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 |
|
|
500988 |
2l8y   |
17431 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l8y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_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 0.148
_Stereo_assign_list.Total_e_high_states 91.329
_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 19 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 19 PRO QD 71 no 56.0 97.2 0.027 0.028 0.001 6 0 no 0.105 0 0
1 19 PRO QG 98 no 100.0 99.7 1.024 1.028 0.004 3 2 no 0.152 0 0
1 20 VAL QG 2 no 100.0 100.0 3.038 3.038 0.000 25 11 no 0.033 0 0
1 21 ARG QB 32 no 72.0 88.5 0.025 0.028 0.003 10 2 no 0.180 0 0
1 21 ARG QD 77 no 52.0 91.3 0.053 0.058 0.005 5 2 no 0.192 0 0
1 21 ARG QG 70 no 32.0 89.6 0.004 0.004 0.000 6 0 no 0.075 0 0
1 22 ILE QG 75 no 76.0 100.0 0.204 0.204 0.000 5 0 no 0.014 0 0
1 23 TYR QB 35 no 24.0 100.0 0.011 0.011 0.000 10 4 no 0.000 0 0
1 25 ASN QB 36 no 100.0 99.4 0.203 0.204 0.001 10 5 no 0.070 0 0
1 27 GLU QB 74 no 96.0 99.9 2.150 2.153 0.003 6 3 no 0.132 0 0
1 28 GLU QB 65 no 100.0 100.0 1.152 1.152 0.000 7 2 no 0.042 0 0
1 28 GLU QG 31 no 100.0 96.7 0.118 0.122 0.004 11 7 no 0.132 0 0
1 29 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 LEU QD 3 no 100.0 100.0 0.287 0.287 0.000 25 12 no 0.000 0 0
1 30 VAL QG 21 no 100.0 100.0 0.808 0.808 0.000 12 1 no 0.000 0 0
1 32 LYS QB 30 no 100.0 99.8 0.890 0.891 0.001 11 6 no 0.084 0 0
1 32 LYS QD 18 no 100.0 99.6 1.877 1.885 0.008 13 4 no 0.121 0 0
1 32 LYS QG 76 no 16.0 97.7 0.003 0.003 0.000 5 1 no 0.044 0 0
1 33 PRO QB 93 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.047 0 0
1 33 PRO QD 80 no 32.0 100.0 0.011 0.011 0.000 5 3 no 0.000 0 0
1 34 PHE QB 9 no 100.0 99.9 3.341 3.345 0.004 18 6 no 0.105 0 0
1 35 ARG QB 48 no 100.0 99.6 1.173 1.177 0.004 9 4 no 0.156 0 0
1 35 ARG QD 81 no 56.0 99.8 0.195 0.195 0.000 5 4 no 0.065 0 0
1 35 ARG QG 86 no 88.0 99.8 0.786 0.787 0.001 4 1 no 0.119 0 0
1 36 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 37 LEU QB 61 no 100.0 100.0 1.575 1.576 0.001 7 0 no 0.072 0 0
1 37 LEU QD 1 no 96.0 99.9 1.126 1.127 0.001 27 11 no 0.065 0 0
1 38 GLY QA 44 no 100.0 99.7 0.717 0.719 0.002 9 2 no 0.132 0 0
1 39 GLU QB 46 no 32.0 79.9 0.014 0.017 0.003 9 3 no 0.132 0 0
1 39 GLU QG 41 no 92.0 98.8 0.014 0.015 0.000 9 1 no 0.062 0 0
1 40 VAL QG 7 no 100.0 100.0 1.054 1.054 0.000 20 2 no 0.000 0 0
1 41 SER QB 20 no 100.0 100.0 1.547 1.547 0.001 13 5 no 0.112 0 0
1 42 GLY QA 14 no 96.0 98.9 0.115 0.116 0.001 14 8 no 0.069 0 0
1 43 ASP QB 28 no 100.0 100.0 1.702 1.702 0.001 11 4 no 0.065 0 0
1 44 SER QB 39 no 92.0 86.1 0.014 0.016 0.002 9 0 no 0.083 0 0
1 45 CYS QB 108 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 GLN QB 67 no 60.0 95.2 0.012 0.012 0.001 7 3 no 0.079 0 0
1 46 GLN QG 66 no 100.0 99.9 2.245 2.248 0.003 7 3 no 0.101 0 0
1 48 SER QB 84 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 49 ASN QB 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 ASN QD 106 no 100.0 99.5 0.003 0.003 0.000 1 0 no 0.169 0 0
1 50 GLN QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLN QE 101 no 88.0 100.0 0.627 0.627 0.000 2 0 no 0.042 0 0
1 51 ASP QB 60 no 48.0 99.2 0.024 0.024 0.000 7 0 no 0.052 0 0
1 52 SER QB 79 no 100.0 99.7 1.272 1.276 0.004 5 3 no 0.139 0 0
1 53 PRO QD 78 no 88.0 73.4 0.003 0.004 0.001 5 3 no 0.139 0 0
1 54 PRO QB 64 no 96.0 100.0 0.796 0.796 0.000 7 2 no 0.049 0 0
1 54 PRO QD 90 no 100.0 100.0 2.249 2.250 0.001 4 4 no 0.090 0 0
1 54 PRO QG 68 no 12.0 74.3 0.003 0.004 0.001 7 5 no 0.075 0 0
1 55 SER QB 50 no 100.0 97.7 0.934 0.956 0.022 8 0 no 0.278 0 0
1 56 ILE QG 73 no 64.0 100.0 0.855 0.855 0.000 6 2 no 0.026 0 0
1 57 PRO QB 92 no 100.0 100.0 1.439 1.439 0.000 3 0 no 0.000 0 0
1 57 PRO QD 59 no 100.0 100.0 0.006 0.006 0.000 7 0 no 0.105 0 0
1 57 PRO QG 91 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 60 ARG QB 22 no 100.0 100.0 0.001 0.001 0.000 12 2 no 0.111 0 0
1 60 ARG QD 16 no 60.0 97.1 0.091 0.093 0.003 13 2 no 0.111 0 0
1 60 ARG QG 38 no 100.0 100.0 1.580 1.580 0.000 9 0 no 0.043 0 0
1 61 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 61 LYS QE 97 no 100.0 99.7 1.730 1.735 0.005 3 2 no 0.209 0 0
1 61 LYS QG 52 no 100.0 99.9 2.569 2.571 0.002 8 1 no 0.073 0 0
1 62 ARG QB 29 no 100.0 99.8 0.077 0.077 0.000 11 5 no 0.035 0 0
1 62 ARG QD 63 no 100.0 99.9 2.474 2.477 0.003 7 2 no 0.135 0 0
1 62 ARG QG 57 no 100.0 99.4 0.362 0.365 0.002 7 0 no 0.155 0 0
1 63 MET QB 45 no 100.0 99.9 0.498 0.498 0.001 9 3 no 0.054 0 0
1 63 MET QG 40 no 100.0 96.3 0.058 0.061 0.002 9 1 no 0.071 0 0
1 64 GLN QB 27 no 100.0 100.0 0.529 0.530 0.000 11 2 no 0.026 0 0
1 64 GLN QG 19 no 100.0 99.5 1.471 1.478 0.007 13 5 no 0.209 0 0
1 65 ILE QG 43 no 100.0 100.0 2.630 2.631 0.001 9 2 no 0.060 0 0
1 66 ASN QB 24 no 100.0 100.0 0.005 0.005 0.000 12 4 no 0.106 0 0
1 66 ASN QD 72 no 88.0 88.3 0.007 0.008 0.001 6 2 no 0.064 0 0
1 68 SER QB 11 no 60.0 76.9 0.026 0.034 0.008 16 6 no 0.152 0 0
1 69 LYS QB 83 no 100.0 99.7 0.160 0.160 0.000 4 0 no 0.070 0 0
1 69 LYS QE 89 no 100.0 100.0 2.276 2.276 0.000 4 3 no 0.053 0 0
1 69 LYS QG 42 no 24.0 100.0 0.514 0.514 0.000 9 2 no 0.033 0 0
1 70 MET QB 17 no 72.0 99.6 0.076 0.077 0.000 13 3 no 0.053 0 0
1 70 MET QG 69 no 100.0 99.9 1.240 1.242 0.002 6 0 no 0.084 0 0
1 71 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 73 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ASN QD 82 no 100.0 100.0 0.744 0.744 0.000 4 0 no 0.052 0 0
1 75 VAL QG 8 no 100.0 100.0 4.799 4.799 0.000 18 5 no 0.029 0 0
1 76 LEU QB 13 no 100.0 99.9 0.853 0.854 0.001 14 8 no 0.052 0 0
1 76 LEU QD 4 no 100.0 100.0 2.572 2.572 0.000 24 8 no 0.000 0 0
1 77 LEU QB 37 no 100.0 99.9 1.665 1.667 0.002 9 0 no 0.074 0 0
1 77 LEU QD 26 no 88.0 100.0 0.636 0.636 0.000 11 2 no 0.000 0 0
1 78 HIS QB 56 no 100.0 100.0 0.133 0.133 0.000 7 0 no 0.019 0 0
1 79 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 CYS QB 51 no 32.0 99.8 0.031 0.031 0.000 8 1 no 0.026 0 0
1 81 GLU QB 87 no 84.0 98.1 0.077 0.079 0.001 4 2 no 0.113 0 0
1 81 GLU QG 95 no 36.0 99.0 0.021 0.022 0.000 3 1 no 0.040 0 0
1 82 VAL QG 5 no 100.0 100.0 14.708 14.708 0.000 22 11 no 0.038 0 0
1 84 SER QB 88 no 80.0 99.8 2.057 2.062 0.004 4 3 no 0.170 0 0
1 87 PRO QD 55 no 72.0 99.9 0.045 0.046 0.000 7 0 no 0.024 0 0
1 89 CYS QB 34 no 92.0 99.9 0.353 0.354 0.000 10 4 no 0.050 0 0
1 90 TYR QB 49 no 96.0 94.4 0.089 0.094 0.005 8 0 no 0.199 0 0
1 91 ARG QB 96 no 40.0 100.0 0.170 0.170 0.000 3 2 no 0.020 0 0
1 91 ARG QD 47 no 60.0 98.6 0.182 0.185 0.003 9 4 no 0.170 0 0
1 91 ARG QG 54 no 40.0 99.4 0.664 0.668 0.004 8 6 no 0.100 0 0
1 92 GLN QB 23 no 96.0 100.0 0.620 0.620 0.000 12 4 no 0.053 0 0
1 92 GLN QE 104 no 40.0 99.9 0.060 0.060 0.000 2 2 no 0.039 0 0
1 94 VAL QG 10 no 96.0 99.9 0.925 0.926 0.001 17 9 no 0.112 0 0
1 95 CYS QB 15 no 92.0 100.0 0.162 0.162 0.000 13 2 no 0.011 0 0
1 96 ILE QG 33 no 96.0 99.9 0.161 0.161 0.000 10 3 no 0.036 0 0
1 97 GLY QA 62 no 100.0 100.0 0.002 0.002 0.000 7 2 no 0.110 0 0
1 98 SER QB 25 no 100.0 100.0 3.064 3.065 0.001 12 6 no 0.050 0 0
1 100 LEU QB 53 no 60.0 99.2 0.022 0.023 0.000 8 3 no 0.052 0 0
1 100 LEU QD 6 no 100.0 100.0 0.416 0.416 0.000 21 5 no 0.000 0 0
1 101 ASN QB 12 no 100.0 100.0 1.848 1.848 0.000 16 7 no 0.038 0 0
stop_
save_
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