NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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449154 |
2ofq   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ofq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 156
_Stereo_assign_list.Swap_count 30
_Stereo_assign_list.Swap_percentage 19.2
_Stereo_assign_list.Deassign_count 23
_Stereo_assign_list.Deassign_percentage 14.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 32.669
_Stereo_assign_list.Total_e_high_states 174.806
_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 GLY QA 145 yes 80.0 73.7 0.100 0.136 0.036 3 0 no 0.551 0 2
1 4 LYS QB 100 no 25.0 100.0 0.022 0.022 0.000 8 0 no 0.000 0 0
1 4 LYS QG 117 no 35.0 74.2 0.057 0.076 0.020 6 0 no 0.370 0 0
1 5 ASN QB 115 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 5 ASN QD 132 no 95.0 99.6 0.091 0.091 0.000 5 4 no 0.884 0 3
1 6 TYR QB 85 no 100.0 0.0 0.000 0.001 0.001 9 0 no 0.073 0 0
1 7 GLN QB 56 no 85.0 42.7 0.274 0.642 0.368 13 6 no 0.056 0 0
1 7 GLN QE 142 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 7 GLN QG 39 no 90.0 88.8 0.819 0.923 0.103 16 9 no 0.762 0 4
1 8 TYR QB 23 no 100.0 99.9 0.269 0.270 0.000 20 10 no 0.068 0 0
1 9 VAL QG 28 no 100.0 100.0 6.989 6.990 0.000 18 7 no 0.039 0 0
1 10 MET QB 112 no 100.0 100.0 0.000 0.000 0.000 7 3 no 0.037 0 0
1 10 MET QG 129 no 5.0 13.7 0.000 0.000 0.000 5 3 no 0.064 0 0
1 11 SER QB 32 no 95.0 92.4 0.307 0.333 0.025 17 2 no 0.580 0 1
1 12 GLU QB 22 yes 100.0 93.2 1.736 1.862 0.126 21 12 yes 1.208 1 3
1 13 GLN QB 114 yes 100.0 99.8 0.159 0.159 0.000 7 4 no 0.069 0 0
1 13 GLN QE 107 no 40.0 55.6 0.279 0.501 0.223 8 6 no 0.909 0 4
1 13 GLN QG 80 no 75.0 48.5 0.247 0.509 0.262 10 6 no 0.364 0 0
1 14 PRO QD 75 no 90.0 72.3 0.642 0.889 0.246 10 3 yes 1.025 2 5
1 14 PRO QG 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLU QG 103 no 90.0 98.6 0.099 0.100 0.001 8 2 no 0.636 0 4
1 16 MET QB 120 no 55.0 8.3 0.026 0.316 0.289 6 2 yes 0.798 0 12
1 16 MET QG 63 no 25.0 10.2 0.033 0.328 0.295 12 6 no 0.959 0 8
1 17 ARG QG 150 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.073 0 0
1 18 SER QB 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ILE QG 90 no 35.0 13.8 0.099 0.722 0.623 9 3 no 0.637 0 1
1 20 GLN QB 64 no 100.0 98.5 0.011 0.011 0.000 12 7 no 0.192 0 0
1 20 GLN QE 78 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.034 0 0
1 20 GLN QG 55 no 60.0 73.0 0.121 0.165 0.045 13 6 no 0.742 0 6
1 21 PRO QB 62 no 90.0 46.0 0.145 0.315 0.170 12 6 no 0.053 0 0
1 21 PRO QD 20 no 25.0 18.4 0.062 0.335 0.274 22 14 no 0.192 0 0
1 21 PRO QG 81 yes 100.0 99.9 1.024 1.025 0.001 10 7 no 0.054 0 0
1 22 VAL QG 16 no 100.0 100.0 6.286 6.286 0.000 27 8 no 0.026 0 0
1 24 VAL QG 5 no 90.0 94.9 12.985 13.685 0.699 43 18 yes 1.331 7 12
1 25 TRP QB 99 no 85.0 98.6 0.240 0.243 0.003 8 0 no 0.100 0 0
1 26 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.035 0 0
1 27 ASN QB 124 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 ASN QD 131 yes 100.0 99.7 0.490 0.491 0.002 5 4 no 0.117 0 0
1 28 TYR QB 116 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 ARG QB 155 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 ARG QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PHE QB 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 32 ARG QB 109 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 32 ARG QG 87 no 100.0 98.9 0.028 0.028 0.000 9 1 no 0.432 0 0
1 33 PHE QB 48 no 100.0 0.0 0.000 0.072 0.072 14 4 no 0.013 0 0
1 34 GLU QB 156 yes 100.0 99.9 0.409 0.409 0.001 1 1 no 0.101 0 0
1 34 GLU QG 27 yes 100.0 70.9 1.764 2.489 0.725 18 2 no 0.268 0 0
1 35 PHE QB 38 no 100.0 100.0 1.057 1.057 0.000 16 8 no 0.000 0 0
1 36 PRO QB 74 no 100.0 60.2 3.597 5.979 2.382 10 3 no 0.027 0 0
1 36 PRO QG 69 no 100.0 100.0 0.174 0.174 0.000 11 4 no 0.001 0 0
1 38 ASN QB 94 no 65.0 99.3 0.137 0.138 0.001 9 4 no 0.055 0 0
1 38 ASN QD 123 no 100.0 100.0 0.001 0.001 0.000 6 4 no 0.055 0 0
1 40 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.015 0 0
1 40 GLU QG 93 no 65.0 68.7 0.029 0.042 0.013 9 4 no 0.673 0 2
1 41 LEU QB 82 no 45.0 87.3 0.003 0.004 0.000 10 8 no 0.043 0 0
1 41 LEU QD 8 no 55.0 12.6 0.663 5.279 4.616 38 18 yes 2.294 30 47
1 42 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.000 0 0
1 42 PRO QD 15 no 100.0 99.6 3.999 4.014 0.015 29 17 no 0.091 0 0
1 42 PRO QG 26 no 100.0 100.0 2.838 2.839 0.000 18 2 no 0.052 0 0
1 43 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 43 GLN QE 128 no 95.0 98.0 0.002 0.002 0.000 5 3 no 0.186 0 0
1 44 VAL QG 1 no 100.0 98.9 13.777 13.936 0.159 48 15 yes 1.175 2 8
1 45 TYR QB 19 no 100.0 99.1 1.317 1.328 0.011 22 12 no 0.140 0 0
1 46 MET QB 18 no 100.0 99.1 0.932 0.941 0.009 22 2 no 0.153 0 0
1 46 MET QG 60 yes 90.0 67.2 3.672 5.467 1.795 12 2 no 0.993 0 6
1 47 ILE QG 51 yes 100.0 99.1 1.030 1.039 0.009 14 7 no 0.116 0 0
1 48 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 50 SER QB 154 yes 80.0 81.4 0.277 0.341 0.063 1 0 no 0.863 0 2
1 51 GLY QA 126 yes 100.0 100.0 0.194 0.194 0.000 5 0 no 0.000 0 0
1 52 LYS QB 144 no 50.0 23.2 0.007 0.031 0.024 3 0 no 0.348 0 0
1 52 LYS QG 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLU QB 42 no 100.0 74.5 0.030 0.040 0.010 15 6 no 0.140 0 0
1 53 GLU QG 24 no 100.0 94.8 0.690 0.727 0.037 19 7 no 0.182 0 0
1 55 LEU QB 29 no 100.0 0.0 0.000 0.030 0.030 18 8 no 0.196 0 0
1 55 LEU QD 11 no 60.0 38.3 1.079 2.817 1.738 33 17 yes 2.664 13 13
1 56 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 56 PRO QD 17 yes 100.0 98.4 0.978 0.995 0.016 27 14 no 0.159 0 0
1 57 ASN QB 134 yes 85.0 26.1 0.156 0.597 0.441 5 5 no 0.671 0 2
1 57 ASN QD 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 SER QB 47 yes 75.0 82.5 0.177 0.215 0.038 14 4 no 0.587 0 1
1 59 HIS QB 57 yes 75.0 41.2 1.025 2.490 1.465 13 7 yes 1.814 1 2
1 60 VAL QG 73 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 61 VAL QG 10 yes 100.0 71.9 2.526 3.514 0.988 34 15 no 0.931 0 1
1 62 GLY QA 110 no 95.0 64.6 0.003 0.005 0.002 7 2 no 0.172 0 0
1 64 ASN QB 71 no 85.0 52.5 0.332 0.632 0.300 11 6 no 0.000 0 0
1 64 ASN QD 130 no 100.0 100.0 0.002 0.002 0.000 5 4 no 0.184 0 0
1 65 ARG QG 143 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 66 ASN QB 31 yes 85.0 48.9 0.384 0.784 0.400 18 11 yes 1.747 3 3
1 66 ASN QD 141 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 67 ILE QG 61 yes 95.0 91.7 6.096 6.649 0.552 12 4 no 0.931 0 2
1 68 ILE QG 118 no 75.0 100.0 0.082 0.082 0.000 6 1 no 0.000 0 0
1 69 GLU QB 133 yes 100.0 99.8 0.677 0.679 0.001 5 5 no 0.000 0 0
1 69 GLU QG 79 yes 95.0 77.9 0.819 1.051 0.232 10 5 no 0.916 0 1
1 70 VAL QG 4 yes 95.0 93.4 0.746 0.799 0.053 43 12 no 0.431 0 0
1 71 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.054 0 0
1 71 GLU QG 102 no 45.0 16.3 0.157 0.965 0.808 8 1 yes 1.718 4 7
1 73 VAL QG 12 yes 100.0 100.0 8.180 8.182 0.002 32 4 no 0.073 0 0
1 75 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 75 LYS QD 101 no 80.0 80.6 0.063 0.078 0.015 8 1 no 0.287 0 0
1 75 LYS QG 88 no 70.0 65.0 1.188 1.828 0.640 9 3 no 0.580 0 1
1 76 GLU QB 152 no 75.0 99.8 0.544 0.544 0.001 2 1 no 0.126 0 0
1 76 GLU QG 14 no 100.0 0.0 0.000 1.826 1.826 29 14 yes 1.720 14 14
1 77 TRP QB 33 yes 100.0 100.0 0.526 0.526 0.000 17 6 no 0.008 0 0
1 78 ARG QB 113 no 70.0 100.0 0.154 0.154 0.000 7 4 no 0.035 0 0
1 78 ARG QD 95 yes 85.0 53.9 0.350 0.649 0.299 9 5 yes 1.537 2 5
1 79 ILE QG 70 no 100.0 99.1 0.094 0.095 0.001 11 5 yes 1.316 1 1
1 80 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.016 0 0
1 80 ARG QD 96 no 45.0 76.6 0.453 0.591 0.138 9 6 yes 1.503 4 8
1 80 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.045 0 0
1 81 LEU QB 45 no 100.0 98.1 0.246 0.251 0.005 15 8 no 0.091 0 0
1 81 LEU QD 13 yes 100.0 99.9 2.594 2.597 0.002 30 19 no 0.069 0 0
1 82 GLY QA 111 no 100.0 0.0 0.000 0.002 0.002 7 3 no 0.069 0 0
1 84 LYS QB 58 no 50.0 79.0 0.230 0.291 0.061 12 0 no 0.522 0 1
1 84 LYS QG 59 no 55.0 34.7 0.257 0.742 0.485 12 1 yes 1.992 7 8
1 85 VAL QG 6 no 100.0 93.6 8.606 9.198 0.591 43 22 no 0.161 0 0
1 86 VAL QG 9 yes 95.0 97.0 2.570 2.649 0.079 34 15 no 0.798 0 2
1 87 GLY QA 30 no 75.0 99.9 0.129 0.129 0.000 18 9 no 0.818 0 2
1 88 VAL QG 2 yes 100.0 100.0 6.623 6.626 0.003 48 21 no 0.082 0 0
1 89 ARG QB 21 no 55.0 36.8 0.057 0.154 0.097 21 8 no 0.931 0 4
1 89 ARG QD 50 no 95.0 85.4 0.786 0.920 0.134 14 6 yes 1.356 1 2
1 89 ARG QG 54 no 95.0 99.7 1.626 1.632 0.006 13 5 no 0.106 0 0
1 90 ASN QB 66 no 30.0 19.0 0.022 0.117 0.094 11 2 yes 1.526 1 1
1 90 ASN QD 146 no 70.0 10.7 0.016 0.153 0.137 3 2 yes 1.750 1 1
1 91 ASN QB 44 no 80.0 54.7 1.087 1.988 0.901 15 8 yes 1.692 8 8
1 91 ASN QD 121 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.015 0 0
1 92 ASN QB 36 no 65.0 82.1 0.063 0.077 0.014 17 11 no 0.570 0 3
1 92 ASN QD 140 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 93 PHE QB 97 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.069 0 0
1 95 PRO QB 153 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 95 PRO QD 37 no 70.0 81.5 0.611 0.751 0.139 16 2 yes 1.171 1 3
2 3 PRO QB 92 no 100.0 98.0 1.954 1.995 0.040 9 4 no 0.368 0 0
2 3 PRO QD 139 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 3 PRO QG 138 no 10.0 100.0 0.008 0.008 0.000 4 1 no 0.000 0 0
2 4 GLU QB 147 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0
2 4 GLU QG 91 no 95.0 86.4 0.013 0.015 0.002 9 4 no 0.283 0 0
2 5 PRO QB 34 yes 100.0 95.9 0.561 0.585 0.024 17 10 no 0.213 0 0
2 5 PRO QD 40 no 100.0 99.7 0.663 0.665 0.002 16 10 no 0.077 0 0
2 5 PRO QG 43 no 100.0 99.5 1.194 1.200 0.006 15 7 no 0.119 0 0
2 6 ASP QB 76 no 100.0 0.0 0.000 0.111 0.111 10 4 no 0.909 0 3
2 7 TRP QB 84 no 100.0 100.0 0.057 0.057 0.000 9 0 no 0.259 0 0
2 9 ASN QB 25 no 100.0 94.2 3.291 3.493 0.202 19 10 no 0.057 0 0
2 9 ASN QD 46 no 90.0 31.3 0.664 2.123 1.459 15 9 no 0.040 0 0
2 11 VAL QG 7 yes 80.0 54.9 3.486 6.344 2.858 38 15 yes 2.622 21 28
2 12 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
2 12 PRO QD 35 no 100.0 0.0 0.000 0.017 0.017 17 11 no 0.188 0 0
2 12 PRO QG 53 no 80.0 56.5 0.990 1.751 0.761 13 2 yes 1.581 4 9
2 13 VAL QG 3 no 100.0 99.5 5.655 5.685 0.030 46 21 no 0.208 0 0
2 14 ASN QB 68 no 75.0 42.5 0.362 0.852 0.489 11 4 yes 1.732 3 5
2 14 ASN QD 104 no 100.0 99.9 0.471 0.471 0.001 8 4 no 0.044 0 0
2 15 LYS QB 125 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 17 ILE QG 108 no 35.0 99.8 0.057 0.057 0.000 7 0 no 0.048 0 0
2 18 PRO QB 127 yes 100.0 98.5 0.107 0.109 0.002 5 3 no 0.075 0 0
2 18 PRO QD 41 no 65.0 32.0 0.043 0.133 0.091 15 3 no 0.496 0 0
2 18 PRO QG 83 no 55.0 34.3 0.000 0.001 0.001 9 0 no 0.076 0 0
2 19 VAL QG 65 no 80.0 5.5 0.002 0.044 0.041 11 2 no 0.729 0 1
2 20 ASP QB 119 no 85.0 8.2 0.003 0.039 0.036 6 2 no 0.729 0 1
stop_
save_
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