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 |
|
|
541585 |
2loz   |
17364 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2loz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_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 10
_Stereo_assign_list.Total_e_low_states 0.290
_Stereo_assign_list.Total_e_high_states 111.864
_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 6 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QB 70 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 7 LEU QD 41 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.052 0 0
1 9 ARG QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ARG QG 49 no 100.0 100.0 2.336 2.337 0.000 5 0 no 0.051 0 0
1 15 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.024 0 0
1 16 VAL QG 117 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.098 0 0
1 17 LEU QD 6 no 0.0 0.0 0.000 0.014 0.014 18 6 no 0.175 0 0
1 19 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 VAL QG 5 no 100.0 100.0 17.090 17.097 0.007 22 2 no 0.091 0 0
1 23 GLU QB 25 no 100.0 99.7 1.447 1.451 0.004 8 0 no 0.107 0 0
1 23 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.017 0 0
1 25 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 25 GLU QG 48 no 100.0 99.5 0.641 0.644 0.003 5 0 no 0.113 0 0
1 26 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LEU QB 11 no 100.0 99.9 1.616 1.617 0.001 14 4 no 0.059 0 0
1 27 LEU QD 1 no 100.0 99.9 13.043 13.059 0.016 41 16 no 0.127 0 0
1 30 PRO QB 114 no 100.0 99.8 1.953 1.958 0.005 2 0 no 0.085 0 0
1 30 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLN QB 15 no 100.0 100.0 2.126 2.127 0.000 12 5 no 0.028 0 0
1 31 GLN QE 30 no 100.0 99.6 0.789 0.793 0.003 8 4 no 0.110 0 0
1 31 GLN QG 120 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.043 0 0
1 33 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 35 ARG QB 12 no 100.0 99.1 0.637 0.643 0.006 13 5 no 0.127 0 0
1 35 ARG QD 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.039 0 0
1 37 SER QB 113 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.059 0 0
1 41 LEU QD 2 no 100.0 99.7 12.295 12.331 0.036 32 5 no 0.236 0 0
1 42 SER QB 38 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.097 0 0
1 43 CYS QB 24 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.139 0 0
1 44 SER QB 112 no 0.0 0.0 0.000 0.018 0.018 2 0 no 0.194 0 0
1 45 PRO QB 111 no 100.0 99.7 0.717 0.719 0.002 2 0 no 0.074 0 0
1 45 PRO QG 122 no 100.0 100.0 0.973 0.973 0.000 1 0 no 0.000 0 0
1 46 ARG QB 79 no 100.0 100.0 1.671 1.671 0.000 3 0 no 0.016 0 0
1 46 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ARG QG 67 no 100.0 99.9 2.650 2.653 0.003 4 0 no 0.085 0 0
1 47 PRO QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 49 PRO QB 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.052 0 0
1 49 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 PRO QG 13 no 100.0 99.9 0.439 0.440 0.001 12 3 no 0.070 0 0
1 51 VAL QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.034 0 0
1 53 HIS QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 55 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLN QB 27 no 100.0 100.0 1.149 1.149 0.000 8 2 no 0.052 0 0
1 59 GLN QE 42 no 100.0 99.9 1.237 1.238 0.001 6 2 no 0.057 0 0
1 60 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 63 LEU QB 78 no 100.0 99.9 1.175 1.176 0.001 3 0 no 0.091 0 0
1 67 GLN QE 47 no 100.0 99.8 0.168 0.168 0.000 5 0 no 0.047 0 0
1 67 GLN QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LYS QE 18 no 100.0 99.5 1.036 1.041 0.005 10 4 no 0.127 0 0
1 69 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LEU QD 7 no 100.0 0.0 0.000 0.004 0.004 16 4 no 0.112 0 0
1 72 PHE QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 75 HIS QB 103 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0
1 76 TYR QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 77 PRO QD 77 no 100.0 99.8 1.433 1.436 0.003 3 0 no 0.092 0 0
1 77 PRO QG 62 no 100.0 100.0 2.586 2.586 0.000 4 0 no 0.016 0 0
1 78 VAL QG 10 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.052 0 0
1 79 ASN QB 61 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
1 79 ASN QD 101 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.105 0 0
1 80 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 81 ILE QG 20 no 100.0 100.0 1.818 1.818 0.000 9 0 no 0.036 0 0
1 83 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 84 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 SER QB 100 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.170 0 0
1 87 ASP QB 99 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.116 0 0
1 88 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 PRO QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 89 GLN QB 73 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.115 0 0
1 89 GLN QE 17 no 100.0 99.4 0.852 0.857 0.005 10 2 no 0.125 0 0
1 89 GLN QG 59 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
1 91 ARG QD 72 no 100.0 0.0 0.000 0.009 0.009 4 2 no 0.264 0 0
1 92 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 93 TRP QB 32 no 100.0 100.0 0.378 0.378 0.000 7 1 no 0.000 0 0
1 95 ASN QB 22 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.057 0 0
1 96 PRO QB 96 no 100.0 100.0 0.253 0.253 0.000 2 0 no 0.000 0 0
1 96 PRO QD 57 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0
1 96 PRO QG 71 no 100.0 100.0 0.603 0.603 0.000 4 1 no 0.020 0 0
1 97 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 98 GLY QA 76 no 100.0 100.0 0.209 0.209 0.000 3 0 no 0.000 0 0
1 101 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 LYS QE 95 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0
1 102 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 104 PHE QB 54 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.149 0 0
1 105 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 PHE QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 VAL QG 3 no 100.0 100.0 18.788 18.794 0.006 27 2 no 0.095 0 0
1 109 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 LYS QE 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 109 LYS QG 53 no 10.0 0.0 0.000 0.003 0.003 4 0 no 0.110 0 0
1 111 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 113 SER QB 9 no 100.0 97.5 0.825 0.846 0.021 14 2 no 0.175 0 0
1 114 PRO QD 36 no 100.0 99.9 0.938 0.939 0.001 6 0 no 0.053 0 0
1 114 PRO QG 121 no 100.0 100.0 1.045 1.045 0.000 1 0 no 0.014 0 0
1 116 GLU QB 26 no 100.0 99.8 1.554 1.556 0.003 8 2 no 0.111 0 0
1 116 GLU QG 88 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.108 0 0
1 117 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 117 ASN QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.042 0 0
1 119 CYS QB 16 no 100.0 0.0 0.000 0.004 0.004 10 2 no 0.082 0 0
1 120 HIS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 LEU QD 4 no 100.0 99.8 8.896 8.913 0.017 26 2 no 0.205 0 0
1 125 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.024 0 0
1 127 PRO QG 85 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.121 0 0
1 130 PRO QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 VAL QG 35 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.139 0 0
1 140 LYS QB 46 no 100.0 100.0 2.242 2.242 0.000 5 0 no 0.000 0 0
1 140 LYS QG 75 no 100.0 99.9 3.123 3.127 0.004 3 0 no 0.099 0 0
1 142 LEU QB 50 no 90.0 98.7 0.268 0.271 0.003 4 0 no 0.121 0 0
1 142 LEU QD 21 no 0.0 0.0 0.000 0.010 0.010 8 0 no 0.137 0 0
1 143 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 144 GLY QA 83 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.105 0 0
1 145 GLN QB 31 no 100.0 97.9 0.572 0.584 0.012 7 0 no 0.212 0 0
1 145 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 146 ARG QD 33 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.162 0 0
1 146 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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