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 |
|
|
583273 |
2mh0   |
19610 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mh0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 154
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 34
_Stereo_assign_list.Deassign_percentage 22.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 49.904
_Stereo_assign_list.Total_e_high_states 426.846
_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 3 MET QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLN QB 125 no 100.0 0.0 0.000 0.036 0.036 6 4 no 0.494 0 0
1 6 PRO QB 146 no 95.0 81.6 1.325 1.624 0.299 3 0 yes 0.749 0 14
1 6 PRO QD 100 no 100.0 0.0 0.000 0.142 0.142 10 4 no 0.494 0 0
1 7 GLN QB 142 no 100.0 0.0 0.000 0.028 0.028 4 0 no 0.412 0 0
1 8 ARG QB 151 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.250 0 0
1 8 ARG QG 141 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.410 0 0
1 11 PRO QB 140 no 100.0 98.8 1.690 1.711 0.021 4 0 no 0.299 0 0
1 11 PRO QD 120 no 100.0 0.0 0.000 0.060 0.060 6 0 no 0.390 0 0
1 12 VAL QG 110 no 100.0 0.0 0.000 0.046 0.046 8 0 no 0.572 0 2
1 15 ASP QB 91 no 100.0 0.0 0.000 0.100 0.100 10 0 no 0.438 0 0
1 16 LYS QB 90 no 100.0 95.9 1.215 1.266 0.051 10 0 no 0.511 0 1
1 16 LYS QD 109 no 100.0 0.0 0.000 0.012 0.012 8 0 no 0.359 0 0
1 18 LEU QB 50 no 100.0 92.2 7.095 7.699 0.603 15 2 yes 0.658 0 22
1 18 LEU QD 18 no 100.0 99.1 27.367 27.611 0.244 20 4 no 0.564 0 3
1 19 SER QB 67 no 5.0 0.0 0.000 0.242 0.242 14 4 no 0.720 0 6
1 20 ASP QB 10 no 100.0 84.0 4.703 5.597 0.895 22 2 yes 0.804 0 30
1 21 LEU QB 22 no 100.0 65.3 3.287 5.035 1.748 19 4 yes 1.054 1 46
1 21 LEU QD 3 no 15.0 0.0 0.000 1.356 1.356 28 14 yes 0.779 0 33
1 22 LEU QB 70 no 100.0 96.7 4.813 4.975 0.162 13 3 no 0.525 0 2
1 22 LEU QD 154 no 100.0 0.0 0.000 0.666 0.666 2 2 yes 0.876 0 11
1 23 ASP QB 108 no 90.0 0.0 0.000 0.123 0.123 8 0 no 0.525 0 1
1 24 PHE QB 2 no 100.0 92.9 13.077 14.084 1.007 29 4 yes 0.874 0 39
1 25 SER QB 139 no 0.0 0.0 0.000 0.030 0.030 4 0 no 0.246 0 0
1 26 MET QB 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 MET QG 11 no 100.0 83.9 9.265 11.041 1.777 22 4 yes 1.162 11 42
1 27 MET QB 53 no 90.0 66.1 0.730 1.105 0.375 15 3 no 0.610 0 4
1 27 MET QG 40 no 95.0 77.7 3.013 3.878 0.864 16 0 yes 0.800 0 39
1 28 PHE QB 36 no 100.0 92.5 3.892 4.208 0.317 17 5 no 0.706 0 3
1 29 PRO QB 126 no 100.0 79.9 2.474 3.095 0.621 5 0 yes 0.821 0 24
1 29 PRO QD 64 no 100.0 96.4 2.694 2.796 0.101 14 2 no 0.493 0 0
1 30 LEU QB 69 no 100.0 87.3 2.799 3.207 0.408 14 6 yes 0.764 0 16
1 30 LEU QD 20 no 100.0 0.0 0.000 0.031 0.031 20 12 no 0.248 0 0
1 31 PRO QB 113 no 100.0 92.6 2.427 2.622 0.194 7 0 no 0.792 0 4
1 31 PRO QD 58 no 100.0 98.0 1.603 1.635 0.032 15 6 no 0.248 0 0
1 32 VAL QG 137 no 100.0 0.0 0.000 0.055 0.055 4 0 no 0.454 0 0
1 34 ASN QD 150 no 0.0 0.0 0.000 0.168 0.168 2 0 no 0.616 0 9
1 36 LYS QB 149 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.161 0 0
1 36 LYS QG 107 no 100.0 0.0 0.000 0.018 0.018 8 0 no 0.516 0 1
1 38 ARG QB 136 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.202 0 0
2 5 GLN QB 122 no 100.0 0.0 0.000 0.091 0.091 6 2 no 0.516 0 2
2 5 GLN QE 71 no 90.0 84.8 1.011 1.192 0.182 13 4 no 0.623 0 5
2 7 PRO QB 119 no 100.0 98.6 3.071 3.115 0.044 6 0 no 0.467 0 0
2 7 PRO QD 118 no 100.0 87.4 2.094 2.397 0.303 6 0 yes 0.731 0 11
2 7 PRO QG 135 no 100.0 94.0 3.488 3.710 0.223 4 0 yes 0.553 0 10
2 11 ARG QG 49 no 100.0 97.2 6.643 6.834 0.190 15 0 no 0.513 0 2
2 12 ARG QG 144 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.273 0 0
2 13 LEU QB 77 no 100.0 98.9 1.847 1.868 0.021 12 2 no 0.237 0 0
2 13 LEU QD 31 no 20.0 0.0 0.000 1.930 1.930 18 6 yes 1.138 13 51
2 15 ILE QG 55 no 100.0 77.9 2.304 2.956 0.652 15 4 yes 1.039 2 19
2 16 GLN QE 7 no 100.0 90.7 3.326 3.665 0.339 24 7 no 0.571 0 6
2 16 GLN QG 16 no 100.0 87.4 0.498 0.570 0.072 20 3 no 0.512 0 1
2 17 ARG QG 75 no 100.0 74.5 3.642 4.887 1.245 12 0 yes 0.970 0 31
2 19 ILE QG 21 no 100.0 85.1 2.529 2.973 0.444 19 1 yes 0.782 0 19
2 20 GLN QB 59 no 100.0 75.9 0.916 1.207 0.291 15 7 no 0.500 0 0
2 20 GLN QE 85 no 100.0 87.4 3.560 4.073 0.513 11 7 no 0.557 0 7
2 20 GLN QG 30 no 100.0 92.4 7.224 7.820 0.596 18 6 yes 0.583 0 15
2 22 LEU QB 124 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 22 LEU QD 32 no 100.0 0.0 0.000 0.116 0.116 18 8 no 0.653 0 3
2 23 VAL QG 96 no 100.0 0.0 0.000 0.087 0.087 10 2 no 0.532 0 3
2 24 HIS QB 83 no 100.0 100.0 2.726 2.726 0.000 11 2 no 0.000 0 0
2 27 GLN QB 78 no 100.0 100.0 2.352 2.352 0.000 12 4 no 0.079 0 0
2 27 GLN QE 26 no 100.0 93.6 11.968 12.783 0.815 19 9 yes 0.805 0 18
2 27 GLN QG 29 no 100.0 95.9 12.623 13.168 0.545 18 5 no 0.752 0 10
2 28 CYS QB 19 no 100.0 90.2 6.944 7.700 0.756 20 6 yes 0.751 0 32
2 29 ARG QG 134 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.134 0 0
2 30 ASN QB 92 no 100.0 93.0 10.703 11.506 0.804 10 1 yes 1.369 7 12
2 30 ASN QD 47 no 95.0 71.2 2.558 3.592 1.034 16 4 yes 0.919 0 38
2 32 ASN QB 84 no 100.0 89.6 2.007 2.239 0.232 11 4 no 0.960 0 2
2 32 ASN QD 98 no 100.0 77.5 3.386 4.367 0.981 10 3 yes 1.320 5 12
2 33 CYS QB 153 no 100.0 0.0 0.000 0.204 0.204 2 2 no 0.000 0 0
2 34 SER QB 143 no 0.0 0.0 0.000 0.062 0.062 4 2 no 0.143 0 0
2 35 LEU QB 5 no 100.0 92.9 12.102 13.032 0.929 27 15 no 0.744 0 8
2 35 LEU QD 13 no 20.0 0.0 0.000 0.301 0.301 22 10 no 0.576 0 3
2 36 PRO QB 145 no 100.0 87.9 1.255 1.427 0.172 3 0 no 0.393 0 0
2 36 PRO QD 37 no 100.0 91.9 2.215 2.410 0.195 17 6 no 0.450 0 0
2 36 PRO QG 115 no 100.0 96.7 1.494 1.545 0.050 7 3 no 0.294 0 0
2 38 CYS QB 6 no 100.0 88.6 3.812 4.302 0.490 26 12 no 0.521 0 7
2 39 GLN QB 97 no 100.0 97.5 3.515 3.606 0.092 10 3 no 0.394 0 0
2 39 GLN QE 39 no 100.0 68.5 2.154 3.143 0.990 17 9 yes 1.008 2 14
2 39 GLN QG 28 no 100.0 88.6 4.450 5.024 0.574 18 4 no 0.858 0 13
2 40 LYS QG 89 no 95.0 0.0 0.000 0.236 0.236 10 0 no 0.653 0 8
2 41 MET QB 133 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.270 0 0
2 41 MET QG 106 no 100.0 0.0 0.000 0.145 0.145 8 0 no 0.776 0 3
2 42 LYS QB 52 no 100.0 87.4 2.930 3.354 0.424 15 3 yes 0.978 0 11
2 42 LYS QE 123 no 95.0 0.0 0.000 0.403 0.403 6 4 no 0.813 0 2
2 42 LYS QG 4 no 100.0 93.9 20.375 21.701 1.326 27 9 yes 0.850 0 51
2 43 ARG QB 81 no 100.0 84.7 1.835 2.168 0.333 11 0 yes 1.270 4 5
2 43 ARG QG 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 44 VAL QG 15 no 95.0 0.0 0.000 0.122 0.122 20 2 no 0.559 0 2
2 45 VAL QG 14 no 10.0 0.0 0.000 1.052 1.052 20 2 no 0.908 0 21
2 46 GLN QB 95 no 100.0 97.7 3.157 3.231 0.074 10 2 no 0.427 0 0
2 46 GLN QE 12 no 100.0 94.0 6.821 7.254 0.434 22 6 no 0.741 0 9
2 47 HIS QB 94 no 100.0 100.0 0.084 0.084 0.000 10 2 no 0.000 0 0
2 49 LYS QG 35 no 100.0 85.5 2.258 2.642 0.384 17 2 no 0.947 0 9
2 50 GLY QA 105 no 100.0 97.5 2.874 2.948 0.075 8 0 no 0.707 0 4
2 51 CYS QB 104 no 100.0 0.0 0.000 0.173 0.173 8 0 no 0.643 0 6
2 52 LYS QB 80 no 100.0 94.5 1.682 1.779 0.097 11 0 no 0.740 0 2
2 52 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.049 0 0
2 53 ARG QB 102 no 100.0 97.2 0.604 0.622 0.018 8 0 no 0.346 0 0
2 53 ARG QG 42 no 65.0 4.9 0.099 2.009 1.910 16 1 yes 1.195 11 52
2 54 LYS QB 51 no 100.0 86.5 2.743 3.169 0.427 15 3 no 0.828 0 13
2 54 LYS QD 54 no 90.0 68.8 1.428 2.077 0.649 15 4 no 0.834 0 10
2 54 LYS QG 62 no 100.0 97.6 2.870 2.939 0.070 14 1 no 0.625 0 2
2 56 ASN QD 131 no 100.0 0.0 0.000 0.108 0.108 4 0 no 0.424 0 0
2 59 CYS QB 45 no 100.0 93.1 7.781 8.361 0.581 16 3 yes 0.738 0 19
2 60 PRO QB 56 no 100.0 94.5 6.065 6.417 0.352 15 5 no 0.825 0 1
2 60 PRO QG 72 no 100.0 96.7 3.913 4.044 0.132 13 5 no 0.494 0 0
2 61 ILE QG 8 no 100.0 88.5 8.049 9.095 1.046 23 5 yes 0.771 0 46
2 62 CYS QB 82 no 100.0 94.2 0.846 0.898 0.052 11 2 no 0.424 0 0
2 63 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.043 0 0
2 63 LYS QG 87 no 100.0 82.8 1.368 1.651 0.283 10 0 no 0.696 0 6
2 64 GLN QE 34 no 100.0 65.5 1.022 1.560 0.538 17 2 yes 0.704 0 26
2 64 GLN QG 66 no 100.0 0.0 0.000 0.085 0.085 14 4 no 0.451 0 0
2 65 LEU QB 27 no 100.0 94.6 3.262 3.448 0.186 18 2 no 0.612 0 2
2 65 LEU QD 86 no 100.0 0.0 0.000 0.206 0.206 10 0 no 0.578 0 6
2 66 ILE QG 44 no 100.0 100.0 0.443 0.443 0.000 16 2 no 0.000 0 0
2 68 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 68 LEU QD 17 no 100.0 0.0 0.000 0.067 0.067 20 4 no 0.277 0 0
2 71 TYR QB 76 no 100.0 93.9 0.718 0.765 0.047 12 2 no 0.376 0 0
2 72 HIS QB 41 no 100.0 92.1 2.709 2.943 0.234 16 1 no 0.551 0 3
2 74 LYS QB 61 no 100.0 91.6 5.189 5.664 0.475 14 1 no 0.764 0 18
2 74 LYS QG 33 no 100.0 98.4 5.599 5.689 0.090 17 1 no 0.562 0 2
2 75 HIS QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 76 CYS QB 74 no 100.0 92.7 3.152 3.399 0.248 12 0 no 0.859 0 6
2 77 GLN QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 77 GLN QE 101 no 100.0 92.9 1.810 1.950 0.139 8 0 no 0.807 0 4
2 78 GLU QB 117 no 0.0 0.0 0.000 0.245 0.245 6 0 no 0.844 0 7
2 79 ASN QB 57 no 100.0 89.0 2.743 3.082 0.339 15 6 no 0.631 0 10
2 79 ASN QD 38 no 100.0 91.1 3.887 4.268 0.380 17 8 yes 0.773 0 13
2 80 LYS QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 80 LYS QD 79 no 100.0 0.0 0.000 0.366 0.366 12 6 no 0.804 0 14
2 80 LYS QG 121 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.123 0 0
2 81 CYS QB 43 no 100.0 89.8 2.719 3.028 0.309 16 2 no 0.656 0 5
2 82 PRO QB 127 no 95.0 95.4 0.322 0.337 0.015 5 1 no 0.507 0 1
2 82 PRO QD 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 82 PRO QG 65 no 100.0 96.9 1.870 1.930 0.059 14 4 no 0.318 0 0
2 83 VAL QG 1 no 100.0 0.0 0.000 0.498 0.498 32 8 no 0.765 0 16
2 84 PRO QB 114 no 100.0 90.9 6.137 6.749 0.612 7 3 yes 0.800 0 20
2 84 PRO QD 25 no 100.0 87.2 5.639 6.466 0.827 19 8 no 0.947 0 18
2 85 PHE QB 63 no 100.0 95.9 3.008 3.135 0.127 14 2 no 0.483 0 0
2 86 CYS QB 9 no 100.0 93.3 7.899 8.466 0.567 23 6 no 0.637 0 13
2 87 LEU QB 24 no 100.0 90.4 2.686 2.972 0.286 19 5 no 0.523 0 1
2 87 LEU QD 48 no 90.0 0.0 0.000 0.476 0.476 16 8 yes 0.648 0 13
2 88 ASN QB 46 no 100.0 94.7 6.464 6.823 0.359 16 4 no 0.739 0 9
2 88 ASN QD 112 no 100.0 0.0 0.000 0.074 0.074 8 6 no 0.284 0 0
2 89 ILE QG 60 no 100.0 92.7 1.735 1.872 0.137 14 0 no 0.448 0 0
2 90 LYS QD 147 no 0.0 0.0 0.000 0.062 0.062 2 0 no 0.448 0 0
2 90 LYS QE 99 no 90.0 0.0 0.000 0.524 0.524 10 4 no 0.570 0 3
2 90 LYS QG 73 no 100.0 84.4 2.186 2.590 0.403 12 0 no 0.815 0 14
2 91 GLN QB 23 no 100.0 92.3 3.213 3.482 0.269 19 5 no 0.606 0 6
2 91 GLN QE 68 no 100.0 96.3 2.863 2.972 0.109 14 6 no 0.559 0 2
2 91 GLN QG 93 no 5.0 0.0 0.000 0.189 0.189 10 2 no 0.599 0 3
2 92 LYS QB 116 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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