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 |
|
|
408880 |
1z2q   |
6594 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1z2q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_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 21
_Stereo_assign_list.Total_e_low_states 0.435
_Stereo_assign_list.Total_e_high_states 137.661
_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 10 GLN QB 56 no 100.0 98.4 1.240 1.260 0.020 1 0 no 0.232 0 0
1 14 TYR QB 33 no 100.0 98.9 0.612 0.619 0.007 3 0 no 0.098 0 0
1 15 TRP QB 55 no 100.0 100.0 0.644 0.645 0.000 1 0 no 0.044 0 0
1 16 GLN QB 10 no 100.0 100.0 0.657 0.657 0.000 10 3 no 0.043 0 0
1 16 GLN QE 54 no 4.8 99.6 0.043 0.043 0.000 1 0 no 0.033 0 0
1 17 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 18 ASP QB 48 no 66.7 87.1 0.028 0.032 0.004 2 0 no 0.157 0 0
1 19 GLU QB 47 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.090 0 0
1 20 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 PRO QB 53 no 100.0 100.0 0.013 0.013 0.000 1 0 no 0.162 0 0
1 22 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 CYS QB 13 no 100.0 100.0 0.569 0.569 0.000 8 0 no 0.030 0 0
1 25 ASN QB 19 no 100.0 99.9 2.530 2.532 0.002 7 6 no 0.074 0 0
1 29 CYS QB 52 no 100.0 99.8 1.570 1.574 0.004 1 0 no 0.085 0 0
1 31 PHE QB 24 no 100.0 99.9 1.439 1.441 0.001 5 3 no 0.071 0 0
1 35 VAL QG 7 no 100.0 99.5 1.728 1.737 0.008 15 6 no 0.137 0 0
1 37 ARG QB 35 no 9.5 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 37 ARG QD 37 no 47.6 99.6 0.061 0.061 0.000 3 3 no 0.044 0 0
1 37 ARG QG 50 no 100.0 100.0 0.002 0.002 0.000 2 2 no 0.162 0 0
1 38 HIS QB 34 no 85.7 100.0 0.021 0.021 0.000 3 1 no 0.000 0 0
1 39 HIS QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 CYS QB 6 no 100.0 99.4 2.750 2.765 0.015 15 4 no 0.220 0 0
1 41 ARG QB 44 no 14.3 100.0 0.112 0.112 0.000 2 0 no 0.015 0 0
1 42 ASN QB 8 no 100.0 97.6 1.091 1.118 0.027 13 9 no 0.304 0 0
1 42 ASN QD 16 no 100.0 99.3 0.163 0.164 0.001 8 6 no 0.066 0 0
1 43 CYS QB 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 TYR QB 20 no 100.0 99.7 2.520 2.527 0.006 6 4 no 0.113 0 0
1 46 VAL QG 3 no 100.0 99.9 19.119 19.133 0.014 26 9 no 0.261 0 0
1 47 LEU QB 12 no 100.0 100.0 0.501 0.501 0.000 9 7 no 0.000 0 0
1 47 LEU QD 1 no 100.0 99.7 15.107 15.150 0.042 37 20 no 0.247 0 0
1 48 CYS QB 14 no 100.0 99.6 1.867 1.874 0.007 8 3 no 0.137 0 0
1 50 ASP QB 43 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.135 0 0
1 51 CYS QB 15 no 100.0 98.9 0.770 0.779 0.009 8 4 no 0.247 0 0
1 52 SER QB 21 no 100.0 99.9 1.525 1.526 0.001 6 5 no 0.115 0 0
1 53 ARG QB 42 no 100.0 99.2 1.506 1.518 0.012 2 0 no 0.157 0 0
1 54 HIS QB 11 no 47.6 5.1 0.002 0.030 0.029 9 2 no 0.170 0 0
1 55 ARG QB 18 no 100.0 99.6 3.544 3.559 0.015 7 2 no 0.188 0 0
1 58 ILE QG 26 no 100.0 100.0 3.008 3.009 0.001 4 0 no 0.040 0 0
1 59 PRO QB 31 no 100.0 92.9 0.080 0.086 0.006 3 0 no 0.115 0 0
1 59 PRO QD 29 no 100.0 100.0 0.841 0.841 0.000 4 2 no 0.000 0 0
1 60 MET QG 58 no 85.7 100.0 0.374 0.374 0.000 1 1 no 0.000 0 0
1 61 ARG QB 25 no 100.0 99.0 0.117 0.118 0.001 4 0 no 0.061 0 0
1 61 ARG QG 49 no 100.0 0.0 0.000 0.005 0.005 2 2 no 0.147 0 0
1 63 ILE QG 41 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 66 PRO QG 40 no 57.1 100.0 0.063 0.063 0.000 2 0 no 0.016 0 0
1 67 GLU QB 23 no 100.0 0.0 0.000 0.022 0.022 5 0 no 0.190 0 0
1 67 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 68 ARG QB 36 no 100.0 98.3 0.869 0.884 0.015 3 2 no 0.188 0 0
1 69 VAL QG 2 no 100.0 99.9 44.626 44.690 0.065 26 8 no 0.304 0 0
1 70 CYS QB 9 no 100.0 99.1 0.776 0.783 0.007 11 5 no 0.124 0 0
1 73 CYS QB 4 no 100.0 99.7 2.188 2.195 0.008 20 12 no 0.226 0 0
1 75 LEU QB 17 no 100.0 99.2 3.461 3.487 0.026 7 1 no 0.260 0 0
1 75 LEU QD 22 no 100.0 100.0 3.968 3.968 0.000 5 0 no 0.000 0 0
1 77 LEU QB 28 no 100.0 99.2 1.169 1.178 0.009 4 1 no 0.152 0 0
1 77 LEU QD 5 no 100.0 99.9 13.680 13.694 0.014 19 13 no 0.147 0 0
1 78 ARG QB 39 no 23.8 100.0 0.158 0.158 0.000 2 0 no 0.000 0 0
1 78 ARG QD 57 no 9.5 77.5 0.003 0.005 0.001 1 1 no 0.111 0 0
1 78 ARG QG 38 no 33.3 88.0 0.108 0.123 0.015 2 0 no 0.185 0 0
stop_
save_
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