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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517967 |
2l1d   |
17081 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l1d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 149
_Stereo_assign_list.Swap_count 32
_Stereo_assign_list.Swap_percentage 21.5
_Stereo_assign_list.Deassign_count 26
_Stereo_assign_list.Deassign_percentage 17.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 63.056
_Stereo_assign_list.Total_e_high_states 376.508
_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 VAL QG 35 no 55.0 60.0 3.524 5.875 2.352 16 3 yes 2.340 10 46
1 4 VAL QG 143 no 100.0 100.0 0.434 0.434 0.000 3 0 no 0.000 0 0
1 7 LEU QB 11 no 100.0 99.4 2.398 2.412 0.013 31 10 no 0.107 0 0
1 7 LEU QD 5 no 85.0 80.9 1.437 1.776 0.339 43 16 yes 1.102 1 8
1 8 GLY QA 77 no 100.0 92.0 0.082 0.089 0.007 13 3 no 0.317 0 0
1 9 GLY QA 128 yes 100.0 99.8 0.541 0.542 0.001 7 0 no 0.072 0 0
1 10 TYR QB 12 no 100.0 99.1 3.034 3.061 0.027 25 8 no 0.109 0 0
1 11 MET QB 61 no 100.0 99.9 1.442 1.444 0.002 14 0 no 0.082 0 0
1 11 MET QG 145 no 70.0 67.4 0.010 0.014 0.005 2 0 no 0.412 0 0
1 12 LEU QB 79 no 80.0 79.0 0.012 0.015 0.003 13 4 no 0.106 0 0
1 12 LEU QD 8 no 70.0 56.6 4.991 8.812 3.821 39 19 yes 2.147 64 106
1 13 GLY QA 67 no 30.0 72.6 0.266 0.366 0.100 14 5 no 0.659 0 2
1 14 SER QB 117 yes 90.0 96.6 0.468 0.484 0.016 9 2 no 0.147 0 0
1 16 MET QB 120 no 100.0 99.8 0.402 0.403 0.001 8 1 no 0.066 0 0
1 16 MET QG 60 no 100.0 99.4 0.701 0.705 0.004 14 0 no 0.107 0 0
1 17 SER QB 129 no 70.0 49.0 0.016 0.033 0.017 7 1 no 0.341 0 0
1 18 ARG QB 131 no 100.0 92.7 4.769 5.147 0.378 7 3 no 0.087 0 0
1 18 ARG QD 90 no 90.0 93.3 1.403 1.504 0.101 12 4 yes 1.131 1 2
1 18 ARG QG 142 no 80.0 87.2 0.033 0.038 0.005 4 1 no 0.508 0 1
1 19 PRO QB 101 no 100.0 100.0 1.632 1.633 0.000 11 6 no 0.049 0 0
1 19 PRO QD 84 no 100.0 93.4 2.085 2.232 0.147 13 7 no 0.056 0 0
1 20 MET QG 72 no 90.0 95.9 0.968 1.010 0.042 13 0 no 0.449 0 0
1 21 ILE QG 27 yes 95.0 34.8 0.321 0.924 0.603 18 4 no 0.133 0 0
1 22 HIS QB 86 yes 100.0 99.5 0.677 0.680 0.003 12 0 no 0.080 0 0
1 23 PHE QB 43 yes 100.0 98.7 0.343 0.347 0.004 16 8 no 0.085 0 0
1 24 GLY QA 139 no 100.0 80.4 0.011 0.014 0.003 5 1 no 0.078 0 0
1 25 ASN QB 47 no 40.0 35.2 0.005 0.015 0.010 15 4 no 0.309 0 0
1 25 ASN QD 83 no 100.0 99.6 2.730 2.741 0.011 13 7 no 0.088 0 0
1 28 GLU QB 24 no 100.0 99.7 3.200 3.210 0.009 19 7 no 0.084 0 0
1 28 GLU QG 15 no 100.0 98.2 0.983 1.002 0.018 22 4 no 0.101 0 0
1 29 ASP QB 106 no 95.0 99.9 0.735 0.736 0.000 10 1 no 0.070 0 0
1 30 ARG QG 46 no 100.0 96.5 0.531 0.550 0.019 15 4 no 0.088 0 0
1 31 TYR QB 59 yes 100.0 100.0 1.345 1.345 0.000 14 0 no 0.049 0 0
1 32 TYR QB 58 no 55.0 39.7 0.020 0.050 0.030 14 0 no 0.408 0 0
1 33 ARG QB 108 yes 100.0 99.0 0.760 0.768 0.008 10 3 no 0.088 0 0
1 33 ARG QD 118 no 75.0 79.1 0.017 0.021 0.004 8 0 no 0.122 0 0
1 33 ARG QG 112 yes 100.0 99.6 1.586 1.593 0.007 9 0 no 0.104 0 0
1 34 GLU QG 42 no 45.0 0.9 0.004 0.386 0.382 16 6 no 0.093 0 0
1 35 ASN QB 141 yes 100.0 99.2 0.313 0.316 0.002 4 0 no 0.092 0 0
1 35 ASN QD 31 yes 85.0 86.9 0.667 0.768 0.101 17 1 no 0.709 0 3
1 36 MET QB 119 no 90.0 99.8 0.864 0.865 0.001 8 1 no 0.097 0 0
1 36 MET QG 97 no 70.0 73.2 0.026 0.035 0.009 11 2 no 0.816 0 1
1 37 TYR QB 149 no 100.0 99.9 1.434 1.434 0.001 1 1 no 0.000 0 0
1 38 ARG QB 138 no 5.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 38 ARG QD 134 no 30.0 72.7 0.004 0.006 0.002 6 0 no 0.082 0 0
1 38 ARG QG 57 no 90.0 98.9 2.328 2.354 0.026 14 0 no 0.517 0 1
1 39 TYR QB 136 no 100.0 100.0 0.005 0.005 0.000 6 5 no 0.000 0 0
1 40 PRO QB 88 no 100.0 80.9 3.418 4.224 0.806 12 3 no 0.111 0 0
1 40 PRO QD 82 no 75.0 13.5 0.220 1.631 1.411 13 6 no 0.015 0 0
1 40 PRO QG 100 no 100.0 68.3 2.129 3.116 0.987 11 4 no 0.051 0 0
1 41 ASN QB 105 no 60.0 97.0 0.363 0.374 0.011 10 1 yes 1.145 2 9
1 41 ASN QD 111 no 50.0 71.7 0.064 0.089 0.025 9 0 yes 1.318 1 1
1 42 GLN QB 20 no 70.0 48.9 0.171 0.350 0.179 20 9 no 0.191 0 0
1 42 GLN QE 25 no 100.0 97.1 2.721 2.802 0.081 19 10 no 0.091 0 0
1 42 GLN QG 18 no 85.0 90.3 0.669 0.741 0.072 20 4 yes 1.121 1 1
1 43 VAL QG 4 no 85.0 77.4 14.661 18.932 4.271 44 10 yes 2.264 30 56
1 44 TYR QB 30 no 100.0 99.5 0.196 0.197 0.001 17 1 no 0.069 0 0
1 45 TYR QB 148 no 20.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 ARG QB 29 no 80.0 92.3 0.040 0.043 0.003 18 8 no 0.095 0 0
1 46 ARG QD 41 no 65.0 52.8 0.678 1.284 0.607 16 6 yes 1.448 5 11
1 46 ARG QG 45 no 65.0 81.0 0.636 0.786 0.149 15 4 no 0.609 0 7
1 47 PRO QB 140 no 100.0 99.8 2.457 2.462 0.005 4 0 no 0.101 0 0
1 47 PRO QD 21 yes 100.0 91.5 1.126 1.231 0.105 20 10 no 0.691 0 4
1 47 PRO QG 147 no 95.0 97.8 0.000 0.000 0.000 1 0 no 0.074 0 0
1 48 VAL QG 2 no 60.0 29.3 3.704 12.656 8.953 58 17 yes 2.265 104 174
1 49 ASP QB 64 no 45.0 60.4 1.344 2.226 0.882 14 3 no 0.853 0 13
1 50 GLN QB 146 no 70.0 100.0 0.170 0.170 0.000 1 0 no 0.000 0 0
1 50 GLN QE 144 no 40.0 100.0 0.013 0.013 0.000 3 1 no 0.000 0 0
1 50 GLN QG 28 no 60.0 16.1 0.020 0.126 0.106 18 7 yes 1.123 1 1
1 51 GLY QA 109 no 100.0 99.1 0.572 0.577 0.005 10 4 no 0.077 0 0
1 52 SER QB 51 no 85.0 57.3 2.560 4.471 1.911 15 5 yes 1.625 6 8
1 53 ASN QD 55 no 40.0 58.9 0.847 1.440 0.592 15 8 yes 1.576 14 22
1 54 GLN QB 78 no 95.0 99.2 0.130 0.131 0.001 13 4 no 0.093 0 0
1 54 GLN QE 70 no 70.0 27.0 0.062 0.230 0.168 14 10 yes 1.076 2 4
1 54 GLN QG 50 no 100.0 74.8 0.480 0.642 0.162 15 5 no 0.091 0 0
1 55 ASN QB 81 no 100.0 98.9 0.826 0.835 0.009 13 6 no 0.098 0 0
1 55 ASN QD 80 no 100.0 99.9 4.858 4.864 0.006 13 6 no 0.099 0 0
1 56 ASN QD 92 no 100.0 64.4 0.821 1.275 0.454 12 5 no 0.090 0 0
1 57 PHE QB 114 no 70.0 73.8 0.044 0.060 0.016 9 1 no 0.752 0 1
1 58 VAL QG 7 no 90.0 91.8 23.246 25.329 2.083 39 14 yes 1.970 18 28
1 59 HIS QB 122 no 100.0 84.9 2.399 2.824 0.425 8 2 no 0.074 0 0
1 60 ASP QB 85 no 90.0 85.7 2.718 3.173 0.454 12 0 yes 1.450 4 7
1 61 CYS QB 104 yes 100.0 99.7 0.282 0.283 0.001 10 1 no 0.093 0 0
1 62 VAL QG 6 no 100.0 98.6 26.589 26.958 0.369 40 14 no 0.427 0 0
1 63 ASN QB 14 no 100.0 98.7 2.097 2.125 0.027 23 4 no 0.121 0 0
1 63 ASN QD 62 no 100.0 99.0 0.685 0.692 0.007 14 1 no 0.094 0 0
1 66 ILE QG 37 yes 85.0 97.4 0.360 0.369 0.009 16 4 no 0.105 0 0
1 67 LYS QB 73 no 100.0 99.4 1.685 1.696 0.010 13 1 no 0.101 0 0
1 67 LYS QG 36 yes 90.0 98.9 0.373 0.378 0.004 16 4 no 0.089 0 0
1 68 GLN QB 22 no 90.0 87.7 1.133 1.291 0.158 19 2 yes 1.098 1 3
1 68 GLN QE 54 no 80.0 72.2 0.186 0.257 0.072 15 6 no 0.820 0 2
1 68 GLN QG 23 no 100.0 98.9 0.492 0.498 0.005 19 4 no 0.096 0 0
1 69 HIS QB 127 no 100.0 99.9 1.173 1.174 0.001 7 0 no 0.067 0 0
1 71 VAL QG 17 no 100.0 99.8 10.626 10.646 0.020 21 5 no 0.136 0 0
1 76 LYS QB 75 yes 100.0 99.1 0.202 0.204 0.002 13 2 no 0.082 0 0
1 76 LYS QG 56 no 100.0 98.9 0.346 0.350 0.004 14 0 no 0.093 0 0
1 77 GLY QA 116 yes 90.0 97.3 0.112 0.115 0.003 9 2 no 0.079 0 0
1 78 GLU QG 110 no 50.0 65.8 0.075 0.115 0.039 9 0 no 0.358 0 0
1 79 ASN QB 96 no 95.0 86.9 0.136 0.157 0.020 11 2 no 0.461 0 0
1 79 ASN QD 121 no 100.0 99.7 1.117 1.120 0.003 8 2 no 0.098 0 0
1 80 PHE QB 66 no 100.0 99.2 1.183 1.192 0.009 14 5 no 0.111 0 0
1 82 GLU QB 95 no 100.0 98.2 1.101 1.122 0.020 11 2 no 0.112 0 0
1 82 GLU QG 91 no 100.0 99.6 1.645 1.652 0.007 12 5 no 0.090 0 0
1 84 ASP QB 32 no 100.0 100.0 3.040 3.041 0.001 17 3 no 0.068 0 0
1 85 VAL QG 10 yes 100.0 99.9 27.424 27.462 0.038 35 11 no 0.292 0 0
1 86 LYS QB 126 yes 100.0 100.0 2.463 2.463 0.000 7 0 no 0.066 0 0
1 86 LYS QG 103 no 10.0 82.0 0.057 0.069 0.012 10 1 no 0.262 0 0
1 87 MET QB 71 no 100.0 99.2 0.496 0.500 0.004 13 0 no 0.082 0 0
1 87 MET QG 13 no 65.0 44.3 0.611 1.380 0.769 23 0 yes 1.008 1 40
1 88 MET QB 40 no 95.0 38.4 0.644 1.676 1.032 16 6 no 0.292 0 0
1 88 MET QG 53 no 40.0 9.3 0.090 0.966 0.876 15 6 no 0.809 0 1
1 89 GLU QB 107 no 100.0 99.4 0.919 0.925 0.005 10 3 no 0.122 0 0
1 89 GLU QG 76 no 100.0 99.2 0.501 0.505 0.004 13 3 no 0.092 0 0
1 90 ARG QB 63 yes 100.0 99.6 0.232 0.233 0.001 14 3 no 0.073 0 0
1 90 ARG QD 74 yes 85.0 88.7 0.642 0.724 0.082 13 2 no 0.947 0 2
1 90 ARG QG 34 yes 80.0 95.1 0.673 0.708 0.035 16 0 no 0.638 0 1
1 91 VAL QG 1 no 70.0 53.7 12.666 23.588 10.922 63 25 yes 2.542 54 116
1 92 VAL QG 3 no 85.0 82.2 25.772 31.366 5.594 49 18 yes 2.598 32 48
1 93 GLU QB 135 no 100.0 99.8 0.489 0.490 0.001 6 2 no 0.089 0 0
1 93 GLU QG 115 no 60.0 3.7 0.003 0.084 0.081 9 2 no 0.511 0 1
1 94 GLN QB 125 no 90.0 94.1 0.810 0.860 0.050 8 3 no 0.600 0 1
1 94 GLN QE 69 no 100.0 99.6 2.622 2.634 0.012 14 7 no 0.111 0 0
1 94 GLN QG 49 no 30.0 29.7 0.180 0.605 0.426 15 5 no 0.736 0 2
1 95 MET QB 124 no 95.0 92.1 0.101 0.110 0.009 8 3 no 0.083 0 0
1 95 MET QG 52 yes 95.0 93.9 2.016 2.146 0.130 15 6 no 0.532 0 1
1 96 CYS QB 68 no 45.0 63.5 0.264 0.416 0.152 14 6 no 0.427 0 0
1 97 VAL QG 9 yes 95.0 94.0 18.900 20.103 1.203 36 18 yes 2.065 6 12
1 99 GLN QB 65 no 100.0 91.0 1.949 2.143 0.194 14 4 no 0.659 0 2
1 99 GLN QE 19 yes 100.0 86.0 0.273 0.317 0.045 20 9 no 0.075 0 0
1 99 GLN QG 133 no 5.0 48.7 0.007 0.015 0.008 6 0 no 0.117 0 0
1 100 TYR QB 39 yes 100.0 95.9 2.593 2.703 0.110 16 5 no 0.752 0 1
1 101 GLN QB 99 no 90.0 39.8 0.144 0.363 0.219 11 4 no 0.081 0 0
1 101 GLN QE 102 no 100.0 86.1 1.401 1.628 0.226 11 8 no 0.044 0 0
1 101 GLN QG 38 yes 100.0 92.3 1.696 1.837 0.141 16 5 no 0.088 0 0
1 102 LYS QB 130 yes 100.0 100.0 1.323 1.324 0.000 7 3 no 0.055 0 0
1 102 LYS QG 93 yes 95.0 96.7 0.804 0.831 0.027 11 0 no 0.687 0 1
1 103 GLU QB 48 no 100.0 77.8 5.173 6.647 1.473 15 5 no 0.100 0 0
1 103 GLU QG 33 no 90.0 53.5 1.040 1.944 0.904 17 5 no 0.412 0 0
1 104 SER QB 16 no 85.0 60.1 3.092 5.144 2.052 22 6 yes 1.081 2 11
1 105 GLN QB 89 yes 100.0 95.8 1.213 1.266 0.053 12 4 no 0.088 0 0
1 105 GLN QE 123 no 100.0 99.9 6.628 6.637 0.008 8 3 no 0.099 0 0
1 105 GLN QG 98 no 25.0 26.7 0.047 0.178 0.130 11 4 yes 1.001 1 5
1 107 TYR QB 44 no 100.0 97.6 0.202 0.207 0.005 15 4 no 0.077 0 0
1 108 TYR QB 113 yes 100.0 99.6 0.423 0.424 0.002 9 1 no 0.072 0 0
1 109 ASP QB 132 no 75.0 67.6 1.685 2.493 0.808 6 0 yes 1.514 4 17
1 111 ARG QB 26 yes 100.0 85.8 1.804 2.103 0.299 18 1 no 0.107 0 0
1 112 ARG QB 94 yes 100.0 99.6 2.104 2.113 0.009 11 2 no 0.091 0 0
1 112 ARG QG 87 no 95.0 87.3 2.077 2.377 0.301 12 2 yes 1.252 2 3
1 113 SER QB 137 no 75.0 73.5 0.642 0.873 0.231 5 0 yes 1.269 2 4
stop_
save_
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