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 |
|
|
493942 |
2l6o   |
17320 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l6o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 142
_Stereo_assign_list.Swap_count 38
_Stereo_assign_list.Swap_percentage 26.8
_Stereo_assign_list.Deassign_count 37
_Stereo_assign_list.Deassign_percentage 26.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 98.767
_Stereo_assign_list.Total_e_high_states 369.178
_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 MET QB 141 no 60.0 32.6 0.260 0.796 0.536 1 0 yes 1.346 10 12
1 1 MET QG 140 no 55.0 17.5 0.034 0.195 0.161 1 0 no 0.635 0 9
1 5 GLN QB 107 no 70.0 57.1 0.137 0.240 0.103 5 0 yes 0.696 0 12
1 5 GLN QE 133 no 80.0 99.8 1.079 1.081 0.002 2 0 no 0.100 0 0
1 7 PRO QB 112 no 95.0 100.0 0.928 0.928 0.000 5 3 no 0.057 0 0
1 7 PRO QD 31 no 55.0 31.1 0.127 0.407 0.280 13 4 no 0.000 0 0
1 8 HIS QB 87 yes 95.0 91.7 0.838 0.915 0.076 8 6 no 0.524 0 1
1 9 PRO QD 106 no 100.0 100.0 0.827 0.827 0.000 5 0 no 0.000 0 0
1 9 PRO QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLN QB 81 no 70.0 95.3 0.060 0.062 0.003 8 1 no 0.143 0 0
1 10 GLN QE 126 no 100.0 100.0 0.031 0.031 0.000 3 1 no 0.642 0 1
1 11 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.275 0 0
1 11 LEU QD 5 yes 100.0 100.0 9.498 9.501 0.002 34 15 no 0.121 0 0
1 12 ILE QG 129 no 10.0 54.6 0.017 0.031 0.014 3 2 no 0.373 0 0
1 13 TRP QB 54 yes 100.0 99.7 2.039 2.045 0.006 10 0 no 0.086 0 0
1 14 PRO QB 29 no 100.0 96.7 0.673 0.695 0.023 13 2 no 0.114 0 0
1 14 PRO QD 131 no 15.0 98.9 0.028 0.029 0.000 2 0 no 0.078 0 0
1 14 PRO QG 37 no 90.0 74.2 1.273 1.716 0.443 12 4 yes 1.094 1 2
1 16 LEU QB 72 no 100.0 100.0 1.673 1.673 0.000 9 2 no 0.000 0 0
1 16 LEU QD 85 no 95.0 89.9 5.265 5.858 0.593 8 4 yes 2.096 3 5
1 17 LEU QB 34 yes 100.0 45.1 2.489 5.522 3.033 13 9 no 0.058 0 0
1 17 LEU QD 4 no 95.0 81.4 14.428 17.720 3.292 34 15 no 0.995 0 1
1 18 LYS QB 84 yes 100.0 99.7 1.837 1.842 0.005 8 3 no 0.089 0 0
1 18 LYS QD 109 yes 100.0 99.8 0.239 0.240 0.001 5 1 no 0.074 0 0
1 18 LYS QE 101 yes 75.0 57.0 1.337 2.346 1.008 6 2 yes 1.565 10 10
1 19 GLN QB 65 yes 100.0 96.0 1.893 1.972 0.078 10 6 no 0.995 0 2
1 19 GLN QE 51 no 35.0 15.6 0.075 0.482 0.406 11 7 yes 1.431 5 7
1 19 GLN QG 62 no 100.0 99.7 0.995 0.998 0.003 10 3 no 0.086 0 0
1 20 GLN QE 125 yes 95.0 99.8 0.264 0.265 0.001 3 1 no 0.067 0 0
1 21 GLY QA 139 no 60.0 89.6 0.143 0.160 0.017 1 0 no 0.533 0 1
1 22 CYS QB 61 no 85.0 1.5 0.022 1.439 1.417 10 3 no 0.714 0 1
1 23 ASN QB 69 no 95.0 83.3 0.968 1.162 0.194 9 1 no 0.755 0 2
1 23 ASN QD 90 yes 95.0 78.8 0.176 0.223 0.047 7 1 no 0.818 0 1
1 24 GLU QB 120 yes 100.0 100.0 0.332 0.332 0.000 4 0 no 0.000 0 0
1 25 LEU QB 64 yes 100.0 99.1 1.676 1.691 0.015 10 5 no 0.072 0 0
1 25 LEU QD 24 no 60.0 27.5 0.835 3.036 2.201 14 4 yes 1.663 17 34
1 26 LEU QB 49 yes 100.0 98.4 0.271 0.275 0.004 11 5 no 0.095 0 0
1 26 LEU QD 32 yes 75.0 93.8 1.100 1.173 0.073 13 5 no 0.532 0 2
1 27 PRO QB 95 no 100.0 73.5 2.943 4.004 1.060 7 3 no 0.064 0 0
1 27 PRO QD 67 no 100.0 72.5 2.661 3.671 1.010 10 7 yes 1.966 1 3
1 27 PRO QG 94 no 95.0 96.1 0.564 0.587 0.023 7 3 no 0.401 0 0
1 28 LEU QB 16 yes 80.0 26.8 0.531 1.982 1.451 19 5 yes 1.307 13 30
1 28 LEU QD 3 no 55.0 14.2 2.147 15.101 12.954 34 11 yes 2.557 60 115
1 29 ARG QG 97 no 75.0 88.4 0.404 0.457 0.053 6 0 no 0.808 0 2
1 31 ASN QB 71 yes 85.0 81.3 0.458 0.563 0.105 9 2 yes 1.007 1 2
1 31 ASN QD 83 no 100.0 99.8 0.260 0.260 0.001 8 3 no 0.064 0 0
1 33 ASP QB 30 no 45.0 3.5 0.059 1.701 1.642 13 4 no 0.171 0 0
1 34 TRP QB 21 yes 100.0 99.3 4.111 4.142 0.031 15 6 no 0.088 0 0
1 35 GLN QE 128 no 75.0 100.0 0.018 0.018 0.000 3 2 no 0.000 0 0
1 35 GLN QG 36 yes 100.0 99.2 0.582 0.587 0.005 12 2 no 0.085 0 0
1 36 ARG QD 89 no 75.0 32.7 0.151 0.462 0.311 7 1 yes 1.401 2 7
1 36 ARG QG 80 no 65.0 20.5 0.061 0.299 0.237 8 1 yes 1.297 2 6
1 38 CYS QB 96 no 85.0 71.1 0.059 0.083 0.024 6 0 no 0.460 0 0
1 40 ASP QB 68 no 85.0 56.2 0.079 0.140 0.061 9 0 no 0.511 0 3
1 43 HIS QB 119 no 50.0 81.3 0.256 0.315 0.059 4 0 no 0.665 0 2
1 44 LEU QB 86 no 50.0 62.9 2.011 3.195 1.185 8 5 yes 1.321 12 24
1 44 LEU QD 50 no 70.0 45.4 0.662 1.458 0.796 11 6 yes 2.659 2 6
1 45 LEU QB 93 no 100.0 54.6 2.108 3.864 1.756 7 2 no 0.090 0 0
1 45 LEU QD 20 yes 100.0 99.9 17.738 17.751 0.013 16 7 no 0.128 0 0
1 46 GLN QE 27 no 85.0 18.9 0.492 2.599 2.106 14 7 yes 1.833 15 20
1 46 GLN QG 43 no 55.0 26.4 0.127 0.480 0.353 11 3 yes 1.241 4 6
1 48 GLY QA 48 no 100.0 80.5 2.318 2.879 0.562 11 4 no 0.093 0 0
1 49 ASP QB 13 no 100.0 23.1 2.346 10.173 7.826 21 9 no 0.107 0 0
1 50 LYS QB 42 no 100.0 98.3 3.395 3.453 0.058 11 3 no 0.498 0 0
1 50 LYS QE 113 no 40.0 31.4 0.140 0.444 0.305 5 4 no 0.729 0 4
1 50 LYS QG 41 no 85.0 96.9 0.160 0.165 0.005 11 3 no 0.272 0 0
1 51 LEU QB 14 no 100.0 99.8 2.759 2.764 0.006 20 9 no 0.083 0 0
1 51 LEU QD 1 no 60.0 18.4 2.253 12.249 9.996 44 18 yes 2.711 84 151
1 52 VAL QG 17 yes 100.0 99.8 6.664 6.674 0.010 18 2 no 0.107 0 0
1 53 ASP QB 15 no 100.0 99.5 1.130 1.136 0.005 19 4 no 0.083 0 0
1 54 SER QB 60 no 70.0 66.7 0.275 0.412 0.137 10 3 no 0.844 0 1
1 55 ASN QB 63 no 95.0 84.9 0.252 0.297 0.045 10 4 no 0.319 0 0
1 55 ASN QD 25 no 100.0 96.5 0.088 0.092 0.003 14 5 no 0.373 0 0
1 56 PHE QB 52 no 60.0 9.1 0.011 0.124 0.113 11 8 no 0.814 0 5
1 57 HIS QB 57 yes 100.0 99.9 0.804 0.805 0.001 10 1 no 0.084 0 0
1 58 CYS QB 77 no 100.0 99.6 1.905 1.913 0.008 9 3 no 0.272 0 0
1 59 PHE QB 26 no 100.0 47.9 0.593 1.237 0.644 14 6 no 0.081 0 0
1 60 VAL QG 11 no 80.0 88.7 10.015 11.294 1.280 23 7 yes 1.689 7 24
1 61 LEU QB 12 no 90.0 92.7 2.137 2.305 0.168 21 6 no 0.836 0 6
1 61 LEU QD 2 no 70.0 43.7 9.676 22.151 12.475 40 10 yes 2.655 149 245
1 62 GLU QB 53 no 100.0 99.9 1.695 1.697 0.002 10 0 no 0.081 0 0
1 62 GLU QG 40 no 50.0 53.9 0.788 1.462 0.674 11 3 yes 1.743 10 15
1 64 ASP QB 124 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.049 0 0
1 66 HIS QB 118 no 100.0 99.0 0.205 0.208 0.002 4 0 no 0.070 0 0
1 67 TRP QB 102 no 60.0 2.7 0.055 2.034 1.979 6 3 no 0.526 0 5
1 68 HIS QB 76 no 45.0 54.5 0.498 0.914 0.416 9 3 yes 1.600 1 4
1 69 PRO QB 123 no 85.0 78.5 0.039 0.050 0.011 3 0 no 0.384 0 0
1 69 PRO QD 138 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.055 0 0
1 69 PRO QG 122 yes 100.0 99.6 0.128 0.129 0.001 3 0 no 0.067 0 0
1 72 PRO QB 82 no 100.0 95.9 2.818 2.940 0.122 8 2 no 0.814 0 5
1 72 PRO QD 137 no 90.0 65.7 0.001 0.001 0.000 1 0 no 0.069 0 0
1 72 PRO QG 136 no 100.0 100.0 0.070 0.070 0.000 1 0 no 0.000 0 0
1 73 LEU QB 22 yes 100.0 85.3 1.000 1.173 0.173 15 10 no 0.080 0 0
1 73 LEU QD 10 no 60.0 65.5 3.872 5.916 2.043 24 13 yes 2.514 27 66
1 74 PRO QB 105 yes 100.0 96.3 0.138 0.144 0.005 5 0 no 0.086 0 0
1 74 PRO QD 38 yes 100.0 32.4 0.931 2.877 1.946 12 6 no 0.068 0 0
1 74 PRO QG 127 yes 100.0 100.0 0.131 0.131 0.000 3 2 no 0.000 0 0
1 75 PRO QB 130 no 100.0 99.3 0.348 0.350 0.002 2 0 no 0.082 0 0
1 75 PRO QG 142 yes 100.0 100.0 2.358 2.359 0.001 1 1 no 0.078 0 0
1 76 GLU QB 100 no 70.0 55.4 0.107 0.193 0.086 6 2 no 0.561 0 4
1 76 GLU QG 75 no 70.0 62.4 3.924 6.291 2.367 9 3 no 0.122 0 0
1 77 GLY QA 28 yes 100.0 97.6 1.585 1.624 0.039 14 8 no 0.405 0 0
1 78 LEU QB 35 yes 100.0 99.8 0.399 0.400 0.001 12 2 no 0.074 0 0
1 78 LEU QD 23 no 100.0 99.7 3.698 3.708 0.010 14 2 no 0.115 0 0
1 79 ASN QB 99 no 70.0 64.9 0.080 0.123 0.043 6 2 no 0.074 0 0
1 79 ASN QD 47 no 30.0 25.1 0.247 0.981 0.735 11 4 yes 1.774 6 9
1 80 ASP QB 111 no 55.0 21.4 0.186 0.871 0.684 5 3 no 0.897 0 11
1 81 LEU QB 74 yes 100.0 99.5 0.893 0.898 0.005 9 3 no 0.084 0 0
1 81 LEU QD 46 no 70.0 38.4 1.319 3.435 2.116 11 4 yes 2.098 16 18
1 82 ILE QG 56 no 100.0 95.6 1.203 1.258 0.055 10 1 no 0.079 0 0
1 83 ARG QB 92 no 100.0 94.2 1.206 1.280 0.074 7 2 no 0.659 0 3
1 83 ARG QD 121 no 55.0 4.1 0.011 0.274 0.262 4 2 yes 1.023 2 8
1 83 ARG QG 104 no 70.0 80.7 0.157 0.195 0.038 5 0 no 0.963 0 4
1 85 HIS QB 18 yes 100.0 70.6 2.042 2.894 0.852 18 4 yes 1.247 5 20
1 86 CYS QB 55 yes 100.0 99.5 0.950 0.954 0.005 10 1 no 0.085 0 0
1 89 LEU QD 19 yes 95.0 97.2 7.416 7.630 0.214 17 1 yes 1.361 2 3
1 90 GLY QA 117 no 100.0 100.0 0.127 0.127 0.000 4 0 no 0.012 0 0
1 91 HIS QB 33 no 95.0 88.7 1.531 1.726 0.196 13 6 no 0.598 0 1
1 93 CYS QB 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 96 LYS QB 116 no 60.0 69.6 0.311 0.447 0.136 4 0 yes 1.339 5 7
1 96 LYS QG 98 no 60.0 59.9 1.302 2.174 0.871 6 1 yes 1.850 12 18
1 97 MET QB 115 no 80.0 57.7 0.005 0.008 0.003 4 0 no 0.144 0 0
1 98 HIS QB 110 no 15.0 48.1 0.001 0.002 0.001 5 2 no 0.000 0 0
1 99 LEU QB 45 no 100.0 99.9 2.131 2.133 0.001 11 4 no 0.087 0 0
1 99 LEU QD 8 yes 95.0 92.9 11.282 12.143 0.861 24 7 yes 2.323 6 8
1 100 HIS QB 91 no 90.0 75.9 2.952 3.891 0.940 7 2 yes 2.590 5 8
1 101 SER QB 59 yes 75.0 32.0 0.124 0.387 0.264 10 2 yes 1.529 1 4
1 102 VAL QG 6 no 100.0 100.0 50.927 50.950 0.023 32 8 no 0.119 0 0
1 103 MET QB 103 yes 90.0 96.4 0.163 0.169 0.006 5 0 no 0.197 0 0
1 103 MET QG 79 no 85.0 97.8 0.084 0.086 0.002 8 0 no 0.079 0 0
1 104 ASP QB 44 no 100.0 92.6 1.008 1.089 0.080 11 4 no 0.093 0 0
1 106 ILE QG 70 yes 100.0 98.0 0.450 0.459 0.009 9 2 no 0.080 0 0
1 107 ASP QB 88 no 100.0 94.9 0.161 0.170 0.009 7 0 no 0.090 0 0
1 108 PHE QB 58 no 100.0 94.3 1.315 1.395 0.080 10 2 no 0.079 0 0
1 109 LEU QB 39 yes 100.0 99.9 2.250 2.253 0.003 11 3 no 0.090 0 0
1 109 LEU QD 7 no 45.0 44.8 3.825 8.533 4.708 26 11 yes 2.770 34 89
1 110 ASN QD 78 no 15.0 67.6 0.160 0.237 0.077 8 0 yes 1.326 2 4
1 112 LEU QB 73 no 90.0 73.8 0.246 0.334 0.087 9 3 no 0.788 0 3
1 112 LEU QD 9 no 90.0 84.7 9.431 11.139 1.708 24 8 yes 1.827 9 10
1 113 GLU QB 108 no 35.0 1.5 0.007 0.434 0.427 5 1 yes 1.662 3 5
1 113 GLU QG 114 no 55.0 98.6 0.597 0.606 0.009 4 0 no 0.344 0 0
1 114 GLY QA 134 no 80.0 39.4 0.250 0.635 0.384 2 1 no 0.507 0 1
stop_
save_
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