NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
560490 |
2m3v   |
18228 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m3v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_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 20
_Stereo_assign_list.Total_e_low_states 0.329
_Stereo_assign_list.Total_e_high_states 130.603
_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 9 PRO QB 112 no 100.0 99.2 0.270 0.272 0.002 2 0 no 0.151 0 0
1 9 PRO QD 85 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.079 0 0
1 16 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 16 GLN QE 14 no 100.0 99.5 0.734 0.738 0.004 14 2 no 0.103 0 0
1 16 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 VAL QG 60 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.093 0 0
1 19 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 20 PRO QB 88 no 100.0 100.0 1.698 1.698 0.000 3 0 no 0.057 0 0
1 20 PRO QD 45 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.061 0 0
1 20 PRO QG 83 no 100.0 100.0 2.920 2.921 0.001 4 0 no 0.049 0 0
1 23 ASN QB 22 no 100.0 99.6 0.362 0.364 0.002 12 0 no 0.067 0 0
1 24 LEU QB 13 no 100.0 99.9 1.193 1.194 0.001 14 0 no 0.046 0 0
1 24 LEU QD 35 no 100.0 0.0 0.000 0.013 0.013 10 0 no 0.169 0 0
1 26 ARG QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 29 PRO QB 110 no 100.0 100.0 1.947 1.947 0.000 2 0 no 0.044 0 0
1 29 PRO QG 109 no 100.0 100.0 1.611 1.611 0.000 2 0 no 0.046 0 0
1 31 LEU QB 15 no 100.0 99.8 6.201 6.213 0.012 14 4 no 0.187 0 0
1 31 LEU QD 9 no 100.0 0.0 0.000 0.004 0.004 16 6 no 0.112 0 0
1 32 TYR QB 16 no 100.0 97.3 0.184 0.189 0.005 13 1 no 0.114 0 0
1 34 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ASN QD 21 no 100.0 99.9 2.539 2.541 0.003 12 0 no 0.138 0 0
1 42 VAL QG 23 no 100.0 0.0 0.000 0.006 0.006 12 2 no 0.120 0 0
1 44 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 45 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.034 0 0
1 47 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 48 LEU QB 33 no 100.0 99.9 1.280 1.281 0.001 10 0 no 0.074 0 0
1 48 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 GLN QB 42 no 100.0 98.8 0.204 0.207 0.002 9 3 no 0.096 0 0
1 50 VAL QG 49 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.004 0 0
1 53 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 54 VAL QG 32 no 100.0 0.0 0.000 0.006 0.006 10 0 no 0.213 0 0
1 60 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.048 0 0
1 62 ARG QB 82 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0
1 64 TRP QB 81 no 100.0 100.0 0.621 0.621 0.000 4 0 no 0.000 0 0
1 65 LEU QB 18 no 100.0 100.0 1.441 1.441 0.000 13 3 no 0.041 0 0
1 65 LEU QD 1 no 100.0 100.0 23.854 23.863 0.009 51 10 no 0.120 0 0
1 66 GLY QA 102 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.155 0 0
1 70 VAL QG 2 no 100.0 100.0 14.283 14.283 0.001 23 3 no 0.051 0 0
1 72 VAL QG 56 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.119 0 0
1 73 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 HIS QB 36 no 100.0 99.4 1.895 1.905 0.011 10 2 no 0.200 0 0
1 81 ARG QB 64 no 100.0 99.0 0.660 0.667 0.007 6 2 no 0.186 0 0
1 82 VAL QG 20 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.102 0 0
1 83 ASP QB 54 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.156 0 0
1 87 VAL QG 53 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.106 0 0
1 88 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 SER QB 31 no 100.0 98.9 2.528 2.556 0.029 10 0 no 0.191 0 0
1 90 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.084 0 0
1 91 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 LEU QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.096 0 0
1 93 GLN QE 46 no 100.0 99.8 1.252 1.254 0.002 8 2 no 0.117 0 0
1 94 LEU QD 11 no 100.0 99.9 6.281 6.286 0.006 15 2 no 0.113 0 0
1 95 GLN QE 17 no 100.0 99.9 0.991 0.992 0.001 13 3 no 0.050 0 0
1 95 GLN QG 4 no 100.0 99.7 4.169 4.180 0.011 22 7 no 0.141 0 0
1 98 GLU QB 61 no 75.0 99.8 0.527 0.528 0.001 6 1 no 0.063 0 0
1 98 GLU QG 65 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.067 0 0
1 101 GLY QA 41 no 100.0 100.0 0.845 0.845 0.000 9 2 no 0.012 0 0
1 102 PRO QB 87 no 100.0 100.0 1.237 1.237 0.001 3 0 no 0.042 0 0
1 102 PRO QD 25 no 100.0 99.9 3.195 3.198 0.003 12 5 no 0.142 0 0
1 102 PRO QG 113 no 20.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 103 VAL QG 8 no 100.0 0.0 0.000 0.018 0.018 16 4 no 0.157 0 0
1 104 LEU QB 39 no 100.0 100.0 1.653 1.654 0.000 9 1 no 0.065 0 0
1 105 MET QB 48 no 100.0 100.0 1.772 1.772 0.000 7 0 no 0.016 0 0
1 105 MET QG 27 no 100.0 65.0 0.000 0.000 0.000 11 4 no 0.010 0 0
1 106 HIS QB 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.146 0 0
1 113 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 LEU QD 3 no 90.0 0.0 0.000 0.007 0.007 22 2 no 0.098 0 0
1 117 PHE QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 MET QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 TYR QB 7 no 100.0 100.0 1.861 1.861 0.000 17 0 no 0.073 0 0
1 122 ARG QB 5 no 100.0 99.6 2.763 2.774 0.010 19 6 no 0.144 0 0
1 124 VAL QG 29 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.054 0 0
1 125 VAL QG 6 no 100.0 0.0 0.000 0.005 0.005 18 4 no 0.141 0 0
1 126 GLN QB 24 no 100.0 99.9 2.364 2.365 0.001 12 3 no 0.066 0 0
1 126 GLN QE 12 no 100.0 98.6 1.005 1.019 0.014 15 9 no 0.155 0 0
1 126 GLN QG 50 no 100.0 95.9 0.934 0.974 0.040 7 1 no 0.313 0 0
1 127 GLY QA 68 no 100.0 99.9 1.333 1.334 0.001 5 1 no 0.058 0 0
1 128 TRP QB 26 no 100.0 100.0 1.198 1.198 0.000 11 1 no 0.053 0 0
1 129 ASP QB 28 no 100.0 0.0 0.000 0.016 0.016 10 0 no 0.183 0 0
1 131 GLN QB 76 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 131 GLN QE 63 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.106 0 0
1 134 LEU QB 40 no 100.0 99.9 3.072 3.074 0.003 9 2 no 0.106 0 0
1 135 GLU QB 75 no 95.0 0.0 0.000 0.008 0.008 4 0 no 0.159 0 0
1 135 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 137 MET QB 67 no 100.0 100.0 0.444 0.444 0.000 5 0 no 0.000 0 0
1 139 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 139 ARG QG 43 no 100.0 100.0 2.034 2.035 0.001 8 0 no 0.070 0 0
1 142 PHE QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 150 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 154 TYR QB 10 no 100.0 100.0 4.675 4.677 0.002 15 2 no 0.101 0 0
1 155 VAL QG 19 no 100.0 99.9 8.691 8.701 0.010 12 0 no 0.156 0 0
1 157 GLY QA 66 no 100.0 100.0 1.590 1.590 0.000 5 0 no 0.011 0 0
1 159 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 160 VAL QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 163 LEU QB 51 no 100.0 100.0 1.130 1.130 0.000 6 0 no 0.039 0 0
1 163 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 165 LEU QB 38 no 100.0 100.0 4.646 4.647 0.001 9 1 no 0.063 0 0
1 169 ASN QD 37 no 100.0 99.3 1.506 1.516 0.010 9 1 no 0.145 0 0
1 174 PRO QB 69 no 100.0 99.9 2.681 2.684 0.003 5 2 no 0.178 0 0
1 175 SER QB 62 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.178 0 0
1 177 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 190 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
1 190 LEU QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 192 ARG QB 90 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.117 0 0
1 193 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 9:53:10 AM GMT (wattos1)