NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
615100 |
2nch   |
26022 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nch
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 135
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 42
_Stereo_assign_list.Deassign_percentage 31.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 64.550
_Stereo_assign_list.Total_e_high_states 141.173
_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 MET QB 135 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.411 0 0
1 1 MET QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 2 VAL QG 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 3 LYS QB 104 no 100.0 0.0 0.000 0.097 0.097 6 4 no 0.000 0 0
1 3 LYS QD 98 no 80.0 10.8 0.330 3.059 2.730 6 0 yes 2.238 12 23
1 3 LYS QE 26 no 50.0 2.8 0.025 0.892 0.867 12 8 yes 1.022 1 15
1 3 LYS QG 50 no 100.0 56.9 0.101 0.178 0.076 10 4 no 0.277 0 0
1 5 GLU QB 49 no 80.0 32.6 0.682 2.093 1.411 10 4 yes 1.768 5 12
1 5 GLU QG 79 no 60.0 53.2 0.076 0.142 0.066 8 4 no 0.370 0 0
1 6 LYS QB 56 no 100.0 77.9 0.948 1.216 0.268 10 8 no 0.597 0 2
1 6 LYS QD 2 no 90.0 13.1 0.632 4.834 4.203 18 12 yes 2.039 12 27
1 6 LYS QE 7 no 90.0 55.6 0.415 0.746 0.332 16 12 no 0.614 0 4
1 6 LYS QG 16 no 80.0 18.5 0.361 1.953 1.592 14 8 yes 1.508 6 13
1 7 SER QB 97 no 100.0 0.0 0.000 0.036 0.036 6 0 no 0.234 0 0
1 8 LYS QB 55 no 100.0 85.5 0.711 0.832 0.121 10 8 no 0.258 0 0
1 8 LYS QD 1 no 100.0 62.0 1.146 1.849 0.704 18 12 yes 0.885 0 10
1 8 LYS QE 6 no 100.0 33.2 0.563 1.693 1.130 16 12 yes 0.994 0 17
1 8 LYS QG 15 no 100.0 74.3 0.634 0.853 0.219 14 8 no 0.446 0 0
1 10 LEU QB 96 no 90.0 81.4 1.378 1.693 0.315 6 0 yes 1.164 2 3
1 10 LEU QD 95 no 100.0 99.8 0.003 0.003 0.000 6 0 no 0.181 0 0
1 11 PHE QB 25 no 100.0 99.1 1.040 1.050 0.009 12 8 no 0.238 0 0
1 11 PHE QD 48 no 100.0 91.7 1.440 1.571 0.131 10 4 no 0.908 0 2
1 11 PHE QE 103 no 60.0 84.9 0.002 0.002 0.000 6 4 no 0.041 0 0
1 12 GLU QB 78 no 30.0 5.1 0.001 0.019 0.018 8 4 no 0.222 0 0
1 12 GLU QG 66 no 100.0 0.0 0.000 0.301 0.301 8 0 no 0.874 0 4
1 13 VAL QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 GLU QB 120 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 14 GLU QG 83 no 40.0 92.0 0.468 0.509 0.041 7 0 no 0.538 0 1
1 15 GLY QA 77 no 60.0 4.3 0.065 1.513 1.448 8 4 yes 1.009 1 2
1 17 VAL QG 57 no 60.0 32.6 0.186 0.570 0.384 9 0 yes 0.909 0 6
1 20 LEU QB 21 no 100.0 77.9 6.465 8.295 1.830 12 0 yes 1.195 9 21
1 20 LEU QD 20 no 90.0 62.3 0.260 0.418 0.158 12 0 no 0.668 0 1
1 21 LEU QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 PRO QB 119 no 100.0 96.4 0.161 0.167 0.006 4 0 no 0.123 0 0
1 22 PRO QG 122 no 60.0 64.7 0.480 0.742 0.262 3 0 no 0.693 0 4
1 25 GLU QB 93 no 10.0 47.6 0.008 0.017 0.009 6 0 no 0.270 0 0
1 25 GLU QG 65 no 90.0 82.1 0.887 1.081 0.194 8 0 no 0.779 0 3
1 26 PHE QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 PHE QD 82 no 80.0 85.2 7.458 8.753 1.295 7 0 yes 2.639 2 5
1 26 PHE QE 81 no 80.0 81.1 6.571 8.103 1.533 7 0 yes 2.568 3 12
1 27 ARG QB 92 no 40.0 8.1 0.039 0.475 0.437 6 0 no 0.640 0 7
1 27 ARG QD 117 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.273 0 0
1 27 ARG QG 80 no 100.0 78.1 2.615 3.348 0.733 7 0 yes 0.733 0 14
1 28 VAL QG 32 no 100.0 95.1 0.605 0.636 0.031 10 0 no 0.435 0 0
1 29 LYS QB 14 no 100.0 90.0 0.306 0.340 0.034 14 8 no 0.328 0 0
1 29 LYS QD 47 no 100.0 32.4 1.277 3.936 2.659 10 4 yes 2.166 10 16
1 29 LYS QE 76 no 90.0 41.4 0.014 0.034 0.020 8 4 no 0.195 0 0
1 30 LEU QD 46 no 100.0 61.1 2.111 3.454 1.343 10 4 yes 1.419 5 14
1 31 ASP QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ASN QB 116 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.203 0 0
1 33 GLU QB 132 no 100.0 0.0 0.000 0.026 0.026 2 0 no 0.203 0 0
1 35 GLU QB 75 no 80.0 55.3 1.824 3.297 1.474 8 4 yes 1.984 7 12
1 35 GLU QG 74 no 100.0 0.0 0.000 0.025 0.025 8 4 no 0.334 0 0
1 36 ILE QG 91 no 80.0 4.6 0.020 0.428 0.408 6 0 yes 0.837 0 7
1 37 ILE QG 64 no 30.0 11.2 0.009 0.080 0.071 8 0 no 0.334 0 0
1 38 CYS QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 HIS QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 VAL QG 31 no 0.0 0.0 0.000 0.442 0.442 10 0 yes 1.454 2 3
1 41 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 GLY QA 129 no 60.0 24.5 0.008 0.031 0.024 2 0 no 0.387 0 0
1 43 LYS QB 54 no 100.0 0.0 0.000 0.591 0.591 10 8 no 0.000 0 0
1 43 LYS QD 53 no 100.0 96.6 0.482 0.499 0.017 10 8 no 0.165 0 0
1 43 LYS QE 17 no 100.0 31.1 0.316 1.015 0.699 14 12 yes 0.898 0 10
1 43 LYS QG 102 no 100.0 17.1 0.349 2.037 1.688 6 4 yes 1.650 6 16
1 44 VAL QG 30 no 70.0 59.7 0.533 0.892 0.359 10 0 no 0.883 0 4
1 45 ARG QB 73 no 100.0 0.0 0.000 0.021 0.021 8 4 no 0.271 0 0
1 45 ARG QD 45 no 90.0 4.8 0.087 1.811 1.724 10 4 yes 2.103 5 17
1 45 ARG QG 90 no 100.0 17.3 0.096 0.557 0.461 6 0 no 0.738 0 8
1 46 ARG QB 44 no 70.0 46.7 0.058 0.125 0.067 10 4 no 0.269 0 0
1 46 ARG QD 72 no 80.0 2.0 0.065 3.233 3.168 8 4 yes 2.096 10 13
1 46 ARG QG 89 no 50.0 74.8 0.122 0.163 0.041 6 0 no 0.370 0 0
1 47 SER QB 63 no 100.0 87.5 0.555 0.634 0.079 8 0 no 0.603 0 1
1 48 LYS QB 52 no 100.0 80.1 0.649 0.810 0.162 10 8 no 0.332 0 0
1 48 LYS QD 24 no 100.0 70.1 0.818 1.168 0.350 12 8 yes 0.667 0 7
1 48 LYS QE 5 no 100.0 62.9 0.641 1.019 0.378 16 12 no 0.576 0 4
1 48 LYS QG 43 no 100.0 0.0 0.000 0.072 0.072 10 4 no 0.466 0 0
1 49 ILE QG 62 no 90.0 0.0 0.000 0.075 0.075 8 0 no 0.542 0 1
1 50 ARG QB 42 no 100.0 90.4 1.184 1.309 0.126 10 4 no 0.684 0 2
1 50 ARG QD 41 no 80.0 36.0 0.124 0.346 0.221 10 4 no 0.762 0 2
1 50 ARG QG 88 no 100.0 91.4 0.004 0.004 0.000 6 0 no 0.198 0 0
1 51 ILE QG 114 no 50.0 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
1 52 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 GLY QA 128 no 100.0 94.2 0.989 1.050 0.061 2 0 no 0.544 0 1
1 55 ASP QB 113 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.066 0 0
1 56 ARG QB 19 no 90.0 57.6 1.235 2.143 0.908 13 4 yes 1.082 4 11
1 56 ARG QD 22 no 80.0 7.3 0.064 0.881 0.817 12 4 yes 1.714 3 7
1 57 VAL QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LEU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QD 18 no 60.0 24.6 0.069 0.281 0.212 13 4 no 0.589 0 3
1 59 VAL QG 29 no 80.0 71.0 1.135 1.600 0.465 10 0 yes 1.133 1 7
1 60 GLU QB 86 no 40.0 4.7 0.023 0.481 0.458 6 0 yes 1.035 1 6
1 60 GLU QG 111 no 80.0 3.7 0.009 0.234 0.225 4 0 no 0.754 0 5
1 61 MET QB 85 no 80.0 81.3 0.089 0.109 0.020 6 0 no 0.317 0 0
1 61 MET QG 110 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.052 0 0
1 63 ILE QG 61 no 20.0 16.6 0.003 0.016 0.013 8 0 no 0.164 0 0
1 64 TYR QB 8 no 100.0 95.1 5.867 6.170 0.302 14 4 no 0.707 0 3
1 64 TYR QD 84 no 40.0 0.8 0.001 0.065 0.065 6 0 no 0.375 0 0
1 64 TYR QE 71 no 80.0 4.8 0.005 0.110 0.105 8 4 no 0.543 0 1
1 65 ASP QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 66 ARG QB 101 no 80.0 92.7 0.095 0.102 0.007 6 4 no 0.000 0 0
1 66 ARG QD 40 no 70.0 42.7 0.495 1.159 0.664 10 4 yes 1.138 3 7
1 66 ARG QG 105 no 90.0 96.5 2.398 2.484 0.086 5 0 no 0.679 0 1
1 67 ASN QB 125 no 70.0 34.3 0.004 0.011 0.007 2 0 no 0.202 0 0
1 69 LYS QB 51 no 90.0 88.4 1.300 1.470 0.171 10 8 no 0.275 0 0
1 69 LYS QD 39 no 90.0 30.9 1.248 4.033 2.785 10 4 yes 2.189 8 17
1 69 LYS QE 13 no 100.0 21.7 0.258 1.191 0.932 14 8 yes 1.024 1 18
1 69 LYS QG 38 no 100.0 71.0 0.675 0.950 0.275 10 4 no 0.771 0 4
1 70 LYS QB 37 no 90.0 86.2 1.175 1.363 0.188 10 4 no 0.704 0 1
1 70 LYS QD 23 no 90.0 61.3 1.673 2.728 1.055 12 8 yes 1.507 4 10
1 70 LYS QG 36 no 90.0 69.3 0.428 0.617 0.189 10 4 no 0.538 0 2
1 71 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ARG QB 4 no 80.0 20.4 0.116 0.571 0.455 16 8 yes 1.230 1 5
1 72 ARG QD 70 no 50.0 91.9 0.141 0.153 0.012 8 4 no 0.061 0 0
1 72 ARG QG 28 no 100.0 85.7 0.732 0.853 0.122 11 4 no 0.661 0 3
1 74 ILE QG 3 no 100.0 4.8 0.073 1.535 1.462 16 0 yes 2.363 4 11
1 75 ARG QB 58 no 90.0 85.5 1.265 1.479 0.214 9 4 no 0.695 0 3
1 75 ARG QD 35 no 90.0 20.8 0.616 2.958 2.342 10 4 yes 1.836 7 20
1 75 ARG QG 27 no 100.0 74.7 5.135 6.877 1.742 11 0 yes 1.735 5 15
1 76 ARG QB 109 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ARG QD 60 no 70.0 10.7 0.126 1.179 1.053 8 0 yes 1.400 4 10
1 76 ARG QG 108 no 60.0 98.6 0.086 0.087 0.001 4 0 no 0.100 0 0
1 77 LEU QB 69 no 50.0 10.4 0.001 0.011 0.009 8 4 no 0.152 0 0
1 77 LEU QD 34 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.134 0 0
1 78 LYS QB 12 no 90.0 87.3 0.175 0.201 0.025 14 8 no 0.292 0 0
1 78 LYS QD 33 no 70.0 18.3 0.229 1.247 1.019 10 4 yes 1.518 4 14
1 78 LYS QE 68 no 100.0 0.0 0.000 0.707 0.707 8 4 yes 1.188 2 9
1 81 SER QB 123 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.094 0 0
1 83 ARG QB 11 no 40.0 3.5 0.005 0.148 0.142 14 8 no 0.470 0 0
1 83 ARG QD 10 no 60.0 0.4 0.016 4.290 4.274 14 8 yes 2.156 17 24
1 83 ARG QG 9 no 50.0 6.4 0.014 0.214 0.200 14 8 no 0.611 0 2
1 85 ILE QG 59 no 100.0 39.2 0.231 0.588 0.358 8 0 yes 1.503 1 2
1 86 SER QB 107 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.044 0 0
1 87 LYS QB 100 no 100.0 59.7 0.016 0.027 0.011 6 4 no 0.109 0 0
1 87 LYS QE 67 no 100.0 0.0 0.000 0.509 0.509 8 4 yes 1.123 3 6
1 87 LYS QG 106 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.277 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, June 1, 2024 12:01:54 AM GMT (wattos1)