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 |
|
|
401109 |
1va8   |
11200 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1va8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 150
_Stereo_assign_list.Swap_count 32
_Stereo_assign_list.Swap_percentage 21.3
_Stereo_assign_list.Deassign_count 26
_Stereo_assign_list.Deassign_percentage 17.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 57.124
_Stereo_assign_list.Total_e_high_states 432.992
_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 SER QB 148 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 PRO QD 147 no 85.0 99.9 0.090 0.090 0.000 1 0 no 0.030 0 0
1 9 ILE QG 138 no 80.0 95.4 0.414 0.434 0.020 3 0 no 0.435 0 0
1 11 ASP QB 120 no 60.0 8.3 0.021 0.249 0.229 6 2 no 0.363 0 0
1 12 GLU QB 134 no 70.0 64.4 0.039 0.061 0.022 4 0 no 0.442 0 0
1 12 GLU QG 115 no 50.0 6.6 0.024 0.365 0.341 6 0 yes 1.141 4 6
1 13 ARG QB 77 no 70.0 49.6 0.630 1.270 0.640 10 3 yes 1.568 2 16
1 13 ARG QD 140 no 40.0 56.6 0.144 0.255 0.110 3 1 no 0.860 0 2
1 13 ARG QG 82 no 65.0 30.8 0.119 0.387 0.268 9 3 no 0.905 0 8
1 14 VAL QG 81 no 90.0 91.2 5.224 5.727 0.503 9 3 yes 1.628 3 5
1 15 TYR QB 114 no 90.0 36.8 0.001 0.003 0.002 6 0 no 0.212 0 0
1 16 GLU QB 133 no 100.0 85.5 0.003 0.004 0.001 4 0 no 0.224 0 0
1 16 GLU QG 137 no 25.0 62.9 0.007 0.012 0.004 3 0 no 0.292 0 0
1 17 SER QB 69 no 15.0 95.1 0.004 0.004 0.000 11 4 no 0.044 0 0
1 18 ILE QG 113 no 80.0 97.7 0.022 0.022 0.001 6 0 no 0.071 0 0
1 19 GLY QA 129 yes 100.0 100.0 0.572 0.572 0.000 5 2 no 0.029 0 0
1 20 HIS QB 146 no 20.0 55.0 0.000 0.000 0.000 1 0 no 0.014 0 0
1 21 TYR QB 60 no 60.0 11.1 0.027 0.243 0.216 12 8 no 0.576 0 2
1 22 GLY QA 145 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 GLU QB 80 no 25.0 39.1 0.068 0.174 0.106 9 3 no 0.576 0 2
1 24 GLU QG 126 no 80.0 91.7 1.504 1.639 0.135 5 1 yes 1.009 1 3
1 26 VAL QG 3 no 100.0 98.9 19.464 19.686 0.223 31 12 yes 1.216 1 2
1 27 LYS QB 98 no 95.0 95.7 0.161 0.169 0.007 8 4 no 0.194 0 0
1 27 LYS QD 100 no 95.0 85.1 5.358 6.298 0.940 8 7 no 0.954 0 1
1 27 LYS QE 124 yes 90.0 81.4 0.457 0.561 0.104 6 6 no 0.000 0 0
1 27 LYS QG 59 yes 100.0 99.9 0.598 0.598 0.000 12 8 no 0.066 0 0
1 28 ILE QG 35 yes 95.0 99.9 0.140 0.140 0.000 15 5 no 0.025 0 0
1 29 VAL QG 11 no 100.0 91.1 12.042 13.222 1.180 25 15 yes 1.043 1 3
1 30 ARG QB 91 no 100.0 100.0 0.268 0.268 0.000 8 2 no 0.000 0 0
1 30 ARG QD 75 no 40.0 31.0 0.018 0.058 0.040 10 2 no 0.574 0 1
1 30 ARG QG 112 no 100.0 100.0 0.298 0.298 0.000 6 0 no 0.029 0 0
1 31 ILE QG 33 yes 100.0 41.5 0.489 1.180 0.690 15 4 no 0.112 0 0
1 32 GLU QB 105 no 95.0 98.5 0.498 0.505 0.008 7 1 no 0.359 0 0
1 32 GLU QG 104 no 95.0 95.0 1.201 1.264 0.063 7 1 yes 1.075 1 1
1 33 LYS QB 57 no 25.0 29.8 0.030 0.099 0.070 12 5 no 0.698 0 2
1 33 LYS QD 56 no 95.0 97.4 3.492 3.587 0.095 12 5 no 0.735 0 1
1 33 LYS QE 72 no 60.0 57.2 1.160 2.029 0.869 11 8 yes 1.381 2 9
1 33 LYS QG 40 no 45.0 56.4 0.088 0.156 0.068 14 4 no 0.467 0 0
1 35 ARG QB 83 no 65.0 30.0 0.041 0.136 0.095 9 4 no 0.535 0 2
1 35 ARG QD 128 no 80.0 70.1 0.122 0.174 0.052 5 2 no 0.898 0 1
1 35 ARG QG 90 no 65.0 23.5 0.019 0.081 0.062 8 2 no 0.764 0 1
1 36 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 ILE QG 68 no 95.0 23.3 0.045 0.191 0.147 11 4 no 0.386 0 0
1 38 PRO QB 119 yes 100.0 100.0 0.864 0.864 0.000 6 2 no 0.021 0 0
1 38 PRO QD 48 no 100.0 94.7 0.049 0.051 0.003 13 4 no 0.340 0 0
1 38 PRO QG 103 no 100.0 99.9 4.588 4.594 0.007 7 1 no 0.088 0 0
1 39 LEU QB 54 yes 100.0 95.8 0.252 0.263 0.011 12 4 no 0.077 0 0
1 39 LEU QD 14 yes 95.0 91.6 9.300 10.148 0.849 23 9 yes 1.669 1 3
1 40 GLY QA 58 no 90.0 0.0 0.000 0.688 0.688 12 8 no 0.084 0 0
1 43 VAL QG 7 no 100.0 97.0 21.127 21.779 0.651 26 4 no 0.865 0 6
1 44 ARG QB 99 no 75.0 86.6 0.078 0.090 0.012 8 6 no 0.309 0 0
1 44 ARG QD 84 no 25.0 35.5 0.016 0.046 0.030 9 7 no 0.940 0 1
1 44 ARG QG 78 no 70.0 50.7 0.330 0.651 0.321 10 4 yes 1.163 2 6
1 45 ASN QB 97 yes 100.0 86.8 0.659 0.759 0.100 8 4 no 0.200 0 0
1 45 ASN QD 34 no 100.0 90.6 1.604 1.769 0.166 15 5 no 0.057 0 0
1 46 GLU QB 50 yes 100.0 99.7 1.369 1.373 0.004 13 6 no 0.088 0 0
1 46 GLU QG 74 no 5.0 99.9 0.003 0.003 0.000 10 2 no 0.008 0 0
1 47 MET QB 110 no 100.0 99.6 0.463 0.464 0.002 6 0 no 0.063 0 0
1 47 MET QG 87 no 100.0 97.8 0.054 0.055 0.001 8 0 no 0.513 0 1
1 48 ASP QB 123 no 100.0 99.4 3.076 3.095 0.019 6 3 no 0.039 0 0
1 49 SER QB 25 no 100.0 92.1 0.628 0.682 0.054 19 11 no 0.027 0 0
1 50 VAL QG 20 yes 90.0 90.8 21.359 23.529 2.169 20 3 yes 2.311 12 12
1 51 ILE QG 42 no 100.0 45.3 1.233 2.722 1.489 14 10 no 0.088 0 0
1 52 ILE QG 22 no 45.0 9.8 0.278 2.829 2.552 20 7 no 0.072 0 0
1 53 SER QB 8 no 100.0 99.2 0.676 0.681 0.005 26 11 no 0.142 0 0
1 54 ARG QB 45 no 100.0 99.9 2.087 2.089 0.002 13 2 no 0.106 0 0
1 54 ARG QD 96 no 90.0 93.7 2.689 2.869 0.180 8 4 no 0.867 0 3
1 54 ARG QG 62 yes 100.0 99.8 1.317 1.319 0.002 11 1 no 0.182 0 0
1 55 ILE QG 31 yes 100.0 99.6 0.108 0.108 0.000 16 4 no 0.047 0 0
1 56 VAL QG 13 no 100.0 97.0 18.863 19.449 0.586 23 9 yes 1.186 1 1
1 57 LYS QB 89 no 100.0 68.4 0.001 0.001 0.000 8 2 no 0.043 0 0
1 57 LYS QD 122 no 80.0 71.6 0.274 0.383 0.109 6 3 no 0.795 0 4
1 57 LYS QE 150 no 70.0 81.2 0.012 0.014 0.003 1 1 no 0.187 0 0
1 57 LYS QG 67 no 50.0 48.6 0.206 0.423 0.217 11 4 yes 1.280 1 10
1 58 GLY QA 143 no 10.0 99.7 0.006 0.006 0.000 2 2 no 0.000 0 0
1 59 GLY QA 47 no 100.0 100.0 2.303 2.303 0.001 13 4 no 0.084 0 0
1 62 GLU QB 36 no 65.0 98.0 0.035 0.036 0.001 14 1 no 0.080 0 0
1 62 GLU QG 43 no 100.0 99.5 0.546 0.549 0.003 13 0 no 0.109 0 0
1 63 LYS QB 88 no 100.0 98.4 0.742 0.754 0.012 8 2 no 0.249 0 0
1 63 LYS QD 121 no 40.0 38.9 0.264 0.680 0.416 6 3 yes 0.863 0 15
1 63 LYS QG 106 no 65.0 29.8 0.060 0.200 0.140 7 2 no 0.497 0 0
1 64 SER QB 17 yes 95.0 67.6 1.866 2.758 0.893 22 10 no 0.202 0 0
1 65 GLY QA 139 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 66 LEU QB 18 yes 100.0 100.0 1.278 1.278 0.000 22 13 no 0.051 0 0
1 66 LEU QD 23 yes 95.0 93.9 7.035 7.488 0.454 20 10 yes 2.707 2 2
1 67 LEU QB 37 no 100.0 100.0 3.186 3.186 0.001 14 2 no 0.034 0 0
1 67 LEU QD 2 no 55.0 7.6 0.997 13.169 12.173 36 15 yes 2.506 76 158
1 68 HIS QB 117 yes 95.0 89.5 0.608 0.679 0.072 6 1 no 0.762 0 1
1 69 GLU QB 116 no 100.0 90.9 4.515 4.967 0.452 6 1 yes 1.091 1 1
1 69 GLU QG 21 yes 100.0 95.6 0.187 0.196 0.009 20 4 no 0.020 0 0
1 70 GLY QA 95 yes 100.0 100.0 2.045 2.045 0.000 8 4 no 0.026 0 0
1 71 ASP QB 6 no 100.0 67.9 0.793 1.169 0.375 27 12 no 0.044 0 0
1 72 GLU QB 64 yes 100.0 100.0 3.215 3.216 0.001 11 2 no 0.075 0 0
1 72 GLU QG 32 yes 100.0 98.7 1.633 1.656 0.022 16 5 no 0.052 0 0
1 73 VAL QG 12 no 85.0 84.1 22.248 26.461 4.213 24 3 yes 2.644 24 33
1 74 LEU QB 94 no 100.0 100.0 3.232 3.232 0.001 8 3 no 0.037 0 0
1 74 LEU QD 4 no 95.0 92.9 17.066 18.377 1.311 28 11 yes 1.878 10 16
1 75 GLU QB 39 no 100.0 100.0 1.749 1.749 0.001 14 4 no 0.091 0 0
1 75 GLU QG 76 no 100.0 98.3 3.261 3.318 0.057 10 3 no 0.734 0 2
1 76 ILE QG 44 no 15.0 39.9 0.072 0.180 0.108 13 1 no 0.515 0 1
1 77 ASN QB 63 no 75.0 70.8 0.014 0.019 0.006 11 2 no 0.316 0 0
1 77 ASN QD 38 no 100.0 99.8 0.064 0.064 0.000 14 4 no 0.506 0 1
1 78 GLY QA 127 no 100.0 100.0 0.001 0.001 0.000 5 2 no 0.077 0 0
1 79 ILE QG 102 no 100.0 99.7 0.049 0.049 0.000 7 0 no 0.276 0 0
1 80 GLU QB 86 yes 85.0 99.9 0.547 0.548 0.001 8 0 no 0.103 0 0
1 80 GLU QG 125 no 85.0 84.1 0.393 0.467 0.074 5 1 no 0.734 0 2
1 81 ILE QG 61 no 85.0 93.2 0.148 0.159 0.011 11 0 no 0.460 0 0
1 82 ARG QB 73 no 95.0 99.9 0.681 0.681 0.001 10 2 no 0.058 0 0
1 82 ARG QD 71 no 65.0 22.8 0.395 1.730 1.335 11 7 yes 1.155 5 11
1 82 ARG QG 46 yes 100.0 78.6 0.687 0.874 0.187 13 3 no 0.274 0 0
1 82 ARG QH1 142 no 45.0 67.8 0.315 0.465 0.150 2 2 no 0.185 0 0
1 82 ARG QH2 149 yes 100.0 79.2 0.591 0.747 0.155 1 1 no 0.000 0 0
1 83 GLY QA 135 yes 100.0 99.8 0.466 0.467 0.001 4 2 no 0.128 0 0
1 84 LYS QB 66 no 100.0 100.0 0.764 0.764 0.000 11 4 no 0.000 0 0
1 84 LYS QD 41 no 95.0 95.7 0.326 0.341 0.015 14 7 no 0.442 0 0
1 84 LYS QE 49 no 80.0 71.2 0.188 0.264 0.076 13 6 no 0.718 0 2
1 84 LYS QG 107 no 100.0 99.9 0.306 0.306 0.000 7 3 no 0.065 0 0
1 85 ASP QB 29 no 75.0 22.0 0.449 2.043 1.594 17 8 yes 1.489 9 11
1 86 VAL QG 16 no 65.0 58.9 7.561 12.832 5.271 22 8 yes 2.256 32 50
1 87 ASN QB 93 no 65.0 41.2 0.872 2.114 1.242 8 3 yes 1.168 3 3
1 87 ASN QD 131 no 20.0 8.5 0.025 0.298 0.272 5 3 no 0.544 0 8
1 88 GLU QB 26 no 100.0 95.5 0.960 1.005 0.045 18 11 no 0.045 0 0
1 88 GLU QG 70 no 70.0 66.2 0.794 1.198 0.405 11 5 no 0.250 0 0
1 89 VAL QG 10 yes 100.0 100.0 40.110 40.115 0.005 25 9 no 0.242 0 0
1 90 PHE QB 109 no 100.0 99.1 0.068 0.069 0.001 6 0 no 0.284 0 0
1 91 ASP QB 101 no 100.0 100.0 0.530 0.530 0.000 7 0 no 0.028 0 0
1 92 LEU QB 52 no 100.0 100.0 3.247 3.247 0.000 12 3 no 0.016 0 0
1 92 LEU QD 15 no 95.0 91.6 6.978 7.617 0.639 23 13 yes 1.874 3 6
1 93 LEU QB 51 no 100.0 100.0 1.766 1.766 0.000 12 3 no 0.040 0 0
1 93 LEU QD 19 no 60.0 81.9 8.536 10.421 1.885 21 5 yes 1.682 16 16
1 94 SER QB 85 no 100.0 98.5 0.024 0.024 0.000 8 0 no 0.060 0 0
1 95 ASP QB 108 yes 75.0 97.7 0.329 0.337 0.008 6 0 no 0.226 0 0
1 96 MET QB 79 no 100.0 99.9 0.573 0.573 0.000 9 2 no 0.063 0 0
1 96 MET QG 30 yes 100.0 100.0 0.374 0.375 0.000 16 4 no 0.032 0 0
1 97 HIS QB 53 no 90.0 14.1 0.009 0.066 0.057 12 4 no 0.764 0 1
1 98 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 LEU QB 27 no 100.0 99.8 0.293 0.294 0.001 17 3 no 0.057 0 0
1 100 LEU QD 1 no 100.0 98.0 19.369 19.762 0.393 43 19 yes 1.230 1 11
1 102 PHE QB 24 no 100.0 97.0 1.361 1.404 0.042 19 9 no 0.034 0 0
1 103 VAL QG 5 no 100.0 100.0 6.644 6.645 0.000 28 12 no 0.026 0 0
1 104 LEU QB 28 yes 100.0 15.3 0.497 3.249 2.752 17 7 no 0.125 0 0
1 104 LEU QD 9 yes 100.0 94.5 35.706 37.785 2.079 26 15 no 0.147 0 0
1 105 ILE QG 92 no 25.0 89.1 0.078 0.087 0.009 8 3 no 0.029 0 0
1 106 PRO QB 118 yes 100.0 97.0 1.525 1.573 0.047 6 2 no 0.954 0 1
1 106 PRO QD 55 no 100.0 100.0 0.891 0.891 0.000 12 5 no 0.058 0 0
1 106 PRO QG 130 yes 100.0 99.4 1.132 1.139 0.007 5 3 no 0.365 0 0
1 107 SER QB 65 no 95.0 94.8 1.709 1.804 0.095 11 4 no 0.807 0 1
1 108 SER QB 136 no 40.0 100.0 0.020 0.020 0.000 3 0 no 0.013 0 0
1 110 PRO QB 144 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 110 PRO QD 141 no 80.0 95.7 0.101 0.105 0.005 2 0 no 0.253 0 0
stop_
save_
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