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 |
|
|
433801 |
2jve   |
15477 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jve
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_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 0.712
_Stereo_assign_list.Total_e_high_states 65.435
_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 21 MET QB 73 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.017 0 0
1 21 MET QG 81 no 70.0 86.0 0.035 0.040 0.006 2 0 no 0.181 0 0
1 23 LEU QB 53 no 100.0 100.0 0.001 0.001 0.000 6 3 no 0.087 0 0
1 23 LEU QD 11 no 100.0 100.0 2.197 2.197 0.000 16 3 no 0.048 0 0
1 24 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.050 0 0
1 25 CYS QB 60 no 65.0 99.9 0.230 0.230 0.000 5 0 no 0.047 0 0
1 26 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 28 ARG QB 49 no 35.0 100.0 0.009 0.009 0.000 6 0 no 0.000 0 0
1 29 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 29 ASN QD 82 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 30 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 33 ARG QB 28 no 10.0 97.3 0.005 0.006 0.000 10 5 no 0.040 0 0
1 33 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 33 ARG QG 71 no 50.0 89.1 0.034 0.038 0.004 3 0 no 0.192 0 0
1 35 VAL QG 1 no 100.0 99.9 12.683 12.691 0.008 24 4 no 0.169 0 0
1 38 CYS QB 19 no 25.0 48.6 0.017 0.036 0.018 13 8 no 0.192 0 0
1 40 GLU QB 59 no 15.0 77.8 0.020 0.026 0.006 5 0 no 0.145 0 0
1 41 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLN QB 15 no 100.0 99.8 0.501 0.502 0.001 14 7 no 0.083 0 0
1 42 GLN QE 38 no 60.0 92.3 0.213 0.230 0.018 8 3 no 0.236 0 0
1 42 GLN QG 21 no 20.0 85.0 0.050 0.059 0.009 12 2 no 0.252 0 0
1 44 ARG QB 12 no 100.0 0.0 0.000 0.030 0.030 16 10 no 0.237 0 0
1 44 ARG QD 33 no 50.0 98.7 0.277 0.281 0.004 9 6 no 0.161 0 0
1 44 ARG QG 29 no 100.0 23.1 0.002 0.008 0.006 10 6 no 0.162 0 0
1 45 CYS QB 52 no 90.0 97.0 0.138 0.143 0.004 6 2 no 0.169 0 0
1 46 LEU QD 6 no 100.0 99.9 5.671 5.676 0.005 21 8 no 0.216 0 0
1 48 VAL QG 4 no 100.0 99.9 13.682 13.694 0.012 23 3 no 0.219 0 0
1 49 GLN QB 70 no 70.0 98.6 0.343 0.348 0.005 3 0 no 0.147 0 0
1 49 GLN QE 84 no 100.0 100.0 0.005 0.005 0.000 1 0 no 0.229 0 0
1 49 GLN QG 22 no 85.0 74.7 0.143 0.191 0.048 12 4 no 0.194 0 0
1 50 LEU QD 3 no 100.0 99.9 2.012 2.015 0.003 24 10 no 0.146 0 0
1 51 PRO QB 39 no 100.0 100.0 0.000 0.000 0.000 8 4 no 0.025 0 0
1 51 PRO QD 9 no 100.0 99.9 0.157 0.157 0.000 19 8 no 0.031 0 0
1 51 PRO QG 48 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.058 0 0
1 52 TYR QB 58 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 53 SER QB 51 no 0.0 0.0 0.000 0.002 0.002 6 2 no 0.146 0 0
1 55 ILE QG 17 no 100.0 58.5 0.009 0.015 0.006 13 2 no 0.164 0 0
1 56 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLN QE 61 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.007 0 0
1 56 GLN QG 30 no 95.0 41.7 0.000 0.000 0.000 9 1 no 0.022 0 0
1 57 GLU QB 37 no 15.0 59.7 0.018 0.031 0.012 8 3 no 0.196 0 0
1 57 GLU QG 32 no 100.0 99.5 1.745 1.754 0.009 9 2 no 0.134 0 0
1 58 CYS QB 18 no 40.0 92.5 0.329 0.355 0.027 13 8 no 0.236 0 0
1 59 LYS QB 26 no 45.0 97.9 0.216 0.221 0.005 11 8 no 0.216 0 0
1 59 LYS QD 40 no 95.0 21.8 0.001 0.005 0.004 8 5 no 0.167 0 0
1 59 LYS QE 20 no 55.0 86.5 0.092 0.106 0.014 13 9 no 0.196 0 0
1 61 VAL QG 46 no 100.0 99.4 0.159 0.160 0.001 7 3 no 0.065 0 0
1 62 GLN QB 74 no 100.0 100.0 0.025 0.025 0.000 3 1 no 0.411 0 0
1 62 GLN QE 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLN QB 66 no 40.0 99.8 0.165 0.165 0.000 4 0 no 0.066 0 0
1 63 GLN QE 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 CYS QB 7 no 65.0 98.4 0.335 0.341 0.006 20 15 no 0.162 0 0
1 66 GLU QB 65 no 20.0 92.5 0.242 0.261 0.019 4 0 no 0.181 0 0
1 66 GLU QG 47 no 80.0 33.7 0.005 0.015 0.010 6 0 no 0.209 0 0
1 67 VAL QG 8 no 100.0 84.3 0.666 0.790 0.124 19 4 no 0.334 0 0
1 68 LEU QB 13 no 100.0 99.9 0.150 0.150 0.000 14 4 no 0.025 0 0
1 68 LEU QD 10 no 45.0 99.1 0.848 0.855 0.007 17 7 no 0.165 0 0
1 69 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLU QG 24 no 100.0 89.4 0.844 0.944 0.100 11 2 no 0.246 0 0
1 71 VAL QG 5 no 100.0 99.8 10.594 10.611 0.017 23 7 no 0.210 0 0
1 74 ILE QG 35 no 100.0 2.9 0.000 0.002 0.002 8 0 no 0.072 0 0
1 75 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 TYR QB 14 no 100.0 100.0 0.010 0.010 0.000 14 7 no 0.127 0 0
1 77 PRO QB 41 no 70.0 53.5 0.029 0.054 0.025 8 6 no 0.185 0 0
1 77 PRO QD 23 no 100.0 100.0 0.008 0.008 0.000 12 8 no 0.119 0 0
1 77 PRO QG 57 no 100.0 99.7 0.553 0.555 0.002 5 0 no 0.069 0 0
1 79 LYS QB 27 no 90.0 75.7 0.023 0.030 0.007 10 3 no 0.270 0 0
1 79 LYS QE 55 no 100.0 0.0 0.000 0.020 0.020 6 6 no 0.270 0 0
1 79 LYS QG 25 no 100.0 98.9 0.706 0.714 0.008 11 4 no 0.190 0 0
1 80 CYS QB 16 no 40.0 92.6 0.398 0.430 0.032 14 10 no 0.237 0 0
1 81 CYS QB 56 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 82 CYS QB 45 no 60.0 98.9 0.363 0.367 0.004 7 3 no 0.161 0 0
1 83 GLU QB 43 no 95.0 99.5 0.382 0.384 0.002 7 0 no 0.088 0 0
1 84 ASP QB 31 no 100.0 95.9 1.213 1.266 0.052 9 2 no 0.257 0 0
1 85 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.043 0 0
1 85 LEU QD 2 no 100.0 100.0 6.024 6.027 0.003 24 8 no 0.087 0 0
1 87 ASN QB 50 no 60.0 99.2 0.139 0.140 0.001 6 2 no 0.095 0 0
1 87 ASN QD 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 88 ARG QB 42 no 30.0 86.9 0.007 0.008 0.001 7 0 no 0.091 0 0
1 88 ARG QG 34 no 10.0 83.4 0.000 0.000 0.000 8 0 no 0.028 0 0
1 90 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 91 GLN QB 75 no 90.0 54.3 0.000 0.001 0.000 2 0 no 0.083 0 0
stop_
save_
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