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 |
|
|
450894 |
2rnb   |
11020 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rnb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_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 0.565
_Stereo_assign_list.Total_e_high_states 70.204
_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 5 MET QG 49 no 95.0 99.3 0.713 0.718 0.005 6 4 no 0.192 0 0
1 6 PRO QB 80 no 100.0 100.0 1.141 1.141 0.000 1 0 no 0.023 0 0
1 6 PRO QD 45 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 8 LEU QD 32 no 85.0 100.0 3.685 3.686 0.001 9 4 no 0.059 0 0
1 10 ASP QB 73 no 25.0 99.7 0.102 0.102 0.000 2 0 no 0.047 0 0
1 12 ASN QB 61 no 90.0 97.3 0.096 0.099 0.003 4 4 no 0.124 0 0
1 12 ASN QD 82 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.028 0 0
1 13 PRO QB 66 no 100.0 99.9 1.644 1.645 0.001 3 0 no 0.086 0 0
1 13 PRO QD 48 no 100.0 97.0 0.151 0.155 0.005 6 3 no 0.124 0 0
1 15 PRO QB 74 no 100.0 89.5 0.006 0.006 0.001 2 1 no 0.045 0 0
1 15 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.045 0 0
1 16 PRO QB 72 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.057 0 0
1 16 PRO QD 67 no 15.0 100.0 0.022 0.022 0.000 3 1 no 0.000 0 0
1 17 GLU QB 65 no 75.0 97.4 0.173 0.177 0.005 3 0 no 0.159 0 0
1 18 SER QB 79 no 85.0 99.7 0.802 0.805 0.003 1 0 no 0.126 0 0
1 19 GLN QB 58 no 85.0 85.8 0.020 0.024 0.003 4 0 no 0.161 0 0
1 19 GLN QE 78 no 55.0 100.0 0.726 0.726 0.000 1 0 no 0.061 0 0
1 20 GLU QB 64 no 45.0 74.8 0.030 0.040 0.010 3 0 no 0.205 0 0
1 20 GLU QG 63 no 30.0 96.9 0.063 0.065 0.002 3 0 no 0.153 0 0
1 21 LYS QB 54 no 40.0 38.3 0.011 0.029 0.018 5 2 no 0.183 0 0
1 21 LYS QG 60 no 60.0 80.1 0.053 0.066 0.013 4 2 no 0.183 0 0
1 22 LYS QB 59 no 100.0 100.0 0.706 0.706 0.000 4 2 no 0.041 0 0
1 23 PRO QB 71 no 100.0 99.8 0.786 0.787 0.001 2 0 no 0.075 0 0
1 23 PRO QD 47 no 55.0 98.9 0.135 0.137 0.002 6 2 no 0.075 0 0
1 24 LEU QB 20 no 100.0 99.6 1.715 1.721 0.007 10 0 no 0.102 0 0
1 24 LEU QD 2 no 50.0 99.8 4.780 4.788 0.007 18 3 no 0.087 0 0
1 25 LYS QG 53 no 55.0 99.6 0.454 0.455 0.002 5 1 no 0.082 0 0
1 26 PRO QB 57 no 100.0 100.0 0.010 0.010 0.000 4 0 no 0.118 0 0
1 26 PRO QD 19 no 40.0 83.5 0.010 0.012 0.002 10 0 no 0.065 0 0
1 27 CYS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 CYS QB 46 no 100.0 65.7 0.004 0.005 0.002 6 2 no 0.095 0 0
1 30 CYS QB 24 no 55.0 91.4 0.034 0.037 0.003 10 2 no 0.075 0 0
1 31 PRO QD 38 no 90.0 96.1 0.154 0.160 0.006 7 1 no 0.126 0 0
1 31 PRO QG 69 no 100.0 100.0 0.122 0.122 0.000 2 0 no 0.000 0 0
1 32 GLU QG 52 no 100.0 99.5 2.595 2.608 0.014 5 1 no 0.153 0 0
1 34 LYS QB 25 no 100.0 99.3 0.673 0.678 0.005 9 0 no 0.077 0 0
1 34 LYS QD 77 no 60.0 99.8 0.302 0.303 0.001 1 0 no 0.061 0 0
1 34 LYS QE 81 no 5.0 99.4 0.002 0.002 0.000 1 1 no 0.015 0 0
1 34 LYS QG 28 no 90.0 99.7 0.671 0.673 0.002 9 1 no 0.066 0 0
1 35 LYS QB 50 no 25.0 87.9 0.093 0.106 0.013 5 0 no 0.154 0 0
1 35 LYS QG 44 no 90.0 95.0 0.017 0.018 0.001 6 0 no 0.083 0 0
1 37 ARG QB 13 no 100.0 100.0 0.001 0.001 0.000 11 2 no 0.045 0 0
1 37 ARG QD 6 no 30.0 79.4 0.013 0.016 0.003 13 5 no 0.084 0 0
1 37 ARG QG 22 no 100.0 99.5 2.466 2.478 0.011 10 1 no 0.157 0 0
1 40 CYS QB 12 no 100.0 100.0 0.007 0.007 0.000 11 2 no 0.067 0 0
1 41 ILE QG 4 no 100.0 100.0 3.007 3.008 0.001 14 4 no 0.053 0 0
1 42 ILE QG 35 no 100.0 99.6 0.119 0.120 0.000 7 0 no 0.031 0 0
1 43 GLU QB 29 no 100.0 98.6 0.637 0.646 0.009 9 2 no 0.160 0 0
1 43 GLU QG 34 no 100.0 99.6 0.281 0.282 0.001 8 2 no 0.064 0 0
1 44 LYS QB 16 no 100.0 94.0 0.293 0.311 0.019 11 5 no 0.196 0 0
1 44 LYS QD 76 no 10.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 44 LYS QE 68 no 65.0 98.8 0.962 0.974 0.012 3 2 no 0.196 0 0
1 44 LYS QG 62 no 35.0 91.7 0.698 0.761 0.063 3 0 no 0.329 0 0
1 45 GLY QA 10 no 100.0 100.0 3.315 3.316 0.001 11 0 no 0.051 0 0
1 46 GLU QB 43 no 45.0 48.8 0.005 0.010 0.005 6 0 no 0.093 0 0
1 47 GLU QB 42 no 100.0 100.0 0.431 0.431 0.000 6 0 no 0.014 0 0
1 47 GLU QG 8 no 100.0 98.0 0.007 0.007 0.000 12 2 no 0.021 0 0
1 48 HIS QB 18 no 100.0 98.9 1.229 1.242 0.014 11 7 no 0.137 0 0
1 49 CYS QB 17 no 100.0 97.3 0.772 0.794 0.022 11 6 no 0.163 0 0
1 50 GLY QA 41 no 100.0 100.0 0.028 0.028 0.000 6 0 no 0.197 0 0
1 52 LEU QB 14 no 100.0 99.7 1.197 1.200 0.004 11 3 no 0.089 0 0
1 52 LEU QD 11 no 100.0 100.0 6.663 6.663 0.000 11 1 no 0.021 0 0
1 53 ILE QG 15 no 100.0 99.9 1.210 1.212 0.002 11 4 no 0.084 0 0
1 54 GLU QB 21 no 100.0 99.1 5.691 5.744 0.054 10 1 no 0.370 0 0
1 54 GLU QG 30 no 70.0 80.8 0.254 0.315 0.060 9 3 no 0.370 0 0
1 56 HIS QB 5 no 100.0 98.0 0.022 0.022 0.000 13 0 no 0.151 0 0
1 57 LYS QB 37 no 100.0 99.6 0.422 0.424 0.002 7 1 no 0.119 0 0
1 57 LYS QE 39 no 60.0 99.4 0.996 1.002 0.006 7 4 no 0.164 0 0
1 57 LYS QG 27 no 100.0 100.0 1.832 1.832 0.000 9 1 no 0.044 0 0
1 58 GLU QB 33 no 100.0 100.0 4.561 4.561 0.001 8 0 no 0.042 0 0
1 58 GLU QG 56 no 90.0 91.1 0.049 0.054 0.005 4 0 no 0.118 0 0
1 59 CYS QB 23 no 100.0 100.0 0.824 0.824 0.000 10 2 no 0.025 0 0
1 60 MET QB 7 no 100.0 99.8 2.379 2.384 0.005 12 1 no 0.089 0 0
1 61 ARG QB 36 no 100.0 91.2 0.341 0.374 0.033 7 1 no 0.205 0 0
1 61 ARG QD 55 no 80.0 99.5 0.348 0.350 0.002 4 0 no 0.172 0 0
1 61 ARG QG 31 no 100.0 94.1 0.097 0.103 0.006 9 4 no 0.106 0 0
1 63 LEU QB 3 no 100.0 95.7 0.373 0.390 0.017 14 3 no 0.127 0 0
1 63 LEU QD 1 no 100.0 99.2 3.691 3.721 0.030 21 4 no 0.168 0 0
1 64 GLY QA 75 no 100.0 100.0 0.083 0.083 0.000 1 0 no 0.013 0 0
1 65 PHE QB 9 no 100.0 95.5 0.565 0.592 0.027 12 6 no 0.168 0 0
1 66 LYS QB 40 no 100.0 99.7 1.032 1.036 0.003 6 0 no 0.101 0 0
1 67 ILE QG 51 no 45.0 78.4 0.038 0.048 0.010 5 1 no 0.236 0 0
stop_
save_
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