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 |
|
|
650768 |
6x4x   |
30755 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6x4x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.568
_Stereo_assign_list.Total_e_high_states 291.883
_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 2 ILE QG 20 no 100.0 100.0 2.726 2.726 0.000 13 7 no 0.004 0 0
1 3 VAL QG 9 no 100.0 100.0 3.993 3.994 0.001 20 9 no 0.048 0 0
1 4 GLU QG 62 no 95.0 98.2 0.138 0.141 0.002 6 1 no 0.131 0 0
1 5 GLN QB 49 no 10.0 0.3 0.000 0.012 0.012 9 4 no 0.212 0 0
1 5 GLN QE 50 no 100.0 98.8 2.225 2.251 0.026 9 8 no 0.253 0 0
1 5 GLN QG 48 no 65.0 88.8 0.137 0.154 0.017 9 4 no 0.253 0 0
1 6 CYS QB 75 no 100.0 98.5 0.705 0.716 0.011 3 0 no 0.135 0 0
1 7 CYS QB 27 no 100.0 99.2 0.054 0.054 0.000 12 5 no 0.263 0 0
1 9 SER QB 35 no 100.0 95.5 1.637 1.714 0.078 11 0 no 0.230 0 0
1 10 ILE QG 34 no 100.0 98.4 1.667 1.694 0.027 11 0 no 0.258 0 0
1 11 CYS QB 67 no 5.0 100.0 0.002 0.002 0.000 5 2 no 0.000 0 0
1 12 SER QB 16 no 100.0 99.6 0.382 0.383 0.001 13 3 no 0.065 0 0
1 13 LEU QB 26 no 100.0 99.1 1.334 1.347 0.013 12 5 no 0.123 0 0
1 13 LEU QD 5 no 100.0 100.0 0.938 0.938 0.000 24 16 no 0.000 0 0
1 14 TYR QD 32 no 100.0 99.6 23.145 23.233 0.088 12 7 no 0.244 0 0
1 14 TYR QE 70 no 100.0 100.0 1.029 1.029 0.000 4 2 no 0.000 0 0
1 15 GLN QB 22 no 100.0 80.7 0.103 0.127 0.025 12 4 no 0.135 0 0
1 15 GLN QE 59 no 100.0 99.1 0.932 0.940 0.008 7 6 no 0.123 0 0
1 15 GLN QG 31 no 100.0 99.9 1.419 1.420 0.001 12 7 no 0.043 0 0
1 16 LEU QB 12 no 100.0 99.6 2.431 2.441 0.010 17 11 no 0.110 0 0
1 16 LEU QD 3 no 100.0 100.0 1.976 1.976 0.000 34 16 no 0.000 0 0
1 17 GLU QB 66 no 100.0 100.0 3.604 3.604 0.000 5 1 no 0.026 0 0
1 17 GLU QG 43 no 100.0 97.3 1.342 1.380 0.038 10 5 no 0.218 0 0
1 18 ASN QB 13 no 100.0 30.1 0.013 0.045 0.031 14 6 no 0.208 0 0
1 18 ASN QD 54 no 100.0 100.0 0.032 0.032 0.000 8 6 no 0.000 0 0
1 19 TYR QB 11 no 100.0 100.0 3.419 3.420 0.001 18 10 no 0.071 0 0
1 19 TYR QD 19 no 100.0 100.0 5.296 5.296 0.000 13 7 no 0.019 0 0
1 19 TYR QE 18 no 100.0 100.0 18.150 18.150 0.000 13 6 no 0.041 0 0
1 20 CYS QB 21 no 100.0 98.2 2.978 3.033 0.056 12 4 no 0.222 0 0
1 21 ASN QB 64 no 100.0 0.0 0.000 0.069 0.069 6 4 no 0.278 0 0
1 21 ASN QD 58 no 100.0 96.3 0.359 0.373 0.014 7 5 no 0.274 0 0
2 1 PHE QB 57 no 100.0 100.0 0.924 0.924 0.000 7 5 no 0.000 0 0
2 1 PHE QD 44 no 100.0 100.0 6.650 6.651 0.001 10 8 no 0.045 0 0
2 1 PHE QE 72 no 100.0 100.0 1.594 1.594 0.000 4 3 no 0.000 0 0
2 2 VAL QG 47 no 100.0 100.0 1.106 1.106 0.000 9 4 no 0.000 0 0
2 3 ASN QB 37 no 75.0 86.9 0.128 0.147 0.019 11 5 no 0.259 0 0
2 3 ASN QD 71 no 40.0 3.9 0.000 0.007 0.006 4 3 no 0.259 0 0
2 4 GLN QB 40 no 100.0 97.3 0.636 0.654 0.018 11 6 no 0.174 0 0
2 4 GLN QE 55 no 100.0 100.0 0.017 0.017 0.000 8 8 no 0.174 0 0
2 4 GLN QG 36 no 100.0 82.7 0.180 0.218 0.038 11 4 no 0.296 0 0
2 5 HIS QB 45 no 100.0 95.2 0.525 0.552 0.026 9 0 no 0.223 0 0
2 6 LEU QB 17 no 55.0 7.8 0.005 0.069 0.063 13 6 no 0.211 0 0
2 6 LEU QD 8 no 100.0 100.0 1.167 1.167 0.000 21 10 no 0.000 0 0
2 7 CYS QB 52 no 100.0 97.8 1.450 1.483 0.033 8 2 no 0.187 0 0
2 8 GLY QA 61 no 100.0 93.5 0.247 0.264 0.017 6 0 no 0.145 0 0
2 9 SER QB 63 no 100.0 100.0 0.172 0.172 0.000 6 2 no 0.000 0 0
2 10 ASP QB 15 no 100.0 98.9 0.435 0.440 0.005 13 3 no 0.082 0 0
2 11 LEU QB 30 no 100.0 97.5 0.236 0.242 0.006 12 7 no 0.099 0 0
2 11 LEU QD 4 no 100.0 100.0 1.698 1.698 0.000 32 17 no 0.000 0 0
2 12 VAL QG 6 no 100.0 100.0 7.886 7.886 0.000 22 12 no 0.000 0 0
2 13 GLU QB 41 no 5.0 5.6 0.002 0.030 0.029 10 2 no 0.159 0 0
2 13 GLU QG 65 no 40.0 95.2 0.104 0.109 0.005 5 0 no 0.178 0 0
2 15 LEU QB 39 no 100.0 100.0 1.902 1.902 0.000 11 6 no 0.000 0 0
2 15 LEU QD 1 no 100.0 93.7 6.690 7.139 0.450 47 30 yes 0.747 0 20
2 16 TYR QB 10 no 100.0 99.1 1.786 1.803 0.016 19 9 no 0.139 0 0
2 16 TYR QD 56 no 100.0 100.0 9.537 9.537 0.000 7 3 no 0.022 0 0
2 16 TYR QE 77 no 100.0 100.0 0.532 0.532 0.000 3 2 no 0.000 0 0
2 17 LEU QB 25 no 100.0 100.0 0.001 0.001 0.000 12 5 no 0.046 0 0
2 17 LEU QD 24 no 100.0 100.0 1.299 1.299 0.000 12 5 no 0.000 0 0
2 18 VAL QG 2 no 100.0 100.0 2.370 2.370 0.000 36 19 no 0.000 0 0
2 19 CYS QB 23 no 100.0 99.8 0.807 0.809 0.001 12 5 no 0.066 0 0
2 20 GLY QA 74 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.059 0 0
2 21 GLU QB 60 no 80.0 53.2 0.003 0.007 0.003 6 0 no 0.120 0 0
2 22 ARG QB 33 no 100.0 94.4 0.140 0.149 0.008 12 8 no 0.271 0 0
2 22 ARG QD 73 no 100.0 99.0 1.697 1.714 0.017 4 4 no 0.152 0 0
2 22 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 23 GLY QA 29 no 45.0 99.7 0.620 0.621 0.002 12 6 no 0.155 0 0
2 24 TYR QB 7 no 100.0 94.6 1.464 1.547 0.083 22 13 no 0.222 0 0
2 24 TYR QD 14 no 100.0 99.9 53.326 53.387 0.061 14 8 no 0.205 0 0
2 24 TYR QE 53 no 100.0 100.0 26.595 26.595 0.000 8 5 no 0.000 0 0
2 25 PHE QB 51 no 30.0 62.6 0.057 0.091 0.034 8 2 no 0.291 0 0
2 25 PHE QD 69 no 100.0 99.1 1.001 1.010 0.009 4 2 no 0.296 0 0
2 26 TYR QB 42 no 100.0 100.0 1.286 1.286 0.000 10 4 no 0.032 0 0
2 26 TYR QD 28 no 100.0 100.0 28.729 28.729 0.000 12 6 no 0.058 0 0
2 26 TYR QE 38 no 100.0 100.0 40.175 40.175 0.000 11 6 no 0.000 0 0
2 28 LYS QB 68 no 45.0 3.7 0.001 0.019 0.018 4 2 no 0.219 0 0
2 29 PRO QB 76 no 100.0 97.4 0.901 0.925 0.024 3 2 no 0.221 0 0
2 29 PRO QD 46 no 100.0 96.7 1.173 1.213 0.040 9 4 no 0.245 0 0
2 29 PRO QG 79 no 100.0 99.6 0.895 0.898 0.004 1 0 no 0.130 0 0
stop_
save_
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