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 |
|
|
486884 |
2agm   |
6390 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2agm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 163
_Stereo_assign_list.Swap_count 32
_Stereo_assign_list.Swap_percentage 19.6
_Stereo_assign_list.Deassign_count 55
_Stereo_assign_list.Deassign_percentage 33.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 71.563
_Stereo_assign_list.Total_e_high_states 160.824
_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 3 ASP QB 117 no 80.0 27.7 0.001 0.002 0.001 6 0 no 0.120 0 0
1 4 GLY QA 116 no 75.0 28.3 0.003 0.012 0.008 6 0 no 0.172 0 0
1 5 GLU QB 74 no 85.0 43.5 0.119 0.274 0.155 10 4 no 0.856 0 4
1 6 PRO QB 35 yes 100.0 58.0 0.211 0.364 0.153 13 10 no 0.514 0 2
1 6 PRO QD 9 yes 100.0 83.7 0.330 0.394 0.064 18 12 no 0.686 0 1
1 6 PRO QG 53 no 100.0 100.0 0.064 0.064 0.000 12 10 no 0.000 0 0
1 7 LEU QB 69 yes 100.0 99.0 0.380 0.384 0.004 10 2 no 0.126 0 0
1 7 LEU QD 122 no 70.0 46.7 0.399 0.855 0.456 6 2 yes 1.438 8 14
1 8 VAL QG 14 no 100.0 99.1 10.367 10.459 0.091 17 8 no 0.687 0 3
1 9 GLY QA 134 no 95.0 14.3 0.076 0.533 0.457 5 3 no 0.276 0 0
1 11 ASP QB 86 no 60.0 33.2 0.037 0.110 0.073 8 0 no 0.386 0 0
1 13 ASP QB 115 no 100.0 95.2 0.226 0.237 0.011 6 0 no 0.169 0 0
1 14 ASP QB 49 no 90.0 29.2 0.170 0.583 0.412 12 4 no 0.833 0 2
1 15 GLN QB 26 no 50.0 24.0 0.272 1.131 0.859 14 6 yes 1.337 9 25
1 15 GLN QE 125 no 100.0 96.8 0.031 0.032 0.001 6 4 no 0.349 0 0
1 15 GLN QG 25 yes 75.0 54.9 0.160 0.291 0.131 14 6 no 0.615 0 3
1 16 LEU QB 19 no 100.0 99.2 1.312 1.323 0.011 16 6 no 0.286 0 0
1 16 LEU QD 2 no 75.0 44.4 1.503 3.388 1.884 29 15 yes 2.281 12 26
1 17 GLN QB 81 no 45.0 14.2 0.106 0.748 0.642 9 5 yes 1.145 5 14
1 17 GLN QE 133 no 100.0 77.3 0.669 0.866 0.197 5 3 no 0.705 0 7
1 17 GLN QG 82 no 50.0 3.1 0.011 0.348 0.337 9 6 no 0.766 0 11
1 18 GLY QA 149 no 90.0 32.5 0.204 0.628 0.424 4 2 no 0.361 0 0
1 19 GLY QA 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 SER QB 130 no 75.0 54.2 0.205 0.378 0.173 5 0 no 0.929 0 4
1 21 GLY QA 154 no 45.0 21.2 0.028 0.131 0.103 3 0 no 0.349 0 0
1 24 ARG QB 60 no 60.0 3.5 0.228 6.550 6.322 11 5 yes 1.772 14 24
1 24 ARG QD 80 no 50.0 16.5 0.268 1.626 1.358 9 5 no 0.967 0 6
1 25 LEU QB 48 no 90.0 82.7 0.104 0.126 0.022 12 4 no 0.506 0 1
1 25 LEU QD 1 no 55.0 2.8 0.195 7.039 6.844 30 13 yes 2.827 46 61
1 26 ASP QB 47 no 70.0 60.7 0.301 0.496 0.195 12 4 yes 0.687 0 17
1 27 GLY QA 90 yes 100.0 99.1 0.400 0.404 0.004 8 4 no 0.045 0 0
1 28 GLY QA 148 yes 90.0 90.4 0.973 1.077 0.104 4 0 yes 1.113 1 2
1 30 GLY QA 147 no 55.0 5.2 0.003 0.055 0.052 4 0 no 0.379 0 0
1 31 ASP QB 129 no 85.0 82.0 0.835 1.019 0.184 5 0 yes 1.344 1 3
1 32 ASP QB 87 no 95.0 74.2 0.725 0.977 0.252 8 2 no 0.573 0 2
1 34 LEU QB 32 no 55.0 36.3 0.276 0.759 0.483 13 4 yes 1.143 5 21
1 34 LEU QD 3 no 55.0 39.5 3.432 8.679 5.247 28 11 yes 2.893 32 53
1 35 ASP QB 66 yes 80.0 34.3 0.311 0.905 0.595 10 1 yes 1.446 3 13
1 36 GLY QA 75 no 20.0 78.3 0.054 0.070 0.015 10 7 no 0.095 0 0
1 37 GLY QA 114 no 90.0 77.0 0.132 0.172 0.040 6 0 no 0.559 0 1
1 39 GLY QA 146 yes 95.0 85.0 0.200 0.236 0.035 4 0 no 0.342 0 0
1 40 ARG QB 73 yes 90.0 86.2 2.096 2.430 0.335 10 4 yes 1.706 2 5
1 40 ARG QD 102 no 70.0 17.1 0.017 0.102 0.084 7 4 no 0.364 0 0
1 41 ASP QB 50 no 65.0 8.6 0.230 2.679 2.449 12 6 yes 1.205 3 16
1 42 ARG QB 121 yes 100.0 81.8 5.270 6.445 1.175 6 2 no 0.967 0 2
1 43 LEU QB 28 no 65.0 54.0 1.565 2.898 1.333 13 3 yes 1.122 3 22
1 43 LEU QD 38 yes 100.0 100.0 0.342 0.342 0.000 12 3 no 0.000 0 0
1 45 GLY QA 46 no 100.0 85.3 1.705 1.998 0.293 12 4 no 0.412 0 0
1 46 GLY QA 113 yes 100.0 96.2 2.361 2.453 0.093 6 0 no 0.475 0 0
1 48 GLY QA 128 yes 85.0 92.8 0.646 0.696 0.050 5 0 no 0.355 0 0
1 50 ASP QB 77 no 55.0 24.6 0.098 0.397 0.300 9 0 no 0.834 0 10
1 52 PHE QB 8 no 100.0 92.6 5.036 5.441 0.405 18 2 yes 1.153 2 9
1 53 VAL QG 17 no 60.0 12.3 0.016 0.129 0.113 16 5 no 0.413 0 0
1 55 SER QB 112 no 55.0 54.0 0.164 0.304 0.140 6 0 no 0.537 0 3
1 58 GLU QB 111 no 85.0 96.4 0.282 0.293 0.011 6 0 no 0.225 0 0
1 59 ASP QB 97 no 75.0 66.5 0.401 0.603 0.202 7 0 yes 1.014 1 4
1 60 SER QB 110 yes 75.0 76.4 1.160 1.519 0.359 6 0 yes 1.366 2 7
1 61 TYR QB 96 no 100.0 97.0 0.090 0.093 0.003 7 0 no 0.383 0 0
1 62 ARG QB 68 no 85.0 75.3 0.363 0.482 0.119 10 2 no 0.596 0 4
1 64 ASP QB 127 no 60.0 62.1 0.153 0.246 0.093 5 0 no 0.399 0 0
1 67 VAL QG 37 no 80.0 86.8 0.034 0.039 0.005 12 2 no 0.202 0 0
1 68 PHE QB 85 yes 100.0 99.9 1.127 1.129 0.001 8 0 no 0.107 0 0
1 69 ASN QB 45 no 100.0 87.8 1.512 1.721 0.209 12 4 no 0.609 0 4
1 69 ASN QD 89 no 30.0 51.6 0.267 0.518 0.251 8 4 yes 1.221 1 6
1 70 ASP QB 44 no 95.0 76.5 0.238 0.311 0.073 12 4 no 0.670 0 2
1 71 LEU QB 31 no 70.0 73.1 1.345 1.841 0.496 13 4 yes 1.550 18 28
1 71 LEU QD 30 no 60.0 67.0 1.842 2.750 0.907 13 4 yes 1.330 8 18
1 73 LEU QB 36 yes 100.0 91.4 0.592 0.648 0.056 12 0 no 0.418 0 0
1 74 ASP QB 145 no 60.0 55.8 0.204 0.365 0.161 4 0 yes 0.650 0 15
1 75 PHE QB 27 no 60.0 0.6 0.001 0.151 0.150 13 3 no 0.885 0 6
1 76 GLU QB 98 no 70.0 51.0 0.045 0.089 0.044 7 1 no 0.367 0 0
1 76 GLU QG 131 no 85.0 57.9 0.004 0.007 0.003 5 1 no 0.208 0 0
1 78 SER QB 144 no 65.0 50.0 0.019 0.037 0.019 4 0 no 0.255 0 0
1 79 GLU QB 43 yes 75.0 44.3 0.125 0.282 0.157 12 4 no 0.516 0 5
1 79 GLU QG 42 no 70.0 38.9 0.193 0.496 0.303 12 4 yes 0.736 0 16
1 80 ASP QB 54 no 65.0 52.0 0.676 1.300 0.625 11 0 yes 1.262 8 29
1 81 ARG QB 13 no 40.0 17.9 0.093 0.521 0.428 17 8 no 0.644 0 2
1 81 ARG QD 101 no 50.0 36.9 0.465 1.259 0.794 7 4 yes 1.642 11 20
1 81 ARG QG 100 yes 85.0 81.8 0.795 0.972 0.177 7 4 no 0.873 0 5
1 82 ILE QG 55 no 60.0 15.7 0.123 0.787 0.663 11 2 yes 1.036 1 26
1 83 ASP QB 29 no 100.0 97.6 0.990 1.013 0.024 13 4 no 0.391 0 0
1 84 LEU QD 126 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 85 SER QB 24 no 60.0 8.7 0.107 1.237 1.130 14 2 yes 1.367 2 36
1 87 LEU QB 72 no 90.0 84.1 0.109 0.130 0.021 10 4 no 0.237 0 0
1 87 LEU QD 7 no 40.0 8.4 0.216 2.565 2.349 21 4 yes 2.308 14 32
1 89 PHE QB 65 yes 85.0 60.2 0.759 1.260 0.501 10 0 yes 1.788 3 6
1 90 SER QB 143 no 45.0 42.7 0.197 0.463 0.265 4 0 no 0.931 0 7
1 91 GLY QA 95 no 60.0 69.1 0.466 0.674 0.209 7 0 yes 1.183 1 5
1 92 LEU QB 41 no 65.0 44.6 0.196 0.439 0.243 12 4 yes 0.700 0 13
1 92 LEU QD 88 no 70.0 59.6 0.063 0.106 0.043 8 4 no 0.505 0 1
1 93 GLY QA 109 no 90.0 92.4 0.759 0.822 0.063 6 0 no 0.896 0 2
1 94 ASP QB 142 no 55.0 47.5 0.071 0.150 0.079 4 0 no 0.576 0 4
1 95 GLY QA 64 no 95.0 82.6 1.135 1.374 0.239 10 0 no 0.754 0 6
1 96 TYR QB 84 no 75.0 17.0 0.023 0.136 0.113 8 0 no 0.702 0 3
1 97 GLY QA 153 yes 100.0 94.8 0.784 0.827 0.043 3 0 no 0.391 0 0
1 98 GLY QA 108 yes 90.0 88.6 0.120 0.136 0.015 6 0 no 0.305 0 0
1 100 LEU QB 59 yes 85.0 38.7 0.155 0.400 0.245 11 4 yes 1.279 3 4
1 100 LEU QD 11 no 55.0 41.4 1.193 2.879 1.686 17 6 yes 1.961 9 19
1 101 LEU QB 94 no 65.0 45.0 0.171 0.379 0.208 7 0 no 0.594 0 3
1 102 LEU QB 34 yes 85.0 51.5 1.294 2.513 1.219 13 8 yes 1.027 2 8
1 102 LEU QD 58 no 60.0 4.5 0.063 1.407 1.345 11 4 yes 2.414 7 19
1 103 LYS QB 10 yes 85.0 77.6 0.846 1.090 0.244 18 16 yes 1.271 3 3
1 103 LYS QD 21 no 65.0 69.0 1.035 1.498 0.464 16 12 no 0.867 0 8
1 103 LYS QE 23 no 65.0 41.2 0.048 0.116 0.068 15 12 no 0.844 0 3
1 103 LYS QG 20 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 105 ASN QB 71 no 100.0 75.1 0.056 0.075 0.019 10 4 no 0.593 0 1
1 105 ASN QD 99 no 50.0 66.8 1.323 1.982 0.658 7 4 yes 1.441 6 11
1 107 GLU QB 79 no 50.0 17.6 0.211 1.200 0.990 9 4 yes 1.472 8 17
1 107 GLU QG 70 no 100.0 90.7 0.512 0.564 0.053 10 4 no 0.492 0 0
1 108 GLY QA 63 yes 100.0 99.1 0.342 0.345 0.003 10 0 no 0.083 0 0
1 110 ARG QB 16 yes 95.0 79.0 2.630 3.328 0.698 17 10 yes 1.424 1 15
1 110 ARG QD 61 no 55.0 47.2 0.342 0.725 0.382 11 8 no 0.692 0 17
1 110 ARG QG 76 no 50.0 63.1 0.070 0.111 0.041 10 8 no 0.488 0 0
1 112 TYR QB 40 yes 100.0 99.3 0.575 0.579 0.004 12 4 no 0.086 0 0
1 113 LEU QB 39 yes 85.0 74.4 0.119 0.160 0.041 12 4 no 0.480 0 0
1 113 LEU QD 12 no 65.0 47.0 1.137 2.418 1.281 17 8 yes 2.123 7 15
1 114 LYS QB 118 no 70.0 59.5 0.271 0.455 0.184 6 1 yes 0.984 0 14
1 114 LYS QD 103 no 50.0 20.9 0.002 0.010 0.008 7 5 no 0.161 0 0
1 114 LYS QE 124 no 50.0 22.6 0.002 0.010 0.008 6 4 no 0.161 0 0
1 115 SER QB 120 yes 85.0 46.1 0.515 1.116 0.601 6 2 no 0.490 0 0
1 116 PHE QB 93 no 80.0 32.8 0.214 0.653 0.438 7 0 yes 1.455 2 9
1 117 GLU QG 141 no 40.0 8.3 0.029 0.351 0.321 4 0 yes 1.598 2 5
1 119 ASP QB 140 no 50.0 1.0 0.002 0.238 0.235 4 0 no 0.711 0 9
1 121 GLU QB 107 no 100.0 61.2 0.096 0.156 0.061 6 0 no 0.365 0 0
1 122 GLY QA 106 no 90.0 83.1 1.080 1.299 0.219 6 0 yes 1.387 1 7
1 124 ARG QB 33 no 100.0 27.2 0.043 0.159 0.116 13 8 no 0.709 0 5
1 124 ARG QD 52 no 60.0 11.4 0.204 1.784 1.581 12 8 yes 1.880 8 19
1 124 ARG QG 51 no 50.0 0.4 0.004 1.137 1.133 12 8 yes 1.868 9 10
1 125 PHE QB 62 no 75.0 70.2 0.032 0.046 0.014 10 0 no 0.269 0 0
1 126 GLU QB 78 yes 100.0 74.4 0.591 0.793 0.203 9 4 no 0.625 0 3
1 126 GLU QG 123 no 80.0 79.3 0.263 0.332 0.069 6 4 no 0.625 0 2
1 127 VAL QG 6 no 100.0 74.9 0.622 0.830 0.208 21 3 no 0.702 0 7
1 129 LEU QB 57 no 80.0 45.5 0.083 0.184 0.100 11 4 no 0.611 0 1
1 129 LEU QD 4 yes 100.0 66.5 0.746 1.121 0.375 24 7 yes 1.145 2 9
1 130 ASP QB 105 no 50.0 56.7 0.309 0.546 0.237 6 0 no 0.618 0 7
1 131 GLY QA 139 no 75.0 95.9 0.041 0.042 0.002 4 0 no 0.428 0 0
1 132 ASP QB 138 no 100.0 92.2 0.079 0.085 0.007 4 0 no 0.282 0 0
1 133 HIS QB 157 no 65.0 34.4 0.163 0.474 0.311 2 0 yes 1.070 2 7
1 135 GLY QA 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 136 ASP QB 92 no 65.0 5.7 0.003 0.058 0.054 7 0 no 0.299 0 0
1 137 LEU QB 22 no 50.0 1.9 0.040 2.081 2.042 15 7 yes 1.219 16 21
1 137 LEU QD 15 no 50.0 0.2 0.002 1.000 0.997 17 10 yes 1.596 3 9
1 138 SER QB 91 yes 80.0 72.7 0.302 0.416 0.113 7 0 no 0.958 0 2
1 141 ASN QB 56 no 55.0 5.7 0.044 0.775 0.731 11 4 yes 1.230 5 19
1 141 ASN QD 18 no 75.0 44.5 0.603 1.356 0.752 16 6 no 0.866 0 9
1 142 VAL QG 5 no 90.0 64.8 3.450 5.325 1.875 23 7 yes 2.079 8 30
1 143 VAL QG 67 no 60.0 84.0 3.961 4.718 0.757 10 2 yes 1.673 6 7
1 144 PHE QB 83 no 60.0 3.2 0.000 0.015 0.015 8 0 no 0.129 0 0
1 148 GLY QA 136 no 90.0 41.2 0.001 0.004 0.002 4 0 no 0.157 0 0
1 152 GLU QB 104 no 35.0 9.6 0.060 0.621 0.561 6 0 yes 1.758 2 11
1 153 LEU QB 119 no 50.0 37.7 0.188 0.500 0.312 6 2 yes 1.099 3 14
1 153 LEU QD 132 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 154 GLU QB 163 no 30.0 5.9 0.004 0.074 0.070 1 0 no 0.730 0 2
1 154 GLU QG 162 no 95.0 24.4 0.000 0.000 0.000 1 0 no 0.044 0 0
1 155 VAL QG 161 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 156 LEU QB 152 no 30.0 0.4 0.001 0.151 0.150 3 0 no 0.747 0 3
1 156 LEU QD 160 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 157 GLY QA 156 no 55.0 0.5 0.000 0.084 0.083 2 0 no 0.428 0 0
1 158 ASP QB 155 no 65.0 32.8 0.074 0.227 0.153 2 0 no 0.648 0 10
1 160 GLY QA 151 no 90.0 89.6 0.003 0.004 0.000 3 0 no 0.148 0 0
1 162 GLN QB 150 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 164 GLY QA 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 167 VAL QG 159 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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