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 |
|
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425191 |
2gdt   |
7014 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gdt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 152
_Stereo_assign_list.Swap_count 45
_Stereo_assign_list.Swap_percentage 29.6
_Stereo_assign_list.Deassign_count 44
_Stereo_assign_list.Deassign_percentage 28.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 89.574
_Stereo_assign_list.Total_e_high_states 524.940
_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 2 HIS QB 18 yes 100.0 97.6 1.040 1.066 0.025 24 9 no 0.310 0 0
1 4 GLN QB 85 yes 100.0 99.6 0.886 0.890 0.004 12 4 no 0.111 0 0
1 4 GLN QE 124 yes 95.0 44.6 0.297 0.667 0.370 7 5 no 0.529 0 1
1 5 LEU QB 81 no 100.0 99.9 2.190 2.193 0.003 12 2 no 0.083 0 0
1 6 SER QB 67 no 90.0 82.9 1.064 1.284 0.220 14 0 yes 1.252 2 4
1 7 LEU QB 53 no 100.0 99.0 1.310 1.323 0.013 17 11 no 0.058 0 0
1 7 LEU QD 30 yes 100.0 97.9 7.160 7.316 0.156 20 11 no 0.078 0 0
1 8 PRO QB 35 yes 100.0 99.4 2.490 2.504 0.014 19 11 no 0.105 0 0
1 8 PRO QD 52 no 100.0 99.7 1.864 1.870 0.006 17 9 no 0.075 0 0
1 8 PRO QG 66 yes 95.0 99.5 0.449 0.451 0.002 15 8 no 0.081 0 0
1 9 VAL QG 12 no 100.0 99.0 16.022 16.182 0.159 29 7 no 0.095 0 0
1 10 LEU QB 123 yes 100.0 100.0 0.654 0.654 0.000 7 4 no 0.051 0 0
1 10 LEU QD 1 no 100.0 98.3 28.508 28.990 0.482 51 27 no 0.342 0 0
1 11 GLN QB 19 yes 100.0 96.8 2.671 2.760 0.089 24 10 yes 1.100 1 2
1 11 GLN QE 104 no 85.0 81.9 0.552 0.674 0.122 10 4 no 0.879 0 2
1 11 GLN QG 26 yes 90.0 35.3 0.231 0.654 0.423 20 5 yes 1.817 3 3
1 12 VAL QG 2 no 100.0 98.9 30.752 31.079 0.326 41 20 yes 1.056 1 4
1 13 ARG QB 121 yes 85.0 82.3 0.313 0.380 0.067 7 2 no 0.690 0 3
1 13 ARG QG 94 no 30.0 81.3 0.404 0.497 0.093 11 5 no 0.915 0 3
1 14 ASP QB 61 no 100.0 99.2 1.955 1.971 0.016 16 9 no 0.120 0 0
1 15 VAL QG 7 yes 100.0 99.9 26.371 26.396 0.025 31 12 no 0.194 0 0
1 16 LEU QB 103 no 90.0 17.1 0.644 3.755 3.112 10 4 no 0.880 0 2
1 16 LEU QD 139 no 95.0 93.5 0.657 0.703 0.046 5 2 no 0.902 0 1
1 17 VAL QG 50 no 55.0 3.2 0.192 5.973 5.781 17 7 yes 2.519 41 69
1 18 ARG QB 91 no 100.0 93.3 0.372 0.399 0.027 11 4 no 0.076 0 0
1 18 ARG QD 29 no 70.0 0.9 0.011 1.230 1.219 20 10 yes 1.622 1 3
1 18 ARG QG 84 no 65.0 36.8 0.379 1.030 0.650 12 4 no 0.417 0 0
1 19 GLY QA 105 no 65.0 67.2 0.530 0.789 0.259 10 5 yes 1.085 1 14
1 20 PHE QB 28 yes 100.0 99.2 0.978 0.986 0.008 20 7 no 0.075 0 0
1 21 GLY QA 90 no 90.0 95.1 0.781 0.821 0.040 11 3 no 0.759 0 1
1 23 SER QB 57 yes 95.0 98.2 0.705 0.718 0.013 16 7 no 0.076 0 0
1 24 VAL QG 3 no 60.0 18.2 0.713 3.909 3.196 37 17 yes 2.245 19 51
1 25 GLU QB 118 no 100.0 99.8 5.066 5.077 0.011 8 5 no 0.087 0 0
1 25 GLU QG 96 no 70.0 76.2 1.451 1.905 0.454 11 6 no 0.821 0 13
1 26 GLU QB 73 no 100.0 98.5 5.790 5.876 0.086 14 6 no 0.090 0 0
1 26 GLU QG 80 no 80.0 9.1 0.050 0.545 0.495 12 2 yes 1.727 4 4
1 28 LEU QB 41 no 100.0 22.2 0.486 2.191 1.705 18 5 yes 1.563 15 26
1 28 LEU QD 40 no 90.0 97.9 3.686 3.765 0.079 18 5 no 0.551 0 1
1 30 GLU QB 32 yes 90.0 95.0 0.646 0.680 0.034 19 4 no 0.561 0 1
1 30 GLU QG 62 no 65.0 48.5 0.375 0.773 0.398 15 2 yes 1.113 1 13
1 32 ARG QB 114 no 60.0 62.3 0.235 0.377 0.142 8 1 yes 1.022 2 2
1 32 ARG QD 126 no 45.0 10.1 0.016 0.160 0.144 6 0 yes 1.158 1 3
1 33 GLU QB 120 no 70.0 96.2 0.371 0.386 0.015 7 2 no 0.324 0 0
1 33 GLU QG 89 no 50.0 33.5 0.223 0.665 0.443 11 3 yes 1.590 1 11
1 35 LEU QB 100 no 100.0 99.9 2.396 2.398 0.002 10 3 no 0.081 0 0
1 35 LEU QD 23 no 70.0 82.0 5.794 7.062 1.269 22 7 yes 2.065 49 85
1 36 LYS QB 87 no 100.0 98.4 1.723 1.750 0.028 11 2 no 0.262 0 0
1 36 LYS QD 138 no 55.0 25.8 0.136 0.528 0.392 5 2 yes 0.974 0 12
1 36 LYS QG 107 no 70.0 61.9 0.050 0.081 0.031 9 1 no 0.434 0 0
1 37 ASN QB 69 yes 100.0 99.9 2.226 2.227 0.001 14 2 no 0.072 0 0
1 37 ASN QD 51 no 95.0 53.6 0.333 0.622 0.288 17 8 yes 1.220 1 8
1 40 CYS QB 8 yes 100.0 51.1 3.725 7.284 3.559 30 8 yes 1.448 14 25
1 41 GLY QA 17 no 100.0 60.5 4.139 6.847 2.708 25 17 yes 2.446 10 10
1 42 LEU QB 60 yes 100.0 81.6 2.865 3.510 0.645 16 9 no 0.078 0 0
1 42 LEU QD 13 yes 100.0 98.2 32.793 33.410 0.618 29 16 yes 1.343 5 8
1 43 VAL QG 39 no 95.0 96.8 11.018 11.383 0.365 18 4 yes 1.924 1 2
1 44 GLU QB 144 yes 100.0 99.6 0.237 0.237 0.001 4 0 no 0.063 0 0
1 44 GLU QG 72 yes 100.0 99.3 0.627 0.631 0.004 14 6 no 0.079 0 0
1 45 LEU QB 110 yes 100.0 100.0 0.251 0.252 0.000 9 5 no 0.020 0 0
1 45 LEU QD 21 no 100.0 81.4 1.410 1.731 0.322 23 10 no 0.115 0 0
1 46 GLU QB 129 no 5.0 97.5 0.020 0.020 0.001 6 1 no 0.095 0 0
1 46 GLU QG 99 no 80.0 94.6 0.121 0.128 0.007 10 3 no 0.093 0 0
1 47 LYS QB 136 no 70.0 100.0 0.015 0.015 0.000 5 0 no 0.000 0 0
1 47 LYS QG 119 no 80.0 53.8 0.008 0.015 0.007 7 2 no 0.330 0 0
1 48 GLY QA 78 no 100.0 98.1 0.623 0.636 0.012 13 12 no 0.330 0 0
1 49 VAL QG 11 yes 100.0 98.0 10.117 10.322 0.204 30 15 no 0.096 0 0
1 50 LEU QB 86 no 100.0 99.6 1.331 1.337 0.006 12 7 no 0.090 0 0
1 50 LEU QD 4 no 85.0 76.9 12.054 15.670 3.615 37 20 yes 2.236 14 31
1 51 PRO QB 150 yes 100.0 99.8 0.722 0.724 0.001 2 1 no 0.060 0 0
1 51 PRO QD 22 yes 100.0 98.8 1.017 1.029 0.012 23 12 no 0.088 0 0
1 51 PRO QG 133 no 95.0 99.9 0.487 0.487 0.000 6 3 no 0.071 0 0
1 52 GLN QB 77 no 90.0 98.1 0.231 0.235 0.004 13 7 no 0.072 0 0
1 52 GLN QE 36 no 100.0 99.8 1.256 1.259 0.002 19 15 no 0.088 0 0
1 52 GLN QG 59 no 95.0 49.7 1.030 2.073 1.043 16 8 no 0.086 0 0
1 53 LEU QB 79 yes 100.0 99.7 0.169 0.170 0.000 12 1 no 0.070 0 0
1 53 LEU QD 10 no 75.0 18.4 1.013 5.506 4.493 30 15 yes 2.410 21 38
1 54 GLU QB 102 no 85.0 98.1 0.335 0.341 0.006 10 4 no 0.138 0 0
1 54 GLU QG 98 no 85.0 85.5 1.102 1.288 0.186 10 2 no 0.469 0 0
1 55 GLN QB 132 yes 100.0 99.6 3.574 3.588 0.015 6 2 no 0.099 0 0
1 55 GLN QE 117 no 50.0 51.5 0.852 1.654 0.801 8 4 no 0.632 0 8
1 55 GLN QG 135 no 30.0 8.5 0.023 0.266 0.244 5 0 no 0.813 0 4
1 56 PRO QB 76 yes 100.0 99.6 2.228 2.236 0.008 13 5 no 0.084 0 0
1 56 PRO QD 108 no 100.0 79.8 4.459 5.592 1.132 9 2 yes 1.216 6 8
1 56 PRO QG 70 no 100.0 89.2 2.174 2.438 0.264 14 4 no 0.090 0 0
1 57 TYR QB 65 no 100.0 99.5 0.500 0.503 0.002 15 5 no 0.085 0 0
1 58 VAL QG 14 yes 95.0 93.2 9.508 10.199 0.691 28 4 yes 2.451 4 5
1 59 PHE QB 27 yes 100.0 98.8 4.619 4.678 0.058 20 7 no 0.115 0 0
1 60 ILE QG 54 yes 100.0 99.3 1.256 1.266 0.009 16 3 no 0.082 0 0
1 61 LYS QB 25 no 100.0 98.1 2.486 2.534 0.048 21 5 no 0.096 0 0
1 61 LYS QG 45 no 100.0 99.1 0.353 0.356 0.003 17 4 no 0.079 0 0
1 62 ARG QB 125 yes 95.0 98.1 0.227 0.231 0.004 6 0 no 0.088 0 0
1 62 ARG QG 64 no 40.0 0.3 0.002 0.805 0.803 15 3 yes 1.777 4 14
1 63 SER QB 63 yes 75.0 50.1 4.267 8.514 4.247 15 3 yes 1.850 16 33
1 64 ASP QB 143 no 30.0 97.9 0.020 0.020 0.000 4 0 no 0.076 0 0
1 66 LEU QB 140 no 65.0 65.4 0.581 0.889 0.308 5 3 no 0.727 0 3
1 66 LEU QD 116 no 80.0 67.7 0.423 0.625 0.202 8 2 no 0.849 0 7
1 70 HIS QB 152 no 55.0 57.3 0.004 0.006 0.003 1 0 no 0.145 0 0
1 73 LYS QG 106 yes 90.0 95.3 0.383 0.401 0.019 9 0 no 0.485 0 0
1 74 VAL QG 20 no 55.0 37.8 4.086 10.803 6.718 23 6 yes 2.567 71 117
1 75 VAL QG 38 no 100.0 94.7 15.920 16.805 0.885 18 4 no 0.912 0 6
1 76 GLU QB 75 no 65.0 37.0 1.006 2.721 1.715 13 4 yes 1.781 16 19
1 77 LEU QB 95 no 100.0 84.4 1.630 1.931 0.302 11 6 no 0.135 0 0
1 77 LEU QD 33 no 95.0 99.3 4.419 4.448 0.029 19 6 no 0.587 0 1
1 78 VAL QG 5 no 95.0 90.2 3.261 3.614 0.354 35 11 yes 1.298 1 3
1 80 GLU QB 56 no 90.0 99.6 0.283 0.284 0.001 16 4 no 0.068 0 0
1 81 MET QB 141 yes 85.0 76.8 0.240 0.312 0.072 5 4 no 0.000 0 0
1 81 MET QG 147 no 45.0 40.8 0.233 0.571 0.338 3 0 yes 1.318 4 4
1 82 ASP QB 93 no 80.0 72.7 1.028 1.414 0.386 11 5 yes 1.755 2 6
1 83 GLY QA 49 no 100.0 99.6 3.565 3.578 0.013 17 7 no 0.094 0 0
1 84 ILE QG 101 no 95.0 77.6 0.013 0.017 0.004 10 4 no 0.183 0 0
1 85 GLN QB 113 no 50.0 29.5 0.057 0.194 0.137 8 1 yes 1.142 1 6
1 85 GLN QE 145 no 55.0 98.1 0.174 0.178 0.003 4 1 no 0.101 0 0
1 85 GLN QG 134 no 65.0 91.8 0.393 0.428 0.035 5 0 no 0.523 0 1
1 86 TYR QB 131 no 40.0 90.3 0.180 0.200 0.019 6 2 no 0.554 0 1
1 87 GLY QA 109 no 35.0 13.1 0.000 0.002 0.002 9 5 no 0.077 0 0
1 88 ARG QB 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 SER QB 149 no 60.0 92.0 1.129 1.227 0.098 2 1 yes 1.373 7 9
1 90 GLY QA 148 no 85.0 99.2 0.046 0.046 0.000 2 0 no 0.705 0 2
1 91 ILE QG 82 no 100.0 66.7 2.465 3.694 1.228 12 3 yes 1.782 9 10
1 93 LEU QB 115 yes 100.0 100.0 0.130 0.130 0.000 8 2 no 0.000 0 0
1 93 LEU QD 37 no 85.0 82.2 5.542 6.741 1.198 18 4 yes 2.251 6 10
1 94 GLY QA 16 yes 100.0 98.3 5.075 5.165 0.090 25 10 no 0.098 0 0
1 95 VAL QG 9 no 95.0 88.8 7.989 8.992 1.003 30 10 yes 1.783 2 5
1 96 LEU QB 55 no 85.0 96.2 0.655 0.681 0.026 16 4 no 0.371 0 0
1 96 LEU QD 34 no 50.0 12.3 1.597 12.952 11.355 19 7 yes 2.450 59 88
1 97 VAL QG 6 no 100.0 96.1 28.472 29.632 1.160 35 16 yes 1.215 14 24
1 98 PRO QB 128 no 100.0 99.7 1.492 1.496 0.004 6 1 no 0.000 0 0
1 98 PRO QD 48 yes 95.0 82.1 1.057 1.288 0.231 17 6 yes 1.267 3 3
1 98 PRO QG 68 no 100.0 90.1 2.089 2.318 0.229 14 2 no 0.091 0 0
1 99 HIS QB 42 yes 100.0 99.6 2.014 2.023 0.009 18 6 no 0.090 0 0
1 100 VAL QG 74 yes 85.0 78.4 3.071 3.918 0.846 13 4 yes 1.790 6 9
1 101 GLY QA 130 no 100.0 77.3 0.385 0.498 0.113 6 2 no 0.087 0 0
1 102 GLU QB 122 yes 90.0 73.2 1.554 2.124 0.569 7 4 no 0.138 0 0
1 102 GLU QG 58 no 45.0 6.3 0.135 2.122 1.987 16 8 yes 1.472 3 8
1 104 PRO QB 47 no 100.0 97.5 2.038 2.090 0.052 17 6 no 0.084 0 0
1 104 PRO QD 112 yes 100.0 98.6 0.333 0.337 0.005 8 1 no 0.101 0 0
1 104 PRO QG 71 no 95.0 98.0 0.265 0.270 0.005 14 6 no 0.085 0 0
1 105 ILE QG 44 no 100.0 99.8 2.624 2.630 0.006 17 4 no 0.076 0 0
1 108 ARG QB 83 yes 100.0 99.4 0.571 0.574 0.003 12 4 no 0.080 0 0
1 108 ARG QD 92 no 55.0 47.9 0.043 0.089 0.046 11 5 no 0.448 0 0
1 108 ARG QG 127 no 85.0 96.4 0.060 0.062 0.002 6 1 no 0.083 0 0
1 109 ASN QB 88 no 70.0 63.3 0.153 0.242 0.089 11 3 no 0.805 0 1
1 109 ASN QD 137 yes 95.0 95.8 0.353 0.368 0.015 5 2 no 0.529 0 1
1 110 VAL QG 46 no 100.0 96.8 15.594 16.112 0.517 17 5 no 0.101 0 0
1 111 LEU QB 43 no 100.0 98.7 0.714 0.723 0.009 18 7 no 0.107 0 0
1 111 LEU QD 15 no 100.0 85.7 6.604 7.704 1.100 25 10 no 0.975 0 8
1 112 LEU QB 31 yes 85.0 95.2 0.889 0.934 0.045 19 4 no 0.489 0 0
1 112 LEU QD 24 no 80.0 69.6 12.276 17.636 5.359 22 8 yes 2.816 28 46
1 113 ARG QB 97 no 75.0 4.4 0.065 1.487 1.422 10 2 no 0.294 0 0
1 114 LYS QB 111 yes 95.0 86.5 0.119 0.138 0.019 8 0 no 0.579 0 1
1 115 ASN QB 146 no 20.0 97.7 0.019 0.019 0.000 3 0 no 0.086 0 0
1 115 ASN QD 151 no 70.0 89.2 0.404 0.453 0.049 1 0 yes 1.696 4 4
stop_
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