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 |
|
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444067 |
2kgc   |
16201 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kgc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 6.2
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 10.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.130
_Stereo_assign_list.Total_e_high_states 75.587
_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 4 LEU QB 42 no 95.0 98.7 0.830 0.841 0.011 21 12 no 0.383 0 0
1 4 LEU QD 7 no 80.0 31.0 0.123 0.397 0.273 42 24 yes 1.386 1 5
1 5 LEU QB 17 no 60.0 70.2 0.052 0.074 0.022 34 22 no 0.496 0 0
1 5 LEU QD 10 no 85.0 80.0 1.662 2.078 0.416 36 19 yes 1.242 2 10
1 9 ASP QB 45 no 75.0 45.4 0.118 0.259 0.141 20 10 no 0.496 0 0
1 10 LEU QB 27 no 85.0 92.5 0.245 0.265 0.020 29 20 no 0.424 0 0
1 10 LEU QD 5 no 85.0 86.7 1.249 1.441 0.191 49 31 no 0.994 0 4
1 11 ARG QB 40 no 20.0 98.8 0.006 0.006 0.000 21 8 no 0.032 0 0
1 11 ARG QG 55 yes 100.0 99.8 0.139 0.139 0.000 18 8 no 0.000 0 0
1 12 ARG QD 87 no 35.0 19.6 0.000 0.000 0.000 7 4 no 0.050 0 0
1 12 ARG QG 68 no 55.0 67.9 0.018 0.026 0.008 14 7 no 0.196 0 0
1 14 LEU QB 32 no 100.0 99.1 0.301 0.304 0.003 24 15 no 0.350 0 0
1 14 LEU QD 4 no 95.0 87.6 4.760 5.433 0.672 54 27 yes 1.525 3 8
1 15 VAL QG 21 no 100.0 98.3 14.025 14.271 0.246 32 19 no 0.063 0 0
1 16 GLU QB 61 no 100.0 99.0 0.188 0.190 0.002 17 9 no 0.148 0 0
1 16 GLU QG 71 no 100.0 100.0 0.390 0.390 0.000 12 6 no 0.007 0 0
1 17 SER QB 53 no 100.0 100.0 0.000 0.000 0.000 18 4 no 0.046 0 0
1 19 GLY QA 79 no 50.0 96.2 0.133 0.139 0.005 10 4 no 0.245 0 0
1 20 GLU QB 70 no 100.0 47.1 0.002 0.004 0.002 12 4 no 0.148 0 0
1 25 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 LEU QB 60 no 70.0 26.5 0.006 0.024 0.018 17 9 no 0.477 0 0
1 26 LEU QD 18 no 70.0 35.4 0.383 1.084 0.701 33 17 yes 1.461 3 9
1 27 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 29 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 30 PHE QB 28 no 55.0 92.2 0.128 0.139 0.011 27 13 no 0.034 0 0
1 31 LEU QB 11 no 100.0 99.0 0.035 0.036 0.000 36 25 no 0.236 0 0
1 31 LEU QD 1 no 70.0 36.0 0.572 1.588 1.016 59 37 yes 1.387 9 34
1 32 ASP QB 85 no 65.0 28.9 0.000 0.001 0.001 8 3 no 0.138 0 0
1 33 LEU QB 35 no 100.0 100.0 0.116 0.116 0.000 22 10 no 0.001 0 0
1 33 LEU QD 15 yes 85.0 68.2 0.637 0.934 0.297 34 15 yes 1.372 3 6
1 34 ARG QB 22 no 80.0 89.2 0.002 0.002 0.000 32 20 no 0.038 0 0
1 34 ARG QD 57 no 10.0 86.0 0.001 0.001 0.000 18 12 no 0.064 0 0
1 34 ARG QG 49 no 100.0 100.0 0.301 0.301 0.000 19 9 no 0.006 0 0
1 35 PHE QB 38 no 100.0 100.0 1.186 1.186 0.000 21 5 no 0.000 0 0
1 36 GLU QB 73 no 95.0 94.9 0.000 0.000 0.000 11 4 no 0.011 0 0
1 38 ILE QG 25 no 100.0 99.8 0.363 0.363 0.001 29 5 no 0.088 0 0
1 39 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 40 TYR QB 92 no 95.0 99.9 0.670 0.671 0.000 4 2 no 0.071 0 0
1 41 ASP QB 67 no 80.0 86.0 0.116 0.135 0.019 14 2 no 0.377 0 0
1 42 SER QB 69 no 5.0 99.6 0.011 0.011 0.000 12 2 no 0.031 0 0
1 43 LEU QB 46 no 100.0 97.4 0.526 0.540 0.014 20 11 no 0.478 0 0
1 43 LEU QD 65 no 85.0 78.1 0.078 0.100 0.022 15 9 no 0.515 0 1
1 45 LEU QB 47 no 95.0 67.5 0.029 0.043 0.014 20 12 no 0.478 0 0
1 45 LEU QD 6 no 95.0 94.7 11.872 12.531 0.659 43 15 yes 2.173 4 8
1 46 MET QB 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 46 MET QG 77 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.079 0 0
1 47 GLU QB 19 no 100.0 100.0 2.001 2.002 0.001 33 20 no 0.079 0 0
1 47 GLU QG 54 no 90.0 92.8 0.257 0.277 0.020 18 7 no 0.515 0 1
1 51 ARG QB 8 no 65.0 76.2 0.069 0.090 0.021 38 27 no 0.412 0 0
1 51 ARG QD 64 no 90.0 68.8 0.027 0.039 0.012 16 9 no 0.560 0 2
1 51 ARG QG 63 no 95.0 72.3 0.122 0.168 0.047 16 7 no 0.676 0 2
1 52 LEU QB 23 yes 95.0 91.5 1.834 2.005 0.171 31 16 no 0.561 0 1
1 52 LEU QD 3 no 100.0 99.1 6.214 6.267 0.054 58 44 no 0.755 0 1
1 53 GLU QB 51 no 100.0 99.4 0.179 0.180 0.001 19 15 no 0.132 0 0
1 53 GLU QG 16 no 80.0 73.3 0.095 0.129 0.035 34 17 no 0.510 0 1
1 55 ARG QB 29 yes 95.0 94.0 0.135 0.143 0.009 25 13 no 0.183 0 0
1 55 ARG QD 72 no 30.0 93.6 0.012 0.013 0.001 12 8 no 0.102 0 0
1 55 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 15 10 no 0.000 0 0
1 56 TYR QB 48 no 100.0 100.0 0.139 0.139 0.000 19 8 no 0.000 0 0
1 57 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 58 VAL QG 2 no 95.0 94.6 2.339 2.472 0.133 58 32 no 0.770 0 4
1 59 SER QB 76 no 75.0 32.3 0.015 0.046 0.031 10 2 no 0.406 0 0
1 60 ILE QG 39 no 100.0 99.5 0.403 0.405 0.002 21 8 no 0.081 0 0
1 61 PRO QB 30 no 100.0 99.1 0.472 0.477 0.004 24 6 no 0.288 0 0
1 61 PRO QD 36 no 100.0 100.0 0.547 0.547 0.000 22 11 no 0.000 0 0
1 63 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 64 VAL QG 33 no 90.0 88.6 0.205 0.232 0.027 23 11 no 0.476 0 0
1 66 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 67 ARG QB 58 no 90.0 88.7 0.199 0.224 0.025 17 3 no 0.513 0 1
1 67 ARG QG 94 no 60.0 71.7 0.033 0.046 0.013 2 0 no 0.683 0 2
1 68 VAL QG 24 no 90.0 95.2 3.275 3.439 0.164 30 12 no 0.812 0 3
1 69 ASP QB 74 no 30.0 16.7 0.005 0.032 0.027 10 0 no 0.313 0 0
1 71 PRO QB 13 no 100.0 99.9 1.350 1.351 0.001 35 24 no 0.094 0 0
1 71 PRO QD 12 no 100.0 99.6 0.192 0.192 0.001 35 14 no 0.071 0 0
1 71 PRO QG 20 no 40.0 99.6 0.027 0.027 0.000 33 22 no 0.038 0 0
1 72 ARG QB 14 yes 85.0 95.4 0.644 0.674 0.031 35 26 no 0.464 0 0
1 72 ARG QD 50 no 65.0 25.1 0.003 0.013 0.010 19 15 no 0.256 0 0
1 72 ARG QG 37 no 85.0 90.1 0.018 0.020 0.002 22 16 no 0.448 0 0
1 72 ARG QH1 97 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 72 ARG QH2 91 no 25.0 0.1 0.000 0.013 0.013 5 5 no 0.256 0 0
1 73 GLU QB 43 no 80.0 100.0 0.215 0.215 0.000 20 4 no 0.028 0 0
1 73 GLU QG 81 no 95.0 97.2 0.001 0.001 0.000 9 2 no 0.106 0 0
1 74 LEU QB 44 no 100.0 98.7 0.478 0.484 0.006 20 6 no 0.332 0 0
1 74 LEU QD 62 no 60.0 7.2 0.001 0.014 0.013 17 11 no 0.294 0 0
1 75 LEU QB 31 no 100.0 98.4 0.573 0.583 0.010 24 15 no 0.317 0 0
1 75 LEU QD 9 no 65.0 63.8 1.297 2.032 0.735 37 31 no 0.661 0 5
1 76 ASP QB 83 no 35.0 16.8 0.019 0.115 0.096 8 0 yes 1.245 1 3
1 77 LEU QD 41 no 65.0 22.1 0.004 0.017 0.013 21 12 no 0.099 0 0
1 78 ILE QG 52 no 100.0 100.0 0.275 0.275 0.000 18 0 no 0.000 0 0
1 79 ASN QB 59 no 90.0 89.7 0.350 0.390 0.040 17 8 no 0.000 0 0
1 79 ASN QD 26 no 85.0 51.3 0.373 0.726 0.354 29 18 yes 1.396 3 7
1 80 GLY QA 96 no 100.0 100.0 0.259 0.259 0.000 1 0 no 0.000 0 0
1 82 LEU QB 34 no 85.0 82.5 0.191 0.231 0.040 22 9 no 0.343 0 0
1 82 LEU QD 56 yes 95.0 93.7 2.209 2.358 0.149 18 12 yes 1.711 1 1
1 84 GLU QB 78 no 55.0 79.8 0.130 0.163 0.033 10 3 no 0.582 0 1
1 84 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.004 0 0
stop_
save_
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