NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
422794 |
2evn   |
6338 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2evn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 139
_Stereo_assign_list.Swap_count 19
_Stereo_assign_list.Swap_percentage 13.7
_Stereo_assign_list.Deassign_count 50
_Stereo_assign_list.Deassign_percentage 36.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 42.284
_Stereo_assign_list.Total_e_high_states 329.169
_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 6 PRO QB 36 no 85.0 52.4 1.015 1.938 0.923 16 11 yes 1.787 5 10
1 6 PRO QD 56 no 80.0 68.1 1.670 2.452 0.782 12 8 yes 1.931 4 4
1 6 PRO QG 108 no 75.0 47.6 0.546 1.145 0.600 6 5 no 0.897 0 1
1 7 LYS QB 128 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 7 LYS QE 104 no 65.0 40.6 0.841 2.071 1.229 6 3 yes 1.899 9 25
1 7 LYS QG 132 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 8 ILE QG 63 yes 80.0 62.0 1.583 2.553 0.970 11 4 yes 1.301 9 12
1 9 VAL QG 26 no 90.0 88.2 10.138 11.493 1.354 19 6 yes 2.117 5 8
1 10 TRP QB 45 no 100.0 99.2 3.654 3.682 0.028 14 5 no 0.121 0 0
1 11 ASN QB 28 no 100.0 99.9 3.375 3.378 0.002 19 8 no 0.128 0 0
1 11 ASN QD 78 no 95.0 71.5 0.713 0.998 0.285 9 7 yes 1.224 3 4
1 12 GLU QB 38 yes 80.0 81.6 0.113 0.138 0.025 15 4 no 0.432 0 0
1 12 GLU QG 103 no 75.0 30.5 0.010 0.032 0.022 6 3 no 0.381 0 0
1 13 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 14 LYS QB 35 no 100.0 94.7 5.337 5.639 0.302 16 9 yes 1.378 2 8
1 14 LYS QD 114 no 90.0 9.8 0.006 0.064 0.058 5 3 no 0.647 0 2
1 14 LYS QE 85 no 35.0 29.8 0.339 1.137 0.798 8 6 yes 1.692 3 8
1 14 LYS QG 71 no 45.0 63.7 0.641 1.006 0.365 10 8 no 0.621 0 1
1 15 ARG QB 79 no 40.0 45.5 0.035 0.077 0.042 8 2 no 0.678 0 2
1 15 ARG QD 137 no 60.0 83.3 0.424 0.510 0.085 2 1 yes 1.547 4 9
1 15 ARG QG 95 no 90.0 49.3 0.375 0.760 0.385 6 1 yes 1.688 3 5
1 16 ARG QB 6 no 75.0 54.5 0.481 0.883 0.402 27 12 yes 1.066 1 12
1 16 ARG QD 107 no 70.0 76.9 1.415 1.839 0.424 6 5 no 0.967 0 6
1 16 ARG QG 89 yes 80.0 79.2 1.209 1.526 0.317 7 3 yes 1.611 2 4
1 17 PHE QB 12 no 100.0 99.0 2.388 2.412 0.024 23 6 no 0.205 0 0
1 18 GLU QB 21 no 75.0 51.2 1.185 2.316 1.131 20 8 yes 1.507 10 19
1 18 GLU QG 120 no 30.0 46.3 0.091 0.197 0.106 4 1 no 0.702 0 5
1 20 GLU QB 62 yes 100.0 78.1 6.758 8.651 1.893 11 3 yes 1.581 4 4
1 20 GLU QG 134 yes 80.0 91.7 0.500 0.546 0.045 3 3 no 0.440 0 0
1 21 ASP QB 52 yes 100.0 91.5 1.237 1.352 0.115 12 4 no 0.989 0 2
1 22 HIS QB 94 no 100.0 100.0 0.039 0.039 0.000 6 0 no 0.014 0 0
1 23 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 23 GLU QG 53 no 40.0 3.7 0.089 2.377 2.288 12 5 yes 1.497 23 31
1 25 PHE QB 25 no 100.0 93.3 5.670 6.080 0.410 19 5 yes 1.097 7 8
1 26 ILE QG 61 no 60.0 54.7 0.856 1.566 0.710 11 3 yes 1.019 1 14
1 27 GLU QB 65 no 80.0 79.6 1.811 2.276 0.465 11 6 yes 1.541 4 8
1 27 GLU QG 50 no 80.0 89.5 0.411 0.460 0.048 13 7 no 0.451 0 0
1 28 TYR QB 20 no 100.0 99.8 2.746 2.750 0.004 20 4 no 0.130 0 0
1 29 LYS QB 19 no 80.0 72.6 0.995 1.372 0.376 21 12 no 0.810 0 2
1 29 LYS QD 83 no 65.0 91.5 0.475 0.519 0.044 8 5 yes 1.350 6 6
1 29 LYS QE 84 no 80.0 44.8 0.202 0.450 0.248 8 6 yes 1.261 1 3
1 29 LYS QG 64 yes 95.0 78.5 0.502 0.640 0.138 11 6 no 0.765 0 2
1 30 MET QB 51 no 80.0 75.0 0.022 0.029 0.007 13 8 no 0.425 0 0
1 30 MET QG 55 no 85.0 85.2 0.785 0.921 0.137 12 6 no 0.913 0 5
1 31 ARG QB 15 no 95.0 84.3 1.575 1.869 0.294 23 14 yes 1.289 2 3
1 31 ARG QD 77 no 80.0 95.1 1.326 1.393 0.068 9 6 no 0.679 0 2
1 31 ARG QG 113 no 90.0 84.6 0.248 0.294 0.045 5 3 no 0.952 0 1
1 32 ASN QB 8 no 100.0 98.4 5.154 5.238 0.083 26 14 yes 1.248 1 1
1 32 ASN QD 92 no 100.0 97.3 3.137 3.224 0.087 7 6 no 0.000 0 0
1 33 ASN QB 68 no 70.0 89.1 0.931 1.045 0.114 10 4 yes 1.216 5 20
1 33 ASN QD 136 yes 80.0 91.9 0.712 0.775 0.063 2 1 no 0.053 0 0
1 34 GLY QA 44 no 100.0 92.5 4.164 4.501 0.337 14 5 yes 1.141 3 8
1 35 LYS QB 40 no 100.0 100.0 1.404 1.404 0.000 15 10 no 0.031 0 0
1 35 LYS QD 131 no 95.0 96.0 0.581 0.605 0.024 3 1 no 0.665 0 1
1 35 LYS QE 125 no 65.0 65.0 0.213 0.327 0.115 4 4 no 0.623 0 3
1 35 LYS QG 49 no 100.0 82.4 3.733 4.530 0.797 13 7 yes 1.471 8 12
1 36 VAL QG 16 no 100.0 99.6 15.190 15.243 0.053 22 8 no 0.593 0 1
1 37 MET QB 42 no 100.0 99.9 5.887 5.896 0.009 14 4 no 0.199 0 0
1 38 ASP QB 9 no 100.0 98.7 6.063 6.146 0.083 26 15 yes 1.150 1 5
1 39 LEU QB 39 no 100.0 87.5 1.432 1.637 0.205 15 7 no 0.205 0 0
1 39 LEU QD 5 no 100.0 100.0 17.368 17.368 0.000 28 13 no 0.000 0 0
1 40 VAL QG 18 no 85.0 85.3 4.373 5.124 0.751 21 10 yes 1.452 5 12
1 41 HIS QB 67 no 100.0 50.7 0.449 0.885 0.436 10 4 no 0.000 0 0
1 43 TYR QB 58 no 100.0 100.0 0.223 0.223 0.000 11 1 no 0.007 0 0
1 44 VAL QG 7 no 95.0 93.0 7.599 8.170 0.571 26 11 yes 1.401 4 10
1 45 PRO QD 75 no 100.0 100.0 0.308 0.308 0.000 9 2 no 0.038 0 0
1 47 PHE QB 47 no 75.0 41.4 1.863 4.501 2.638 13 4 yes 2.223 17 25
1 48 LYS QB 32 no 100.0 55.2 0.256 0.463 0.208 17 10 no 0.836 0 5
1 48 LYS QD 72 yes 95.0 100.0 0.263 0.263 0.000 10 9 no 0.000 0 0
1 48 LYS QE 88 no 65.0 59.0 0.739 1.252 0.513 7 3 yes 1.616 3 6
1 48 LYS QG 87 no 95.0 97.6 0.161 0.165 0.004 7 3 no 0.280 0 0
1 49 ARG QB 122 no 50.0 35.0 0.273 0.779 0.506 4 2 no 0.792 0 7
1 49 ARG QD 102 no 65.0 73.7 0.100 0.136 0.036 6 3 no 0.650 0 1
1 49 ARG QG 98 no 70.0 63.8 1.468 2.300 0.832 6 2 yes 1.150 7 17
1 50 GLY QA 97 no 50.0 19.4 0.168 0.864 0.696 6 2 yes 1.730 7 12
1 51 LEU QB 82 no 85.0 89.2 1.125 1.262 0.136 8 4 no 0.223 0 0
1 51 LEU QD 101 no 65.0 60.1 0.323 0.538 0.215 6 3 yes 1.084 1 1
1 52 GLY QA 74 no 100.0 98.3 0.674 0.686 0.012 9 2 no 0.074 0 0
1 53 LEU QB 27 no 100.0 93.1 3.926 4.215 0.289 19 8 yes 1.166 1 2
1 53 LEU QD 4 no 95.0 81.9 6.689 8.163 1.474 29 15 yes 1.814 5 15
1 55 SER QB 133 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 56 HIS QB 41 yes 90.0 92.8 1.556 1.675 0.120 14 4 yes 1.170 1 1
1 57 LEU QB 31 no 100.0 100.0 2.231 2.232 0.001 18 7 no 0.063 0 0
1 57 LEU QD 1 no 100.0 100.0 5.044 5.044 0.000 36 9 no 0.050 0 0
1 58 CYS QB 22 no 100.0 99.3 5.783 5.823 0.040 20 9 no 0.536 0 1
1 59 VAL QG 13 no 100.0 100.0 10.852 10.853 0.001 23 7 no 0.062 0 0
1 62 PHE QB 30 no 100.0 98.1 3.544 3.614 0.070 18 5 no 0.567 0 1
1 63 GLU QB 96 yes 100.0 100.0 0.178 0.178 0.000 6 2 no 0.000 0 0
1 63 GLU QG 43 no 55.0 88.4 0.782 0.884 0.103 14 5 no 0.567 0 1
1 64 HIS QB 24 no 90.0 90.4 2.546 2.818 0.272 19 1 yes 1.193 2 6
1 67 SER QB 127 no 10.0 84.1 0.000 0.000 0.000 3 0 no 0.001 0 0
1 68 HIS QB 29 no 100.0 100.0 2.704 2.704 0.000 18 4 no 0.054 0 0
1 70 ILE QG 60 no 100.0 100.0 0.919 0.919 0.000 11 3 no 0.010 0 0
1 71 SER QB 118 no 15.0 99.1 0.000 0.000 0.000 4 1 no 0.008 0 0
1 72 ILE QG 11 no 100.0 99.3 1.650 1.661 0.011 23 6 no 0.167 0 0
1 74 PRO QB 34 no 100.0 99.9 5.254 5.258 0.004 16 5 no 0.157 0 0
1 74 PRO QD 138 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 PRO QG 81 no 45.0 99.5 0.032 0.033 0.000 8 4 no 0.000 0 0
1 75 SER QB 111 no 50.0 76.6 0.618 0.807 0.189 5 1 yes 1.312 9 10
1 76 CYS QB 3 no 90.0 84.8 0.648 0.763 0.116 29 6 no 0.801 0 3
1 77 SER QB 130 no 40.0 45.4 0.207 0.456 0.249 3 1 no 0.879 0 8
1 78 TYR QB 73 no 100.0 99.9 0.907 0.908 0.001 9 1 no 0.141 0 0
1 79 VAL QG 2 no 100.0 99.4 29.014 29.203 0.189 32 8 yes 1.361 2 2
1 81 ASP QB 66 yes 100.0 77.7 1.396 1.796 0.400 10 3 yes 1.264 3 8
1 83 PHE QB 59 yes 80.0 94.2 2.973 3.156 0.183 11 3 no 0.708 0 3
1 84 LEU QB 23 no 100.0 51.4 1.490 2.898 1.408 20 10 yes 1.153 1 7
1 84 LEU QD 17 no 100.0 99.7 7.990 8.011 0.021 22 10 no 0.185 0 0
1 85 PRO QB 54 no 100.0 95.0 1.589 1.674 0.085 12 6 no 0.609 0 3
1 85 PRO QD 14 no 100.0 87.9 1.890 2.150 0.260 23 14 no 0.216 0 0
1 85 PRO QG 123 no 25.0 94.1 0.505 0.536 0.032 4 3 no 0.757 0 1
1 86 ARG QB 76 no 90.0 79.2 2.266 2.861 0.594 9 6 yes 1.099 2 6
1 86 ARG QD 91 no 85.0 71.6 1.278 1.784 0.506 7 4 no 0.749 0 3
1 87 ASN QB 46 no 45.0 61.9 0.614 0.992 0.378 13 4 yes 1.505 2 9
1 87 ASN QD 105 yes 100.0 98.9 0.632 0.639 0.007 6 4 no 0.026 0 0
1 88 PRO QB 70 no 65.0 52.6 0.006 0.011 0.005 10 6 no 0.130 0 0
1 88 PRO QD 48 yes 100.0 99.0 0.539 0.545 0.005 13 7 no 0.130 0 0
1 88 PRO QG 106 no 100.0 100.0 1.736 1.736 0.000 6 5 no 0.038 0 0
1 89 SER QB 135 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 90 TRP QB 37 no 100.0 99.9 2.048 2.050 0.003 15 3 no 0.120 0 0
1 91 LYS QB 110 yes 80.0 83.2 0.187 0.225 0.038 5 1 no 0.487 0 0
1 91 LYS QE 139 no 65.0 52.7 1.062 2.016 0.954 1 1 no 0.942 0 3
1 92 PRO QB 100 no 100.0 99.9 0.508 0.508 0.000 6 3 no 0.059 0 0
1 92 PRO QD 80 no 50.0 96.8 0.264 0.273 0.009 8 4 no 0.487 0 0
1 92 PRO QG 121 no 100.0 99.5 0.056 0.056 0.000 4 2 no 0.494 0 0
1 93 LEU QB 33 no 100.0 99.7 0.239 0.240 0.001 16 5 no 0.079 0 0
1 93 LEU QD 10 no 100.0 96.8 10.357 10.699 0.342 25 12 no 0.099 0 0
1 94 ILE QG 109 yes 95.0 99.0 0.334 0.338 0.003 5 1 no 0.222 0 0
1 95 HIS QB 115 yes 95.0 96.5 2.550 2.642 0.092 4 0 yes 1.273 1 1
1 96 SER QB 93 no 50.0 28.3 0.281 0.993 0.712 6 0 yes 1.519 6 13
1 97 GLU QB 69 no 85.0 71.7 3.562 4.965 1.403 10 5 yes 1.769 5 11
1 97 GLU QG 129 no 95.0 94.4 0.538 0.570 0.032 3 1 no 0.757 0 1
1 98 VAL QG 57 no 100.0 99.8 2.544 2.549 0.005 11 1 no 0.134 0 0
1 99 PHE QB 126 no 80.0 56.4 0.051 0.090 0.039 3 0 no 0.826 0 3
1 100 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 100 LYS QD 90 no 60.0 24.1 0.545 2.263 1.718 7 4 yes 1.958 18 28
1 100 LYS QE 124 yes 85.0 51.8 0.520 1.004 0.484 4 4 yes 1.080 1 1
1 100 LYS QG 99 no 70.0 77.8 0.637 0.819 0.182 6 3 no 0.328 0 0
1 101 SER QB 112 no 35.0 6.5 0.107 1.650 1.543 5 2 yes 1.838 7 12
1 102 SER QB 116 no 65.0 64.4 0.342 0.531 0.189 4 1 yes 1.633 4 6
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 7:45:35 AM GMT (wattos1)