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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626574 |
5yj5   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5yj5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 134
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.897
_Stereo_assign_list.Total_e_high_states 81.293
_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 125 no 90.0 99.4 0.081 0.081 0.001 6 4 no 0.081 0 0
1 1 MET QG 117 no 95.0 96.8 0.101 0.104 0.003 7 4 no 0.161 0 0
1 2 GLN QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 HIS QB 124 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 GLN QB 111 no 75.0 39.3 0.009 0.024 0.014 8 0 no 0.213 0 0
1 10 TRP QB 123 no 15.0 34.4 0.001 0.003 0.002 6 0 no 0.166 0 0
1 11 ASN QB 122 no 70.0 99.9 0.176 0.176 0.000 6 0 no 0.047 0 0
1 13 PRO QB 96 no 100.0 100.0 0.560 0.560 0.000 10 4 no 0.021 0 0
1 13 PRO QD 113 no 100.0 99.8 0.782 0.784 0.001 8 4 no 0.077 0 0
1 16 PRO QB 76 no 100.0 99.9 0.459 0.460 0.000 13 8 no 0.053 0 0
1 16 PRO QD 66 no 100.0 100.0 0.402 0.402 0.000 14 8 no 0.000 0 0
1 16 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 17 LYS QB 52 no 85.0 54.7 0.007 0.013 0.006 14 0 no 0.204 0 0
1 19 ASN QB 121 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 MET QB 95 no 25.0 99.2 0.029 0.030 0.000 10 4 no 0.069 0 0
1 20 MET QG 103 no 100.0 50.0 0.000 0.000 0.000 9 4 no 0.002 0 0
1 22 HIS QB 110 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 23 MET QB 71 no 70.0 98.4 0.050 0.050 0.001 13 3 no 0.069 0 0
1 23 MET QG 89 no 35.0 99.9 0.067 0.067 0.000 11 3 no 0.013 0 0
1 32 VAL QG 109 no 40.0 94.0 0.080 0.085 0.005 8 0 no 0.210 0 0
1 33 VAL QG 51 no 65.0 96.0 1.459 1.519 0.061 14 0 no 0.287 0 0
1 36 LEU QB 62 no 100.0 3.6 0.001 0.025 0.024 14 4 no 0.173 0 0
1 36 LEU QD 61 no 100.0 100.0 2.690 2.690 0.000 14 4 no 0.000 0 0
1 37 GLY QA 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 GLY QA 108 no 90.0 97.6 0.127 0.130 0.003 8 0 no 0.168 0 0
1 39 TYR QB 68 no 100.0 100.0 0.743 0.743 0.000 13 0 no 0.039 0 0
1 40 MET QB 8 no 95.0 92.5 0.037 0.040 0.003 20 0 no 0.080 0 0
1 41 LEU QB 10 no 25.0 100.0 0.000 0.000 0.000 20 5 no 0.000 0 0
1 41 LEU QD 11 no 80.0 81.7 0.047 0.058 0.011 20 6 no 0.154 0 0
1 42 GLY QA 114 no 90.0 100.0 0.031 0.031 0.000 7 1 no 0.000 0 0
1 45 MET QG 79 no 40.0 96.2 0.009 0.009 0.000 12 0 no 0.079 0 0
1 46 SER QB 86 no 100.0 100.0 0.443 0.444 0.000 11 0 no 0.048 0 0
1 47 ARG QD 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 PRO QB 128 no 90.0 98.9 0.093 0.095 0.001 4 0 no 0.106 0 0
1 49 ILE QG 21 no 100.0 99.8 0.200 0.200 0.000 17 0 no 0.097 0 0
1 50 ILE QG 70 no 100.0 100.0 4.096 4.096 0.000 13 1 no 0.000 0 0
1 51 HIS QB 20 no 100.0 99.9 1.352 1.354 0.002 17 0 no 0.075 0 0
1 52 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0
1 53 GLY QA 101 no 5.0 100.0 0.001 0.001 0.000 9 1 no 0.001 0 0
1 54 SER QB 54 no 45.0 100.0 0.033 0.033 0.000 14 1 no 0.012 0 0
1 56 TYR QB 12 no 100.0 97.3 0.082 0.084 0.002 19 0 no 0.294 0 0
1 57 GLU QB 84 no 100.0 1.8 0.000 0.001 0.001 12 4 no 0.052 0 0
1 57 GLU QG 60 no 5.0 30.2 0.000 0.000 0.000 14 4 no 0.040 0 0
1 58 ASP QB 90 no 30.0 35.0 0.000 0.001 0.000 10 0 no 0.052 0 0
1 59 ARG QD 59 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.020 0 0
1 59 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.030 0 0
1 60 TYR QB 33 no 100.0 100.0 0.854 0.854 0.000 16 1 no 0.000 0 0
1 61 TYR QB 13 no 100.0 100.0 0.025 0.025 0.000 19 2 no 0.000 0 0
1 62 ARG QB 43 no 100.0 100.0 0.259 0.259 0.000 16 9 no 0.000 0 0
1 62 ARG QD 18 no 100.0 93.6 0.000 0.000 0.000 18 8 no 0.070 0 0
1 62 ARG QG 30 no 100.0 99.8 0.120 0.121 0.000 17 8 no 0.070 0 0
1 63 GLU QG 107 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.150 0 0
1 64 ASN QD 120 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.057 0 0
1 65 MET QB 57 no 95.0 99.9 0.083 0.083 0.000 14 4 no 0.020 0 0
1 65 MET QG 75 no 100.0 100.0 0.000 0.000 0.000 13 4 no 0.009 0 0
1 66 HIS QB 98 no 100.0 96.2 0.443 0.461 0.017 9 0 no 0.120 0 0
1 67 ARG QB 29 no 100.0 99.8 2.079 2.084 0.005 17 8 no 0.084 0 0
1 67 ARG QD 65 no 75.0 99.9 0.115 0.116 0.000 14 8 no 0.032 0 0
1 67 ARG QG 49 no 100.0 100.0 0.000 0.000 0.000 15 8 no 0.024 0 0
1 69 PRO QB 116 no 100.0 100.0 0.062 0.062 0.000 7 4 no 0.261 0 0
1 69 PRO QG 115 no 100.0 100.0 0.380 0.380 0.000 7 4 no 0.000 0 0
1 70 ASN QB 37 no 100.0 99.9 0.840 0.841 0.001 16 3 no 0.035 0 0
1 70 ASN QD 102 no 95.0 89.9 0.001 0.001 0.000 9 3 no 0.116 0 0
1 71 GLN QB 3 no 100.0 100.0 2.190 2.190 0.000 25 10 no 0.000 0 0
1 71 GLN QE 64 no 100.0 99.8 1.330 1.332 0.002 14 7 no 0.120 0 0
1 71 GLN QG 15 no 95.0 99.9 4.668 4.673 0.006 19 7 no 0.091 0 0
1 72 VAL QG 36 no 100.0 100.0 0.273 0.273 0.000 16 2 no 0.000 0 0
1 74 TYR QB 106 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 76 PRO QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 SER QB 126 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 82 ASN QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 GLN QE 133 no 30.0 99.0 0.003 0.003 0.000 4 2 no 0.025 0 0
1 83 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.017 0 0
1 84 ASN QB 56 no 100.0 100.0 0.336 0.336 0.000 14 4 no 0.000 0 0
1 84 ASN QD 94 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.090 0 0
1 85 ASN QB 93 no 100.0 98.0 0.356 0.363 0.007 10 4 no 0.115 0 0
1 85 ASN QD 132 no 100.0 99.8 1.543 1.546 0.003 4 2 no 0.115 0 0
1 87 VAL QG 5 no 100.0 98.6 2.217 2.248 0.031 22 7 no 0.173 0 0
1 88 HIS QB 23 no 100.0 98.1 0.312 0.318 0.006 17 4 no 0.100 0 0
1 89 ASP QB 119 no 35.0 100.0 0.244 0.244 0.000 6 0 no 0.035 0 0
1 90 CYS QB 88 no 100.0 99.8 1.412 1.415 0.003 11 1 no 0.110 0 0
1 91 VAL QG 1 no 100.0 99.9 6.361 6.365 0.004 31 5 no 0.112 0 0
1 92 ASN QB 50 no 100.0 99.3 0.508 0.512 0.004 14 0 no 0.073 0 0
1 93 ILE QG 78 no 100.0 100.0 0.053 0.053 0.000 12 0 no 0.000 0 0
1 95 ILE QG 17 no 100.0 97.8 0.539 0.551 0.012 18 1 no 0.147 0 0
1 96 LYS QB 22 no 35.0 99.8 0.545 0.546 0.001 17 4 no 0.059 0 0
1 96 LYS QG 74 no 100.0 100.0 0.229 0.229 0.000 13 4 no 0.000 0 0
1 97 GLN QB 73 no 35.0 64.9 0.014 0.022 0.008 13 4 no 0.220 0 0
1 97 GLN QG 83 no 100.0 96.9 0.242 0.249 0.008 12 4 no 0.220 0 0
1 98 HIS QB 53 no 45.0 100.0 0.026 0.026 0.000 14 1 no 0.000 0 0
1 100 VAL QG 7 no 100.0 97.9 4.127 4.216 0.089 20 0 no 0.317 0 0
1 105 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 106 GLY QA 100 no 95.0 99.1 0.232 0.234 0.002 9 1 no 0.054 0 0
1 107 GLU QG 87 no 10.0 98.0 0.001 0.001 0.000 11 1 no 0.013 0 0
1 108 ASN QB 77 no 80.0 63.5 0.000 0.000 0.000 12 0 no 0.032 0 0
1 109 PHE QB 32 no 100.0 99.9 0.950 0.951 0.001 16 1 no 0.064 0 0
1 111 GLU QB 40 no 100.0 100.0 1.303 1.303 0.000 16 4 no 0.000 0 0
1 111 GLU QG 48 no 100.0 99.7 4.378 4.390 0.011 15 6 no 0.088 0 0
1 113 ASP QB 69 no 100.0 97.2 0.182 0.187 0.005 13 1 no 0.125 0 0
1 114 VAL QG 9 no 100.0 99.9 6.850 6.854 0.004 20 2 no 0.076 0 0
1 115 LYS QB 47 no 100.0 97.1 1.538 1.584 0.046 15 4 no 0.273 0 0
1 115 LYS QG 24 no 90.0 40.5 0.028 0.070 0.042 17 7 no 0.273 0 0
1 116 MET QB 39 no 100.0 100.0 0.080 0.080 0.000 16 4 no 0.295 0 0
1 116 MET QG 46 no 95.0 88.9 0.767 0.863 0.095 15 4 no 0.295 0 0
1 117 MET QB 4 no 100.0 100.0 0.182 0.182 0.000 24 5 no 0.027 0 0
1 117 MET QG 82 no 30.0 100.0 0.087 0.087 0.000 12 4 no 0.000 0 0
1 118 GLU QB 63 no 100.0 100.0 0.060 0.060 0.000 14 5 no 0.257 0 0
1 118 GLU QG 41 no 100.0 100.0 0.589 0.589 0.000 16 5 no 0.047 0 0
1 119 ARG QB 16 no 100.0 99.3 1.983 1.997 0.014 19 8 no 0.117 0 0
1 119 ARG QD 42 no 100.0 97.6 0.368 0.377 0.009 16 8 no 0.112 0 0
1 119 ARG QG 28 no 100.0 98.8 0.009 0.009 0.000 17 8 no 0.139 0 0
1 120 VAL QG 35 no 100.0 100.0 0.690 0.690 0.000 16 2 no 0.000 0 0
1 121 VAL QG 2 no 100.0 100.0 0.308 0.308 0.000 27 4 no 0.000 0 0
1 122 GLU QB 99 no 100.0 100.0 0.000 0.000 0.000 9 1 no 0.077 0 0
1 123 GLN QB 112 no 100.0 100.0 0.027 0.027 0.000 8 1 no 0.000 0 0
1 124 MET QB 14 no 100.0 87.7 0.682 0.777 0.095 19 6 no 0.223 0 0
1 124 MET QG 81 no 100.0 99.7 0.870 0.873 0.002 12 4 no 0.057 0 0
1 125 CYS QB 92 no 100.0 0.0 0.000 0.011 0.011 10 4 no 0.223 0 0
1 126 ILE QG 34 no 100.0 100.0 0.350 0.350 0.000 16 2 no 0.021 0 0
1 128 GLN QE 105 no 100.0 98.6 0.760 0.771 0.011 8 0 no 0.153 0 0
1 129 TYR QB 55 no 100.0 100.0 0.793 0.793 0.000 14 2 no 0.040 0 0
1 130 GLU QB 72 no 100.0 0.0 0.000 0.057 0.057 13 4 no 0.275 0 0
1 130 GLU QG 80 no 100.0 99.9 1.767 1.768 0.002 12 4 no 0.106 0 0
1 131 ARG QB 27 no 100.0 54.7 0.051 0.093 0.042 17 8 no 0.255 0 0
1 131 ARG QD 26 no 90.0 87.0 0.167 0.192 0.025 17 8 no 0.231 0 0
1 131 ARG QG 25 no 75.0 92.9 0.261 0.281 0.020 17 8 no 0.177 0 0
1 132 GLU QG 19 no 100.0 99.5 3.690 3.708 0.018 17 0 no 0.103 0 0
1 133 SER QB 118 no 45.0 100.0 0.012 0.012 0.000 6 0 no 0.000 0 0
1 134 GLN QG 104 no 100.0 2.8 0.000 0.001 0.001 8 0 no 0.065 0 0
1 136 TYR QB 85 no 65.0 99.8 0.054 0.054 0.000 11 0 no 0.027 0 0
1 137 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 138 GLN QB 45 no 95.0 99.4 2.537 2.553 0.016 15 2 no 0.189 0 0
1 139 ARG QB 6 no 100.0 99.1 0.549 0.554 0.005 21 6 no 0.149 0 0
1 139 ARG QG 38 no 95.0 98.6 0.204 0.207 0.003 16 4 no 0.120 0 0
stop_
save_
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