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 |
|
|
501087 |
2l28   |
17125 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l28
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 123
_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 25
_Stereo_assign_list.Total_e_low_states 0.009
_Stereo_assign_list.Total_e_high_states 251.993
_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 4 LEU QD 37 no 96.0 100.0 2.095 2.096 0.000 7 0 no 0.033 0 0
1 7 GLN QE 108 no 92.0 99.9 0.010 0.010 0.000 2 0 no 0.010 0 0
1 7 GLN QG 88 no 100.0 100.0 2.261 2.261 0.000 3 0 no 0.009 0 0
1 8 ASP QB 122 no 48.0 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
1 9 ARG QB 36 no 100.0 99.7 0.127 0.127 0.000 7 0 no 0.080 0 0
1 10 ASP QB 107 no 52.0 100.0 0.051 0.051 0.000 2 0 no 0.005 0 0
1 11 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 LEU QD 29 no 72.0 100.0 0.402 0.402 0.000 8 0 no 0.014 0 0
1 15 LYS QB 121 no 44.0 100.0 0.098 0.098 0.000 1 0 no 0.010 0 0
1 15 LYS QG 120 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.006 0 0
1 24 PRO QB 119 no 12.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 24 PRO QG 118 no 32.0 100.0 0.047 0.047 0.000 1 0 no 0.003 0 0
1 29 TYR QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLN QE 109 no 28.0 99.9 0.071 0.072 0.000 2 1 no 0.050 0 0
1 33 GLN QG 117 no 24.0 100.0 0.147 0.147 0.000 1 0 no 0.017 0 0
1 36 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ILE QG 86 no 100.0 29.9 0.000 0.000 0.000 3 0 no 0.020 0 0
1 40 VAL QG 12 no 100.0 100.0 4.743 4.743 0.000 14 1 no 0.017 0 0
1 41 VAL QG 5 no 100.0 100.0 32.661 32.661 0.000 23 2 no 0.019 0 0
1 42 GLY QA 23 no 100.0 100.0 1.947 1.947 0.000 9 1 no 0.023 0 0
1 43 ARG QB 41 no 96.0 100.0 0.145 0.145 0.000 7 3 no 0.013 0 0
1 43 ARG QD 74 no 96.0 100.0 1.420 1.420 0.000 4 1 no 0.012 0 0
1 44 ARG QB 123 no 100.0 100.0 0.983 0.983 0.000 1 1 no 0.023 0 0
1 47 GLU QB 52 no 100.0 100.0 0.561 0.561 0.000 6 0 no 0.010 0 0
1 50 PRO QB 56 no 72.0 100.0 0.204 0.204 0.000 6 2 no 0.019 0 0
1 50 PRO QD 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 PRO QG 115 no 76.0 100.0 0.030 0.030 0.000 1 0 no 0.000 0 0
1 51 LYS QB 63 no 100.0 100.0 0.780 0.780 0.000 5 2 no 0.019 0 0
1 54 LEU QB 32 no 100.0 100.0 0.187 0.187 0.000 8 4 no 0.020 0 0
1 54 LEU QD 40 no 100.0 100.0 3.108 3.108 0.000 7 2 no 0.000 0 0
1 55 PRO QB 90 no 100.0 100.0 0.223 0.223 0.000 3 1 no 0.000 0 0
1 55 PRO QD 26 no 100.0 100.0 0.148 0.148 0.000 9 6 no 0.018 0 0
1 56 GLU QB 104 no 100.0 100.0 0.257 0.257 0.000 2 0 no 0.000 0 0
1 56 GLU QG 114 no 56.0 100.0 0.063 0.063 0.000 1 0 no 0.000 0 0
1 57 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 59 ASN QB 62 no 76.0 100.0 0.196 0.196 0.000 5 2 no 0.000 0 0
1 59 ASN QD 39 no 96.0 100.0 0.286 0.286 0.000 7 2 no 0.007 0 0
1 60 VAL QG 15 no 100.0 100.0 7.293 7.293 0.000 12 0 no 0.009 0 0
1 61 VAL QG 2 no 100.0 100.0 25.094 25.094 0.000 30 8 no 0.024 0 0
1 62 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 64 HIS QB 85 no 100.0 100.0 0.363 0.363 0.000 3 0 no 0.022 0 0
1 65 GLN QE 51 no 100.0 100.0 1.985 1.985 0.000 6 0 no 0.027 0 0
1 66 GLU QB 72 no 100.0 100.0 1.028 1.028 0.000 4 0 no 0.002 0 0
1 68 TYR QB 55 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.008 0 0
1 69 GLN QB 58 no 100.0 96.5 0.121 0.125 0.004 5 0 no 0.080 0 0
1 69 GLN QE 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 72 GLY QA 84 no 100.0 100.0 0.172 0.172 0.000 3 0 no 0.000 0 0
1 74 VAL QG 18 no 100.0 100.0 2.970 2.970 0.000 10 0 no 0.006 0 0
1 75 VAL QG 9 no 100.0 100.0 4.482 4.482 0.000 19 6 no 0.014 0 0
1 76 VAL QG 8 no 100.0 100.0 10.272 10.272 0.000 19 2 no 0.012 0 0
1 77 HIS QB 57 no 100.0 100.0 0.350 0.350 0.000 5 0 no 0.017 0 0
1 82 VAL QG 3 no 100.0 100.0 37.775 37.776 0.000 28 3 no 0.018 0 0
1 83 PHE QB 71 no 100.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 85 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 LYS QG 83 no 100.0 0.1 0.000 0.000 0.000 3 0 no 0.025 0 0
1 88 GLN QE 82 no 100.0 100.0 1.409 1.409 0.000 3 0 no 0.021 0 0
1 89 HIS QB 35 no 100.0 100.0 2.000 2.000 0.000 7 0 no 0.009 0 0
1 90 PRO QB 70 no 100.0 100.0 0.049 0.049 0.000 4 0 no 0.000 0 0
1 90 PRO QD 49 no 100.0 100.0 0.889 0.889 0.000 6 0 no 0.008 0 0
1 90 PRO QG 103 no 100.0 100.0 1.216 1.216 0.000 2 0 no 0.000 0 0
1 92 GLN QE 48 no 100.0 100.0 1.797 1.797 0.000 6 0 no 0.017 0 0
1 92 GLN QG 113 no 4.0 99.6 0.001 0.001 0.000 1 0 no 0.007 0 0
1 94 LEU QB 22 no 100.0 100.0 0.039 0.039 0.000 9 0 no 0.000 0 0
1 96 ILE QG 47 no 100.0 100.0 0.009 0.009 0.000 6 0 no 0.000 0 0
1 98 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 PHE QB 17 no 100.0 100.0 0.411 0.411 0.000 10 0 no 0.008 0 0
1 106 PHE QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 LYS QG 98 no 100.0 100.0 0.242 0.242 0.000 2 0 no 0.000 0 0
1 108 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 109 ASP QB 16 no 100.0 100.0 1.391 1.391 0.000 10 0 no 0.008 0 0
1 110 VAL QG 7 no 100.0 100.0 25.973 25.973 0.000 19 1 no 0.009 0 0
1 111 ASP QB 69 no 100.0 100.0 0.162 0.162 0.000 4 0 no 0.006 0 0
1 113 LEU QB 19 no 100.0 100.0 2.302 2.302 0.000 10 4 no 0.000 0 0
1 113 LEU QD 1 no 100.0 100.0 25.746 25.746 0.000 35 11 no 0.012 0 0
1 114 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 114 LEU QD 10 no 100.0 100.0 12.016 12.016 0.000 16 5 no 0.007 0 0
1 115 VAL QG 4 no 100.0 100.0 5.525 5.525 0.000 27 4 no 0.015 0 0
1 118 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 122 PHE QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 GLU QG 96 no 100.0 100.0 0.765 0.765 0.000 2 0 no 0.010 0 0
1 124 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 ASP QB 95 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 127 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 128 MET QG 94 no 56.0 100.0 0.045 0.045 0.000 2 0 no 0.011 0 0
1 129 ILE QG 80 no 52.0 100.0 0.041 0.041 0.000 3 0 no 0.000 0 0
1 130 PRO QB 93 no 100.0 100.0 0.156 0.156 0.000 2 0 no 0.000 0 0
1 130 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 131 LEU QB 30 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.012 0 0
1 131 LEU QD 6 no 100.0 100.0 11.286 11.286 0.000 23 5 no 0.031 0 0
1 132 ASN QB 61 no 100.0 100.0 0.283 0.283 0.000 5 2 no 0.021 0 0
1 132 ASN QD 31 no 100.0 100.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 133 TRP QB 44 no 100.0 100.0 0.043 0.043 0.000 6 0 no 0.000 0 0
1 134 ASP QB 76 no 60.0 100.0 0.140 0.140 0.000 4 2 no 0.008 0 0
1 135 ASP QB 79 no 100.0 100.0 0.570 0.570 0.000 3 0 no 0.000 0 0
1 136 PHE QB 60 no 56.0 100.0 0.008 0.008 0.000 5 1 no 0.003 0 0
1 138 LYS QB 24 no 100.0 100.0 1.462 1.462 0.000 9 2 no 0.009 0 0
1 138 LYS QD 14 no 100.0 100.0 3.528 3.528 0.000 13 8 no 0.019 0 0
1 138 LYS QE 111 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 138 LYS QG 25 no 100.0 100.0 0.018 0.018 0.000 9 4 no 0.004 0 0
1 140 SER QB 78 no 100.0 100.0 1.302 1.302 0.000 3 0 no 0.025 0 0
1 141 SER QB 91 no 100.0 100.0 1.001 1.001 0.000 3 2 no 0.010 0 0
1 142 ARG QB 112 no 100.0 100.0 0.651 0.651 0.000 1 0 no 0.010 0 0
1 142 ARG QG 65 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 145 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 146 ASP QB 89 no 32.0 100.0 0.007 0.007 0.000 3 1 no 0.004 0 0
1 148 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 148 ASN QD 13 no 100.0 100.0 0.612 0.612 0.000 14 7 no 0.016 0 0
1 149 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 149 PRO QD 38 no 100.0 100.0 0.271 0.271 0.000 7 2 no 0.000 0 0
1 151 LEU QB 43 no 100.0 99.3 0.017 0.017 0.000 7 5 no 0.020 0 0
1 151 LEU QD 11 no 100.0 100.0 2.035 2.035 0.000 15 9 no 0.017 0 0
1 153 HIS QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 155 TYR QB 64 no 96.0 100.0 0.026 0.026 0.000 4 0 no 0.006 0 0
1 156 GLU QB 54 no 100.0 23.1 0.000 0.000 0.000 6 2 no 0.014 0 0
1 158 TRP QB 21 no 100.0 100.0 0.054 0.054 0.000 9 0 no 0.000 0 0
1 159 GLN QB 53 no 100.0 100.0 0.423 0.423 0.000 6 2 no 0.044 0 0
1 159 GLN QE 75 no 100.0 99.7 0.000 0.000 0.000 4 2 no 0.044 0 0
1 159 GLN QG 34 no 100.0 100.0 0.669 0.669 0.000 7 0 no 0.013 0 0
1 160 LYS QG 77 no 96.0 100.0 0.235 0.235 0.000 3 0 no 0.005 0 0
1 161 LYS QG 20 no 100.0 34.0 0.000 0.000 0.000 9 0 no 0.010 0 0
stop_
save_
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