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 |
|
|
596128 |
2mvv   |
25287 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mvv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_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 0.148
_Stereo_assign_list.Total_e_high_states 62.836
_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 QB 38 no 100.0 100.0 0.481 0.482 0.000 21 13 no 0.045 0 0
1 4 LEU QD 19 no 100.0 100.0 4.765 4.766 0.001 29 16 no 0.087 0 0
1 5 LEU QB 30 no 100.0 99.9 0.602 0.603 0.001 24 12 no 0.064 0 0
1 5 LEU QD 22 no 100.0 99.4 1.011 1.016 0.006 28 9 no 0.137 0 0
1 8 ASP QB 95 no 50.0 100.0 0.058 0.058 0.000 4 1 no 0.011 0 0
1 9 ASP QB 10 no 95.0 98.5 0.443 0.450 0.007 32 11 no 0.137 0 0
1 10 LEU QB 35 no 100.0 100.0 1.681 1.682 0.000 22 8 no 0.033 0 0
1 10 LEU QD 3 no 100.0 100.0 5.024 5.024 0.000 51 15 no 0.006 0 0
1 11 ARG QD 77 no 25.0 99.8 0.162 0.162 0.000 11 4 no 0.066 0 0
1 11 ARG QG 33 no 5.0 89.2 0.000 0.000 0.000 22 6 no 0.009 0 0
1 12 ARG QB 69 no 80.0 98.6 0.143 0.145 0.002 13 2 no 0.096 0 0
1 12 ARG QD 82 no 5.0 98.3 0.008 0.008 0.000 9 3 no 0.044 0 0
1 12 ARG QG 65 no 5.0 98.3 0.002 0.002 0.000 14 3 no 0.023 0 0
1 14 LEU QB 37 no 95.0 99.9 0.281 0.281 0.000 21 11 no 0.052 0 0
1 14 LEU QD 12 no 100.0 100.0 3.551 3.553 0.001 31 10 no 0.075 0 0
1 15 VAL QG 50 no 100.0 100.0 2.668 2.668 0.000 18 1 no 0.000 0 0
1 16 GLU QB 67 no 100.0 100.0 0.387 0.388 0.000 14 6 no 0.032 0 0
1 16 GLU QG 61 no 50.0 100.0 0.072 0.072 0.000 15 5 no 0.000 0 0
1 17 SER QB 52 no 10.0 97.9 0.003 0.003 0.000 17 3 no 0.025 0 0
1 19 GLY QA 100 no 95.0 81.3 0.000 0.000 0.000 2 0 no 0.017 0 0
1 20 GLU QB 68 no 70.0 99.6 0.090 0.090 0.000 13 2 no 0.068 0 0
1 23 GLY QA 102 no 95.0 30.5 0.000 0.001 0.001 1 0 no 0.162 0 0
1 25 ASP QB 94 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.113 0 0
1 26 LEU QB 63 no 80.0 96.4 0.090 0.093 0.003 15 6 no 0.141 0 0
1 26 LEU QD 14 no 100.0 97.4 0.158 0.162 0.004 31 15 no 0.141 0 0
1 27 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.011 0 0
1 28 GLY QA 90 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.032 0 0
1 29 ASP QB 89 no 50.0 99.5 0.048 0.048 0.000 7 1 no 0.062 0 0
1 30 PHE QB 5 no 100.0 96.9 0.273 0.282 0.009 38 16 no 0.216 0 0
1 31 LEU QB 9 no 100.0 99.9 0.119 0.119 0.000 33 19 no 0.026 0 0
1 31 LEU QD 2 no 100.0 99.6 0.513 0.515 0.002 54 24 no 0.082 0 0
1 32 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 13 6 no 0.025 0 0
1 33 LEU QB 48 no 60.0 96.2 0.425 0.441 0.017 19 10 no 0.179 0 0
1 33 LEU QD 62 no 50.0 66.4 0.020 0.031 0.010 15 6 no 0.216 0 0
1 34 ARG QB 18 no 95.0 97.8 0.063 0.064 0.001 29 15 no 0.158 0 0
1 34 ARG QD 47 no 5.0 83.3 0.000 0.000 0.000 19 10 no 0.016 0 0
1 34 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 20 9 no 0.000 0 0
1 35 PHE QB 36 no 100.0 100.0 0.858 0.858 0.000 21 8 no 0.000 0 0
1 36 GLU QB 74 no 5.0 53.3 0.000 0.000 0.000 11 1 no 0.024 0 0
1 37 ASP QB 51 no 40.0 99.8 0.066 0.066 0.000 18 6 no 0.037 0 0
1 38 ILE QG 20 no 100.0 99.8 0.206 0.206 0.001 28 8 no 0.033 0 0
1 39 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 TYR QB 16 no 75.0 91.4 0.017 0.019 0.002 30 13 no 0.096 0 0
1 41 ASP QB 60 no 90.0 96.9 0.403 0.416 0.013 15 4 no 0.281 0 0
1 42 SER QB 79 no 100.0 98.9 0.201 0.203 0.002 11 6 no 0.154 0 0
1 43 LEU QB 88 no 5.0 100.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 43 LEU QD 72 no 20.0 99.5 0.047 0.047 0.000 12 6 no 0.049 0 0
1 45 LEU QB 41 no 100.0 100.0 2.897 2.898 0.000 20 8 no 0.050 0 0
1 45 LEU QD 1 no 100.0 99.8 5.533 5.542 0.009 57 24 no 0.186 0 0
1 46 MET QB 96 no 100.0 100.0 0.578 0.578 0.000 4 3 no 0.000 0 0
1 46 MET QG 54 no 100.0 99.6 0.441 0.442 0.002 17 6 no 0.108 0 0
1 47 GLU QB 27 no 100.0 100.0 0.965 0.965 0.000 25 13 no 0.023 0 0
1 47 GLU QG 59 no 90.0 99.3 0.036 0.036 0.000 16 7 no 0.049 0 0
1 51 ARG QB 29 no 100.0 100.0 0.000 0.000 0.000 24 11 no 0.034 0 0
1 51 ARG QD 46 no 80.0 99.6 0.240 0.241 0.001 19 9 no 0.068 0 0
1 51 ARG QG 78 no 100.0 100.0 0.000 0.000 0.000 11 6 no 0.007 0 0
1 52 LEU QB 40 no 100.0 100.0 0.102 0.102 0.000 20 7 no 0.000 0 0
1 52 LEU QD 34 no 100.0 100.0 3.790 3.790 0.000 22 8 no 0.033 0 0
1 53 GLU QB 24 no 100.0 99.8 0.679 0.680 0.001 27 11 no 0.074 0 0
1 53 GLU QG 23 no 95.0 99.5 0.023 0.023 0.000 28 10 no 0.046 0 0
1 54 SER QB 97 no 70.0 98.6 0.049 0.049 0.001 3 1 no 0.069 0 0
1 55 ARG QB 25 no 100.0 100.0 0.422 0.422 0.000 26 10 no 0.017 0 0
1 55 ARG QD 64 no 60.0 97.9 0.203 0.208 0.004 15 8 no 0.195 0 0
1 55 ARG QG 42 no 100.0 100.0 0.044 0.044 0.000 20 9 no 0.000 0 0
1 56 TYR QB 21 no 100.0 100.0 0.599 0.599 0.000 28 9 no 0.024 0 0
1 57 GLY QA 103 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.011 0 0
1 58 VAL QG 8 no 100.0 98.9 1.495 1.512 0.017 34 9 no 0.155 0 0
1 59 SER QB 83 no 40.0 99.5 0.002 0.002 0.000 8 0 no 0.010 0 0
1 60 ILE QG 76 no 100.0 100.0 0.000 0.000 0.000 11 4 no 0.003 0 0
1 61 PRO QB 45 no 100.0 100.0 0.806 0.806 0.000 19 7 no 0.000 0 0
1 61 PRO QD 13 no 100.0 99.8 0.205 0.206 0.000 31 14 no 0.056 0 0
1 61 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 63 ASP QB 86 no 10.0 27.8 0.000 0.000 0.000 7 0 no 0.032 0 0
1 64 VAL QG 44 no 100.0 100.0 1.305 1.305 0.001 19 6 no 0.056 0 0
1 66 GLY QA 58 no 70.0 76.1 0.005 0.007 0.002 16 6 no 0.108 0 0
1 67 ARG QB 55 no 55.0 100.0 0.113 0.113 0.000 17 7 no 0.000 0 0
1 67 ARG QD 99 no 10.0 99.4 0.001 0.001 0.000 3 2 no 0.011 0 0
1 67 ARG QG 91 no 20.0 93.0 0.008 0.008 0.001 7 3 no 0.091 0 0
1 68 VAL QG 11 no 100.0 99.8 3.199 3.204 0.005 31 10 no 0.093 0 0
1 69 ASP QB 71 no 95.0 93.9 0.000 0.000 0.000 12 0 no 0.018 0 0
1 71 PRO QB 4 no 100.0 100.0 6.590 6.592 0.002 39 20 no 0.091 0 0
1 71 PRO QD 26 no 55.0 100.0 0.073 0.073 0.000 25 10 no 0.011 0 0
1 71 PRO QG 7 no 100.0 100.0 0.963 0.964 0.000 35 18 no 0.037 0 0
1 72 ARG QB 15 no 100.0 100.0 0.140 0.140 0.000 31 16 no 0.025 0 0
1 72 ARG QD 28 no 100.0 100.0 1.017 1.017 0.000 25 20 no 0.016 0 0
1 72 ARG QG 73 no 90.0 99.8 0.028 0.028 0.000 12 7 no 0.029 0 0
1 73 GLU QB 39 no 100.0 99.9 0.674 0.674 0.001 20 4 no 0.080 0 0
1 73 GLU QG 80 no 20.0 98.9 0.029 0.029 0.000 10 1 no 0.043 0 0
1 74 LEU QB 31 no 100.0 100.0 0.198 0.198 0.000 23 6 no 0.000 0 0
1 74 LEU QD 92 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 75 LEU QB 57 no 100.0 100.0 0.065 0.065 0.000 16 6 no 0.000 0 0
1 75 LEU QD 17 no 100.0 100.0 3.307 3.309 0.002 29 14 no 0.077 0 0
1 76 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 77 LEU QB 75 no 100.0 98.8 0.235 0.238 0.003 11 3 no 0.076 0 0
1 77 LEU QD 98 no 85.0 50.1 0.001 0.003 0.001 3 2 no 0.076 0 0
1 78 ILE QG 49 no 45.0 100.0 0.079 0.079 0.000 18 1 no 0.000 0 0
1 79 ASN QB 32 no 100.0 94.6 0.071 0.075 0.004 23 9 no 0.087 0 0
1 79 ASN QD 6 no 85.0 99.1 0.298 0.301 0.003 37 22 no 0.073 0 0
1 80 GLY QA 93 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LEU QB 53 no 40.0 100.0 0.124 0.124 0.000 17 6 no 0.022 0 0
1 82 LEU QD 56 no 100.0 99.9 0.104 0.104 0.000 16 5 no 0.029 0 0
1 84 GLU QB 66 no 45.0 100.0 0.008 0.008 0.000 14 4 no 0.000 0 0
1 84 GLU QG 81 no 10.0 83.8 0.002 0.003 0.000 9 2 no 0.084 0 0
stop_
save_
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