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 |
|
|
436079 |
2k05   |
15637 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k05
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 172
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.749
_Stereo_assign_list.Total_e_high_states 52.157
_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 10 ARG QB 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 CYS QB 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QB 48 no 40.0 93.6 0.049 0.052 0.003 7 2 no 0.119 0 0
1 14 ARG QG 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PHE QB 66 no 30.0 100.0 0.035 0.035 0.000 6 1 no 0.000 0 0
1 17 GLU QB 132 no 15.0 98.4 0.050 0.051 0.001 3 0 no 0.080 0 0
1 17 GLU QG 126 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.223 0 0
1 18 SER QB 167 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.079 0 0
1 22 ARG QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ARG QG 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASN QB 8 no 70.0 99.0 0.171 0.173 0.002 14 1 no 0.162 0 0
1 25 VAL QG 64 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.193 0 0
1 26 LYS QB 125 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.190 0 0
1 26 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 HIS QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LEU QB 36 no 100.0 100.0 0.710 0.710 0.000 8 2 no 0.033 0 0
1 28 LEU QD 10 no 100.0 0.0 0.000 0.002 0.002 14 2 no 0.129 0 0
1 29 LYS QD 46 no 100.0 99.3 0.364 0.367 0.002 7 1 no 0.114 0 0
1 29 LYS QE 72 no 100.0 0.0 0.000 0.010 0.010 6 2 no 0.251 0 0
1 29 LYS QG 38 no 90.0 97.7 0.029 0.030 0.001 8 3 no 0.070 0 0
1 31 LEU QD 35 no 10.0 0.0 0.000 0.008 0.008 8 2 no 0.143 0 0
1 36 CYS QB 84 no 100.0 99.9 0.001 0.001 0.000 5 2 no 0.135 0 0
1 38 CYS QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLN QE 71 no 0.0 0.0 0.000 0.005 0.005 6 2 no 0.135 0 0
1 41 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 LEU QB 34 no 95.0 99.8 1.329 1.332 0.003 8 2 no 0.088 0 0
1 44 LEU QD 33 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.085 0 0
1 45 LYS QB 122 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 45 LYS QD 26 no 100.0 95.5 0.568 0.595 0.027 8 1 no 0.255 0 0
1 45 LYS QG 42 no 10.0 92.1 0.044 0.047 0.004 7 0 no 0.174 0 0
1 48 ASN QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ASN QD 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0
1 49 ARG QD 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 49 ARG QG 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLN QB 120 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 50 GLN QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 51 VAL QG 20 no 100.0 67.6 2.482 3.671 1.189 9 0 yes 1.496 9 19
1 52 CYS QB 134 no 5.0 100.0 0.005 0.005 0.000 3 1 no 0.000 0 0
1 53 ILE QG 118 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.079 0 0
1 54 ASP QB 12 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.125 0 0
1 55 PRO QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 PRO QG 117 no 100.0 99.9 4.102 4.106 0.004 4 0 no 0.130 0 0
1 56 LYS QB 62 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.213 0 0
1 56 LYS QG 116 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 57 LEU QB 14 no 100.0 100.0 0.004 0.004 0.000 11 1 no 0.120 0 0
1 57 LEU QD 2 no 100.0 99.9 3.501 3.505 0.005 28 5 no 0.109 0 0
1 58 LYS QD 115 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.136 0 0
1 58 LYS QG 172 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.073 0 0
1 59 TRP QB 131 no 10.0 1.0 0.000 0.003 0.003 3 0 no 0.116 0 0
1 60 ILE QG 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLN QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLN QE 4 no 95.0 99.7 0.447 0.448 0.001 18 6 no 0.102 0 0
1 62 GLU QB 45 no 100.0 100.0 0.006 0.006 0.000 7 1 no 0.263 0 0
1 62 GLU QG 16 no 95.0 97.1 0.201 0.207 0.006 11 3 no 0.263 0 0
1 63 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 64 LEU QD 6 no 100.0 100.0 10.149 10.149 0.001 15 5 no 0.062 0 0
1 65 GLU QB 60 no 75.0 25.6 0.000 0.002 0.001 6 0 no 0.097 0 0
1 65 GLU QG 24 no 55.0 84.7 0.020 0.024 0.004 8 0 no 0.137 0 0
1 66 LYS QB 23 no 75.0 70.6 0.012 0.017 0.005 8 0 no 0.185 0 0
1 66 LYS QG 19 no 90.0 91.7 0.116 0.126 0.010 9 0 no 0.226 0 0
1 67 CYS QB 82 no 65.0 99.8 0.200 0.200 0.000 5 0 no 0.059 0 0
1 68 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.005 0 0
1 68 LEU QD 32 no 0.0 0.0 0.000 0.019 0.019 8 2 no 0.177 0 0
1 69 ASN QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ASN QD 157 no 0.0 0.0 0.000 0.007 0.007 2 0 no 0.179 0 0
1 70 LYS QB 113 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.107 0 0
2 4 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
2 6 ILE QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
2 7 SER QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 ILE QG 110 no 100.0 0.0 0.000 0.075 0.075 4 0 no 0.579 0 2
2 12 ASP QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 16 GLU QB 109 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.062 0 0
2 17 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
2 22 ASP QB 80 no 0.0 0.0 0.000 0.023 0.023 6 4 no 0.217 0 0
2 24 ASP QB 79 no 100.0 0.0 0.000 0.019 0.019 6 4 no 0.175 0 0
2 25 SER QB 40 no 95.0 0.0 0.000 0.040 0.040 8 8 no 0.217 0 0
2 26 MET QB 128 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.027 0 0
2 26 MET QG 78 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.027 0 0
2 27 LYS QB 59 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.124 0 0
2 29 PRO QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
2 31 PHE QB 107 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.099 0 0
2 32 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
2 33 GLU QB 57 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.157 0 0
2 34 GLU QB 106 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.102 0 0
2 40 LYS QB 153 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.168 0 0
3 10 ARG QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 11 CYS QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 12 PRO QB 47 no 60.0 93.3 0.041 0.044 0.003 7 2 no 0.135 0 0
3 14 ARG QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 16 PHE QB 65 no 50.0 99.8 0.053 0.053 0.000 6 1 no 0.048 0 0
3 17 GLU QB 130 no 20.0 99.5 0.081 0.082 0.000 3 0 no 0.056 0 0
3 17 GLU QG 105 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.249 0 0
3 18 SER QB 149 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.126 0 0
3 22 ARG QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 22 ARG QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 24 ASN QB 7 no 70.0 97.4 0.087 0.090 0.002 14 1 no 0.193 0 0
3 25 VAL QG 56 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.124 0 0
3 26 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 26 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 27 HIS QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 28 LEU QB 31 no 95.0 100.0 0.598 0.598 0.000 8 2 no 0.049 0 0
3 28 LEU QD 9 no 100.0 0.0 0.000 0.003 0.003 14 2 no 0.139 0 0
3 29 LYS QD 44 no 95.0 99.4 0.368 0.370 0.002 7 1 no 0.145 0 0
3 29 LYS QE 69 no 100.0 0.0 0.000 0.011 0.011 6 2 no 0.239 0 0
3 29 LYS QG 37 no 90.0 99.0 0.025 0.026 0.000 8 3 no 0.044 0 0
3 31 LEU QD 30 no 100.0 0.0 0.000 0.012 0.012 8 2 no 0.225 0 0
3 36 CYS QB 83 no 5.0 92.7 0.010 0.011 0.001 5 2 no 0.076 0 0
3 38 CYS QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 39 GLN QE 68 no 0.0 0.0 0.000 0.003 0.003 6 2 no 0.130 0 0
3 41 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
3 44 LEU QB 29 no 95.0 99.8 1.292 1.295 0.003 8 2 no 0.092 0 0
3 44 LEU QD 28 no 0.0 0.0 0.000 0.001 0.001 8 2 no 0.081 0 0
3 45 LYS QB 101 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
3 45 LYS QD 25 no 100.0 95.8 0.697 0.728 0.031 8 1 no 0.255 0 0
3 45 LYS QG 41 no 10.0 95.1 0.096 0.101 0.005 7 0 no 0.155 0 0
3 48 ASN QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 48 ASN QD 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
3 49 ARG QD 100 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.074 0 0
3 49 ARG QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 50 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 50 GLN QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
3 51 VAL QG 18 no 100.0 73.7 2.449 3.323 0.873 9 0 yes 1.283 6 18
3 52 CYS QB 133 no 5.0 96.7 0.003 0.003 0.000 3 1 no 0.048 0 0
3 53 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
3 54 ASP QB 11 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.096 0 0
3 55 PRO QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 55 PRO QG 96 no 100.0 99.8 4.619 4.627 0.008 4 0 no 0.167 0 0
3 56 LYS QB 54 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.222 0 0
3 56 LYS QG 95 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0
3 57 LEU QB 13 no 100.0 100.0 0.004 0.004 0.000 11 1 no 0.120 0 0
3 57 LEU QD 1 no 100.0 99.9 3.258 3.262 0.004 28 5 no 0.108 0 0
3 58 LYS QD 94 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.142 0 0
3 58 LYS QG 171 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.086 0 0
3 59 TRP QB 129 no 10.0 0.8 0.000 0.002 0.002 3 0 no 0.109 0 0
3 60 ILE QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 61 GLN QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 61 GLN QE 3 no 90.0 99.2 0.408 0.412 0.003 18 6 no 0.145 0 0
3 62 GLU QB 43 no 90.0 50.9 0.001 0.002 0.001 7 1 no 0.066 0 0
3 62 GLU QG 15 no 100.0 98.2 0.174 0.177 0.003 11 3 no 0.148 0 0
3 63 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
3 64 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
3 64 LEU QD 5 no 100.0 100.0 10.207 10.208 0.001 15 5 no 0.053 0 0
3 65 GLU QB 52 no 40.0 18.3 0.000 0.002 0.001 6 0 no 0.082 0 0
3 65 GLU QG 22 no 55.0 79.1 0.013 0.016 0.003 8 0 no 0.103 0 0
3 66 LYS QB 21 no 90.0 89.3 0.018 0.020 0.002 8 0 no 0.109 0 0
3 66 LYS QG 17 no 100.0 92.3 0.143 0.155 0.012 9 0 no 0.219 0 0
3 67 CYS QB 81 no 90.0 99.8 0.166 0.166 0.000 5 0 no 0.064 0 0
3 68 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.025 0 0
3 68 LEU QD 27 no 100.0 0.0 0.000 0.017 0.017 8 2 no 0.201 0 0
3 69 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 69 ASN QD 139 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.135 0 0
3 70 LYS QB 92 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.090 0 0
4 4 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
4 6 ILE QG 90 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.120 0 0
4 7 SER QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 8 ILE QG 89 no 100.0 0.0 0.000 0.037 0.037 4 0 no 0.406 0 0
4 12 ASP QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 16 GLU QB 88 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.010 0 0
4 17 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
4 22 ASP QB 77 no 100.0 0.0 0.000 0.022 0.022 6 4 no 0.208 0 0
4 24 ASP QB 76 no 5.0 0.0 0.000 0.022 0.022 6 4 no 0.226 0 0
4 25 SER QB 39 no 0.0 0.0 0.000 0.042 0.042 8 8 no 0.226 0 0
4 26 MET QB 127 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.034 0 0
4 26 MET QG 75 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.034 0 0
4 27 LYS QB 51 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.110 0 0
4 29 PRO QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
4 31 PHE QB 86 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.078 0 0
4 32 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
4 33 GLU QB 49 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.148 0 0
4 34 GLU QB 85 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.102 0 0
4 40 LYS QB 135 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.175 0 0
stop_
save_
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