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 |
|
|
633748 |
5z4e   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5z4e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.6
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 3.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 10.634
_Stereo_assign_list.Total_e_high_states 55.523
_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 96 no 0.0 0.0 0.000 0.019 0.019 4 0 no 0.344 0 0
1 3 GLU QB 95 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.131 0 0
1 3 GLU QG 118 no 10.0 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
1 4 GLU QG 63 no 95.0 17.6 0.001 0.005 0.004 6 0 no 0.183 0 0
1 5 ILE QG 62 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.128 0 0
1 6 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 ASP QB 39 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.121 0 0
1 9 ARG QB 17 no 5.0 54.3 0.002 0.004 0.002 10 0 no 0.088 0 0
1 9 ARG QG 117 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.232 0 0
1 10 LYS QB 38 no 80.0 26.5 0.010 0.036 0.027 8 0 no 0.224 0 0
1 11 SER QB 19 no 45.0 99.9 0.195 0.195 0.000 10 2 no 0.048 0 0
1 13 VAL QG 121 no 100.0 99.9 0.871 0.872 0.001 1 0 no 0.079 0 0
1 18 VAL QG 99 no 100.0 99.9 2.384 2.387 0.003 4 4 no 0.110 0 0
1 19 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 HIS QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 CYS QB 7 no 5.0 4.2 0.000 0.010 0.009 14 0 no 0.102 0 0
1 23 GLU QG 116 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.125 0 0
1 24 VAL QG 92 no 95.0 85.0 0.029 0.034 0.005 4 0 no 0.240 0 0
1 25 PHE QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 SER QB 91 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.123 0 0
1 28 ARG QD 10 no 65.0 0.2 0.018 8.428 8.409 12 4 yes 2.011 64 78
1 28 ARG QG 23 no 55.0 4.4 0.007 0.162 0.155 10 4 no 0.643 0 6
1 29 PRO QG 100 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 TRP QB 90 no 85.0 75.4 0.617 0.819 0.202 4 0 yes 1.001 1 4
1 35 PRO QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 VAL QG 70 no 100.0 0.0 0.000 0.003 0.003 5 0 no 0.239 0 0
1 42 LYS QB 60 no 70.0 56.9 0.006 0.010 0.004 6 0 no 0.125 0 0
1 42 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLU QB 88 no 55.0 6.7 0.001 0.008 0.008 4 0 no 0.126 0 0
1 44 ARG QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 47 LEU QD 16 no 95.0 71.4 0.000 0.000 0.000 10 0 no 0.049 0 0
1 49 PHE QB 15 no 100.0 100.0 1.299 1.299 0.000 10 0 no 0.000 0 0
1 51 PRO QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 53 VAL QG 3 no 100.0 99.6 9.485 9.521 0.036 18 0 no 0.194 0 0
1 54 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 TRP QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.027 0 0
1 62 ILE QG 35 no 100.0 0.0 0.000 0.077 0.077 8 0 no 0.270 0 0
1 64 GLY QA 85 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.087 0 0
1 66 GLU QB 57 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.156 0 0
1 66 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ILE QG 110 no 25.0 75.9 0.016 0.021 0.005 2 0 no 0.148 0 0
1 69 TRP QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 71 ARG QB 68 no 25.0 99.9 0.052 0.052 0.000 5 0 no 0.025 0 0
1 72 ILE QG 82 no 0.0 0.0 0.000 0.013 0.013 4 0 no 0.279 0 0
1 73 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 LEU QD 120 no 100.0 99.3 1.506 1.516 0.010 1 0 no 0.129 0 0
1 74 GLU QB 34 no 100.0 0.0 0.000 0.015 0.015 8 0 no 0.123 0 0
1 75 TRP QB 33 no 25.0 100.0 0.041 0.041 0.000 8 0 no 0.000 0 0
1 76 ASP QB 98 no 100.0 97.0 0.085 0.087 0.003 4 2 no 0.160 0 0
1 78 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 HIS QB 79 no 90.0 99.7 0.166 0.167 0.001 4 0 no 0.092 0 0
1 80 ARG QB 18 no 100.0 26.1 0.001 0.004 0.003 10 2 no 0.160 0 0
1 80 ARG QG 56 no 80.0 98.1 0.820 0.836 0.016 6 0 no 0.257 0 0
1 81 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 81 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 83 MET QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 TRP QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 90 HIS QB 9 no 100.0 91.6 0.489 0.534 0.045 12 4 no 0.248 0 0
1 91 TRP QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 92 GLN QG 20 no 100.0 0.0 0.000 0.036 0.036 10 4 no 0.248 0 0
1 93 SER QB 53 no 100.0 97.6 0.385 0.394 0.009 6 0 no 0.133 0 0
1 94 VAL QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ASP QB 52 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.122 0 0
1 97 ASP QB 51 no 85.0 94.4 0.016 0.017 0.001 6 0 no 0.109 0 0
1 98 ASP QB 32 no 100.0 0.0 0.000 0.016 0.016 8 0 no 0.117 0 0
1 99 ARG QB 31 no 100.0 100.0 0.085 0.085 0.000 8 0 no 0.000 0 0
1 102 GLU QB 50 no 95.0 100.0 0.051 0.051 0.000 6 0 no 0.000 0 0
1 102 GLU QG 49 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 105 VAL QG 2 yes 100.0 79.4 3.393 4.275 0.883 19 3 yes 1.045 1 20
1 106 ASP QB 30 no 5.0 100.0 0.004 0.004 0.000 8 0 no 0.000 0 0
1 107 PHE QB 14 no 100.0 100.0 0.006 0.006 0.000 10 0 no 0.000 0 0
1 108 VAL QG 119 no 55.0 99.4 0.316 0.318 0.002 1 0 no 0.195 0 0
1 109 PRO QB 5 no 100.0 97.2 0.207 0.213 0.006 16 10 no 0.110 0 0
1 109 PRO QD 41 no 100.0 100.0 0.188 0.188 0.000 8 8 no 0.000 0 0
1 109 PRO QG 11 no 100.0 99.1 0.361 0.364 0.003 12 10 no 0.068 0 0
1 110 ASN QB 29 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.121 0 0
1 113 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 114 GLY QA 78 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.081 0 0
1 116 ARG QB 48 no 100.0 100.0 0.003 0.003 0.000 6 0 no 0.238 0 0
1 117 VAL QG 4 no 100.0 99.6 2.761 2.771 0.011 18 3 no 0.150 0 0
1 118 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 GLU QG 97 no 20.0 100.0 0.057 0.057 0.000 4 2 no 0.003 0 0
1 119 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 119 LEU QD 71 no 100.0 100.0 2.296 2.297 0.001 5 2 no 0.061 0 0
1 122 VAL QG 42 no 100.0 99.9 8.460 8.464 0.005 7 3 no 0.106 0 0
1 123 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 123 LYS QE 122 no 100.0 99.9 1.455 1.456 0.001 1 1 no 0.061 0 0
1 124 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 124 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 125 HIS QB 27 no 100.0 0.0 0.000 0.014 0.014 8 0 no 0.122 0 0
1 126 ARG QB 47 no 100.0 98.7 0.435 0.441 0.006 6 0 no 0.098 0 0
1 126 ARG QG 46 no 100.0 100.0 0.196 0.196 0.000 6 0 no 0.000 0 0
1 127 HIS QB 8 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.112 0 0
1 128 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 132 TRP QB 26 yes 100.0 100.0 0.180 0.180 0.000 8 0 no 0.000 0 0
1 133 ASN QB 45 no 60.0 88.0 0.045 0.051 0.006 6 0 no 0.108 0 0
1 134 ILE QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 HIS QB 6 no 40.0 29.4 0.109 0.369 0.261 14 0 yes 1.010 2 11
1 136 LYS QB 75 no 100.0 0.0 0.000 0.023 0.023 4 0 no 0.142 0 0
1 136 LYS QG 44 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.054 0 0
1 138 LEU QB 12 no 100.0 80.9 0.365 0.451 0.086 11 6 no 0.270 0 0
1 138 LEU QD 1 no 100.0 95.2 1.436 1.508 0.072 21 6 no 0.270 0 0
1 139 ASP QB 13 no 80.0 99.6 0.426 0.428 0.002 10 0 no 0.133 0 0
1 140 GLY QA 103 no 85.0 71.6 0.002 0.003 0.001 2 0 no 0.084 0 0
1 143 PRO QB 102 no 70.0 90.2 0.019 0.021 0.002 2 0 no 0.140 0 0
1 144 GLY QA 74 no 10.0 33.8 0.001 0.002 0.001 4 0 no 0.070 0 0
1 145 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 147 LEU QB 43 no 100.0 96.0 0.181 0.188 0.007 6 0 no 0.096 0 0
1 147 LEU QD 66 no 100.0 91.5 0.085 0.093 0.008 5 0 no 0.125 0 0
1 150 PHE QB 25 no 100.0 100.0 0.000 0.000 0.000 9 0 no 0.049 0 0
1 152 ASN QB 72 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.122 0 0
1 153 VAL QG 24 no 100.0 100.0 3.260 3.262 0.001 9 0 no 0.060 0 0
stop_
save_
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