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 |
|
|
407618 |
1ycm   |
6444 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ycm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 137
_Stereo_assign_list.Swap_count 42
_Stereo_assign_list.Swap_percentage 30.7
_Stereo_assign_list.Deassign_count 63
_Stereo_assign_list.Deassign_percentage 46.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 96.617
_Stereo_assign_list.Total_e_high_states 198.963
_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 VAL QG 134 yes 75.0 80.1 0.484 0.604 0.120 2 2 no 0.000 0 0
1 7 LYS QB 137 no 75.0 71.9 0.790 1.099 0.309 1 0 yes 1.852 2 3
1 7 LYS QG 111 no 60.0 48.4 0.690 1.427 0.736 7 2 yes 1.179 4 12
1 8 HIS QB 98 no 95.0 12.4 0.086 0.691 0.605 10 2 yes 1.056 1 2
1 9 TYR QB 75 no 45.0 2.3 0.143 6.148 6.004 13 3 yes 1.749 21 36
1 10 ILE QG 29 no 90.0 82.9 0.455 0.548 0.094 20 0 no 0.621 0 3
1 12 TYR QB 26 no 100.0 99.5 1.296 1.302 0.006 21 1 no 0.050 0 0
1 14 ILE QG 14 no 50.0 17.5 0.277 1.585 1.308 25 7 yes 1.810 5 30
1 15 ASN QB 15 no 45.0 9.0 0.259 2.880 2.621 25 8 yes 1.831 3 16
1 15 ASN QD 119 no 85.0 7.3 0.036 0.496 0.460 6 2 yes 1.204 1 2
1 16 ASN QB 65 no 75.0 28.3 0.738 2.602 1.865 15 8 yes 2.171 4 25
1 16 ASN QD 85 no 65.0 4.1 0.105 2.567 2.462 12 9 yes 2.048 8 16
1 17 TYR QB 52 yes 95.0 47.2 1.397 2.960 1.563 16 2 yes 1.310 4 40
1 19 PRO QB 114 no 100.0 93.8 0.343 0.366 0.023 7 4 no 0.178 0 0
1 19 PRO QD 78 no 100.0 81.2 0.100 0.123 0.023 13 8 no 0.178 0 0
1 19 PRO QG 133 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 20 ASP QB 125 no 80.0 99.3 0.059 0.059 0.000 4 2 no 0.093 0 0
1 21 MET QB 60 no 90.0 64.9 0.024 0.036 0.013 15 2 no 0.287 0 0
1 22 ASN QB 39 no 50.0 83.1 0.714 0.859 0.145 18 5 yes 1.646 10 11
1 22 ASN QD 100 no 35.0 16.5 0.027 0.162 0.136 10 5 no 0.294 0 0
1 23 ARG QB 7 no 100.0 54.5 2.377 4.360 1.983 28 9 yes 1.889 19 20
1 23 ARG QD 77 yes 90.0 51.2 0.676 1.322 0.645 13 7 yes 1.133 2 20
1 23 ARG QG 66 no 80.0 21.9 0.525 2.398 1.873 15 12 no 0.974 0 2
1 25 ASP QB 38 no 55.0 3.7 0.149 4.005 3.856 18 5 yes 1.591 16 64
1 26 VAL QG 96 no 90.0 86.0 1.175 1.366 0.191 10 0 yes 1.085 2 2
1 27 ASP QB 74 no 100.0 58.8 2.303 3.917 1.614 13 3 yes 1.498 8 39
1 28 TYR QB 9 yes 80.0 36.9 2.039 5.532 3.493 27 4 yes 1.965 22 58
1 30 ILE QG 107 no 70.0 6.6 0.125 1.910 1.785 8 0 yes 1.678 18 31
1 31 ARG QB 45 no 100.0 98.1 0.481 0.490 0.010 17 4 no 0.044 0 0
1 31 ARG QG 72 yes 85.0 69.3 2.153 3.106 0.953 14 6 yes 1.174 1 35
1 32 LYS QD 69 no 75.0 64.5 0.313 0.485 0.172 14 2 no 0.660 0 4
1 32 LYS QG 129 no 25.0 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
1 35 GLN QE 73 yes 100.0 92.1 3.282 3.562 0.281 13 3 yes 1.106 1 11
1 35 GLN QG 12 no 55.0 0.5 0.002 0.389 0.387 26 10 no 0.887 0 6
1 36 VAL QG 3 yes 80.0 37.3 0.705 1.893 1.188 32 8 yes 1.938 7 21
1 37 TRP QB 11 no 70.0 20.5 0.317 1.546 1.229 26 5 yes 1.455 18 21
1 38 SER QB 59 no 85.0 45.1 0.691 1.534 0.842 15 2 yes 1.370 4 19
1 39 ASN QD 90 no 50.0 38.7 0.310 0.801 0.491 11 2 no 0.852 0 4
1 40 VAL QG 2 no 65.0 23.0 1.092 4.756 3.665 33 8 yes 1.862 13 13
1 42 PRO QD 136 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 LEU QB 128 no 95.0 90.3 1.129 1.251 0.121 3 0 yes 1.435 1 2
1 43 LEU QD 121 no 65.0 69.5 0.874 1.259 0.384 5 0 yes 1.232 1 11
1 44 LYS QB 118 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 PHE QB 95 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 46 SER QB 23 no 55.0 14.3 0.103 0.717 0.614 22 0 yes 1.706 5 7
1 47 LYS QB 28 yes 100.0 75.5 1.270 1.682 0.412 21 4 yes 0.695 0 17
1 48 ILE QG 32 yes 80.0 76.7 1.799 2.347 0.547 19 0 yes 1.187 1 14
1 49 ASN QD 113 yes 85.0 10.4 0.120 1.161 1.041 7 4 yes 0.921 0 12
1 51 GLY QA 88 no 90.0 27.6 0.015 0.054 0.039 11 0 no 0.618 0 3
1 54 ASP QB 33 yes 80.0 18.2 1.104 6.059 4.954 19 1 yes 2.583 20 20
1 55 ILE QG 110 yes 80.0 84.3 1.510 1.791 0.282 7 0 yes 1.177 3 5
1 56 LEU QB 13 yes 85.0 85.2 5.397 6.335 0.938 25 4 yes 1.433 4 24
1 56 LEU QD 63 yes 85.0 71.3 0.780 1.093 0.313 15 3 yes 1.009 2 9
1 57 VAL QG 19 yes 100.0 99.2 3.938 3.969 0.031 24 3 no 0.201 0 0
1 58 VAL QG 49 no 100.0 94.2 0.752 0.799 0.046 16 0 no 0.809 0 1
1 59 PHE QB 71 no 50.0 43.5 0.757 1.742 0.985 14 4 yes 1.887 2 5
1 61 ARG QB 67 no 5.0 91.0 0.000 0.000 0.000 14 0 no 0.023 0 0
1 62 GLY QA 87 no 100.0 96.5 2.028 2.101 0.074 11 0 no 0.686 0 1
1 64 HIS QB 135 no 100.0 98.3 1.855 1.887 0.032 1 0 no 0.518 0 1
1 68 HIS QB 109 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 70 PHE QB 81 no 100.0 100.0 0.000 0.000 0.000 12 0 no 0.022 0 0
1 71 ASP QB 103 yes 100.0 94.2 0.341 0.362 0.021 9 0 no 0.533 0 1
1 72 GLY QA 80 no 95.0 76.9 0.129 0.167 0.039 12 0 no 0.401 0 0
1 73 LYS QG 99 no 65.0 32.1 0.401 1.249 0.848 10 3 yes 1.276 3 9
1 74 GLY QA 47 yes 85.0 40.0 0.880 2.202 1.322 17 5 yes 1.966 8 19
1 75 GLY QA 54 yes 100.0 78.3 0.342 0.437 0.095 16 4 no 0.617 0 4
1 76 ILE QG 53 yes 85.0 44.8 0.159 0.356 0.197 16 4 no 0.679 0 3
1 77 LEU QD 4 no 45.0 67.9 0.120 0.177 0.057 31 4 no 0.574 0 1
1 79 HIS QB 120 no 5.0 100.0 0.012 0.012 0.000 5 0 no 0.000 0 0
1 82 GLY QA 83 no 75.0 17.1 0.292 1.701 1.410 12 4 yes 1.620 11 20
1 83 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 12 7 no 0.000 0 0
1 83 PRO QD 101 no 35.0 67.0 0.027 0.041 0.014 10 7 no 0.230 0 0
1 83 PRO QG 115 yes 100.0 81.4 0.184 0.226 0.042 7 6 no 0.000 0 0
1 84 GLY QA 106 yes 95.0 77.1 0.219 0.284 0.065 9 4 no 0.670 0 3
1 86 GLY QA 117 yes 100.0 98.2 0.179 0.182 0.003 6 0 no 0.101 0 0
1 87 ILE QG 86 yes 100.0 99.0 0.192 0.194 0.002 11 0 no 0.093 0 0
1 88 GLY QA 51 yes 100.0 88.2 2.108 2.389 0.281 16 2 no 0.670 0 3
1 89 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 HIS QB 56 yes 95.0 43.8 0.309 0.705 0.396 15 0 yes 1.443 2 6
1 93 PHE QB 17 yes 100.0 7.3 1.317 18.112 16.795 24 0 yes 3.939 41 44
1 97 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 99 TRP QB 68 no 50.0 68.6 0.041 0.060 0.019 14 2 no 0.385 0 0
1 102 HIS QB 104 yes 90.0 75.1 1.193 1.589 0.396 9 2 yes 1.206 2 3
1 103 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.061 0 0
1 104 GLY QA 102 no 85.0 76.8 0.070 0.091 0.021 9 0 no 0.236 0 0
1 107 ASN QD 30 yes 100.0 68.8 1.415 2.057 0.641 20 3 yes 1.281 4 16
1 108 LEU QB 10 no 100.0 93.2 3.423 3.674 0.251 27 6 yes 0.631 0 10
1 108 LEU QD 6 no 60.0 51.0 0.505 0.991 0.486 29 6 yes 1.819 8 11
1 109 PHE QB 24 no 85.0 47.0 0.009 0.019 0.010 22 2 no 0.393 0 0
1 109 PHE QD 116 no 90.0 98.1 0.391 0.398 0.008 6 0 no 0.360 0 0
1 109 PHE QE 112 no 60.0 79.6 1.181 1.484 0.303 7 3 yes 1.427 2 2
1 110 LEU QB 27 yes 100.0 83.8 1.373 1.639 0.265 21 4 yes 0.572 0 10
1 110 LEU QD 44 no 75.0 100.0 0.339 0.340 0.000 17 4 no 0.040 0 0
1 113 VAL QG 1 no 70.0 19.0 0.090 0.471 0.382 47 10 yes 0.897 0 15
1 114 HIS QB 42 no 70.0 13.8 0.438 3.166 2.728 17 1 yes 2.442 15 41
1 116 ILE QG 31 yes 95.0 93.3 1.461 1.566 0.105 19 0 no 0.527 0 3
1 117 GLY QA 20 no 95.0 86.4 0.599 0.693 0.094 24 4 no 0.514 0 2
1 118 HIS QB 36 no 5.0 100.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 120 LEU QD 76 no 95.0 97.6 0.001 0.001 0.000 13 4 no 0.083 0 0
1 121 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 LEU QD 127 no 55.0 81.1 0.056 0.069 0.013 3 0 no 0.405 0 0
1 123 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 HIS QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 SER QB 25 yes 95.0 65.2 1.053 1.614 0.561 22 4 yes 1.168 1 19
1 126 SER QB 89 no 70.0 9.8 0.002 0.020 0.018 11 1 no 0.249 0 0
1 127 ASP QB 46 no 100.0 90.7 2.245 2.475 0.230 17 5 yes 0.646 0 10
1 128 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 129 LYS QG 79 no 100.0 46.1 0.008 0.018 0.010 12 0 no 0.263 0 0
1 131 VAL QG 5 yes 100.0 85.4 1.989 2.328 0.339 30 9 yes 1.212 8 20
1 132 MET QB 34 no 70.0 43.4 0.393 0.906 0.513 19 2 yes 1.287 7 18
1 133 PHE QB 37 yes 90.0 90.1 1.709 1.896 0.187 18 1 no 0.671 0 6
1 136 TYR QB 62 yes 100.0 45.5 0.829 1.821 0.992 15 3 no 0.587 0 4
1 137 LYS QB 93 no 100.0 100.0 0.000 0.000 0.000 10 0 no 0.027 0 0
1 138 TYR QB 35 no 100.0 81.2 3.373 4.156 0.783 18 0 yes 0.988 0 25
1 139 VAL QG 18 yes 100.0 97.6 1.877 1.923 0.047 24 2 no 0.453 0 0
1 142 ASN QB 97 no 80.0 90.5 0.023 0.025 0.002 10 2 no 0.199 0 0
1 142 ASN QD 122 yes 95.0 65.8 0.512 0.778 0.266 5 2 yes 1.067 1 5
1 144 PHE QB 43 no 70.0 48.2 0.522 1.084 0.562 17 3 no 0.679 0 2
1 145 ARG QB 40 yes 100.0 75.6 5.689 7.527 1.838 18 8 no 0.913 0 7
1 145 ARG QD 48 no 60.0 33.8 0.720 2.127 1.408 17 8 yes 1.906 8 17
1 145 ARG QG 55 no 60.0 64.7 0.566 0.875 0.309 16 6 yes 1.410 12 12
1 146 LEU QB 41 yes 90.0 20.5 0.220 1.072 0.853 18 10 yes 1.796 6 12
1 146 LEU QD 16 yes 75.0 29.5 0.547 1.853 1.306 25 12 yes 1.688 8 26
1 147 SER QB 22 yes 100.0 99.0 2.695 2.724 0.029 23 3 no 0.242 0 0
1 149 ASP QB 50 no 80.0 74.0 1.410 1.905 0.495 16 2 yes 1.253 1 9
1 150 ASP QB 8 no 50.0 2.5 0.018 0.704 0.686 28 14 yes 1.841 5 10
1 151 ILE QG 70 yes 100.0 82.4 1.179 1.431 0.252 14 3 no 0.913 0 7
1 152 ARG QB 61 no 80.0 69.9 0.376 0.538 0.162 15 3 no 0.816 0 4
1 152 ARG QG 58 no 60.0 24.2 0.285 1.178 0.893 15 2 yes 1.315 7 20
1 153 GLY QA 91 no 100.0 78.9 1.267 1.606 0.339 11 3 yes 1.149 1 13
1 154 ILE QG 105 no 95.0 44.1 1.361 3.084 1.723 9 4 yes 1.214 2 17
1 155 GLN QB 64 yes 100.0 77.8 1.102 1.415 0.314 15 4 no 0.750 0 9
1 155 GLN QE 126 no 100.0 100.0 0.056 0.056 0.000 4 4 no 0.351 0 0
1 155 GLN QG 21 no 20.0 34.6 0.034 0.097 0.063 24 8 no 0.351 0 0
1 156 SER QB 130 no 70.0 50.2 0.017 0.033 0.017 2 0 no 0.236 0 0
1 157 LEU QB 57 no 5.0 4.1 0.000 0.008 0.007 15 2 no 0.280 0 0
1 157 LEU QD 92 no 80.0 68.4 0.304 0.445 0.141 11 4 no 0.089 0 0
stop_
save_
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