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 |
|
|
440124 |
2k7s   |
15928 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k7s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 173
_Stereo_assign_list.Swap_count 62
_Stereo_assign_list.Swap_percentage 35.8
_Stereo_assign_list.Deassign_count 23
_Stereo_assign_list.Deassign_percentage 13.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 80.457
_Stereo_assign_list.Total_e_high_states 1060.817
_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 5 ASN QD 127 no 90.0 89.3 1.113 1.247 0.133 8 8 no 0.112 0 0
1 8 GLN QB 133 yes 95.0 93.7 1.440 1.536 0.096 7 5 no 0.455 0 0
1 8 GLN QG 167 no 100.0 97.9 0.135 0.138 0.003 1 0 no 0.172 0 0
1 9 PRO QB 36 no 95.0 96.4 3.322 3.447 0.126 21 6 no 0.970 0 2
1 9 PRO QD 105 no 95.0 8.7 0.140 1.603 1.464 12 7 yes 1.264 1 2
1 11 GLU QB 64 yes 100.0 73.1 2.370 3.244 0.874 18 6 no 0.149 0 0
1 11 GLU QG 111 no 100.0 97.9 1.211 1.236 0.026 10 2 no 0.146 0 0
1 12 PHE QB 33 no 100.0 99.7 0.626 0.628 0.002 22 12 no 0.117 0 0
1 12 PHE QD 173 no 100.0 100.0 5.299 5.299 0.000 1 1 no 0.000 0 0
1 12 PHE QE 172 no 100.0 100.0 5.319 5.319 0.000 1 1 no 0.000 0 0
1 13 ILE QG 75 yes 100.0 100.0 1.512 1.512 0.000 16 6 no 0.000 0 0
1 14 SER QB 43 yes 90.0 91.1 4.463 4.898 0.435 20 4 yes 1.664 2 6
1 15 ARG QB 142 no 100.0 99.7 1.858 1.863 0.005 4 0 no 0.095 0 0
1 15 ARG QD 108 no 95.0 86.3 0.003 0.003 0.000 11 3 no 0.197 0 0
1 15 ARG QG 49 yes 100.0 87.9 4.904 5.580 0.676 20 10 no 0.095 0 0
1 16 HIS QB 21 yes 100.0 98.9 1.742 1.760 0.019 24 6 no 0.147 0 0
1 17 ASN QB 57 no 100.0 96.9 2.023 2.087 0.065 19 9 no 0.131 0 0
1 17 ASN QD 19 no 100.0 77.3 1.901 2.461 0.559 25 12 no 0.156 0 0
1 18 ILE QG 89 yes 100.0 92.0 0.484 0.526 0.042 14 4 no 0.209 0 0
1 19 GLU QB 93 yes 100.0 100.0 3.195 3.195 0.000 14 10 no 0.016 0 0
1 20 GLY QA 70 no 100.0 100.0 0.221 0.221 0.000 17 5 no 0.006 0 0
1 21 ILE QG 8 yes 100.0 80.8 6.963 8.620 1.657 34 18 no 0.145 0 0
1 22 PHE QB 26 no 100.0 98.2 2.350 2.393 0.043 23 6 no 0.218 0 0
1 22 PHE QD 171 yes 100.0 100.0 6.102 6.102 0.000 1 1 no 0.000 0 0
1 22 PHE QE 144 yes 100.0 35.2 3.307 9.409 6.102 4 2 no 0.002 0 0
1 24 PHE QB 82 yes 100.0 71.6 0.570 0.795 0.226 15 5 no 0.497 0 0
1 24 PHE QD 147 yes 85.0 80.8 5.175 6.402 1.228 3 1 yes 2.920 3 6
1 24 PHE QE 166 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 VAL QG 3 no 100.0 96.6 63.863 66.078 2.215 59 18 no 0.238 0 0
1 26 ASP QB 25 no 100.0 92.2 0.628 0.681 0.053 23 5 no 0.173 0 0
1 27 HIS QB 78 yes 95.0 94.3 1.488 1.577 0.090 16 11 no 0.632 0 1
1 28 ARG QB 34 no 100.0 88.4 0.412 0.466 0.054 22 15 no 0.098 0 0
1 28 ARG QG 98 no 95.0 83.1 0.318 0.383 0.065 13 5 yes 1.119 1 1
1 29 CYS QB 48 yes 100.0 93.1 0.283 0.304 0.021 20 8 no 0.138 0 0
1 30 VAL QG 6 no 100.0 91.7 41.469 45.224 3.754 39 13 yes 1.174 1 1
1 33 VAL QG 2 no 100.0 99.2 58.940 59.401 0.462 61 21 no 0.149 0 0
1 34 GLY QA 91 yes 100.0 98.6 4.037 4.095 0.058 14 6 no 0.763 0 1
1 35 TYR QB 42 yes 100.0 86.1 6.474 7.520 1.046 21 13 no 0.502 0 2
1 35 TYR QD 138 yes 100.0 49.6 6.203 12.498 6.296 6 3 no 0.084 0 0
1 35 TYR QE 170 yes 100.0 100.0 6.290 6.292 0.002 1 1 no 0.050 0 0
1 36 GLN QB 61 yes 100.0 91.3 7.197 7.883 0.686 19 11 yes 1.031 2 15
1 37 PRO QB 68 yes 100.0 96.1 3.000 3.121 0.121 18 12 no 0.250 0 0
1 37 PRO QD 14 no 100.0 41.2 1.121 2.719 1.598 27 19 no 0.250 0 0
1 37 PRO QG 88 no 100.0 98.4 1.995 2.027 0.032 15 11 no 0.325 0 0
1 38 GLN QB 153 yes 100.0 99.6 0.735 0.738 0.003 2 0 no 0.101 0 0
1 38 GLN QE 126 no 30.0 85.2 0.021 0.024 0.004 8 6 no 0.118 0 0
1 38 GLN QG 86 no 55.0 27.5 0.048 0.175 0.127 15 9 no 0.721 0 5
1 39 GLU QB 40 yes 100.0 70.0 5.633 8.043 2.410 21 10 no 0.130 0 0
1 39 GLU QG 102 no 70.0 59.7 2.090 3.502 1.412 12 5 yes 1.718 14 44
1 40 LEU QB 24 no 100.0 98.7 2.132 2.160 0.028 24 12 no 0.081 0 0
1 40 LEU QD 1 no 100.0 86.9 71.308 82.062 10.754 67 33 yes 1.131 2 2
1 41 LEU QB 139 no 100.0 100.0 7.950 7.952 0.002 5 0 no 0.061 0 0
1 41 LEU QD 15 no 100.0 99.9 40.482 40.506 0.024 26 11 no 0.146 0 0
1 42 GLY QA 128 yes 100.0 98.9 0.854 0.864 0.009 7 0 no 0.104 0 0
1 43 LYS QB 20 no 100.0 77.8 2.410 3.100 0.690 25 15 no 0.147 0 0
1 43 LYS QD 72 no 90.0 89.4 1.245 1.393 0.148 17 12 yes 1.050 2 2
1 43 LYS QE 169 no 80.0 51.3 0.007 0.015 0.007 1 1 no 0.000 0 0
1 43 LYS QG 39 yes 100.0 99.2 4.325 4.360 0.035 21 10 no 0.120 0 0
1 44 ASN QB 27 yes 100.0 99.2 6.600 6.653 0.054 23 11 no 0.186 0 0
1 44 ASN QD 13 no 100.0 86.6 2.396 2.768 0.372 27 13 no 0.186 0 0
1 45 ILE QG 63 yes 100.0 91.4 1.454 1.591 0.137 18 4 no 0.167 0 0
1 46 VAL QG 11 no 100.0 95.4 46.057 48.257 2.200 29 18 yes 0.817 0 10
1 47 GLU QB 118 yes 100.0 99.6 0.811 0.814 0.003 10 5 no 0.072 0 0
1 47 GLU QG 132 no 100.0 100.0 1.140 1.140 0.000 7 3 no 0.020 0 0
1 48 PHE QB 95 yes 100.0 99.8 1.637 1.640 0.003 13 4 no 0.090 0 0
1 48 PHE QD 90 no 100.0 96.6 46.436 48.048 1.611 14 6 no 0.211 0 0
1 48 PHE QE 120 no 100.0 100.0 42.176 42.192 0.016 10 6 no 0.111 0 0
1 49 CYS QB 23 yes 100.0 96.7 8.179 8.455 0.275 24 9 no 0.126 0 0
1 50 HIS QB 38 yes 100.0 99.9 2.573 2.574 0.001 21 9 no 0.076 0 0
1 51 PRO QB 109 yes 100.0 99.1 2.507 2.530 0.023 11 4 no 0.139 0 0
1 51 PRO QD 81 no 100.0 78.1 0.335 0.428 0.094 15 5 no 0.139 0 0
1 52 GLU QB 130 yes 100.0 99.7 1.655 1.660 0.005 7 2 no 0.065 0 0
1 52 GLU QG 165 no 75.0 66.6 0.007 0.010 0.003 1 0 no 0.154 0 0
1 53 ASP QB 55 yes 100.0 87.1 0.758 0.870 0.112 19 6 no 0.200 0 0
1 54 GLN QB 52 no 100.0 94.5 2.091 2.213 0.123 20 14 no 0.109 0 0
1 54 GLN QE 28 no 100.0 53.1 1.530 2.881 1.351 23 15 no 0.104 0 0
1 54 GLN QG 50 yes 100.0 93.5 4.268 4.564 0.296 20 11 no 0.233 0 0
1 55 GLN QB 117 no 100.0 99.5 0.603 0.606 0.003 10 5 no 0.064 0 0
1 55 GLN QE 84 no 95.0 57.9 1.271 2.194 0.923 15 7 yes 1.465 2 10
1 55 GLN QG 149 yes 90.0 89.3 0.893 1.000 0.107 3 2 no 0.616 0 2
1 56 LEU QB 116 no 100.0 99.8 1.088 1.091 0.002 10 5 no 0.068 0 0
1 56 LEU QD 32 no 100.0 94.8 22.487 23.723 1.235 22 10 no 0.131 0 0
1 57 LEU QB 47 yes 100.0 87.7 0.179 0.204 0.025 20 8 no 0.185 0 0
1 57 LEU QD 5 no 95.0 86.4 40.400 46.765 6.365 41 17 yes 2.310 12 18
1 58 ARG QB 164 no 100.0 100.0 0.623 0.623 0.000 1 0 no 0.000 0 0
1 58 ARG QD 119 no 50.0 6.8 0.130 1.916 1.786 10 6 yes 1.561 14 21
1 58 ARG QG 66 yes 100.0 98.1 3.021 3.080 0.059 18 8 no 0.029 0 0
1 59 ASP QB 73 yes 100.0 98.3 1.486 1.511 0.025 16 5 no 0.148 0 0
1 60 SER QB 92 yes 95.0 91.2 3.974 4.359 0.385 14 8 yes 1.228 2 4
1 61 PHE QB 152 no 100.0 100.0 0.836 0.836 0.000 2 0 no 0.000 0 0
1 61 PHE QE 163 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 GLN QB 129 yes 100.0 100.0 3.156 3.157 0.000 7 1 no 0.020 0 0
1 62 GLN QG 83 yes 100.0 86.9 0.892 1.027 0.135 15 6 no 0.067 0 0
1 63 GLN QB 115 no 100.0 99.5 2.323 2.334 0.012 10 5 no 0.122 0 0
1 63 GLN QE 122 no 40.0 90.1 0.003 0.003 0.000 9 4 no 0.000 0 0
1 63 GLN QG 125 yes 100.0 99.1 3.111 3.140 0.029 8 5 no 0.182 0 0
1 64 VAL QG 4 no 100.0 99.7 41.964 42.072 0.108 51 15 no 0.155 0 0
1 65 VAL QG 22 no 100.0 97.2 20.589 21.191 0.602 24 7 no 0.485 0 0
1 66 LYS QB 162 no 100.0 100.0 0.703 0.703 0.000 1 0 no 0.000 0 0
1 66 LYS QG 97 yes 100.0 96.3 2.559 2.656 0.097 13 5 no 0.485 0 0
1 67 LEU QB 54 no 100.0 99.7 3.874 3.886 0.012 19 6 no 0.100 0 0
1 67 LEU QD 46 no 100.0 99.9 9.619 9.626 0.007 20 8 no 0.098 0 0
1 68 LYS QB 114 yes 100.0 95.5 0.960 1.005 0.045 10 5 no 0.178 0 0
1 68 LYS QD 161 no 45.0 66.5 0.025 0.038 0.013 1 0 no 0.275 0 0
1 68 LYS QE 156 no 50.0 34.2 0.029 0.084 0.055 2 2 no 0.000 0 0
1 68 LYS QG 107 no 55.0 33.0 0.437 1.324 0.886 12 10 yes 1.305 9 12
1 69 GLY QA 137 no 100.0 99.7 2.774 2.783 0.009 6 1 no 0.115 0 0
1 70 GLN QB 140 no 100.0 100.0 0.823 0.824 0.000 5 1 no 0.016 0 0
1 71 VAL QG 160 no 75.0 67.2 0.511 0.760 0.250 1 0 yes 1.006 2 5
1 72 LEU QB 67 no 100.0 98.9 4.658 4.708 0.050 18 10 no 0.078 0 0
1 72 LEU QD 18 no 100.0 93.0 19.941 21.436 1.496 25 12 yes 1.385 1 1
1 73 SER QB 135 no 95.0 86.6 0.167 0.193 0.026 6 0 no 0.272 0 0
1 74 VAL QG 7 no 100.0 98.2 30.270 30.815 0.545 39 18 no 0.124 0 0
1 75 MET QB 80 yes 100.0 96.3 0.946 0.982 0.036 15 5 no 0.438 0 0
1 75 MET QG 45 yes 100.0 99.3 2.738 2.757 0.019 20 7 no 0.299 0 0
1 76 PHE QB 85 no 100.0 99.8 3.976 3.983 0.007 15 8 no 0.044 0 0
1 76 PHE QD 143 no 100.0 99.9 16.287 16.300 0.014 4 2 no 0.119 0 0
1 76 PHE QE 146 no 100.0 99.9 14.493 14.507 0.014 3 1 no 0.119 0 0
1 77 ARG QB 51 no 100.0 100.0 2.867 2.867 0.001 20 12 no 0.061 0 0
1 77 ARG QD 60 no 55.0 30.8 0.099 0.322 0.223 19 11 no 0.792 0 11
1 77 ARG QG 37 no 45.0 60.9 0.001 0.002 0.001 21 8 no 0.080 0 0
1 78 PHE QB 16 yes 100.0 94.5 3.109 3.290 0.181 26 13 no 0.177 0 0
1 78 PHE QD 155 no 100.0 21.4 1.291 6.037 4.745 2 1 yes 2.204 20 20
1 78 PHE QE 168 no 100.0 100.0 6.087 6.088 0.000 1 1 no 0.013 0 0
1 79 ARG QB 17 no 100.0 91.0 1.863 2.047 0.184 26 15 no 0.131 0 0
1 79 ARG QD 77 yes 95.0 98.7 3.412 3.457 0.045 16 8 no 0.591 0 1
1 79 ARG QG 59 yes 100.0 99.8 3.960 3.966 0.006 19 11 no 0.075 0 0
1 80 SER QB 35 no 70.0 68.9 2.218 3.217 1.000 21 6 yes 1.494 14 42
1 81 LYS QB 12 yes 100.0 95.8 3.734 3.898 0.164 28 13 no 0.143 0 0
1 81 LYS QD 65 no 100.0 97.2 0.785 0.808 0.022 18 8 no 0.425 0 0
1 81 LYS QG 71 no 100.0 99.1 2.978 3.004 0.026 17 10 no 0.134 0 0
1 82 ASN QB 101 no 85.0 74.3 0.034 0.046 0.012 12 5 no 0.238 0 0
1 82 ASN QD 134 no 80.0 95.7 0.779 0.815 0.035 7 6 no 0.763 0 1
1 83 GLN QB 136 no 80.0 97.7 0.057 0.058 0.001 6 1 no 0.056 0 0
1 83 GLN QE 131 no 100.0 99.5 3.643 3.661 0.018 7 3 no 0.224 0 0
1 83 GLN QG 123 no 20.0 41.1 0.187 0.456 0.269 9 5 yes 0.581 0 16
1 84 GLU QB 113 no 100.0 83.4 6.950 8.330 1.380 10 4 no 0.234 0 0
1 84 GLU QG 159 no 50.0 58.3 0.298 0.511 0.213 1 0 yes 1.083 7 10
1 85 TRP QB 56 no 100.0 97.8 3.241 3.315 0.074 19 7 no 0.150 0 0
1 86 LEU QB 41 no 100.0 97.2 1.158 1.191 0.033 21 13 no 0.177 0 0
1 86 LEU QD 9 no 100.0 96.1 41.433 43.122 1.690 32 14 yes 1.053 8 14
1 87 TRP QB 79 no 100.0 98.9 2.739 2.768 0.029 15 4 no 0.156 0 0
1 88 MET QB 31 yes 100.0 90.4 0.824 0.911 0.087 22 9 no 0.177 0 0
1 88 MET QG 10 no 100.0 98.5 4.365 4.431 0.066 29 12 no 0.187 0 0
1 89 ARG QB 112 no 100.0 99.8 2.624 2.631 0.006 10 4 no 0.093 0 0
1 89 ARG QD 151 no 100.0 100.0 0.264 0.264 0.000 2 0 no 0.000 0 0
1 89 ARG QG 150 no 100.0 100.0 0.282 0.282 0.000 2 0 no 0.000 0 0
1 91 SER QB 100 yes 100.0 99.8 1.739 1.742 0.003 12 1 no 0.065 0 0
1 92 SER QB 30 yes 100.0 99.8 4.757 4.767 0.010 22 6 no 0.120 0 0
1 93 GLN QB 62 no 100.0 98.0 1.345 1.372 0.028 18 4 no 0.149 0 0
1 93 GLN QE 104 no 100.0 99.0 2.985 3.014 0.030 12 7 no 0.135 0 0
1 93 GLN QG 99 no 100.0 83.9 0.141 0.169 0.027 13 10 no 0.149 0 0
1 96 GLN QB 121 yes 100.0 98.8 1.491 1.509 0.018 9 1 no 0.160 0 0
1 96 GLN QE 141 no 70.0 99.2 0.105 0.106 0.001 5 2 no 0.053 0 0
1 96 GLN QG 148 no 80.0 91.9 0.043 0.046 0.004 3 2 no 0.270 0 0
1 97 ASN QB 145 no 50.0 89.6 0.032 0.036 0.004 3 1 no 0.273 0 0
1 98 PRO QB 94 no 100.0 39.0 0.101 0.260 0.158 14 12 no 0.214 0 0
1 98 PRO QD 106 yes 100.0 96.1 1.809 1.883 0.074 12 8 no 0.214 0 0
1 98 PRO QG 87 no 100.0 96.3 0.042 0.044 0.002 15 10 no 0.210 0 0
1 99 TYR QB 58 yes 100.0 99.8 1.183 1.186 0.003 19 10 no 0.084 0 0
1 99 TYR QD 154 no 100.0 94.1 0.564 0.600 0.035 2 1 no 0.734 0 1
1 99 TYR QE 158 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.017 0 0
1 100 SER QB 124 yes 95.0 73.8 0.160 0.216 0.057 8 0 no 0.699 0 2
1 102 GLU QB 103 no 100.0 96.9 1.424 1.469 0.045 12 6 no 0.173 0 0
1 102 GLU QG 29 no 60.0 2.1 0.027 1.255 1.228 23 16 yes 1.464 6 9
1 103 ILE QG 69 yes 100.0 99.2 3.026 3.051 0.025 17 4 no 0.104 0 0
1 104 GLU QB 74 no 90.0 97.2 1.576 1.621 0.045 16 6 no 0.623 0 1
1 104 GLU QG 44 yes 100.0 95.9 1.794 1.871 0.077 20 5 no 0.425 0 0
1 106 ILE QG 157 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 107 ILE QG 53 no 100.0 98.2 0.443 0.451 0.008 19 5 no 0.079 0 0
1 108 CYS QB 96 yes 100.0 100.0 2.555 2.556 0.001 13 5 no 0.034 0 0
1 110 ASN QB 76 yes 100.0 99.9 3.290 3.294 0.004 16 7 no 0.221 0 0
1 110 ASN QD 110 no 95.0 96.7 0.313 0.324 0.011 11 6 no 0.299 0 0
stop_
save_
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