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 |
|
|
613782 |
5mmc   |
34073 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5mmc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.267
_Stereo_assign_list.Total_e_high_states 356.020
_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 LYS QB 66 no 0.0 0.0 0.000 0.004 0.004 6 4 no 0.121 0 0
1 2 PRO QD 65 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.086 0 0
1 3 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 GLU QG 76 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.120 0 0
1 8 HIS QB 85 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.128 0 0
1 9 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 11 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.030 0 0
1 11 ARG QG 74 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 12 GLU QB 41 no 100.0 100.0 0.662 0.662 0.000 10 1 no 0.019 0 0
1 12 GLU QG 46 no 100.0 98.7 0.492 0.499 0.006 9 1 no 0.145 0 0
1 13 LYS QG 28 no 100.0 99.4 1.049 1.055 0.006 14 2 no 0.326 0 0
1 14 ARG QB 36 no 100.0 100.0 1.472 1.472 0.000 13 5 no 0.039 0 0
1 14 ARG QD 61 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.055 0 0
1 14 ARG QG 54 no 100.0 100.0 0.962 0.962 0.000 8 2 no 0.024 0 0
1 15 VAL QG 7 no 100.0 100.0 27.310 27.312 0.002 36 8 no 0.074 0 0
1 16 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ASN QB 48 no 100.0 99.8 0.642 0.643 0.001 9 2 no 0.073 0 0
1 17 ASN QD 43 no 95.0 99.6 1.430 1.435 0.006 10 4 no 0.326 0 0
1 19 VAL QG 8 no 100.0 100.0 19.427 19.436 0.009 35 9 no 0.110 0 0
1 20 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 22 LEU QB 23 no 100.0 99.9 1.046 1.047 0.001 17 7 no 0.057 0 0
1 22 LEU QD 1 no 100.0 100.0 47.011 47.011 0.000 51 20 no 0.035 0 0
1 23 LEU QB 40 no 100.0 100.0 3.104 3.105 0.000 11 4 no 0.038 0 0
1 23 LEU QD 30 no 100.0 99.5 5.017 5.044 0.027 14 4 no 0.241 0 0
1 24 ASP QB 14 no 100.0 0.0 0.000 0.005 0.005 20 4 no 0.158 0 0
1 26 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ARG QG 57 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.105 0 0
1 27 VAL QG 6 no 100.0 99.9 14.361 14.381 0.020 36 8 no 0.489 0 0
1 28 ARG QB 56 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.147 0 0
1 29 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 PRO QB 67 no 100.0 100.0 2.532 2.532 0.000 5 1 no 0.037 0 0
1 31 PRO QD 51 no 100.0 100.0 0.702 0.702 0.000 8 0 no 0.027 0 0
1 31 PRO QG 78 no 100.0 100.0 3.938 3.939 0.001 4 1 no 0.074 0 0
1 34 SER QB 39 no 100.0 97.6 1.643 1.683 0.040 11 2 no 0.160 0 0
1 35 LYS QB 17 no 100.0 100.0 4.249 4.250 0.001 19 7 no 0.082 0 0
1 35 LYS QD 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 35 LYS QE 20 no 75.0 66.4 1.909 2.877 0.967 18 8 yes 1.677 5 19
1 35 LYS QG 18 no 100.0 100.0 1.568 1.569 0.000 19 8 no 0.051 0 0
1 36 VAL QG 5 no 100.0 100.0 29.015 29.017 0.002 36 6 no 0.068 0 0
1 38 PHE QB 32 no 100.0 100.0 2.459 2.459 0.000 13 2 no 0.010 0 0
1 39 LEU QB 13 no 100.0 100.0 1.809 1.809 0.000 22 10 no 0.010 0 0
1 39 LEU QD 3 no 100.0 100.0 16.855 16.857 0.001 45 13 no 0.051 0 0
1 40 LYS QB 25 no 100.0 99.9 2.049 2.050 0.001 16 4 no 0.069 0 0
1 41 SER QB 50 no 0.0 0.0 0.000 0.007 0.007 8 0 no 0.126 0 0
1 42 LYS QB 33 no 100.0 99.6 2.658 2.670 0.011 13 3 no 0.129 0 0
1 44 LEU QB 12 no 100.0 100.0 3.637 3.639 0.001 23 10 no 0.071 0 0
1 44 LEU QD 2 no 100.0 100.0 33.371 33.381 0.010 49 19 no 0.156 0 0
1 45 SER QB 34 no 100.0 99.5 1.894 1.904 0.009 13 4 no 0.156 0 0
1 47 GLU QB 55 no 100.0 100.0 1.560 1.560 0.000 7 2 no 0.060 0 0
1 47 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.030 0 0
1 48 GLU QB 31 no 100.0 100.0 0.958 0.958 0.000 14 6 no 0.000 0 0
1 49 ILE QG 16 no 100.0 100.0 2.275 2.275 0.000 19 7 no 0.030 0 0
1 50 CYS QB 19 no 100.0 100.0 2.119 2.119 0.000 18 3 no 0.000 0 0
1 51 GLU QG 29 no 100.0 98.7 1.481 1.500 0.020 14 3 no 0.156 0 0
1 53 PHE QB 11 no 100.0 100.0 4.763 4.764 0.001 26 10 no 0.046 0 0
1 55 LYS QB 21 no 100.0 99.9 4.264 4.268 0.004 17 5 no 0.175 0 0
1 55 LYS QD 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.041 0 0
1 55 LYS QG 27 no 100.0 99.0 1.815 1.832 0.018 15 3 no 0.229 0 0
1 56 VAL QG 4 no 100.0 99.9 37.774 37.795 0.022 42 15 no 0.164 0 0
1 57 GLY QA 63 no 100.0 100.0 2.003 2.003 0.000 6 4 no 0.009 0 0
1 58 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.004 0 0
1 58 GLN QE 62 no 100.0 99.5 1.720 1.728 0.008 6 3 no 0.103 0 0
1 58 GLN QG 15 no 100.0 100.0 0.868 0.868 0.000 19 6 no 0.021 0 0
1 59 PRO QB 71 no 100.0 99.5 1.322 1.330 0.007 4 0 no 0.139 0 0
1 59 PRO QD 42 no 100.0 100.0 4.235 4.236 0.001 10 2 no 0.048 0 0
1 59 PRO QG 70 no 100.0 99.6 0.374 0.376 0.001 4 0 no 0.062 0 0
1 60 LYS QB 26 no 100.0 100.0 0.718 0.719 0.000 16 5 no 0.041 0 0
1 60 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QE 22 no 100.0 99.9 1.924 1.925 0.002 17 6 no 0.063 0 0
1 60 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 62 LEU QD 10 no 100.0 100.0 17.892 17.893 0.001 29 8 no 0.062 0 0
1 63 ASN QB 38 no 100.0 99.7 1.389 1.393 0.004 11 0 no 0.076 0 0
1 64 GLU QB 47 no 100.0 100.0 0.773 0.773 0.000 9 2 no 0.030 0 0
1 64 GLU QG 69 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.142 0 0
1 65 ILE QG 24 no 100.0 100.0 6.080 6.080 0.000 16 2 no 0.013 0 0
1 66 LYS QE 59 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.078 0 0
1 66 LYS QG 37 no 100.0 99.6 2.431 2.441 0.010 12 1 no 0.150 0 0
1 67 ARG QB 68 no 100.0 100.0 0.981 0.981 0.000 4 0 no 0.000 0 0
1 67 ARG QG 49 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.126 0 0
1 68 ILE QG 45 no 100.0 100.0 2.474 2.474 0.001 9 0 no 0.049 0 0
1 69 LEU QB 35 no 100.0 100.0 1.404 1.404 0.000 13 5 no 0.032 0 0
1 69 LEU QD 9 no 100.0 100.0 16.882 16.883 0.001 35 11 no 0.043 0 0
stop_
save_
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