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 |
|
|
412793 |
2bl5   |
6526 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2bl5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 139
_Stereo_assign_list.Swap_count 22
_Stereo_assign_list.Swap_percentage 15.8
_Stereo_assign_list.Deassign_count 39
_Stereo_assign_list.Deassign_percentage 28.1
_Stereo_assign_list.Model_count 17
_Stereo_assign_list.Total_e_low_states 44.944
_Stereo_assign_list.Total_e_high_states 226.874
_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 1 GLN QB 54 no 100.0 95.9 2.015 2.102 0.087 14 10 no 0.198 0 0
1 1 GLN QE 64 no 64.7 19.8 0.036 0.182 0.146 13 9 no 0.609 0 1
1 1 GLN QG 29 no 94.1 96.7 1.440 1.488 0.049 18 10 no 0.198 0 0
1 2 LEU QD 37 yes 82.4 60.7 1.945 3.205 1.260 16 6 yes 1.463 6 9
1 3 GLN QB 13 no 100.0 64.6 4.727 7.319 2.592 20 10 yes 1.991 3 4
1 3 GLN QE 33 no 100.0 69.5 0.821 1.181 0.360 17 13 no 0.318 0 0
1 3 GLN QG 12 no 100.0 70.1 0.913 1.302 0.389 20 10 yes 1.058 2 3
1 4 GLU QB 52 no 76.5 83.6 0.084 0.101 0.016 14 6 no 0.727 0 1
1 4 GLU QG 19 no 94.1 98.1 3.574 3.644 0.070 19 8 no 0.729 0 2
1 5 LYS QB 18 no 100.0 92.9 0.527 0.568 0.040 19 7 no 0.241 0 0
1 5 LYS QD 32 no 70.6 81.8 1.435 1.755 0.320 17 9 yes 1.456 12 27
1 5 LYS QG 3 no 94.1 57.9 1.740 3.006 1.266 26 15 yes 1.271 3 6
1 6 LEU QD 30 no 100.0 98.2 7.237 7.367 0.130 17 3 no 0.727 0 1
1 7 TYR QB 44 no 100.0 93.6 3.954 4.222 0.268 15 4 no 0.000 0 0
1 8 VAL QG 1 no 64.7 52.7 5.449 10.337 4.888 45 13 yes 2.010 21 51
1 9 PRO QB 62 yes 100.0 100.0 0.681 0.681 0.000 13 4 no 0.000 0 0
1 9 PRO QG 102 no 100.0 99.6 4.239 4.256 0.017 8 3 no 0.180 0 0
1 10 VAL QG 99 no 100.0 100.0 2.831 2.831 0.000 8 1 no 0.000 0 0
1 11 LYS QB 130 no 70.6 61.9 0.017 0.027 0.010 2 0 no 0.207 0 0
1 11 LYS QG 103 yes 88.2 95.8 0.412 0.430 0.018 7 0 no 0.453 0 0
1 12 GLU QB 24 no 100.0 99.9 3.118 3.120 0.002 18 5 no 0.078 0 0
1 12 GLU QG 76 no 100.0 100.0 0.315 0.315 0.000 11 4 no 0.000 0 0
1 13 TYR QB 60 no 100.0 99.9 2.829 2.831 0.001 13 3 no 0.044 0 0
1 14 PRO QB 82 no 100.0 100.0 0.244 0.244 0.000 10 4 no 0.000 0 0
1 14 PRO QG 115 no 100.0 100.0 0.193 0.193 0.000 5 3 no 0.000 0 0
1 15 ASP QB 111 no 58.8 71.8 0.185 0.258 0.073 6 0 no 0.932 0 8
1 16 PHE QB 66 no 100.0 100.0 1.969 1.970 0.001 12 0 no 0.062 0 0
1 17 ASN QB 77 no 94.1 76.9 0.325 0.422 0.097 11 5 no 0.708 0 1
1 17 ASN QD 78 yes 94.1 92.2 1.191 1.293 0.101 11 7 yes 1.108 1 1
1 18 PHE QB 112 no 100.0 79.1 3.174 4.012 0.838 6 2 yes 1.189 7 13
1 19 VAL QG 14 no 47.1 89.4 3.112 3.481 0.369 19 1 no 0.960 0 12
1 20 GLY QA 16 yes 94.1 74.2 0.174 0.235 0.061 19 6 yes 1.000 1 1
1 21 ARG QB 8 no 100.0 98.6 1.743 1.767 0.025 21 4 no 0.219 0 0
1 21 ARG QD 5 no 64.7 54.1 0.545 1.008 0.463 24 7 yes 1.494 5 19
1 21 ARG QG 43 yes 82.4 57.0 1.540 2.702 1.163 15 4 yes 1.684 10 15
1 23 LEU QD 57 no 76.5 89.7 1.260 1.405 0.145 13 1 yes 1.026 1 2
1 24 GLY QA 119 no 94.1 84.5 0.055 0.065 0.010 4 1 no 0.503 0 1
1 27 GLY QA 89 no 17.6 68.4 0.008 0.011 0.003 9 1 no 0.346 0 0
1 31 LYS QB 56 no 47.1 20.8 0.386 1.856 1.470 13 1 yes 1.031 2 17
1 32 GLN QB 17 yes 100.0 100.0 1.971 1.971 0.000 19 7 no 0.032 0 0
1 32 GLN QE 51 yes 100.0 99.5 1.333 1.340 0.007 14 5 no 0.209 0 0
1 32 GLN QG 53 no 100.0 100.0 1.289 1.289 0.000 14 7 no 0.000 0 0
1 33 LEU QB 9 no 94.1 99.3 1.590 1.601 0.011 20 3 no 0.425 0 0
1 33 LEU QD 42 no 64.7 34.6 1.408 4.068 2.660 15 4 yes 2.344 15 29
1 34 GLU QB 98 no 100.0 93.5 0.393 0.421 0.027 8 1 no 0.264 0 0
1 34 GLU QG 131 no 41.2 94.8 0.002 0.002 0.000 2 1 no 0.046 0 0
1 36 GLU QB 88 no 94.1 97.8 0.872 0.892 0.020 9 1 no 0.537 0 1
1 38 GLY QA 87 no 100.0 73.3 2.656 3.624 0.968 9 1 no 0.000 0 0
1 39 CYS QB 127 yes 76.5 75.9 0.866 1.140 0.275 3 2 no 0.899 0 8
1 40 LYS QB 31 no 64.7 29.1 0.417 1.433 1.016 17 8 yes 1.714 6 6
1 40 LYS QD 69 no 52.9 59.4 0.029 0.049 0.020 12 6 no 0.248 0 0
1 40 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.091 0 0
1 41 ILE QG 67 yes 100.0 100.0 0.419 0.419 0.000 12 3 no 0.000 0 0
1 42 MET QG 39 yes 100.0 99.9 2.031 2.034 0.003 15 1 no 0.111 0 0
1 43 VAL QG 34 no 100.0 94.2 2.898 3.075 0.177 16 2 no 0.534 0 2
1 44 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 44 ARG QD 28 no 88.2 72.1 2.951 4.094 1.142 18 10 yes 1.471 2 7
1 44 ARG QG 23 no 70.6 62.0 0.150 0.241 0.092 18 5 yes 1.039 1 5
1 45 GLY QA 72 no 100.0 99.4 0.786 0.791 0.005 11 2 no 0.181 0 0
1 47 GLY QA 104 no 23.5 95.3 0.044 0.046 0.002 7 1 no 0.147 0 0
1 50 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 50 ARG QD 63 no 76.5 35.3 0.695 1.966 1.271 13 5 yes 3.303 2 5
1 50 ARG QG 139 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 53 LYS QG 55 no 100.0 100.0 3.257 3.258 0.001 13 0 no 0.085 0 0
1 54 LYS QB 21 no 94.1 95.8 1.016 1.060 0.044 18 4 no 0.431 0 0
1 54 LYS QD 138 no 11.8 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 54 LYS QG 7 no 52.9 63.0 0.847 1.344 0.497 22 9 yes 1.743 11 21
1 55 GLU QG 97 yes 88.2 70.4 1.463 2.079 0.616 8 1 no 0.456 0 0
1 56 GLU QB 75 no 100.0 100.0 1.850 1.851 0.001 11 4 no 0.096 0 0
1 56 GLU QG 94 no 23.5 42.4 0.175 0.412 0.237 9 4 yes 1.156 4 8
1 57 GLN QB 68 no 94.1 94.7 0.675 0.712 0.037 12 4 no 0.662 0 1
1 57 GLN QE 27 no 70.6 58.9 3.246 5.510 2.263 18 10 yes 1.407 10 12
1 57 GLN QG 70 no 100.0 0.0 0.000 0.006 0.006 12 8 no 0.181 0 0
1 58 ASN QB 92 no 41.2 65.9 0.291 0.442 0.151 9 2 no 0.554 0 1
1 60 GLY QA 114 no 29.4 100.0 0.015 0.015 0.000 5 1 no 0.000 0 0
1 61 LYS QB 137 no 100.0 99.2 0.030 0.030 0.000 1 0 no 0.634 0 1
1 62 PRO QB 61 yes 82.4 71.8 0.400 0.557 0.157 13 4 no 0.927 0 3
1 62 PRO QD 136 no 100.0 99.4 1.241 1.248 0.008 1 0 no 0.173 0 0
1 63 ASN QB 26 yes 100.0 80.5 2.250 2.796 0.546 18 6 no 0.256 0 0
1 63 ASN QD 38 no 100.0 68.5 1.354 1.976 0.621 16 9 no 0.927 0 2
1 64 TRP QB 58 no 100.0 99.6 2.166 2.174 0.008 13 2 no 0.234 0 0
1 65 GLU QG 80 no 52.9 67.2 0.885 1.318 0.433 10 2 yes 1.434 1 5
1 67 LEU QB 86 no 47.1 99.5 0.042 0.042 0.000 9 1 no 0.061 0 0
1 68 ASN QB 74 no 100.0 99.0 0.124 0.125 0.001 11 4 no 0.074 0 0
1 68 ASN QD 25 no 64.7 32.1 0.116 0.363 0.247 18 6 no 0.712 0 8
1 70 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 71 LEU QB 73 no 70.6 89.1 0.712 0.799 0.087 11 4 no 0.157 0 0
1 71 LEU QD 2 no 88.2 88.6 10.318 11.642 1.324 30 5 yes 1.888 8 16
1 72 HIS QB 46 yes 100.0 100.0 2.371 2.371 0.000 14 1 no 0.006 0 0
1 73 VAL QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LEU QB 10 no 52.9 86.9 0.458 0.527 0.069 20 6 no 0.457 0 0
1 74 LEU QD 6 no 76.5 79.5 4.241 5.331 1.091 23 10 yes 1.403 8 16
1 77 VAL QG 15 no 94.1 84.5 3.049 3.606 0.557 19 3 yes 1.491 2 4
1 78 GLU QB 124 no 100.0 100.0 0.029 0.029 0.000 3 0 no 0.000 0 0
1 79 ASP QB 125 yes 100.0 63.1 0.213 0.337 0.124 3 1 no 0.000 0 0
1 82 ASN QB 123 no 5.9 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 85 GLU QB 40 yes 100.0 55.7 0.989 1.775 0.786 15 2 yes 1.304 9 11
1 86 LEU QB 50 no 100.0 98.6 0.802 0.814 0.012 14 4 no 0.320 0 0
1 86 LEU QD 108 no 52.9 57.2 0.424 0.741 0.317 7 5 no 0.555 0 5
1 87 LYS QB 79 no 94.1 98.3 1.642 1.670 0.029 10 0 no 0.514 0 1
1 88 LEU QB 36 yes 94.1 72.8 1.601 2.200 0.599 16 4 no 0.530 0 1
1 88 LEU QD 22 no 58.8 48.5 0.528 1.090 0.562 18 5 yes 1.565 8 17
1 89 LYS QD 122 yes 94.1 94.9 0.174 0.183 0.009 3 0 no 0.255 0 0
1 90 ARG QB 101 no 100.0 100.0 0.411 0.411 0.000 8 3 no 0.035 0 0
1 90 ARG QD 107 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 90 ARG QG 83 no 17.6 63.1 0.004 0.007 0.003 10 6 no 0.206 0 0
1 92 VAL QG 20 no 100.0 94.7 5.726 6.048 0.322 18 3 no 0.376 0 0
1 93 GLU QB 45 no 94.1 92.6 4.753 5.133 0.380 14 1 yes 1.320 3 5
1 93 GLU QG 135 no 70.6 41.9 0.084 0.201 0.117 1 0 yes 1.348 1 1
1 95 VAL QG 65 no 94.1 98.4 0.888 0.903 0.015 12 0 no 0.301 0 0
1 97 LYS QD 81 no 88.2 68.0 0.003 0.005 0.001 10 4 no 0.274 0 0
1 97 LYS QE 93 no 17.6 5.0 0.000 0.009 0.008 9 4 no 0.337 0 0
1 98 LEU QB 85 no 94.1 67.1 1.794 2.672 0.879 9 1 yes 2.388 1 18
1 98 LEU QD 120 no 70.6 86.4 0.516 0.597 0.081 4 2 yes 1.912 3 7
1 99 LEU QB 35 no 94.1 90.3 2.050 2.269 0.220 16 4 yes 1.457 1 3
1 99 LEU QD 4 no 64.7 41.8 2.203 5.275 3.071 24 6 yes 1.619 25 36
1 100 VAL QG 126 yes 82.4 58.2 0.936 1.608 0.672 3 2 no 0.943 0 1
1 101 PRO QB 41 no 100.0 100.0 0.915 0.915 0.000 15 4 no 0.049 0 0
1 101 PRO QD 11 yes 88.2 66.4 1.060 1.597 0.537 20 7 no 0.080 0 0
1 101 PRO QG 49 yes 100.0 73.9 2.012 2.722 0.710 14 3 no 0.075 0 0
1 104 GLU QB 129 no 11.8 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 105 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 106 GLU QB 117 no 35.3 4.9 0.007 0.151 0.143 4 0 no 0.658 0 5
1 109 LEU QB 100 no 100.0 100.0 0.539 0.539 0.000 8 2 no 0.000 0 0
1 109 LEU QD 91 no 94.1 90.9 2.532 2.785 0.253 9 2 yes 2.049 1 1
1 110 LYS QB 128 no 58.8 89.7 0.118 0.132 0.014 2 0 no 0.358 0 0
1 112 MET QG 48 no 94.1 95.0 5.067 5.332 0.265 14 3 no 0.957 0 6
1 113 LYS QB 133 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 114 LEU QD 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 116 GLU QG 90 no 100.0 97.8 2.507 2.563 0.055 9 2 no 0.957 0 1
1 117 LEU QD 96 no 94.1 97.0 4.657 4.800 0.143 8 1 no 0.640 0 4
1 120 LEU QB 132 no 88.2 85.6 1.078 1.260 0.181 1 0 yes 1.218 2 2
1 120 LEU QD 47 no 88.2 81.6 1.072 1.314 0.242 14 2 yes 1.057 1 5
1 121 ASN QD 71 no 70.6 69.1 0.653 0.945 0.292 11 2 yes 1.130 2 5
1 124 TYR QB 84 no 88.2 52.5 0.269 0.512 0.243 9 0 yes 1.331 2 4
1 126 ASP QB 109 no 70.6 51.0 0.140 0.274 0.134 6 0 yes 1.473 1 5
1 128 ASN QB 59 no 82.4 92.8 0.798 0.860 0.062 13 3 no 0.926 0 1
1 128 ASN QD 121 no 82.4 98.7 0.894 0.906 0.012 4 3 no 0.426 0 0
1 129 LEU QD 116 no 11.8 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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