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 |
|
|
451405 |
2roc   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2roc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 4.4
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 31.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 16.549
_Stereo_assign_list.Total_e_high_states 36.835
_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 3 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LEU QD 2 no 100.0 93.3 6.840 7.334 0.494 32 4 no 0.517 0 1
1 12 GLN QE 20 no 100.0 0.0 0.000 0.383 0.383 16 0 no 0.809 0 13
1 14 LEU QD 23 no 100.0 44.5 0.702 1.578 0.876 13 0 yes 1.027 6 17
1 21 LEU QD 12 no 100.0 0.1 0.000 0.440 0.440 21 0 no 0.506 0 1
1 24 GLN QE 28 no 100.0 0.0 0.000 0.552 0.552 10 0 yes 1.138 3 17
1 34 LEU QD 1 no 85.0 46.8 0.851 1.817 0.966 36 4 no 0.599 0 15
1 45 LEU QD 10 yes 85.0 70.0 0.174 0.248 0.074 22 4 no 0.518 0 1
1 48 LEU QD 3 no 90.0 19.4 0.175 0.904 0.729 31 0 yes 0.604 0 17
1 51 VAL QG 19 no 60.0 78.7 0.148 0.188 0.040 17 5 no 0.477 0 0
1 55 VAL QG 21 no 95.0 76.7 1.106 1.442 0.336 15 1 no 0.499 0 0
1 56 GLN QE 22 no 100.0 66.8 1.583 2.372 0.789 13 0 yes 1.182 8 15
1 58 ASN QD 33 no 100.0 0.0 0.000 0.177 0.177 8 0 yes 1.018 1 5
1 64 GLN QE 32 no 100.0 0.0 0.000 0.340 0.340 8 0 yes 0.959 0 10
1 67 LEU QD 18 no 90.0 64.3 1.203 1.871 0.668 18 4 yes 0.645 0 16
1 70 LEU QD 25 no 70.0 53.1 0.371 0.699 0.328 12 4 yes 1.021 5 13
1 74 ASN QD 31 no 100.0 0.0 0.000 0.366 0.366 8 0 no 0.938 0 12
1 78 VAL QG 8 no 95.0 0.0 0.000 0.158 0.158 22 0 no 0.630 0 5
1 84 VAL QG 9 no 100.0 0.0 0.000 0.211 0.211 22 4 no 0.436 0 0
1 86 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 88 VAL QG 17 no 100.0 66.5 1.667 2.506 0.839 20 4 yes 0.947 0 34
1 93 VAL QG 35 no 95.0 0.3 0.002 0.876 0.873 7 0 yes 1.100 9 22
1 95 ASN QD 42 no 0.0 0.0 0.000 0.111 0.111 4 0 no 0.560 0 3
1 100 VAL QG 6 no 40.0 15.6 0.083 0.529 0.446 23 0 no 0.579 0 5
1 102 LEU QD 4 no 65.0 32.0 0.218 0.682 0.464 24 4 no 0.553 0 5
1 109 VAL QG 16 no 90.0 86.4 1.098 1.270 0.173 20 4 no 0.465 0 0
1 113 LEU QD 24 no 100.0 16.7 0.044 0.263 0.219 12 0 no 0.500 0 1
1 116 VAL QG 30 no 100.0 0.0 0.000 0.129 0.129 8 0 no 0.522 0 4
1 117 ASN QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 GLN QE 29 no 0.0 0.0 0.000 1.592 1.592 8 0 yes 1.234 23 27
1 125 LEU QD 15 no 0.0 0.0 0.000 0.130 0.130 20 0 no 0.566 0 6
1 132 VAL QG 27 yes 90.0 50.0 0.126 0.251 0.126 10 0 yes 1.244 1 2
1 133 LEU QD 37 no 100.0 90.8 0.195 0.215 0.020 6 0 no 0.349 0 0
1 134 VAL QG 14 no 25.0 3.8 0.015 0.391 0.377 21 4 no 0.596 0 3
1 141 LEU QD 11 no 95.0 81.4 2.248 2.762 0.514 22 8 no 0.577 0 11
1 142 VAL QG 34 no 85.0 8.8 0.016 0.182 0.166 7 0 no 0.509 0 3
1 144 GLN QE 26 no 100.0 0.0 0.000 0.723 0.723 10 0 yes 1.130 4 17
1 151 VAL QG 7 no 100.0 66.3 0.996 1.503 0.507 22 0 no 0.728 0 11
1 157 GLN QE 41 no 100.0 0.0 0.000 0.101 0.101 4 0 yes 1.084 1 2
1 159 LEU QD 40 no 100.0 0.0 0.000 0.036 0.036 4 0 no 0.485 0 0
2 11 GLN QE 39 no 100.0 0.0 0.000 0.131 0.131 4 0 no 0.542 0 3
2 12 LEU QD 5 no 75.0 62.2 0.428 0.688 0.260 23 0 no 0.570 0 6
2 19 LEU QD 13 no 100.0 0.0 0.000 0.323 0.323 21 4 no 0.573 0 9
2 20 ASN QD 36 no 100.0 0.0 0.000 0.239 0.239 6 0 no 0.646 0 10
2 22 GLN QE 43 no 100.0 0.0 0.000 0.122 0.122 2 0 no 0.708 0 3
stop_
save_
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