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 |
|
|
523920 |
2l67   |
17302 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l67
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 139
_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 0.183
_Stereo_assign_list.Total_e_high_states 36.710
_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 SER QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.080 0 0
1 3 SER QB 59 no 90.0 62.6 0.005 0.008 0.003 7 1 no 0.157 0 0
1 4 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 5 LYS QG 134 no 95.0 85.8 0.000 0.000 0.000 2 0 no 0.061 0 0
1 6 TYR QB 12 no 85.0 89.2 0.016 0.017 0.002 19 8 no 0.079 0 0
1 7 GLN QE 62 no 75.0 99.8 0.739 0.740 0.001 7 7 no 0.082 0 0
1 7 GLN QG 72 no 50.0 100.0 0.041 0.041 0.000 6 1 no 0.018 0 0
1 8 LEU QB 21 no 5.0 100.0 0.000 0.000 0.000 14 3 no 0.000 0 0
1 8 LEU QD 9 no 100.0 100.0 0.473 0.473 0.000 23 9 no 0.000 0 0
1 9 GLN QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLN QE 47 no 45.0 98.7 0.213 0.216 0.003 9 4 no 0.103 0 0
1 9 GLN QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 SER QB 84 no 85.0 9.2 0.001 0.007 0.006 5 0 no 0.153 0 0
1 11 GLN QB 76 no 10.0 98.9 0.078 0.079 0.001 6 2 no 0.061 0 0
1 11 GLN QE 56 no 55.0 99.7 0.114 0.114 0.000 8 6 no 0.056 0 0
1 11 GLN QG 27 no 75.0 98.5 0.769 0.781 0.011 13 5 no 0.240 0 0
1 12 GLU QB 83 no 45.0 100.0 0.028 0.028 0.000 5 0 no 0.000 0 0
1 12 GLU QG 107 no 65.0 98.2 0.230 0.235 0.004 4 0 no 0.189 0 0
1 13 ASN QB 13 no 100.0 98.8 0.186 0.188 0.002 17 3 no 0.081 0 0
1 13 ASN QD 29 no 65.0 99.5 0.015 0.015 0.000 12 0 no 0.021 0 0
1 14 PHE QB 34 no 25.0 90.0 0.028 0.031 0.003 11 8 no 0.120 0 0
1 15 GLU QB 106 no 95.0 98.3 0.126 0.128 0.002 4 0 no 0.141 0 0
1 15 GLU QG 70 no 80.0 97.2 0.028 0.029 0.001 6 0 no 0.085 0 0
1 17 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 14 3 no 0.000 0 0
1 18 MET QB 90 no 100.0 100.0 0.423 0.423 0.000 5 1 no 0.000 0 0
1 19 LYS QG 116 no 90.0 98.7 0.026 0.026 0.000 3 0 no 0.041 0 0
1 21 ILE QG 44 no 100.0 99.4 0.244 0.245 0.002 9 2 no 0.069 0 0
1 22 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 23 LEU QB 117 no 100.0 100.0 0.124 0.124 0.000 3 1 no 0.000 0 0
1 23 LEU QD 33 no 45.0 100.0 0.009 0.009 0.000 11 2 no 0.000 0 0
1 24 PRO QB 105 no 100.0 100.0 1.943 1.943 0.001 4 0 no 0.049 0 0
1 24 PRO QD 61 no 95.0 100.0 0.286 0.286 0.000 7 3 no 0.000 0 0
1 25 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLU QB 139 no 25.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 GLU QG 71 no 40.0 89.8 0.033 0.036 0.004 6 1 no 0.149 0 0
1 27 LEU QB 89 no 100.0 100.0 0.039 0.039 0.000 5 1 no 0.000 0 0
1 27 LEU QD 31 no 100.0 100.0 0.611 0.611 0.000 12 3 no 0.000 0 0
1 28 ILE QG 52 no 100.0 100.0 0.093 0.093 0.000 8 1 no 0.000 0 0
1 29 GLN QB 60 no 95.0 100.0 0.806 0.806 0.000 7 2 no 0.003 0 0
1 29 GLN QE 19 no 50.0 99.9 0.200 0.200 0.000 14 2 no 0.048 0 0
1 30 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.090 0 0
1 30 LYS QG 58 no 45.0 82.3 0.008 0.009 0.002 7 0 no 0.097 0 0
1 31 GLY QA 43 no 90.0 100.0 1.686 1.686 0.001 9 2 no 0.053 0 0
1 32 LYS QG 51 no 95.0 99.8 1.509 1.511 0.002 8 0 no 0.125 0 0
1 33 ASP QB 131 no 100.0 97.0 0.002 0.003 0.000 2 0 no 0.101 0 0
1 34 ILE QG 87 no 100.0 99.7 0.837 0.839 0.002 5 1 no 0.092 0 0
1 35 LYS QB 46 no 35.0 99.8 0.306 0.307 0.000 9 4 no 0.059 0 0
1 35 LYS QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLY QA 54 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.082 0 0
1 37 VAL QG 16 no 100.0 100.0 1.044 1.044 0.000 16 5 no 0.000 0 0
1 38 SER QB 14 no 60.0 98.1 0.091 0.092 0.002 17 4 no 0.070 0 0
1 39 GLU QB 69 no 65.0 99.8 0.574 0.576 0.001 6 0 no 0.112 0 0
1 39 GLU QG 115 no 95.0 99.9 0.949 0.950 0.001 3 0 no 0.064 0 0
1 40 ILE QG 41 no 10.0 64.6 0.006 0.009 0.003 9 0 no 0.070 0 0
1 41 VAL QG 91 no 35.0 100.0 0.341 0.341 0.000 5 2 no 0.000 0 0
1 42 GLN QE 104 no 10.0 100.0 0.045 0.045 0.000 4 0 no 0.000 0 0
1 43 ASN QB 55 no 90.0 99.1 0.180 0.181 0.002 8 5 no 0.100 0 0
1 43 ASN QD 119 no 100.0 100.0 0.001 0.001 0.000 3 3 no 0.074 0 0
1 44 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QB 75 no 80.0 38.3 0.002 0.004 0.002 6 2 no 0.190 0 0
1 45 LYS QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 HIS QB 38 no 80.0 99.1 0.087 0.088 0.001 10 3 no 0.100 0 0
1 47 PHE QB 32 no 100.0 99.0 0.034 0.034 0.000 11 0 no 0.058 0 0
1 49 PHE QB 50 no 75.0 42.4 0.003 0.007 0.004 8 0 no 0.122 0 0
1 51 ILE QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLY QA 30 no 30.0 99.9 0.145 0.145 0.000 12 1 no 0.060 0 0
1 55 SER QB 102 no 10.0 54.8 0.004 0.007 0.003 4 0 no 0.130 0 0
1 56 LYS QB 127 no 45.0 18.2 0.001 0.004 0.003 2 0 no 0.133 0 0
1 57 VAL QG 25 no 35.0 100.0 0.063 0.063 0.000 13 0 no 0.000 0 0
1 59 GLN QB 114 no 95.0 99.1 0.026 0.026 0.000 3 0 no 0.067 0 0
1 59 GLN QE 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 59 GLN QG 36 no 70.0 99.3 0.390 0.393 0.003 10 0 no 0.096 0 0
1 60 ASN QB 8 no 30.0 98.3 0.001 0.001 0.000 23 4 no 0.016 0 0
1 60 ASN QD 15 no 95.0 96.6 0.096 0.100 0.003 17 6 no 0.102 0 0
1 61 GLU QG 40 no 90.0 99.9 0.446 0.446 0.000 9 0 no 0.053 0 0
1 62 PHE QB 23 no 95.0 53.6 0.003 0.006 0.003 14 6 no 0.125 0 0
1 64 VAL QG 5 no 80.0 100.0 0.079 0.079 0.000 28 7 no 0.000 0 0
1 65 GLY QA 17 no 70.0 98.7 0.194 0.197 0.003 15 8 no 0.086 0 0
1 66 GLU QG 113 no 30.0 82.0 0.016 0.019 0.003 3 0 no 0.165 0 0
1 67 GLU QG 112 no 75.0 99.0 0.202 0.204 0.002 3 0 no 0.112 0 0
1 68 CYS QB 45 no 100.0 99.2 0.254 0.256 0.002 9 3 no 0.132 0 0
1 69 GLU QB 49 no 10.0 96.6 0.050 0.052 0.002 8 0 no 0.172 0 0
1 70 LEU QB 74 no 100.0 100.0 0.025 0.025 0.000 6 2 no 0.000 0 0
1 70 LEU QD 3 no 45.0 100.0 0.171 0.171 0.000 34 16 no 0.000 0 0
1 71 GLU QG 68 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
1 73 MET QB 138 no 40.0 98.5 0.023 0.023 0.000 1 0 no 0.083 0 0
1 75 GLY QA 137 no 20.0 100.0 0.015 0.015 0.000 1 0 no 0.000 0 0
1 76 GLU QG 67 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.123 0 0
1 77 LYS QB 100 no 45.0 100.0 0.015 0.015 0.000 4 0 no 0.000 0 0
1 78 VAL QG 6 no 10.0 100.0 0.015 0.015 0.000 26 3 no 0.000 0 0
1 79 LYS QG 111 no 5.0 97.1 0.002 0.002 0.000 3 0 no 0.026 0 0
1 81 VAL QG 11 no 100.0 100.0 4.071 4.071 0.000 19 6 no 0.000 0 0
1 82 VAL QG 2 no 100.0 100.0 2.256 2.256 0.000 38 13 no 0.000 0 0
1 83 GLN QB 86 no 100.0 0.0 0.000 0.010 0.010 5 1 no 0.154 0 0
1 83 GLN QE 48 no 25.0 99.9 0.028 0.028 0.000 9 7 no 0.018 0 0
1 83 GLN QG 82 no 55.0 73.2 0.014 0.019 0.005 5 0 no 0.111 0 0
1 84 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.090 0 0
1 84 LEU QD 7 no 100.0 100.0 0.258 0.258 0.000 23 3 no 0.000 0 0
1 85 GLU QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLU QG 99 no 80.0 98.7 0.649 0.657 0.008 4 0 no 0.175 0 0
1 86 GLY QA 81 no 100.0 100.0 1.070 1.070 0.000 5 0 no 0.027 0 0
1 88 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.060 0 0
1 88 ASN QD 42 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.041 0 0
1 89 LYS QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LYS QE 136 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 89 LYS QG 39 no 60.0 98.7 0.284 0.288 0.004 9 0 no 0.138 0 0
1 90 LEU QB 98 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 90 LEU QD 1 no 100.0 100.0 2.603 2.603 0.000 47 9 no 0.000 0 0
1 94 PHE QB 73 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 95 LYS QD 97 no 40.0 76.7 0.041 0.053 0.012 4 0 no 0.169 0 0
1 95 LYS QG 124 no 25.0 75.2 0.003 0.004 0.001 2 0 no 0.091 0 0
1 96 ASN QD 96 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.147 0 0
1 98 LYS QG 95 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.142 0 0
1 99 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 100 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 102 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 103 LEU QD 4 no 100.0 100.0 1.840 1.840 0.000 29 7 no 0.000 0 0
1 104 ASN QD 66 no 100.0 98.8 0.350 0.354 0.004 6 0 no 0.095 0 0
1 105 GLY QA 77 no 85.0 100.0 0.567 0.567 0.000 6 3 no 0.041 0 0
1 106 ASP QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 107 ILE QG 65 no 80.0 99.6 0.316 0.318 0.001 6 0 no 0.075 0 0
1 108 ILE QG 110 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 110 ASN QB 35 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.113 0 0
1 110 ASN QD 26 no 95.0 99.8 0.186 0.187 0.000 13 2 no 0.065 0 0
1 112 MET QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 MET QG 37 no 50.0 98.7 0.085 0.087 0.001 10 2 no 0.094 0 0
1 114 LEU QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 LEU QD 18 no 35.0 100.0 0.019 0.019 0.000 14 0 no 0.000 0 0
1 115 GLY QA 93 no 70.0 99.2 0.022 0.022 0.000 4 0 no 0.046 0 0
1 117 ILE QG 64 no 100.0 99.9 2.135 2.137 0.002 6 0 no 0.079 0 0
1 118 VAL QG 24 no 100.0 100.0 0.299 0.299 0.000 13 0 no 0.000 0 0
1 119 PHE QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 120 LYS QG 57 no 90.0 99.8 0.800 0.801 0.002 7 0 no 0.150 0 0
1 121 ARG QB 79 no 25.0 98.6 0.118 0.120 0.002 5 0 no 0.114 0 0
1 121 ARG QG 109 no 45.0 68.6 0.004 0.007 0.002 3 0 no 0.164 0 0
1 123 SER QB 10 no 10.0 7.8 0.000 0.004 0.004 20 4 no 0.079 0 0
1 124 LYS QB 92 no 80.0 100.0 0.644 0.644 0.000 5 4 no 0.034 0 0
1 125 ARG QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0
stop_
save_
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