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 |
|
|
400703 |
1v49   |
5958 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1v49
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 135
_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 1
_Stereo_assign_list.Total_e_low_states 0.272
_Stereo_assign_list.Total_e_high_states 60.917
_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 MET QB 118 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 1 MET QG 117 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 2 PRO QB 130 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 2 PRO QD 113 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 3 SER QB 133 no 100.0 100.0 0.055 0.055 0.000 3 0 no 0.000 0 0
1 4 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 LYS QB 105 no 100.0 88.6 0.069 0.077 0.009 7 0 no 0.094 0 0
1 5 LYS QG 122 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.035 0 0
1 9 GLN QB 92 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 10 ARG QB 73 no 100.0 100.0 0.001 0.001 0.000 9 0 no 0.030 0 0
1 10 ARG QG 121 no 100.0 100.0 0.417 0.417 0.000 5 0 no 0.010 0 0
1 11 ARG QB 37 no 100.0 100.0 0.470 0.470 0.000 13 7 no 0.000 0 0
1 11 ARG QD 69 no 100.0 100.0 0.820 0.820 0.000 10 6 no 0.000 0 0
1 11 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 13 PHE QB 60 no 100.0 0.0 0.000 0.011 0.011 10 0 no 0.107 0 0
1 14 GLU QB 62 no 100.0 99.9 1.526 1.527 0.001 10 3 no 0.028 0 0
1 14 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 15 GLN QB 125 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 17 VAL QG 5 no 100.0 100.0 0.951 0.951 0.000 22 3 no 0.000 0 0
1 19 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 20 VAL QG 1 no 100.0 100.0 3.766 3.766 0.000 32 13 no 0.000 0 0
1 21 ARG QB 56 no 100.0 99.8 1.268 1.271 0.003 11 6 no 0.043 0 0
1 21 ARG QD 70 no 100.0 99.8 0.293 0.294 0.001 10 8 no 0.026 0 0
1 21 ARG QG 23 no 100.0 100.0 0.089 0.089 0.000 15 9 no 0.000 0 0
1 22 LEU QB 65 no 100.0 100.0 2.199 2.199 0.000 10 4 no 0.000 0 0
1 22 LEU QD 47 no 100.0 100.0 2.155 2.155 0.000 12 5 no 0.000 0 0
1 23 ILE QG 51 no 100.0 99.8 1.617 1.620 0.003 11 1 no 0.052 0 0
1 24 ARG QD 55 no 100.0 99.8 1.224 1.226 0.002 11 5 no 0.048 0 0
1 24 ARG QG 67 no 100.0 83.1 0.096 0.116 0.020 10 5 no 0.140 0 0
1 25 GLU QG 132 no 100.0 100.0 0.190 0.190 0.000 3 0 no 0.000 0 0
1 26 GLN QB 34 no 100.0 100.0 0.020 0.020 0.000 13 4 no 0.000 0 0
1 26 GLN QG 53 no 100.0 0.0 0.000 0.003 0.003 11 4 no 0.051 0 0
1 27 HIS QB 13 no 100.0 98.8 1.139 1.153 0.014 17 5 no 0.107 0 0
1 30 LYS QB 46 no 100.0 99.8 2.061 2.064 0.003 12 5 no 0.047 0 0
1 31 ILE QG 10 no 100.0 99.8 1.850 1.852 0.003 18 3 no 0.039 0 0
1 32 PRO QB 104 no 100.0 100.0 0.008 0.008 0.000 7 0 no 0.091 0 0
1 32 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 VAL QG 30 no 100.0 100.0 0.016 0.016 0.000 13 0 no 0.000 0 0
1 34 ILE QG 90 no 100.0 100.0 0.371 0.371 0.000 8 0 no 0.000 0 0
1 35 ILE QG 59 no 100.0 99.2 0.339 0.342 0.003 10 0 no 0.051 0 0
1 36 GLU QB 103 no 100.0 0.0 0.000 0.008 0.008 7 0 no 0.085 0 0
1 37 ARG QB 102 no 100.0 99.2 0.486 0.490 0.004 7 0 no 0.063 0 0
1 38 TYR QB 12 no 100.0 0.0 0.000 0.000 0.000 17 2 no 0.000 0 0
1 39 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.017 0 0
1 40 GLY QA 111 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.048 0 0
1 41 GLU QB 72 no 100.0 100.0 0.051 0.051 0.000 9 0 no 0.000 0 0
1 42 LYS QB 115 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 42 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 43 GLN QB 107 no 100.0 69.0 0.033 0.048 0.015 7 2 no 0.181 0 0
1 43 GLN QG 114 no 100.0 95.6 0.845 0.884 0.039 6 2 no 0.181 0 0
1 44 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.002 0 0
1 44 LEU QD 134 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 45 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 45 PRO QD 123 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 46 VAL QG 120 no 100.0 100.0 0.050 0.050 0.000 5 0 no 0.000 0 0
1 47 LEU QB 44 no 100.0 100.0 2.637 2.637 0.000 12 2 no 0.000 0 0
1 48 ASP QB 110 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.070 0 0
1 49 LYS QD 28 no 100.0 100.0 0.520 0.520 0.000 14 8 no 0.000 0 0
1 49 LYS QE 48 no 100.0 100.0 1.514 1.514 0.000 12 8 no 0.000 0 0
1 49 LYS QG 22 no 100.0 0.0 0.000 0.000 0.000 15 8 no 0.000 0 0
1 51 LYS QB 9 no 100.0 99.7 1.964 1.970 0.006 19 8 no 0.072 0 0
1 51 LYS QE 38 no 100.0 0.0 0.000 0.001 0.001 13 8 no 0.024 0 0
1 51 LYS QG 15 no 100.0 0.0 0.000 0.000 0.000 17 8 no 0.000 0 0
1 52 PHE QB 50 no 100.0 98.0 0.098 0.100 0.002 11 1 no 0.044 0 0
1 53 LEU QB 27 no 100.0 98.9 1.751 1.770 0.020 14 5 no 0.140 0 0
1 53 LEU QD 4 no 100.0 100.0 0.118 0.118 0.000 24 6 no 0.000 0 0
1 54 VAL QG 61 no 100.0 100.0 0.202 0.202 0.000 10 3 no 0.000 0 0
1 55 PRO QB 66 no 100.0 100.0 0.700 0.700 0.000 10 5 no 0.000 0 0
1 55 PRO QD 127 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 55 PRO QG 116 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 56 ASP QB 33 no 100.0 0.0 0.000 0.002 0.002 13 3 no 0.040 0 0
1 57 HIS QB 100 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 58 VAL QG 2 no 100.0 98.9 0.919 0.929 0.010 27 14 no 0.101 0 0
1 59 ASN QB 19 no 100.0 99.5 1.353 1.360 0.007 15 0 no 0.085 0 0
1 60 MET QB 35 no 100.0 0.0 0.000 0.002 0.002 13 6 no 0.039 0 0
1 60 MET QG 11 no 100.0 100.0 0.031 0.031 0.000 18 8 no 0.000 0 0
1 62 GLU QB 64 no 100.0 21.5 0.003 0.014 0.011 10 4 no 0.101 0 0
1 62 GLU QG 108 no 100.0 0.0 0.000 0.007 0.007 7 4 no 0.082 0 0
1 63 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 LEU QD 135 no 100.0 100.0 0.233 0.233 0.000 1 0 no 0.000 0 0
1 64 ILE QG 119 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 65 LYS QB 80 no 100.0 99.6 0.275 0.276 0.001 9 4 no 0.031 0 0
1 65 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 66 ILE QG 89 no 100.0 100.0 0.117 0.117 0.000 8 0 no 0.000 0 0
1 67 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.004 0 0
1 68 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 68 ARG QG 26 no 100.0 98.2 0.707 0.720 0.013 14 4 no 0.113 0 0
1 69 ARG QG 99 no 100.0 100.0 0.088 0.088 0.000 7 0 no 0.000 0 0
1 70 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 70 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 71 LEU QB 81 no 100.0 100.0 0.551 0.551 0.000 9 5 no 0.000 0 0
1 71 LEU QD 7 no 100.0 100.0 0.199 0.199 0.000 20 6 no 0.000 0 0
1 72 GLN QB 131 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.041 0 0
1 73 LEU QD 3 no 100.0 100.0 1.511 1.511 0.000 25 12 no 0.000 0 0
1 74 ASN QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLN QB 20 no 100.0 100.0 1.164 1.164 0.000 15 4 no 0.019 0 0
1 77 GLN QG 45 no 100.0 99.4 0.431 0.434 0.002 12 3 no 0.050 0 0
1 79 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 80 PHE QB 43 no 100.0 99.9 0.721 0.721 0.000 12 2 no 0.021 0 0
1 81 LEU QB 78 no 100.0 100.0 0.022 0.022 0.000 9 4 no 0.000 0 0
1 81 LEU QD 8 no 100.0 100.0 0.049 0.049 0.000 19 6 no 0.000 0 0
1 82 LEU QB 94 no 100.0 100.0 2.849 2.849 0.000 8 2 no 0.000 0 0
1 82 LEU QD 14 no 100.0 100.0 2.243 2.243 0.000 17 8 no 0.000 0 0
1 83 VAL QG 21 no 100.0 100.0 0.892 0.892 0.000 15 8 no 0.000 0 0
1 84 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 85 GLY QA 126 no 100.0 100.0 0.001 0.001 0.000 5 2 no 0.000 0 0
1 86 HIS QB 88 no 100.0 100.0 0.047 0.047 0.000 8 0 no 0.000 0 0
1 87 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 88 MET QB 98 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 89 VAL QG 71 no 100.0 100.0 2.010 2.010 0.000 9 0 no 0.000 0 0
1 91 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.000 0 0
1 92 SER QB 112 no 100.0 100.0 0.526 0.526 0.000 6 1 no 0.000 0 0
1 94 PRO QB 87 no 100.0 100.0 1.636 1.636 0.000 8 0 no 0.000 0 0
1 95 ILE QG 16 no 100.0 100.0 0.161 0.161 0.000 16 0 no 0.000 0 0
1 98 VAL QG 6 no 100.0 98.5 0.427 0.434 0.006 20 5 no 0.066 0 0
1 99 TYR QB 24 no 100.0 0.0 0.000 0.010 0.010 14 0 no 0.100 0 0
1 102 GLU QB 95 no 100.0 100.0 0.060 0.060 0.000 8 4 no 0.000 0 0
1 102 GLU QG 54 no 100.0 100.0 2.707 2.707 0.000 11 5 no 0.000 0 0
1 103 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 13 7 no 0.000 0 0
1 103 LYS QD 18 no 100.0 99.9 1.640 1.642 0.002 16 8 no 0.037 0 0
1 103 LYS QE 29 no 100.0 96.8 0.156 0.161 0.005 14 10 no 0.070 0 0
1 103 LYS QG 68 no 100.0 99.8 0.214 0.214 0.000 10 6 no 0.019 0 0
1 104 ASP QB 40 no 100.0 100.0 0.695 0.695 0.000 12 0 no 0.000 0 0
1 106 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 107 GLY QA 97 no 100.0 100.0 0.020 0.020 0.000 8 5 no 0.000 0 0
1 108 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 109 LEU QB 39 no 100.0 100.0 0.003 0.003 0.000 12 0 no 0.000 0 0
1 110 TYR QB 86 no 100.0 100.0 0.948 0.949 0.000 8 0 no 0.020 0 0
1 111 MET QG 42 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 112 VAL QG 17 no 100.0 100.0 0.002 0.002 0.000 16 2 no 0.000 0 0
1 113 TYR QB 31 no 100.0 98.6 0.488 0.495 0.007 13 2 no 0.083 0 0
1 115 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 116 GLN QB 84 no 100.0 95.1 0.071 0.075 0.004 8 0 no 0.051 0 0
1 117 GLU QG 83 no 100.0 99.7 0.491 0.492 0.001 8 0 no 0.036 0 0
1 119 PHE QB 82 no 100.0 80.5 0.004 0.006 0.001 8 0 no 0.033 0 0
stop_
save_
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