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 |
|
|
633784 |
5z36   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5z36
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 1.352
_Stereo_assign_list.Total_e_high_states 66.610
_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 PRO QB 98 no 100.0 56.6 0.005 0.008 0.003 6 2 no 0.135 0 0
1 2 PRO QD 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 PRO QG 122 no 100.0 100.0 0.005 0.005 0.000 4 2 no 0.000 0 0
1 3 GLU QB 140 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.104 0 0
1 3 GLU QG 121 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.166 0 0
1 4 GLU QB 120 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.122 0 0
1 4 GLU QG 119 no 5.0 96.9 0.074 0.077 0.002 4 0 no 0.215 0 0
1 5 ILE QG 56 no 100.0 81.6 0.382 0.468 0.086 9 0 no 0.283 0 0
1 6 PRO QB 100 no 100.0 99.7 0.397 0.398 0.001 5 0 no 0.059 0 0
1 7 ASP QB 46 no 100.0 97.9 0.589 0.601 0.013 10 0 no 0.109 0 0
1 8 VAL QG 79 no 100.0 100.0 2.706 2.706 0.000 7 0 no 0.016 0 0
1 9 ARG QB 17 no 25.0 10.7 0.000 0.003 0.003 14 0 no 0.113 0 0
1 9 ARG QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LYS QB 95 no 100.0 99.3 0.695 0.700 0.005 6 0 no 0.231 0 0
1 11 SER QB 30 no 100.0 90.3 0.162 0.179 0.017 12 2 no 0.242 0 0
1 12 VAL QG 74 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.136 0 0
1 13 VAL QG 45 no 100.0 100.0 1.123 1.123 0.000 10 0 no 0.000 0 0
1 14 VAL QG 78 no 100.0 100.0 0.149 0.149 0.000 7 0 no 0.000 0 0
1 18 VAL QG 1 no 100.0 99.8 6.087 6.100 0.014 22 6 no 0.186 0 0
1 19 GLU QB 77 no 85.0 78.2 0.070 0.090 0.020 7 0 no 0.125 0 0
1 19 GLU QG 139 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.155 0 0
1 20 HIS QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 CYS QB 3 no 100.0 93.6 0.467 0.499 0.032 18 0 no 0.220 0 0
1 23 GLU QB 138 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.128 0 0
1 23 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 VAL QG 29 no 100.0 68.0 0.132 0.194 0.062 12 0 no 0.251 0 0
1 25 PHE QB 28 no 100.0 0.0 0.000 0.006 0.006 12 0 no 0.092 0 0
1 27 SER QB 92 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.188 0 0
1 28 ARG QD 57 no 60.0 3.6 0.000 0.010 0.009 9 4 no 0.127 0 0
1 28 ARG QG 53 no 100.0 0.0 0.000 0.009 0.009 10 4 no 0.127 0 0
1 29 PRO QG 123 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 TRP QB 44 no 50.0 98.3 1.084 1.102 0.018 10 0 no 0.186 0 0
1 40 VAL QG 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 LYS QB 90 no 100.0 0.0 0.000 0.016 0.016 6 0 no 0.131 0 0
1 42 LYS QB 43 no 90.0 95.1 0.037 0.039 0.002 10 0 no 0.153 0 0
1 43 GLU QB 117 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.126 0 0
1 43 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 44 ARG QG 72 no 15.0 97.7 0.099 0.102 0.002 8 0 no 0.143 0 0
1 46 GLY QA 27 no 100.0 96.5 0.718 0.744 0.026 12 0 no 0.182 0 0
1 47 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 47 LEU QD 115 no 100.0 99.2 0.203 0.204 0.002 4 0 no 0.116 0 0
1 49 PHE QB 70 no 100.0 26.0 0.002 0.006 0.005 8 0 no 0.095 0 0
1 50 GLU QB 137 no 85.0 99.9 0.066 0.066 0.000 2 0 no 0.035 0 0
1 50 GLU QG 114 no 65.0 96.8 0.461 0.477 0.015 4 0 no 0.242 0 0
1 51 PRO QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 53 VAL QG 26 no 100.0 99.2 0.855 0.862 0.007 12 0 no 0.121 0 0
1 54 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLY QA 68 no 100.0 100.0 0.718 0.718 0.000 8 0 no 0.031 0 0
1 56 ARG QB 135 no 100.0 100.0 0.275 0.275 0.000 2 0 no 0.000 0 0
1 56 ARG QD 142 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 TYR QB 67 no 100.0 100.0 0.187 0.187 0.000 8 0 no 0.014 0 0
1 60 TRP QB 52 no 100.0 99.6 1.629 1.635 0.006 10 4 no 0.107 0 0
1 62 ILE QG 25 no 100.0 0.0 0.000 0.035 0.035 12 0 no 0.283 0 0
1 64 GLY QA 76 no 100.0 95.0 0.356 0.375 0.019 7 0 no 0.196 0 0
1 66 GLU QB 35 no 100.0 13.0 0.004 0.027 0.024 12 4 no 0.121 0 0
1 66 GLU QG 10 no 100.0 94.7 0.599 0.632 0.033 16 8 no 0.121 0 0
1 67 ILE QG 42 no 35.0 52.0 0.021 0.040 0.019 10 0 no 0.189 0 0
1 69 TRP QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLY QA 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ARG QB 41 no 100.0 95.7 0.086 0.090 0.004 10 0 no 0.129 0 0
1 71 ARG QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ARG QG 66 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 72 ILE QG 24 no 100.0 14.3 0.001 0.008 0.007 12 0 no 0.274 0 0
1 73 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 LEU QD 16 no 100.0 98.0 1.404 1.432 0.028 14 0 no 0.244 0 0
1 74 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 TRP QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 ASP QB 109 no 80.0 92.6 0.036 0.039 0.003 4 0 no 0.086 0 0
1 79 HIS QB 40 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 80 ARG QB 9 no 95.0 94.5 0.143 0.151 0.008 16 8 no 0.137 0 0
1 80 ARG QD 54 no 85.0 82.1 0.058 0.071 0.013 10 6 no 0.137 0 0
1 80 ARG QG 21 no 80.0 84.5 0.011 0.013 0.002 14 6 no 0.120 0 0
1 81 LEU QB 51 no 100.0 0.0 0.000 0.024 0.024 10 4 no 0.285 0 0
1 81 LEU QD 5 no 100.0 97.7 2.274 2.328 0.054 17 4 no 0.285 0 0
1 83 MET QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 TRP QB 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 88 ASP QB 108 no 100.0 0.0 0.000 0.035 0.035 4 0 no 0.207 0 0
1 90 HIS QB 50 no 100.0 0.0 0.000 0.007 0.007 10 4 no 0.129 0 0
1 92 GLN QG 75 no 100.0 99.1 3.230 3.261 0.031 8 4 no 0.220 0 0
1 93 SER QB 87 no 10.0 70.8 0.005 0.007 0.002 6 0 no 0.094 0 0
1 94 VAL QG 86 no 100.0 99.9 0.491 0.492 0.000 6 0 no 0.043 0 0
1 96 ASP QB 85 no 100.0 94.8 0.393 0.415 0.022 6 0 no 0.157 0 0
1 97 ASP QB 64 no 100.0 96.5 0.785 0.813 0.028 8 0 no 0.164 0 0
1 98 ASP QB 63 no 100.0 97.8 1.357 1.387 0.030 8 0 no 0.128 0 0
1 99 ARG QB 39 no 20.0 1.9 0.000 0.014 0.014 10 0 no 0.173 0 0
1 99 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 103 ILE QG 62 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.093 0 0
1 105 VAL QG 14 no 95.0 99.9 0.167 0.167 0.000 15 0 no 0.062 0 0
1 106 ASP QB 23 no 70.0 100.0 0.417 0.417 0.000 12 0 no 0.034 0 0
1 107 PHE QB 61 no 100.0 89.9 0.406 0.452 0.046 8 0 no 0.242 0 0
1 108 VAL QG 83 no 100.0 100.0 0.180 0.180 0.000 6 0 no 0.000 0 0
1 109 PRO QB 22 no 100.0 0.0 0.000 0.005 0.005 14 10 no 0.075 0 0
1 109 PRO QD 55 no 100.0 100.0 0.462 0.462 0.000 10 8 no 0.000 0 0
1 109 PRO QG 11 no 100.0 99.4 2.383 2.397 0.013 16 10 no 0.109 0 0
1 110 ASN QB 48 no 100.0 0.0 0.000 0.017 0.017 10 2 no 0.135 0 0
1 112 SER QB 132 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.121 0 0
1 113 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 GLY QA 60 no 100.0 99.3 0.595 0.599 0.004 8 0 no 0.075 0 0
1 116 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 ARG QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 VAL QG 13 no 100.0 100.0 0.590 0.591 0.000 15 0 no 0.061 0 0
1 118 GLU QB 105 no 100.0 100.0 0.083 0.083 0.000 4 0 no 0.000 0 0
1 119 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 119 LEU QD 20 no 100.0 100.0 3.124 3.124 0.000 14 4 no 0.044 0 0
1 121 HIS QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 VAL QG 18 no 100.0 99.9 13.137 13.148 0.011 14 1 no 0.130 0 0
1 123 LYS QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 LYS QE 124 no 100.0 100.0 1.140 1.140 0.000 3 1 no 0.035 0 0
1 124 LEU QB 33 no 35.0 94.0 0.104 0.111 0.007 12 4 no 0.137 0 0
1 124 LEU QD 37 no 85.0 73.2 0.028 0.038 0.010 11 4 no 0.254 0 0
1 125 HIS QB 82 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.126 0 0
1 126 ARG QB 104 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.124 0 0
1 126 ARG QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 126 ARG QG 103 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.114 0 0
1 127 HIS QB 15 no 0.0 0.0 0.000 0.019 0.019 14 0 no 0.150 0 0
1 128 GLY QA 127 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.070 0 0
1 130 GLY QA 99 no 45.0 97.3 0.008 0.008 0.000 5 0 no 0.049 0 0
1 132 TRP QB 38 no 100.0 98.2 1.184 1.206 0.022 10 0 no 0.192 0 0
1 133 ASN QB 81 no 100.0 98.0 0.984 1.003 0.020 6 0 no 0.174 0 0
1 134 ILE QG 59 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.070 0 0
1 135 HIS QB 2 no 100.0 100.0 0.317 0.317 0.000 18 0 no 0.000 0 0
1 136 LYS QB 8 no 100.0 76.3 0.139 0.182 0.043 16 4 no 0.124 0 0
1 136 LYS QG 19 no 0.0 0.0 0.000 0.030 0.030 14 4 no 0.123 0 0
1 138 LEU QB 32 no 100.0 0.0 0.000 0.015 0.015 12 4 no 0.135 0 0
1 138 LEU QD 4 no 100.0 99.9 1.027 1.028 0.001 18 4 no 0.083 0 0
1 139 ASP QB 7 no 100.0 97.2 1.375 1.414 0.039 16 0 no 0.165 0 0
1 140 GLY QA 102 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.090 0 0
1 143 PRO QB 126 no 100.0 100.0 0.109 0.109 0.000 2 0 no 0.000 0 0
1 143 PRO QD 101 no 100.0 100.0 0.127 0.127 0.000 4 0 no 0.000 0 0
1 144 GLY QA 58 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.086 0 0
1 145 GLU QB 125 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.123 0 0
1 147 LEU QB 31 no 100.0 99.3 0.916 0.923 0.007 12 4 no 0.101 0 0
1 147 LEU QD 6 no 100.0 99.0 3.725 3.763 0.038 17 6 no 0.269 0 0
1 149 ARG QB 97 no 100.0 0.0 0.000 0.006 0.006 6 2 no 0.112 0 0
1 149 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.014 0 0
1 150 PHE QB 80 no 100.0 100.0 0.839 0.839 0.000 6 0 no 0.013 0 0
1 152 ASN QB 47 no 80.0 98.0 0.141 0.144 0.003 10 2 no 0.121 0 0
1 152 ASN QD 49 no 100.0 98.5 0.405 0.411 0.006 10 4 no 0.113 0 0
1 153 VAL QG 36 no 100.0 98.8 0.426 0.432 0.005 11 2 no 0.110 0 0
1 154 ILE QG 12 no 100.0 90.2 0.090 0.100 0.010 15 0 no 0.114 0 0
stop_
save_
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