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 |
|
|
406982 |
1xyq   |
6380 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xyq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 135
_Stereo_assign_list.Swap_count 18
_Stereo_assign_list.Swap_percentage 13.3
_Stereo_assign_list.Deassign_count 32
_Stereo_assign_list.Deassign_percentage 23.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 50.941
_Stereo_assign_list.Total_e_high_states 241.230
_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 VAL QG 108 no 80.0 5.5 0.004 0.068 0.064 5 0 no 0.667 0 4
1 2 VAL QG 64 no 90.0 75.6 2.174 2.874 0.700 9 2 yes 1.857 2 6
1 5 LEU QB 32 yes 85.0 60.4 0.742 1.228 0.486 13 7 yes 2.249 2 6
1 5 LEU QD 11 yes 95.0 94.7 1.944 2.052 0.109 19 4 yes 1.194 1 2
1 6 GLY QA 132 no 85.0 98.2 0.021 0.022 0.000 2 0 no 0.065 0 0
1 7 GLY QA 131 no 100.0 100.0 0.008 0.008 0.000 2 0 no 0.189 0 0
1 8 TYR QB 79 no 100.0 95.6 3.589 3.752 0.163 8 1 no 0.083 0 0
1 9 MET QB 93 no 40.0 20.4 0.020 0.096 0.076 6 0 no 0.499 0 0
1 10 LEU QB 52 no 60.0 98.2 0.137 0.140 0.003 10 4 no 0.221 0 0
1 10 LEU QD 5 no 95.0 98.7 3.287 3.329 0.042 25 15 no 0.676 0 1
1 11 GLY QA 107 no 85.0 30.7 0.004 0.012 0.008 5 0 no 0.215 0 0
1 12 SER QB 78 no 40.0 9.5 0.053 0.559 0.506 8 0 yes 1.408 5 8
1 14 MET QG 41 yes 100.0 99.5 1.355 1.361 0.007 11 0 no 0.109 0 0
1 15 SER QB 118 no 60.0 13.9 0.001 0.005 0.005 4 0 no 0.116 0 0
1 16 ARG QD 77 no 40.0 43.2 0.097 0.225 0.128 8 0 no 0.721 0 4
1 16 ARG QG 106 no 65.0 73.6 0.955 1.297 0.343 5 0 yes 1.436 1 9
1 17 PRO QB 90 no 100.0 94.6 1.471 1.555 0.084 7 2 no 0.101 0 0
1 17 PRO QD 25 no 95.0 81.7 0.241 0.295 0.054 14 8 no 0.106 0 0
1 17 PRO QG 113 no 100.0 100.0 0.491 0.491 0.000 5 3 no 0.000 0 0
1 18 LEU QB 38 no 100.0 94.0 0.131 0.139 0.008 12 3 no 0.113 0 0
1 18 LEU QD 39 yes 100.0 99.5 0.700 0.703 0.003 12 4 no 0.105 0 0
1 19 ILE QG 29 no 30.0 36.2 0.417 1.153 0.736 13 2 yes 1.145 1 13
1 20 HIS QB 105 no 50.0 81.1 0.001 0.002 0.000 5 0 no 0.052 0 0
1 21 PHE QB 44 no 90.0 85.7 0.020 0.023 0.003 11 5 no 0.227 0 0
1 23 SER QB 36 no 60.0 61.3 0.544 0.887 0.344 12 2 yes 1.086 3 22
1 25 TYR QB 104 no 100.0 99.8 2.772 2.777 0.005 5 0 no 0.092 0 0
1 26 GLU QB 9 no 100.0 99.7 6.782 6.803 0.021 20 8 no 0.499 0 0
1 26 GLU QG 37 no 90.0 79.6 0.140 0.176 0.036 12 3 no 0.668 0 1
1 27 ASP QB 76 no 90.0 97.1 1.197 1.233 0.035 8 0 no 0.631 0 1
1 28 ARG QD 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QG 61 no 60.0 70.0 1.439 2.054 0.616 9 1 yes 3.128 10 13
1 29 TYR QB 56 no 65.0 93.7 0.038 0.040 0.003 9 0 no 0.561 0 1
1 30 TYR QB 87 no 100.0 99.6 2.412 2.422 0.009 7 0 no 0.082 0 0
1 31 ARG QB 82 no 100.0 100.0 0.944 0.944 0.000 8 2 no 0.011 0 0
1 31 ARG QD 71 yes 80.0 31.8 0.675 2.123 1.448 9 4 yes 1.418 2 5
1 31 ARG QG 67 no 100.0 97.8 0.097 0.099 0.002 9 3 no 0.071 0 0
1 32 GLU QG 98 no 65.0 89.7 0.308 0.343 0.035 6 2 no 0.479 0 0
1 33 ASN QD 75 no 100.0 99.4 0.551 0.555 0.003 8 0 no 0.092 0 0
1 34 MET QB 60 yes 100.0 99.5 0.209 0.210 0.001 9 1 no 0.095 0 0
1 34 MET QG 34 no 85.0 92.1 1.926 2.092 0.166 12 1 no 0.932 0 6
1 35 TYR QB 103 no 100.0 99.8 2.032 2.035 0.004 5 0 no 0.075 0 0
1 36 ARG QB 49 no 100.0 99.4 0.237 0.239 0.001 10 3 no 0.083 0 0
1 36 ARG QD 48 no 100.0 99.9 2.337 2.340 0.003 10 3 no 0.079 0 0
1 36 ARG QG 92 no 100.0 99.4 1.508 1.516 0.009 6 0 no 0.088 0 0
1 38 PRO QB 102 no 55.0 29.6 0.003 0.011 0.007 5 0 no 0.113 0 0
1 38 PRO QD 63 no 100.0 28.0 1.181 4.225 3.044 9 2 no 0.080 0 0
1 38 PRO QG 110 no 100.0 12.6 0.320 2.532 2.212 5 2 no 0.015 0 0
1 39 ASN QB 51 yes 80.0 73.0 0.670 0.917 0.247 10 4 yes 1.163 3 4
1 39 ASN QD 70 no 80.0 81.7 0.296 0.363 0.067 9 4 yes 1.115 1 1
1 40 GLN QB 13 no 100.0 99.2 2.142 2.158 0.016 18 9 no 0.097 0 0
1 40 GLN QE 26 no 95.0 99.0 0.663 0.670 0.007 14 10 no 0.203 0 0
1 40 GLN QG 12 yes 95.0 91.0 0.345 0.380 0.034 19 6 no 0.349 0 0
1 41 VAL QG 1 no 80.0 70.1 22.929 32.702 9.773 40 9 yes 2.813 52 68
1 42 TYR QB 55 no 100.0 99.6 0.445 0.447 0.002 9 0 no 0.076 0 0
1 43 TYR QB 121 no 80.0 100.0 0.028 0.028 0.000 3 0 no 0.000 0 0
1 44 ARG QB 24 no 100.0 89.2 0.689 0.773 0.084 14 8 no 0.354 0 0
1 44 ARG QD 43 no 15.0 46.7 0.116 0.248 0.132 11 4 yes 1.074 1 1
1 44 ARG QG 59 no 100.0 99.6 3.104 3.115 0.011 9 1 no 0.091 0 0
1 45 PRO QB 123 no 30.0 76.9 0.118 0.154 0.036 3 1 no 0.540 0 1
1 45 PRO QD 86 no 95.0 99.5 0.404 0.406 0.002 8 5 no 0.072 0 0
1 46 VAL QG 4 no 50.0 8.4 0.068 0.807 0.739 27 9 yes 1.531 6 19
1 47 ASP QB 117 no 50.0 20.1 0.176 0.877 0.700 4 0 yes 1.396 10 14
1 48 GLN QB 101 no 100.0 0.0 0.000 0.007 0.007 5 0 no 0.091 0 0
1 49 TYR QB 129 no 100.0 99.8 1.052 1.054 0.002 2 0 no 0.090 0 0
1 50 SER QB 128 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.086 0 0
1 51 ASN QB 66 no 100.0 72.9 2.896 3.971 1.075 9 3 yes 1.565 5 7
1 52 GLN QB 46 no 60.0 30.4 0.211 0.692 0.481 10 1 yes 1.404 5 13
1 52 GLN QE 45 no 80.0 69.4 0.563 0.811 0.249 11 6 yes 1.356 2 4
1 52 GLN QG 119 no 70.0 65.9 0.116 0.177 0.060 4 1 yes 0.624 0 10
1 53 ASN QB 69 no 35.0 25.2 0.128 0.508 0.380 9 4 no 0.438 0 0
1 53 ASN QD 97 no 100.0 99.6 2.174 2.182 0.008 6 2 no 0.125 0 0
1 54 SER QB 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 PHE QB 134 no 60.0 100.0 0.024 0.024 0.000 1 0 no 0.000 0 0
1 56 VAL QG 6 no 100.0 94.9 6.032 6.358 0.327 21 6 no 0.133 0 0
1 58 ASP QB 116 no 25.0 78.5 0.003 0.003 0.001 4 0 no 0.077 0 0
1 59 CYS QB 58 no 100.0 100.0 0.336 0.336 0.000 9 1 no 0.000 0 0
1 60 VAL QG 8 no 70.0 59.0 8.156 13.825 5.670 20 2 yes 2.473 93 107
1 61 ASN QB 65 no 70.0 90.5 0.437 0.482 0.046 9 3 no 0.381 0 0
1 61 ASN QD 112 no 100.0 97.7 0.397 0.406 0.009 5 3 no 0.273 0 0
1 62 ILE QG 74 no 100.0 99.8 2.198 2.203 0.005 8 0 no 0.088 0 0
1 64 VAL QG 73 no 100.0 99.9 0.929 0.930 0.001 8 0 no 0.079 0 0
1 65 LYS QB 27 yes 90.0 89.6 0.128 0.143 0.015 13 0 no 0.395 0 0
1 65 LYS QG 62 no 45.0 87.2 0.289 0.331 0.042 9 2 no 0.411 0 0
1 66 GLN QB 81 no 80.0 2.7 0.003 0.114 0.111 8 2 no 0.644 0 3
1 66 GLN QE 125 no 100.0 99.8 0.228 0.228 0.000 3 3 no 0.058 0 0
1 66 GLN QG 99 no 85.0 70.6 0.275 0.390 0.115 6 3 no 0.644 0 3
1 67 HIS QB 100 no 100.0 99.9 2.547 2.549 0.002 5 0 no 0.078 0 0
1 69 VAL QG 10 no 70.0 60.3 3.550 5.885 2.335 19 2 yes 1.968 18 20
1 74 LYS QB 35 no 100.0 91.7 0.187 0.203 0.017 12 2 no 0.107 0 0
1 74 LYS QG 20 no 100.0 94.2 0.043 0.046 0.003 15 2 no 0.088 0 0
1 75 GLY QA 127 yes 100.0 99.7 0.138 0.138 0.000 2 0 no 0.079 0 0
1 77 ASN QB 91 no 55.0 35.5 0.338 0.952 0.614 7 3 yes 1.128 7 10
1 77 ASN QD 109 no 100.0 99.6 1.702 1.709 0.007 5 2 no 0.101 0 0
1 78 PHE QB 83 no 100.0 74.2 3.731 5.030 1.300 8 3 yes 1.471 10 11
1 80 GLU QB 96 no 100.0 93.0 0.201 0.216 0.015 6 2 no 0.133 0 0
1 80 GLU QG 95 no 100.0 99.9 0.014 0.014 0.000 6 2 no 0.133 0 0
1 82 ASP QB 33 no 70.0 92.5 0.185 0.200 0.015 12 0 no 0.490 0 0
1 83 VAL QG 14 yes 90.0 86.7 7.215 8.323 1.108 17 3 yes 1.939 7 12
1 84 LYS QB 28 no 100.0 98.3 1.601 1.629 0.028 13 2 no 0.090 0 0
1 84 LYS QG 57 yes 100.0 99.5 0.140 0.141 0.001 9 1 no 0.074 0 0
1 85 MET QB 22 no 100.0 98.7 0.508 0.515 0.007 14 1 no 0.077 0 0
1 85 MET QG 21 no 100.0 99.8 4.755 4.764 0.009 14 1 no 0.088 0 0
1 87 GLU QB 122 yes 100.0 99.9 0.589 0.590 0.001 3 1 no 0.087 0 0
1 87 GLU QG 94 no 95.0 83.7 1.318 1.575 0.257 6 1 no 0.949 0 1
1 88 ARG QB 31 no 90.0 88.4 0.071 0.081 0.009 13 3 no 0.084 0 0
1 88 ARG QD 18 yes 75.0 5.7 0.114 2.000 1.886 16 4 no 0.998 0 15
1 88 ARG QG 7 no 80.0 17.8 0.273 1.533 1.260 21 8 yes 1.497 2 8
1 88 ARG QH1 124 yes 100.0 100.0 0.323 0.323 0.000 3 3 no 0.000 0 0
1 88 ARG QH2 120 yes 100.0 81.7 1.718 2.103 0.385 4 4 no 0.596 0 8
1 89 VAL QG 3 no 95.0 92.5 9.312 10.072 0.760 31 10 yes 2.184 5 10
1 90 VAL QG 2 no 100.0 98.7 23.572 23.872 0.300 33 5 yes 2.306 1 1
1 92 GLN QB 19 no 95.0 91.6 0.105 0.114 0.010 16 6 no 0.084 0 0
1 92 GLN QE 85 no 100.0 99.5 0.931 0.935 0.005 8 4 no 0.093 0 0
1 92 GLN QG 16 no 100.0 99.1 0.620 0.626 0.006 17 6 no 0.083 0 0
1 93 MET QG 23 no 100.0 100.0 1.481 1.481 0.000 14 6 no 0.065 0 0
1 94 CYS QB 40 yes 75.0 9.1 0.552 6.090 5.538 12 5 no 0.906 0 11
1 95 ILE QG 50 no 100.0 91.9 2.189 2.383 0.194 10 4 no 0.000 0 0
1 97 GLN QB 30 no 95.0 88.8 2.484 2.795 0.312 13 3 no 0.916 0 1
1 97 GLN QE 89 yes 90.0 95.4 1.265 1.326 0.061 7 2 no 0.653 0 2
1 97 GLN QG 84 no 90.0 33.6 0.298 0.888 0.590 8 4 no 0.319 0 0
1 98 TYR QB 72 no 100.0 99.7 0.418 0.419 0.001 8 0 no 0.072 0 0
1 99 GLN QB 80 no 100.0 99.5 2.137 2.149 0.011 8 2 no 0.088 0 0
1 99 GLN QE 111 no 100.0 97.2 0.169 0.174 0.005 5 3 no 0.097 0 0
1 99 GLN QG 17 no 100.0 99.6 1.879 1.886 0.007 16 3 no 0.084 0 0
1 100 LYS QB 115 no 100.0 100.0 0.487 0.487 0.000 4 0 no 0.000 0 0
1 100 LYS QG 126 no 70.0 71.2 1.480 2.078 0.598 2 0 yes 1.668 6 6
1 101 GLU QB 53 no 20.0 14.9 0.026 0.176 0.150 10 5 no 0.149 0 0
1 101 GLU QG 88 no 100.0 98.3 0.613 0.624 0.011 7 1 no 0.149 0 0
1 102 TYR QB 54 no 100.0 99.9 0.157 0.157 0.000 9 0 no 0.054 0 0
1 103 GLU QG 114 no 75.0 7.3 0.010 0.140 0.130 4 0 yes 1.039 1 3
1 105 TYR QB 15 no 100.0 98.4 2.268 2.305 0.037 17 4 no 0.093 0 0
1 107 GLN QB 47 no 60.0 17.6 0.106 0.602 0.496 10 2 yes 1.092 2 14
1 107 GLN QE 133 no 75.0 70.9 0.148 0.208 0.061 2 2 no 0.000 0 0
1 108 ARG QB 42 no 95.0 89.1 0.788 0.885 0.096 11 4 yes 1.031 1 3
1 108 ARG QG 68 no 85.0 79.9 1.252 1.567 0.315 9 4 yes 1.321 2 6
stop_
save_
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