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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635161 |
5z4f   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5z4f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 142
_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 1.419
_Stereo_assign_list.Total_e_high_states 66.620
_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 4 PRO QB 98 no 100.0 69.3 0.005 0.007 0.002 6 2 no 0.090 0 0
1 4 PRO QD 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 PRO QG 122 no 100.0 100.0 0.005 0.005 0.000 4 2 no 0.000 0 0
1 5 GLU QB 140 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.102 0 0
1 5 GLU QG 121 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.168 0 0
1 6 GLU QB 120 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.120 0 0
1 6 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 ILE QG 55 no 100.0 81.9 0.395 0.482 0.087 9 0 no 0.282 0 0
1 8 PRO QB 100 no 100.0 99.6 0.369 0.371 0.001 5 0 no 0.060 0 0
1 9 ASP QB 45 no 100.0 97.6 0.540 0.554 0.013 10 0 no 0.108 0 0
1 10 VAL QG 79 no 90.0 100.0 2.685 2.685 0.000 7 0 no 0.014 0 0
1 11 ARG QB 17 no 20.0 41.3 0.001 0.001 0.001 14 0 no 0.053 0 0
1 11 ARG QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LYS QB 95 no 100.0 100.0 1.142 1.142 0.000 6 0 no 0.052 0 0
1 13 SER QB 30 no 100.0 0.0 0.000 0.005 0.005 12 2 no 0.203 0 0
1 14 VAL QG 74 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.121 0 0
1 15 VAL QG 73 no 80.0 99.8 0.263 0.263 0.001 8 0 no 0.067 0 0
1 16 VAL QG 78 no 100.0 99.7 0.086 0.086 0.000 7 0 no 0.043 0 0
1 20 VAL QG 1 no 100.0 99.8 5.308 5.316 0.008 22 6 no 0.157 0 0
1 21 GLU QB 77 no 55.0 68.1 0.050 0.073 0.023 7 0 no 0.126 0 0
1 21 GLU QG 139 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.163 0 0
1 22 HIS QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 CYS QB 3 no 100.0 94.8 0.480 0.507 0.026 18 0 no 0.141 0 0
1 25 GLU QB 138 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.129 0 0
1 25 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 26 VAL QG 29 no 100.0 69.8 0.130 0.186 0.056 12 0 no 0.252 0 0
1 27 PHE QB 28 no 100.0 0.0 0.000 0.007 0.007 12 0 no 0.113 0 0
1 29 SER QB 92 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.185 0 0
1 30 ARG QD 56 no 90.0 14.2 0.002 0.014 0.012 9 4 no 0.127 0 0
1 30 ARG QG 52 no 100.0 0.0 0.000 0.012 0.012 10 4 no 0.127 0 0
1 31 PRO QG 123 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 34 TRP QB 44 no 25.0 97.1 0.478 0.492 0.014 10 0 no 0.181 0 0
1 42 VAL QG 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 LYS QB 90 no 0.0 0.0 0.000 0.015 0.015 6 0 no 0.127 0 0
1 44 LYS QB 43 no 80.0 82.0 0.035 0.042 0.008 10 0 no 0.159 0 0
1 45 GLU QB 117 no 0.0 0.0 0.000 0.015 0.015 4 0 no 0.125 0 0
1 45 GLU QG 116 no 10.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 46 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 46 ARG QG 71 no 10.0 92.7 0.099 0.107 0.008 8 0 no 0.186 0 0
1 48 GLY QA 27 no 100.0 97.1 0.867 0.893 0.026 12 0 no 0.191 0 0
1 49 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 49 LEU QD 115 no 95.0 95.2 0.201 0.212 0.010 4 0 no 0.216 0 0
1 51 PHE QB 69 no 100.0 31.5 0.002 0.006 0.004 8 0 no 0.089 0 0
1 52 GLU QB 137 no 75.0 100.0 0.049 0.049 0.000 2 0 no 0.000 0 0
1 52 GLU QG 114 no 100.0 0.0 0.000 0.038 0.038 4 0 no 0.324 0 0
1 53 PRO QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 VAL QG 26 no 100.0 99.5 0.687 0.690 0.003 12 0 no 0.106 0 0
1 56 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLY QA 67 no 100.0 100.0 0.798 0.798 0.000 8 0 no 0.000 0 0
1 58 ARG QB 135 no 100.0 100.0 0.254 0.254 0.000 2 0 no 0.000 0 0
1 58 ARG QD 142 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 59 TYR QB 66 no 100.0 100.0 0.163 0.163 0.000 8 0 no 0.000 0 0
1 62 TRP QB 51 no 100.0 99.8 1.670 1.674 0.004 10 4 no 0.101 0 0
1 64 ILE QG 25 no 100.0 0.0 0.000 0.057 0.057 12 0 no 0.285 0 0
1 66 GLY QA 76 no 100.0 93.6 0.312 0.334 0.021 7 0 no 0.146 0 0
1 68 GLU QB 35 no 85.0 7.9 0.002 0.027 0.025 12 4 no 0.134 0 0
1 68 GLU QG 10 no 100.0 96.0 0.676 0.705 0.028 16 8 no 0.117 0 0
1 69 ILE QG 42 no 35.0 49.8 0.016 0.032 0.016 10 0 no 0.132 0 0
1 71 TRP QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 GLY QA 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ARG QB 41 no 100.0 96.7 0.074 0.076 0.003 10 0 no 0.089 0 0
1 73 ARG QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QG 65 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.069 0 0
1 74 ILE QG 24 no 100.0 8.4 0.001 0.015 0.014 12 0 no 0.274 0 0
1 75 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LEU QD 16 no 100.0 98.1 1.445 1.473 0.028 14 0 no 0.202 0 0
1 76 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 TRP QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 ASP QB 109 no 100.0 98.0 0.050 0.052 0.001 4 0 no 0.060 0 0
1 81 HIS QB 40 no 10.0 31.1 0.000 0.001 0.001 10 0 no 0.088 0 0
1 82 ARG QB 9 no 100.0 97.3 0.221 0.227 0.006 16 8 no 0.160 0 0
1 82 ARG QD 53 no 65.0 78.7 0.048 0.061 0.013 10 6 no 0.160 0 0
1 82 ARG QG 21 no 50.0 38.5 0.003 0.008 0.005 14 6 no 0.121 0 0
1 83 LEU QB 50 no 100.0 0.0 0.000 0.035 0.035 10 4 no 0.266 0 0
1 83 LEU QD 5 no 100.0 99.1 3.756 3.789 0.033 17 4 no 0.266 0 0
1 85 MET QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 TRP QB 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 90 ASP QB 108 no 5.0 0.0 0.000 0.048 0.048 4 0 no 0.233 0 0
1 92 HIS QB 49 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.131 0 0
1 94 GLN QG 75 no 100.0 99.4 3.265 3.285 0.020 8 4 no 0.218 0 0
1 95 SER QB 87 no 25.0 82.0 0.013 0.016 0.003 6 0 no 0.152 0 0
1 96 VAL QG 86 no 100.0 99.9 0.427 0.428 0.000 6 0 no 0.049 0 0
1 98 ASP QB 85 no 100.0 94.4 0.423 0.448 0.025 6 0 no 0.205 0 0
1 99 ASP QB 63 no 100.0 96.6 0.790 0.818 0.028 8 0 no 0.174 0 0
1 100 ASP QB 62 no 100.0 98.0 1.347 1.375 0.028 8 0 no 0.127 0 0
1 101 ARG QB 39 no 5.0 8.1 0.001 0.009 0.008 10 0 no 0.135 0 0
1 101 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 105 ILE QG 61 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.073 0 0
1 107 VAL QG 14 no 95.0 100.0 0.149 0.149 0.000 15 0 no 0.016 0 0
1 108 ASP QB 23 no 100.0 100.0 0.612 0.612 0.000 12 0 no 0.023 0 0
1 109 PHE QB 60 no 100.0 91.1 0.488 0.536 0.048 8 0 no 0.252 0 0
1 110 VAL QG 83 no 85.0 99.5 0.157 0.158 0.001 6 0 no 0.088 0 0
1 111 PRO QB 22 no 100.0 0.0 0.000 0.005 0.005 14 10 no 0.074 0 0
1 111 PRO QD 54 no 100.0 100.0 0.426 0.426 0.000 10 8 no 0.000 0 0
1 111 PRO QG 11 no 100.0 99.5 2.323 2.334 0.011 16 10 no 0.107 0 0
1 112 ASN QB 47 no 100.0 0.0 0.000 0.017 0.017 10 2 no 0.120 0 0
1 114 SER QB 132 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.122 0 0
1 115 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 GLY QA 59 no 100.0 99.1 0.547 0.553 0.005 8 0 no 0.082 0 0
1 118 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 ARG QG 106 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 VAL QG 13 no 100.0 99.9 1.054 1.056 0.001 15 0 no 0.083 0 0
1 120 GLU QB 105 no 100.0 100.0 0.081 0.081 0.000 4 0 no 0.000 0 0
1 121 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 121 LEU QD 20 no 100.0 100.0 4.138 4.138 0.000 14 4 no 0.056 0 0
1 123 HIS QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 VAL QG 18 no 100.0 99.9 12.352 12.368 0.016 14 1 no 0.156 0 0
1 125 LYS QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 LYS QE 124 no 75.0 100.0 0.651 0.652 0.000 3 1 no 0.056 0 0
1 126 LEU QB 33 no 70.0 98.5 0.188 0.191 0.003 12 4 no 0.112 0 0
1 126 LEU QD 37 no 70.0 8.2 0.002 0.023 0.021 11 4 no 0.216 0 0
1 127 HIS QB 82 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.120 0 0
1 128 ARG QB 104 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.129 0 0
1 128 ARG QD 128 no 100.0 98.6 0.789 0.800 0.011 2 0 no 0.193 0 0
1 128 ARG QG 103 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.087 0 0
1 129 HIS QB 15 no 100.0 95.6 0.362 0.378 0.017 14 0 no 0.150 0 0
1 130 GLY QA 127 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.050 0 0
1 132 GLY QA 99 no 45.0 92.2 0.014 0.015 0.001 5 0 no 0.066 0 0
1 134 TRP QB 38 no 100.0 97.8 1.336 1.366 0.031 10 0 no 0.210 0 0
1 135 ASN QB 81 no 100.0 98.4 0.973 0.988 0.015 6 0 no 0.143 0 0
1 136 ILE QG 58 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.085 0 0
1 137 HIS QB 2 no 100.0 99.9 0.275 0.275 0.000 18 0 no 0.055 0 0
1 138 LYS QB 8 no 85.0 70.6 0.109 0.154 0.045 16 4 no 0.174 0 0
1 138 LYS QG 19 no 100.0 0.0 0.000 0.033 0.033 14 4 no 0.122 0 0
1 140 LEU QB 32 no 100.0 0.0 0.000 0.014 0.014 12 4 no 0.134 0 0
1 140 LEU QD 4 no 100.0 99.8 1.069 1.071 0.002 18 4 no 0.149 0 0
1 141 ASP QB 7 no 100.0 97.6 1.454 1.489 0.036 16 0 no 0.177 0 0
1 142 GLY QA 102 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.093 0 0
1 145 PRO QB 126 no 85.0 100.0 0.348 0.348 0.000 2 0 no 0.000 0 0
1 145 PRO QD 101 no 100.0 100.0 0.351 0.351 0.000 4 0 no 0.000 0 0
1 146 GLY QA 57 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.140 0 0
1 147 GLU QB 125 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.126 0 0
1 149 LEU QB 31 no 100.0 99.0 0.963 0.972 0.010 12 4 no 0.110 0 0
1 149 LEU QD 6 no 100.0 99.7 2.775 2.782 0.007 17 6 no 0.096 0 0
1 151 ARG QB 97 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.111 0 0
1 151 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0
1 152 PHE QB 80 no 100.0 100.0 0.295 0.295 0.000 6 0 no 0.000 0 0
1 154 ASN QB 46 no 60.0 89.9 0.219 0.243 0.025 10 2 no 0.263 0 0
1 154 ASN QD 48 no 80.0 97.9 0.581 0.594 0.012 10 4 no 0.127 0 0
1 155 VAL QG 36 no 85.0 96.9 0.473 0.488 0.015 11 2 no 0.189 0 0
1 156 ILE QG 12 no 95.0 30.1 0.011 0.036 0.025 15 0 no 0.168 0 0
stop_
save_
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