260 0 0
1 43 LYS QB 70 no 70.0 36.1 0.244 0.676 0.432 7 1 yes 1.251 6 6
1 43 LYS QD 114 no 35.0 31.5 0.104 0.331 0.227 2 1 yes 1.390 2 3
1 43 LYS QG 107 no 30.0 83.7 0.016 0.019 0.003 3 2 no 0.000 0 0
1 44 GLY QA 112 yes 100.0 100.0 0.483 0.483 0.000 2 0 no 0.000 0 0
1 48 LEU QB 20 yes 100.0 100.0 1.934 1.934 0.000 16 5 no 0.020 0 0
1 48 LEU QD 5 no 100.0 99.2 13.592 13.696 0.104 26 8 no 0.174 0 0
1 49 LEU QB 14 yes 100.0 99.0 1.097 1.108 0.011 19 6 no 0.129 0 0
1 49 LEU QD 2 no 100.0 97.9 19.665 20.078 0.413 27 9 no 0.113 0 0
1 50 GLY QA 52 no 100.0 98.7 0.883 0.895 0.012 9 2 no 0.129 0 0
1 51 LEU QB 27 yes 100.0 99.9 2.524 2.527 0.004 14 4 no 0.012 0 0
1 51 LEU QD 40 no 100.0 98.9 2.266 2.292 0.026 11 4 no 0.199 0 0
1 52 LEU QB 53 yes 100.0 100.0 1.186 1.186 0.000 9 3 no 0.021 0 0
1 52 LEU QD 9 no 100.0 76.0 5.446 7.162 1.716 23 9 yes 1.465 4 4
1 53 ASN QB 47 no 95.0 90.9 0.239 0.263 0.024 10 4 no 0.510 0 1
1 53 ASN QD 102 no 20.0 38.5 0.000 0.000 0.000 4 4 no 0.042 0 0
1 54 ILE QG 22 no 100.0 91.7 0.947 1.033 0.086 15 1 no 0.049 0 0
1 55 LYS QB 46 yes 75.0 91.0 1.527 1.679 0.152 10 4 no 0.637 0 5
1 55 LYS QD 92 no 95.0 84.5 0.273 0.323 0.050 5 3 no 0.576 0 1
1 55 LYS QE 117 no 30.0 2.4 0.005 0.205 0.200 2 2 no 0.837 0 6
1 55 LYS QG 56 no 95.0 59.9 0.411 0.686 0.275 9 6 no 0.837 0 7
1 56 ILE QG 25 no 100.0 83.2 0.091 0.109 0.018 14 2 no 0.156 0 0
1 57 GLY QA 77 yes 100.0 100.0 0.706 0.706 0.000 6 0 no 0.000 0 0
1 58 ASP QB 62 no 95.0 100.0 0.024 0.024 0.000 8 3 no 0.000 0 0
1 59 LEU QB 36 yes 100.0 98.9 0.501 0.507 0.006 12 5 no 0.226 0 0
1 59 LEU QD 11 no 100.0 98.6 9.580 9.718 0.137 22 6 no 0.531 0 1
1 60 LYS QB 61 no 85.0 69.5 0.095 0.137 0.042 8 3 no 0.520 0 5
1 60 LYS QD 106 no 25.0 67.6 0.094 0.140 0.045 3 2 no 0.606 0 2
1 60 LYS QE 116 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 60 LYS QG 84 no 75.0 9.7 0.023 0.238 0.215 6 3 yes 0.558 0 17
1 61 ASP QB 42 no 80.0 66.7 0.081 0.122 0.040 10 0 no 0.527 0 1
1 62 LEU QB 16 yes 100.0 95.8 0.738 0.770 0.032 18 6 no 0.149 0 0
1 62 LEU QD 3 no 100.0 99.6 40.709 40.876 0.167 27 11 no 0.761 0 3
1 63 VAL QG 4 no 100.0 99.4 21.574 21.703 0.129 26 7 no 0.440 0 0
1 64 GLY QA 24 no 100.0 89.3 2.257 2.528 0.271 15 5 no 0.862 0 6
1 65 LEU QB 89 yes 100.0 99.9 0.213 0.213 0.000 5 2 no 0.038 0 0
1 65 LEU QD 17 no 100.0 99.2 22.292 22.462 0.171 18 10 no 0.955 0 4
1 66 ASN QB 65 no 55.0 21.8 0.180 0.825 0.645 8 4 yes 1.021 1 18
1 66 ASN QD 50 yes 75.0 87.4 0.449 0.514 0.065 10 7 no 0.313 0 0
1 67 CYS QB 76 no 60.0 94.8 0.135 0.143 0.007 6 0 no 0.185 0 0
1 68 SER QB 79 no 60.0 16.0 0.005 0.034 0.028 6 1 no 0.336 0 0
1 69 PRO QB 48 no 100.0 100.0 0.025 0.025 0.000 10 5 no 0.172 0 0
1 69 PRO QD 41 no 100.0 94.5 0.433 0.458 0.025 11 8 no 0.172 0 0
1 69 PRO QG 66 yes 100.0 100.0 0.361 0.361 0.000 8 6 no 0.000 0 0
1 70 LEU QB 35 no 100.0 96.2 0.210 0.218 0.008 12 4 no 0.093 0 0
1 70 LEU QD 6 no 90.0 92.0 6.661 7.242 0.580 25 12 yes 1.524 5 10
1 71 SER QB 105 no 50.0 40.6 0.641 1.577 0.936 3 2 yes 1.056 2 10
1 72 VAL QG 78 no 95.0 48.3 0.523 1.082 0.559 6 1 yes 3.153 2 2
1 73 ILE QG 44 no 65.0 46.9 0.148 0.316 0.168 10 1 yes 0.660 0 13
1 74 GLY QA 87 no 85.0 88.9 0.332 0.374 0.042 5 0 no 0.732 0 1
1 75 VAL QG 111 no 40.0 63.4 0.097 0.153 0.056 2 0 no 0.724 0 2
1 77 GLY QA 118 yes 85.0 84.4 0.228 0.270 0.042 1 0 no 0.712 0 2
1 78 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 78 ASN QD 109 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 80 CYS QB 64 no 60.0 36.2 0.021 0.058 0.037 8 4 no 0.273 0 0
1 81 SER QB 95 no 75.0 43.5 0.004 0.009 0.005 4 0 no 0.197 0 0
1 83 GLN QB 82 yes 100.0 99.8 3.626 3.632 0.007 6 2 no 0.133 0 0
1 83 GLN QE 63 yes 100.0 99.0 0.574 0.579 0.006 8 4 no 0.039 0 0
1 83 GLN QG 26 no 100.0 90.9 0.594 0.654 0.060 14 4 no 0.249 0 0
1 85 VAL QG 1 no 100.0 94.9 40.615 42.819 2.204 28 10 no 0.170 0 0
1 86 CYS QB 69 no 95.0 97.3 0.098 0.101 0.003 7 1 no 0.480 0 0
1 87 CYS QB 37 no 100.0 99.8 0.243 0.244 0.001 11 0 no 0.059 0 0
1 89 ASN QB 34 no 100.0 99.7 0.541 0.543 0.002 12 4 no 0.078 0 0
1 89 ASN QD 104 no 100.0 98.1 0.044 0.045 0.001 3 2 no 0.543 0 1
1 91 TYR QB 39 yes 80.0 86.6 2.501 2.886 0.386 11 4 yes 0.577 0 11
1 92 GLN QB 19 no 90.0 80.7 0.398 0.493 0.095 17 10 no 0.696 0 2
1 92 GLN QE 68 no 55.0 1.8 0.002 0.125 0.122 8 8 no 0.363 0 0
1 92 GLN QG 51 yes 100.0 99.0 1.952 1.972 0.020 10 8 no 0.281 0 0
1 93 HIS QB 94 no 90.0 71.6 0.084 0.117 0.033 4 0 no 0.441 0 0
1 94 GLY QA 75 yes 100.0 100.0 0.166 0.166 0.000 6 0 no 0.000 0 0
1 95 LEU QB 21 yes 100.0 93.0 6.751 7.263 0.512 16 8 no 0.098 0 0
1 95 LEU QD 7 no 100.0 91.6 20.436 22.313 1.877 25 14 no 0.937 0 9
1 96 VAL QG 10 no 90.0 75.3 6.403 8.498 2.095 22 4 yes 2.479 5 11
1 97 ASN QB 43 no 70.0 11.3 0.122 1.075 0.953 10 1 yes 1.068 6 34
1 98 VAL QG 12 no 100.0 100.0 13.936 13.941 0.005 21 2 no 0.101 0 0
1 99 GLY QA 58 no 100.0 100.0 0.049 0.049 0.000 8 0 no 0.536 0 1
1 100 CYS QB 18 yes 100.0 98.9 2.783 2.814 0.030 17 7 no 0.182 0 0
1 102 PRO QB 33 yes 100.0 99.6 0.726 0.729 0.003 13 12 no 0.087 0 0
1 102 PRO QD 49 no 85.0 87.0 0.555 0.638 0.083 10 6 no 0.761 0 3
1 102 PRO QG 30 yes 100.0 99.8 1.443 1.446 0.003 14 11 no 0.130 0 0
1 103 ILE QG 57 yes 100.0 99.4 0.999 1.005 0.006 8 0 no 0.079 0 0
1 104 ASN QB 81 no 55.0 79.1 0.001 0.001 0.000 6 2 no 0.053 0 0
1 104 ASN QD 115 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 105 ILE QG 31 yes 95.0 81.2 3.856 4.749 0.893 13 3 yes 2.380 6 8
1 106 GLY QA 86 no 50.0 3.1 0.001 0.038 0.037 5 0 no 0.294 0 0
1 107 LEU QB 98 no 45.0 39.5 0.130 0.328 0.198 4 1 no 0.671 0 10
1 107 LEU QD 91 no 45.0 27.5 0.360 1.310 0.950 5 3 yes 2.114 4 8
stop_
save_
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