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 |
|
|
608022 |
2n9u   |
25918 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n9u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 142
_Stereo_assign_list.Swap_count 36
_Stereo_assign_list.Swap_percentage 25.4
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 12.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 21.630
_Stereo_assign_list.Total_e_high_states 340.090
_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 4 GLY QA 131 no 75.0 57.2 0.055 0.096 0.041 5 0 no 0.624 0 1
1 5 SER QB 91 no 75.0 82.3 0.350 0.425 0.075 10 1 no 0.423 0 0
1 7 ASN QB 18 no 60.0 3.0 0.013 0.427 0.415 25 9 no 0.446 0 0
1 7 ASN QD 52 no 100.0 9.1 0.000 0.000 0.000 16 8 no 0.032 0 0
1 8 VAL QG 9 no 100.0 99.5 19.530 19.636 0.105 35 20 no 0.329 0 0
1 9 LEU QB 41 no 35.0 23.9 0.009 0.036 0.027 18 9 no 0.195 0 0
1 9 LEU QD 6 no 100.0 99.7 27.675 27.765 0.089 37 16 no 0.212 0 0
1 10 ILE QG 66 no 45.0 55.9 0.003 0.006 0.002 14 6 no 0.132 0 0
1 11 ILE QG 142 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 12 GLU QB 123 no 5.0 14.0 0.001 0.004 0.003 7 5 no 0.121 0 0
1 12 GLU QG 103 yes 95.0 88.1 0.233 0.265 0.031 9 4 no 0.690 0 1
1 14 GLU QG 122 yes 85.0 92.5 1.832 1.981 0.149 7 5 no 0.429 0 0
1 15 PRO QB 116 yes 100.0 97.8 0.870 0.890 0.020 7 3 no 0.089 0 0
1 15 PRO QD 45 no 100.0 44.5 1.603 3.606 2.003 17 12 yes 1.134 1 2
1 15 PRO QG 121 no 100.0 99.5 0.436 0.438 0.002 7 5 no 0.082 0 0
1 16 LEU QB 82 no 100.0 98.1 0.362 0.369 0.007 12 6 no 0.088 0 0
1 16 LEU QD 111 no 100.0 94.4 0.178 0.189 0.011 8 5 no 0.279 0 0
1 17 ILE QG 90 no 100.0 100.0 0.050 0.050 0.000 10 1 no 0.359 0 0
1 18 SER QB 64 no 45.0 18.1 0.122 0.674 0.552 14 3 yes 1.317 2 13
1 19 MET QG 108 no 50.0 17.5 0.012 0.068 0.056 8 2 no 0.432 0 0
1 20 GLN QB 53 yes 100.0 94.7 0.180 0.190 0.010 16 10 no 0.203 0 0
1 20 GLN QE 68 no 100.0 60.0 0.067 0.111 0.044 14 14 no 0.502 0 1
1 20 GLN QG 28 yes 90.0 70.9 0.696 0.981 0.286 21 14 no 0.502 0 1
1 21 LEU QB 26 no 100.0 99.3 0.615 0.619 0.004 21 7 no 0.116 0 0
1 21 LEU QD 22 no 100.0 99.5 15.589 15.666 0.076 23 11 no 0.061 0 0
1 22 GLU QB 78 yes 100.0 99.5 1.471 1.479 0.008 12 4 no 0.052 0 0
1 22 GLU QG 71 no 100.0 90.0 5.513 6.123 0.610 13 2 no 0.134 0 0
1 23 ASP QB 106 yes 100.0 99.0 0.948 0.957 0.010 8 1 no 0.129 0 0
1 24 LEU QB 19 no 100.0 69.9 0.241 0.345 0.104 24 12 no 0.335 0 0
1 24 LEU QD 2 no 65.0 55.0 1.363 2.479 1.116 46 35 yes 1.312 2 16
1 25 VAL QG 14 no 100.0 99.1 9.887 9.977 0.090 28 14 no 0.315 0 0
1 26 ARG QB 77 no 95.0 92.2 0.094 0.102 0.008 12 4 no 0.560 0 1
1 26 ARG QD 124 no 65.0 39.1 0.008 0.021 0.013 7 6 no 0.224 0 0
1 26 ARG QG 97 no 30.0 18.2 0.024 0.134 0.110 10 7 no 0.335 0 0
1 27 SER QB 127 no 50.0 31.0 0.046 0.150 0.103 6 1 no 0.364 0 0
1 28 LEU QB 46 no 100.0 98.8 0.307 0.310 0.004 16 4 no 0.061 0 0
1 28 LEU QD 16 no 100.0 98.3 11.734 11.936 0.202 27 11 no 0.130 0 0
1 29 GLY QA 136 no 100.0 100.0 0.044 0.044 0.000 4 0 no 0.244 0 0
1 30 HIS QB 58 yes 100.0 99.7 0.857 0.860 0.003 15 6 no 0.072 0 0
1 31 ASP QB 93 yes 100.0 77.3 0.565 0.731 0.166 10 3 no 0.197 0 0
1 32 ILE QG 119 yes 100.0 100.0 2.669 2.670 0.000 7 4 no 0.064 0 0
1 39 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.000 0 0
1 39 ARG QD 32 yes 100.0 98.4 0.745 0.757 0.012 20 14 no 0.186 0 0
1 39 ARG QG 23 no 100.0 97.4 0.009 0.009 0.000 23 12 no 0.043 0 0
1 41 GLN QB 21 yes 100.0 94.1 0.265 0.281 0.017 23 10 no 0.199 0 0
1 41 GLN QE 115 no 95.0 84.6 0.053 0.062 0.010 7 3 no 0.637 0 2
1 43 GLN QB 75 yes 100.0 98.2 1.859 1.893 0.033 13 8 no 0.246 0 0
1 43 GLN QE 105 no 100.0 97.6 0.078 0.080 0.002 9 7 no 0.161 0 0
1 43 GLN QG 62 yes 100.0 94.6 0.746 0.788 0.043 15 8 no 0.502 0 1
1 44 GLU QB 101 no 95.0 81.4 0.211 0.260 0.048 9 3 no 0.452 0 0
1 44 GLU QG 96 no 45.0 3.7 0.027 0.743 0.715 10 6 yes 1.249 4 21
1 48 LYS QB 104 no 100.0 97.7 0.688 0.705 0.016 9 5 no 0.416 0 0
1 48 LYS QG 43 no 95.0 54.1 0.049 0.091 0.042 17 6 no 0.645 0 1
1 49 GLU QB 92 no 100.0 91.4 0.188 0.206 0.018 10 3 no 0.119 0 0
1 49 GLU QG 83 yes 100.0 92.8 0.244 0.264 0.019 11 4 no 0.141 0 0
1 50 LYS QB 85 no 100.0 99.7 0.030 0.030 0.000 11 5 no 0.239 0 0
1 50 LYS QG 44 no 100.0 90.2 0.123 0.136 0.013 17 9 no 0.315 0 0
1 51 PRO QD 56 no 90.0 87.0 0.566 0.651 0.084 15 5 no 0.656 0 2
1 52 GLY QA 94 no 100.0 89.9 0.321 0.357 0.036 10 4 no 0.108 0 0
1 53 LEU QB 30 no 95.0 67.4 0.063 0.094 0.031 20 13 no 0.127 0 0
1 53 LEU QD 4 no 95.0 91.4 19.823 21.691 1.867 39 26 yes 1.870 5 11
1 54 VAL QG 11 no 100.0 98.5 4.583 4.650 0.068 32 20 no 0.476 0 0
1 55 LEU QB 57 yes 90.0 97.8 0.145 0.148 0.003 15 6 no 0.195 0 0
1 55 LEU QD 61 no 85.0 84.9 0.196 0.231 0.035 15 8 no 0.473 0 0
1 57 ASP QB 100 no 100.0 97.7 0.197 0.201 0.005 9 3 no 0.117 0 0
1 59 GLN QB 76 no 20.0 29.9 0.005 0.016 0.011 12 4 no 0.310 0 0
1 59 GLN QE 140 no 10.0 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 59 GLN QG 118 no 40.0 37.3 0.002 0.005 0.003 7 4 no 0.197 0 0
1 60 LEU QD 3 no 100.0 99.9 29.674 29.703 0.029 40 8 no 0.150 0 0
1 62 ASP QB 113 no 100.0 76.0 0.031 0.041 0.010 7 0 no 0.104 0 0
1 63 GLY QA 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLY QA 39 yes 100.0 99.8 4.336 4.344 0.007 18 6 no 0.113 0 0
1 67 ILE QG 37 yes 100.0 98.5 0.275 0.279 0.004 18 3 no 0.095 0 0
1 68 ASP QB 65 no 100.0 89.2 0.092 0.103 0.011 14 5 no 0.186 0 0
1 70 VAL QG 5 no 100.0 99.7 13.283 13.317 0.034 37 13 no 0.725 0 1
1 71 GLU QB 80 no 100.0 98.5 1.640 1.666 0.026 12 5 no 0.131 0 0
1 71 GLU QG 98 yes 100.0 99.6 0.358 0.359 0.001 9 2 no 0.106 0 0
1 72 ASP QB 89 no 40.0 24.2 0.178 0.735 0.557 10 1 yes 0.985 0 12
1 73 ILE QG 99 no 55.0 31.5 0.004 0.013 0.009 9 3 no 0.191 0 0
1 74 LEU QB 40 no 100.0 98.7 2.380 2.411 0.031 18 8 no 0.193 0 0
1 74 LEU QD 13 no 90.0 96.8 9.925 10.248 0.323 30 15 yes 1.108 2 4
1 75 GLY QA 132 no 100.0 100.0 0.030 0.030 0.000 5 1 no 0.000 0 0
1 76 GLN QB 73 yes 100.0 100.0 1.290 1.290 0.001 13 6 no 0.070 0 0
1 76 GLN QE 51 yes 100.0 96.8 0.763 0.789 0.026 16 8 no 0.293 0 0
1 76 GLN QG 34 yes 100.0 51.3 0.581 1.133 0.552 19 11 no 0.156 0 0
1 77 PHE QB 69 yes 100.0 99.2 2.115 2.131 0.017 13 1 no 0.152 0 0
1 78 ASP QB 130 no 75.0 20.9 0.030 0.143 0.113 5 0 no 0.793 0 2
1 79 VAL QG 50 no 100.0 75.3 2.396 3.183 0.787 16 8 no 0.183 0 0
1 80 PRO QB 24 yes 100.0 74.7 0.805 1.078 0.273 23 16 no 0.406 0 0
1 80 PRO QD 31 yes 90.0 80.2 1.471 1.835 0.364 20 14 no 0.419 0 0
1 80 PRO QG 67 yes 100.0 89.1 0.327 0.367 0.040 14 11 no 0.109 0 0
1 81 VAL QG 12 no 95.0 94.9 11.264 11.875 0.611 31 12 yes 1.869 4 9
1 82 ILE QG 25 no 100.0 99.1 0.077 0.078 0.001 22 12 no 0.036 0 0
1 83 PHE QB 33 no 100.0 92.5 0.092 0.099 0.007 19 5 no 0.179 0 0
1 84 ILE QG 79 no 10.0 69.0 0.066 0.095 0.029 12 5 no 0.000 0 0
1 87 TYR QB 48 yes 100.0 99.9 1.498 1.499 0.001 16 5 no 0.120 0 0
1 88 PRO QB 87 no 100.0 99.4 0.375 0.377 0.002 11 6 no 0.110 0 0
1 88 PRO QD 55 no 100.0 99.5 0.745 0.748 0.003 15 4 no 0.097 0 0
1 89 GLU QB 110 no 100.0 60.1 0.034 0.056 0.022 8 4 no 0.240 0 0
1 89 GLU QG 102 no 100.0 97.4 0.077 0.079 0.002 9 4 no 0.240 0 0
1 90 ARG QD 59 no 25.0 59.7 0.381 0.639 0.257 15 7 yes 1.006 1 4
1 90 ARG QG 74 no 85.0 89.4 0.122 0.137 0.015 13 8 no 0.168 0 0
1 91 LEU QB 86 no 100.0 99.4 0.055 0.056 0.000 11 6 no 0.042 0 0
1 91 LEU QD 1 no 100.0 94.8 13.526 14.264 0.739 46 26 no 0.291 0 0
1 92 LEU QD 29 no 90.0 93.2 17.041 18.276 1.235 20 8 yes 1.503 7 11
1 94 GLY QA 126 no 80.0 33.0 0.044 0.133 0.089 6 0 yes 1.002 1 3
1 96 ARG QB 49 no 90.0 52.3 0.265 0.507 0.242 16 8 no 0.759 0 1
1 97 PRO QB 84 yes 95.0 89.0 0.335 0.376 0.041 11 5 no 0.448 0 0
1 97 PRO QD 35 no 55.0 58.4 0.566 0.969 0.403 19 14 no 0.759 0 2
1 97 PRO QG 139 no 95.0 94.2 0.399 0.424 0.024 4 3 no 0.691 0 1
1 98 GLU QB 134 yes 80.0 81.1 0.333 0.411 0.078 5 3 no 0.543 0 1
1 99 PRO QB 27 no 100.0 90.7 0.587 0.647 0.060 21 12 no 0.187 0 0
1 99 PRO QD 15 no 100.0 61.9 1.650 2.668 1.018 28 24 yes 2.464 4 6
1 99 PRO QG 36 yes 100.0 99.7 0.499 0.501 0.001 19 19 no 0.100 0 0
1 101 TYR QB 20 no 100.0 98.6 0.219 0.222 0.003 23 5 no 0.062 0 0
1 102 LEU QB 72 no 100.0 100.0 0.022 0.022 0.000 13 6 no 0.148 0 0
1 102 LEU QD 8 no 100.0 99.2 9.028 9.103 0.075 36 27 no 0.148 0 0
1 103 VAL QG 7 no 100.0 99.8 20.722 20.755 0.033 36 15 no 0.192 0 0
1 105 LYS QB 47 yes 100.0 97.7 0.731 0.748 0.018 16 5 no 0.416 0 0
1 105 LYS QD 128 no 60.0 26.6 0.106 0.397 0.292 6 2 yes 1.327 3 4
1 105 LYS QE 109 no 35.0 75.2 0.109 0.145 0.036 8 4 no 0.434 0 0
1 106 PRO QB 81 no 45.0 18.5 0.037 0.199 0.163 12 6 no 0.419 0 0
1 106 PRO QD 117 no 70.0 42.7 0.081 0.190 0.109 7 4 no 0.419 0 0
1 108 GLN QB 114 no 100.0 100.0 0.001 0.001 0.000 7 1 no 0.058 0 0
1 109 GLU QB 120 no 100.0 97.4 0.632 0.649 0.017 7 5 no 0.162 0 0
1 109 GLU QG 54 yes 75.0 59.3 0.155 0.261 0.106 16 14 no 0.374 0 0
1 110 SER QB 125 no 25.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 112 VAL QG 17 no 100.0 99.2 18.217 18.357 0.140 25 3 no 0.200 0 0
1 113 ARG QG 42 yes 100.0 100.0 0.305 0.305 0.000 17 6 no 0.016 0 0
1 116 ILE QG 63 yes 100.0 88.9 1.085 1.221 0.135 15 10 no 0.508 0 1
1 118 GLN QB 95 no 35.0 15.5 0.137 0.885 0.748 10 5 yes 1.189 9 21
1 118 GLN QE 112 no 100.0 99.7 0.042 0.042 0.000 8 6 no 0.027 0 0
1 118 GLN QG 38 no 40.0 47.7 0.283 0.593 0.310 18 6 yes 1.334 7 8
1 120 LEU QB 60 no 95.0 88.0 0.805 0.915 0.110 15 8 no 0.508 0 1
1 120 LEU QD 10 no 85.0 81.3 5.187 6.379 1.192 33 22 yes 1.531 5 12
1 121 PHE QB 70 no 100.0 95.7 0.285 0.298 0.013 13 2 no 0.393 0 0
1 122 PHE QB 107 yes 75.0 76.1 0.219 0.287 0.069 8 2 no 0.393 0 0
1 123 GLN QE 133 yes 80.0 34.9 0.129 0.370 0.241 5 3 yes 1.189 1 1
1 124 ASN QB 129 no 50.0 60.7 0.000 0.001 0.000 6 4 no 0.039 0 0
1 124 ASN QD 138 no 90.0 97.8 0.402 0.411 0.009 4 3 no 0.381 0 0
1 126 PRO QG 137 no 90.0 54.4 0.035 0.064 0.029 4 1 no 0.632 0 3
1 129 VAL QG 141 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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