NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
441086 |
2ka7   |
16016 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ka7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 149
_Stereo_assign_list.Swap_count 42
_Stereo_assign_list.Swap_percentage 28.2
_Stereo_assign_list.Deassign_count 38
_Stereo_assign_list.Deassign_percentage 25.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 109.934
_Stereo_assign_list.Total_e_high_states 465.642
_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 2 LYS QB 149 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.107 0 0
1 3 MET QB 84 no 85.0 38.4 0.206 0.537 0.330 9 1 yes 1.352 3 3
1 3 MET QG 87 no 55.0 17.4 0.303 1.744 1.440 9 2 yes 2.999 6 11
1 4 LYS QB 139 yes 90.0 91.8 3.629 3.952 0.323 5 2 yes 1.053 1 2
1 5 LYS QB 70 no 100.0 53.0 2.670 5.038 2.368 12 4 no 0.084 0 0
1 5 LYS QG 129 no 55.0 5.1 0.155 3.060 2.905 6 2 yes 1.036 1 3
1 6 TYR QB 72 no 100.0 93.6 1.724 1.841 0.117 12 7 no 0.062 0 0
1 8 LYS QB 73 no 95.0 97.8 1.685 1.723 0.038 11 3 no 0.545 0 1
1 8 LYS QE 120 no 60.0 76.6 0.593 0.775 0.182 7 5 no 0.713 0 4
1 8 LYS QG 75 no 100.0 98.6 1.194 1.211 0.017 11 5 no 0.102 0 0
1 10 HIS QB 97 no 65.0 2.5 0.015 0.590 0.576 8 0 yes 1.389 4 12
1 11 GLU QG 69 no 40.0 10.9 0.036 0.332 0.296 12 4 no 0.176 0 0
1 14 SER QB 41 yes 100.0 17.6 0.827 4.689 3.862 15 2 yes 1.808 2 3
1 15 ILE QG 50 yes 95.0 93.6 1.354 1.447 0.092 14 0 no 0.784 0 3
1 16 GLU QB 146 no 35.0 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
1 17 ASP QB 123 no 60.0 28.3 0.010 0.036 0.026 6 0 no 0.439 0 0
1 18 LYS QB 138 yes 95.0 98.9 0.309 0.312 0.003 5 1 no 0.085 0 0
1 18 LYS QG 144 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 19 VAL QG 12 no 100.0 88.3 12.731 14.416 1.685 26 9 yes 1.659 2 2
1 22 VAL QG 2 no 80.0 66.8 8.785 13.145 4.360 35 14 yes 2.194 28 60
1 23 GLY QA 21 no 100.0 86.7 1.017 1.173 0.156 22 8 no 0.098 0 0
1 24 ILE QG 64 yes 100.0 99.9 0.733 0.734 0.001 12 1 no 0.085 0 0
1 26 ASN QB 109 no 65.0 55.1 0.935 1.695 0.760 8 4 yes 2.504 11 13
1 26 ASN QD 147 no 100.0 100.0 0.104 0.104 0.000 3 3 no 0.000 0 0
1 27 HIS QB 133 no 100.0 99.8 0.377 0.378 0.001 5 0 no 0.072 0 0
1 29 GLN QB 35 no 100.0 99.3 2.965 2.985 0.019 17 6 no 0.114 0 0
1 29 GLN QE 32 no 90.0 94.5 2.336 2.473 0.137 18 11 no 0.998 0 4
1 29 GLN QG 43 yes 80.0 40.0 0.346 0.864 0.518 15 5 yes 1.436 1 3
1 30 GLU QB 91 no 80.0 33.2 0.017 0.052 0.035 9 3 no 0.701 0 1
1 30 GLU QG 93 no 50.0 62.2 0.082 0.132 0.050 9 4 no 0.544 0 3
1 31 GLN QB 125 no 75.0 69.1 0.257 0.371 0.115 6 1 no 0.734 0 5
1 31 GLN QE 148 no 55.0 100.0 0.125 0.125 0.000 1 0 no 0.000 0 0
1 31 GLN QG 117 no 70.0 3.9 0.052 1.333 1.281 7 2 yes 1.587 3 25
1 32 LEU QB 61 no 100.0 99.6 3.047 3.059 0.012 13 7 no 0.074 0 0
1 32 LEU QD 10 no 80.0 66.6 2.976 4.468 1.491 27 8 yes 1.981 9 19
1 33 GLY QA 145 yes 95.0 90.4 0.999 1.105 0.106 4 1 no 0.083 0 0
1 34 ASP QB 108 yes 80.0 52.3 0.571 1.091 0.520 8 4 no 0.929 0 2
1 35 VAL QG 4 no 70.0 68.8 17.151 24.917 7.766 34 13 yes 2.831 43 67
1 36 VAL QG 16 no 60.0 39.9 5.568 13.965 8.397 24 9 yes 2.239 27 66
1 37 TYR QB 71 no 100.0 95.9 2.277 2.374 0.097 12 6 no 0.085 0 0
1 38 VAL QG 15 no 55.0 3.8 0.381 10.017 9.636 24 5 yes 2.693 59 94
1 39 ASP QB 38 no 100.0 99.5 2.385 2.397 0.012 16 4 no 0.276 0 0
1 40 LEU QB 54 no 100.0 98.9 2.077 2.099 0.022 14 9 no 0.081 0 0
1 40 LEU QD 6 no 70.0 62.2 6.662 10.710 4.048 32 16 yes 1.704 35 63
1 41 PRO QB 49 yes 100.0 95.6 2.730 2.855 0.125 15 8 no 0.071 0 0
1 41 PRO QD 18 yes 100.0 67.1 1.233 1.838 0.605 24 11 no 0.079 0 0
1 41 PRO QG 59 no 100.0 99.6 2.873 2.885 0.013 13 5 no 0.099 0 0
1 42 GLU QB 143 no 65.0 92.7 0.020 0.021 0.002 4 0 no 0.420 0 0
1 42 GLU QG 124 no 75.0 52.2 0.361 0.692 0.331 6 1 no 0.957 0 4
1 43 VAL QG 34 no 100.0 99.8 11.008 11.029 0.021 17 3 no 0.116 0 0
1 44 GLY QA 118 no 100.0 86.7 0.749 0.864 0.115 7 4 no 0.053 0 0
1 45 ARG QB 52 no 100.0 88.3 1.935 2.192 0.256 14 5 no 0.081 0 0
1 45 ARG QD 48 yes 100.0 77.7 0.960 1.234 0.275 15 8 no 0.089 0 0
1 45 ARG QG 114 yes 95.0 71.2 0.876 1.231 0.355 7 1 no 0.055 0 0
1 46 GLU QB 137 yes 100.0 97.9 0.224 0.228 0.005 5 1 no 0.093 0 0
1 46 GLU QG 76 no 80.0 91.6 0.685 0.749 0.063 10 2 no 0.841 0 1
1 47 VAL QG 3 no 90.0 90.1 33.133 36.784 3.651 34 10 yes 1.955 18 26
1 48 LYS QB 104 no 100.0 99.5 1.820 1.829 0.009 8 2 no 0.101 0 0
1 48 LYS QG 86 no 70.0 53.0 0.312 0.590 0.278 9 2 no 0.910 0 11
1 49 LYS QB 122 yes 90.0 75.9 0.971 1.278 0.308 6 0 yes 1.308 3 5
1 50 GLY QA 107 no 100.0 99.8 0.125 0.125 0.000 8 3 no 0.058 0 0
1 51 GLU QB 103 no 100.0 97.9 0.082 0.084 0.002 8 2 no 0.407 0 0
1 52 VAL QG 23 no 50.0 5.2 0.404 7.739 7.335 21 5 yes 1.730 66 97
1 53 VAL QG 1 yes 100.0 99.3 12.670 12.766 0.095 37 9 no 0.136 0 0
1 55 SER QB 51 no 35.0 22.8 0.143 0.625 0.483 14 5 no 0.388 0 0
1 56 ILE QG 83 no 100.0 99.2 2.049 2.064 0.016 9 1 no 0.100 0 0
1 57 GLU QB 31 no 95.0 45.5 2.148 4.715 2.568 18 9 no 0.126 0 0
1 57 GLU QG 37 yes 80.0 74.6 2.304 3.088 0.784 16 2 yes 1.538 5 13
1 58 SER QB 9 no 95.0 88.5 3.330 3.763 0.433 28 13 yes 1.095 2 9
1 59 VAL QG 24 yes 95.0 76.7 5.606 7.309 1.703 21 8 yes 1.441 2 9
1 64 ASP QB 68 no 100.0 99.3 2.205 2.220 0.015 12 4 no 0.095 0 0
1 65 VAL QG 7 no 100.0 99.5 20.226 20.330 0.105 30 6 no 0.124 0 0
1 66 TYR QB 90 no 100.0 99.7 1.451 1.455 0.005 9 3 no 0.081 0 0
1 68 PRO QB 79 no 75.0 62.1 0.941 1.514 0.574 10 5 no 0.073 0 0
1 68 PRO QD 89 no 100.0 95.9 0.708 0.738 0.030 9 3 no 0.071 0 0
1 68 PRO QG 77 no 100.0 92.9 3.009 3.241 0.232 10 3 no 0.087 0 0
1 69 LEU QB 58 no 100.0 96.3 2.512 2.609 0.097 13 5 no 0.080 0 0
1 69 LEU QD 22 no 75.0 67.7 9.929 14.676 4.747 22 10 yes 1.994 36 62
1 71 GLY QA 67 yes 100.0 98.5 0.474 0.481 0.007 12 4 no 0.260 0 0
1 72 LYS QB 106 no 45.0 11.6 0.164 1.413 1.249 8 3 yes 1.217 10 22
1 73 ILE QG 74 yes 100.0 95.2 1.029 1.082 0.052 11 4 no 0.081 0 0
1 74 VAL QG 20 yes 90.0 86.5 8.474 9.795 1.321 22 7 yes 2.252 9 19
1 75 GLU QB 56 yes 90.0 71.4 0.566 0.794 0.227 13 3 no 0.083 0 0
1 76 VAL QG 8 no 100.0 98.1 29.285 29.848 0.564 30 10 yes 1.355 4 4
1 77 ASN QB 19 yes 100.0 97.0 1.699 1.751 0.052 23 9 no 0.081 0 0
1 77 ASN QD 25 no 100.0 99.2 0.810 0.817 0.007 21 12 no 0.095 0 0
1 78 GLU QB 128 no 90.0 87.0 0.147 0.169 0.022 6 2 no 0.344 0 0
1 78 GLU QG 127 no 80.0 91.3 0.109 0.119 0.010 6 2 no 0.238 0 0
1 79 LYS QB 42 yes 100.0 85.4 0.639 0.748 0.109 15 5 no 0.499 0 0
1 79 LYS QG 102 no 60.0 11.2 0.018 0.158 0.140 8 2 no 0.499 0 0
1 80 LEU QB 39 no 100.0 97.5 2.355 2.415 0.060 16 7 no 0.112 0 0
1 80 LEU QD 13 yes 80.0 40.9 1.516 3.708 2.192 26 15 yes 2.672 10 23
1 81 ASP QB 96 no 70.0 86.0 0.082 0.095 0.013 8 0 no 0.522 0 2
1 83 GLU QB 136 yes 100.0 89.8 1.188 1.323 0.135 5 1 no 0.552 0 2
1 84 PRO QB 57 yes 100.0 52.9 2.822 5.336 2.515 13 4 no 0.099 0 0
1 84 PRO QD 82 no 100.0 89.2 0.217 0.243 0.026 9 1 no 0.552 0 2
1 84 PRO QG 126 no 100.0 61.2 1.893 3.095 1.202 6 2 no 0.016 0 0
1 85 GLU QB 142 no 65.0 10.5 0.008 0.074 0.066 4 0 no 0.582 0 4
1 86 LEU QB 63 no 100.0 95.5 1.009 1.056 0.047 13 8 no 0.087 0 0
1 86 LEU QD 11 yes 75.0 83.7 4.774 5.705 0.931 27 17 yes 2.156 5 13
1 87 ILE QG 116 no 30.0 76.4 0.030 0.039 0.009 7 2 no 0.207 0 0
1 88 ASN QB 53 no 100.0 88.2 4.289 4.863 0.575 14 6 no 0.377 0 0
1 88 ASN QD 45 no 100.0 60.1 1.121 1.865 0.744 15 6 no 0.085 0 0
1 89 LYS QB 60 no 80.0 89.2 0.887 0.994 0.107 13 7 no 0.684 0 4
1 89 LYS QG 101 yes 85.0 91.7 0.333 0.363 0.030 8 2 no 0.377 0 0
1 90 ASP QB 47 yes 100.0 85.0 2.690 3.164 0.475 15 7 no 0.093 0 0
1 91 PRO QB 111 yes 100.0 99.9 0.412 0.412 0.000 7 0 no 0.086 0 0
1 91 PRO QD 85 no 100.0 85.7 0.677 0.789 0.113 9 2 no 0.083 0 0
1 91 PRO QG 105 yes 100.0 99.8 1.981 1.984 0.004 8 3 no 0.092 0 0
1 92 GLU QB 141 yes 100.0 98.6 0.596 0.604 0.008 4 0 no 0.091 0 0
1 92 GLU QG 113 no 35.0 10.0 0.210 2.091 1.881 7 1 no 0.991 0 7
1 93 GLY QA 130 yes 100.0 99.8 1.244 1.247 0.003 6 3 no 0.243 0 0
1 94 GLU QB 62 no 100.0 85.9 4.107 4.781 0.674 13 8 no 0.215 0 0
1 94 GLU QG 80 no 85.0 94.4 1.441 1.526 0.086 10 6 no 0.363 0 0
1 95 GLY QA 28 no 100.0 92.1 2.859 3.106 0.246 19 10 no 0.102 0 0
1 96 TRP QB 55 yes 100.0 99.9 1.389 1.390 0.001 13 0 no 0.077 0 0
1 97 LEU QB 46 no 100.0 90.5 5.765 6.370 0.605 15 7 no 0.089 0 0
1 97 LEU QD 14 no 100.0 99.7 6.275 6.294 0.019 25 11 no 0.124 0 0
1 98 PHE QB 29 no 100.0 77.4 1.850 2.389 0.539 18 6 no 0.060 0 0
1 99 LYS QB 36 yes 100.0 77.8 1.637 2.104 0.468 17 7 no 0.078 0 0
1 99 LYS QG 110 yes 100.0 100.0 0.794 0.794 0.000 7 0 no 0.026 0 0
1 100 MET QB 33 no 65.0 18.2 0.351 1.929 1.578 17 2 yes 1.443 15 32
1 100 MET QG 26 no 90.0 47.7 0.400 0.839 0.439 20 5 yes 1.296 1 1
1 101 GLU QB 100 yes 100.0 81.7 2.835 3.469 0.635 8 2 yes 1.410 4 9
1 101 GLU QG 78 no 100.0 99.4 0.509 0.512 0.003 10 4 no 0.079 0 0
1 102 ILE QG 65 yes 100.0 99.2 1.423 1.435 0.012 12 3 no 0.090 0 0
1 103 SER QB 115 no 85.0 93.3 0.228 0.244 0.016 7 2 no 0.457 0 0
1 104 ASP QB 99 yes 80.0 90.9 0.384 0.423 0.038 8 1 no 0.547 0 1
1 105 GLU QB 92 no 100.0 99.3 1.361 1.370 0.009 9 4 no 0.095 0 0
1 107 GLU QB 66 yes 85.0 14.3 0.291 2.035 1.744 12 4 no 0.067 0 0
1 108 LEU QB 44 no 90.0 50.6 0.266 0.526 0.260 15 6 no 0.791 0 2
1 108 LEU QD 17 no 80.0 73.6 8.880 12.065 3.185 24 10 yes 2.344 20 31
1 109 GLU QB 135 no 95.0 81.1 0.351 0.432 0.082 5 1 yes 1.058 1 2
1 109 GLU QG 112 no 85.0 78.0 0.025 0.032 0.007 7 1 no 0.275 0 0
1 111 LEU QB 119 yes 100.0 99.8 0.538 0.539 0.001 7 5 no 0.082 0 0
1 111 LEU QD 27 no 70.0 70.0 4.027 5.749 1.723 20 8 yes 2.305 29 70
1 112 LEU QB 30 no 100.0 99.9 2.920 2.921 0.002 18 9 no 0.070 0 0
1 112 LEU QD 5 no 80.0 68.0 5.401 7.945 2.544 33 13 yes 2.348 17 32
1 113 ASP QB 95 no 90.0 83.6 0.387 0.463 0.076 8 0 yes 1.074 1 1
1 114 GLU QB 94 no 100.0 99.8 2.092 2.096 0.004 8 0 no 0.081 0 0
1 115 GLN QB 81 yes 100.0 99.9 1.557 1.559 0.002 9 0 no 0.094 0 0
1 117 TYR QB 40 no 100.0 93.7 1.159 1.237 0.077 16 9 no 0.070 0 0
1 118 GLN QB 140 no 80.0 66.1 0.172 0.260 0.088 4 0 no 0.656 0 4
1 118 GLN QG 132 no 90.0 78.3 0.440 0.563 0.122 5 0 yes 1.078 1 2
1 120 PHE QB 88 no 100.0 99.4 0.251 0.253 0.001 9 3 no 0.077 0 0
1 121 CYS QB 121 no 35.0 33.1 0.128 0.388 0.260 6 0 yes 1.315 2 4
1 123 GLN QB 134 no 35.0 3.2 0.002 0.059 0.057 5 1 no 0.415 0 0
1 123 GLN QG 98 no 50.0 97.5 0.059 0.061 0.002 8 1 no 0.076 0 0
1 124 GLU QB 131 no 65.0 74.9 0.003 0.005 0.001 5 0 no 0.177 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 2, 2024 1:42:06 PM GMT (wattos1)