NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
369882 |
1biv   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1biv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 21.2
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.9
_Stereo_assign_list.Model_count 5
_Stereo_assign_list.Total_e_low_states 5.802
_Stereo_assign_list.Total_e_high_states 52.282
_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 G Q2 52 no 100.0 99.5 1.694 1.702 0.008 1 0 no 0.143 0 0
1 1 G Q5' 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 2 G Q2 51 no 100.0 99.3 2.017 2.032 0.015 1 0 no 0.183 0 0
1 3 C Q4 42 no 100.0 99.6 2.834 2.846 0.012 2 0 no 0.194 0 0
1 5 C Q4 50 no 100.0 98.2 1.821 1.854 0.033 1 0 no 0.371 0 0
1 6 G Q2 49 no 100.0 99.0 1.397 1.411 0.014 1 0 no 0.195 0 0
1 6 G Q5' 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 U Q5' 16 no 100.0 99.8 0.076 0.077 0.000 6 1 no 0.029 0 0
1 8 G Q2 41 no 100.0 99.7 1.431 1.435 0.004 2 0 no 0.118 0 0
1 8 G Q5' 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 A Q6 9 no 100.0 97.5 1.699 1.741 0.043 10 3 no 0.239 0 0
1 11 G Q2 47 no 100.0 99.6 1.772 1.779 0.007 1 0 no 0.147 0 0
1 12 C Q4 24 no 100.0 98.5 1.629 1.654 0.025 4 0 no 0.212 0 0
1 14 C Q5' 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 U Q5' 39 no 20.0 99.9 0.038 0.038 0.000 2 0 no 0.016 0 0
1 18 A Q6 31 no 100.0 99.2 2.546 2.566 0.020 3 0 no 0.229 0 0
1 19 G Q2 38 no 100.0 98.5 1.555 1.578 0.023 2 0 no 0.209 0 0
1 20 C Q4 7 no 100.0 98.9 2.275 2.302 0.026 12 4 no 0.220 0 0
1 22 C Q4 4 no 100.0 89.7 3.303 3.683 0.381 16 8 no 0.389 0 0
1 22 C Q5' 46 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.064 0 0
1 23 C Q4 21 no 100.0 94.6 2.015 2.130 0.115 5 3 no 0.389 0 0
1 23 C Q5' 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 G Q2 37 no 100.0 99.3 1.436 1.446 0.010 2 0 no 0.171 0 0
1 25 A Q6 36 no 100.0 98.9 3.255 3.291 0.037 2 0 no 0.319 0 0
1 26 G Q2 44 no 100.0 98.7 1.691 1.712 0.022 1 0 no 0.214 0 0
1 26 G Q5' 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 C Q4 35 no 100.0 98.9 3.160 3.196 0.036 2 0 no 0.412 0 0
1 28 C Q4 34 no 100.0 97.8 2.748 2.809 0.061 2 0 no 0.311 0 0
2 3 PRO QB 17 no 80.0 0.4 0.014 3.520 3.507 6 2 yes 2.575 5 8
2 3 PRO QD 13 no 60.0 13.3 0.018 0.135 0.117 8 4 no 0.561 0 1
2 3 PRO QG 27 no 40.0 52.3 0.013 0.025 0.012 4 2 no 0.305 0 0
2 4 ARG QB 12 yes 80.0 74.4 0.360 0.485 0.124 9 5 no 0.348 0 0
2 4 ARG QD 2 yes 80.0 57.9 0.471 0.813 0.342 18 7 no 0.655 0 1
2 4 ARG QG 18 no 100.0 100.0 0.016 0.016 0.000 6 4 no 0.217 0 0
2 5 PRO QB 19 no 60.0 85.3 0.013 0.015 0.002 5 2 no 0.266 0 0
2 5 PRO QD 8 yes 100.0 47.6 0.196 0.413 0.216 11 7 no 0.294 0 0
2 5 PRO QG 29 no 100.0 38.1 0.008 0.022 0.014 4 3 no 0.199 0 0
2 6 ARG QD 1 yes 100.0 79.6 0.192 0.241 0.049 19 6 no 0.199 0 0
2 7 GLY QA 10 no 100.0 69.8 0.076 0.109 0.033 9 0 no 0.540 0 1
2 9 ARG QB 5 yes 100.0 84.5 0.243 0.287 0.045 14 6 no 0.225 0 0
2 9 ARG QD 20 no 100.0 35.0 0.039 0.111 0.072 5 3 no 0.415 0 0
2 9 ARG QG 28 yes 100.0 89.6 0.227 0.253 0.026 4 3 no 0.161 0 0
2 10 GLY QA 3 yes 100.0 99.6 0.994 0.998 0.004 16 0 no 0.116 0 0
2 11 LYS QB 30 no 100.0 100.0 0.005 0.005 0.000 3 0 no 0.079 0 0
2 12 GLY QA 14 yes 100.0 100.0 0.667 0.667 0.000 7 0 no 0.040 0 0
2 13 ARG QB 23 no 100.0 100.0 0.016 0.016 0.000 4 0 no 0.000 0 0
2 13 ARG QD 11 yes 80.0 85.4 0.332 0.388 0.057 9 1 no 0.291 0 0
2 13 ARG QG 26 no 100.0 100.0 0.003 0.003 0.000 4 1 no 0.119 0 0
2 14 ARG QG 33 yes 80.0 95.0 1.502 1.582 0.080 2 0 no 0.443 0 0
2 15 ILE QG 6 no 100.0 59.3 0.239 0.402 0.164 13 0 no 0.532 0 1
2 16 ARG QG 15 no 60.0 77.6 0.021 0.027 0.006 6 0 no 0.350 0 0
2 17 ARG QG 22 yes 100.0 91.2 0.423 0.464 0.041 4 0 no 0.232 0 0
stop_
save_
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