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 |
|
|
648421 |
6uju   |
30678 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6uju
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_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 15
_Stereo_assign_list.Total_e_low_states 4.996
_Stereo_assign_list.Total_e_high_states 353.715
_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 81 no 86.7 99.2 0.745 0.751 0.006 1 0 no 0.175 0 0
1 13 VAL QG 12 no 100.0 99.8 11.752 11.772 0.020 6 1 no 0.203 0 0
1 16 LEU QD 9 no 100.0 99.7 15.046 15.095 0.049 7 1 no 0.241 0 0
1 19 LEU QD 18 no 100.0 99.9 16.024 16.046 0.023 5 0 no 0.276 0 0
1 22 VAL QG 27 no 100.0 99.7 5.596 5.614 0.018 4 0 no 0.349 0 0
1 25 VAL QG 63 no 86.7 86.9 0.014 0.016 0.002 2 0 no 0.310 0 0
1 26 LEU QD 17 no 100.0 99.4 6.839 6.881 0.042 5 0 no 0.278 0 0
1 28 LEU QB 62 no 100.0 0.0 0.000 0.088 0.088 2 0 no 0.661 0 2
1 28 LEU QD 30 no 100.0 98.6 3.733 3.784 0.051 4 1 no 0.340 0 0
1 29 VAL QG 6 no 93.3 97.1 7.288 7.502 0.214 7 0 no 0.724 0 2
1 32 VAL QG 3 no 100.0 96.6 14.764 15.290 0.526 9 1 no 0.663 0 8
1 34 GLN QB 61 no 100.0 0.0 0.000 0.066 0.066 2 0 no 0.628 0 1
1 39 LEU QD 80 no 80.0 98.2 3.113 3.170 0.057 1 0 no 0.727 0 1
1 73 VAL QG 79 no 80.0 86.6 0.207 0.239 0.032 1 0 no 0.288 0 0
1 74 ASN QD 60 no 0.0 0.0 0.000 0.104 0.104 2 0 no 0.454 0 0
1 77 LEU QD 39 no 100.0 96.2 2.212 2.300 0.087 3 0 no 0.795 0 2
1 79 LEU QD 42 no 100.0 99.5 4.541 4.564 0.023 3 2 no 0.277 0 0
1 83 ASP QB 33 no 100.0 0.0 0.000 0.070 0.070 4 2 no 0.607 0 2
1 84 LEU QD 26 no 100.0 99.8 6.293 6.303 0.011 4 0 no 0.221 0 0
1 87 LEU QD 38 no 100.0 99.7 8.794 8.820 0.026 3 0 no 0.269 0 0
1 95 LEU QD 59 no 80.0 97.5 0.502 0.515 0.013 2 0 no 0.273 0 0
1 99 LEU QD 78 no 33.3 95.5 0.108 0.113 0.005 1 0 no 0.248 0 0
1 100 LEU QD 58 no 100.0 99.8 2.126 2.130 0.004 2 0 no 0.201 0 0
1 102 VAL QG 77 no 26.7 77.7 0.028 0.036 0.008 1 0 no 0.257 0 0
1 106 VAL QG 76 no 33.3 67.8 0.060 0.089 0.029 1 0 no 0.340 0 0
1 108 LEU QD 57 no 100.0 99.9 2.370 2.372 0.002 2 0 no 0.144 0 0
1 109 LEU QD 25 no 100.0 98.5 5.578 5.662 0.083 4 0 no 0.580 0 1
2 3 LEU QD 75 no 53.3 98.4 0.590 0.600 0.010 1 0 no 0.238 0 0
2 13 VAL QG 11 no 100.0 100.0 11.653 11.659 0.006 6 1 no 0.191 0 0
2 16 LEU QD 8 no 100.0 99.5 14.164 14.235 0.072 7 1 no 0.517 0 1
2 19 LEU QD 16 no 100.0 99.6 17.770 17.840 0.071 5 0 no 0.513 0 1
2 22 VAL QG 24 no 93.3 98.6 5.025 5.098 0.074 4 0 no 0.629 0 2
2 25 VAL QG 56 no 73.3 24.3 0.020 0.081 0.061 2 0 no 0.467 0 0
2 26 LEU QD 15 no 100.0 99.5 5.979 6.010 0.030 5 0 no 0.244 0 0
2 28 LEU QB 55 no 100.0 0.0 0.000 0.079 0.079 2 0 no 0.655 0 1
2 28 LEU QD 29 no 100.0 98.3 3.050 3.101 0.052 4 1 no 0.354 0 0
2 29 VAL QG 5 no 100.0 97.1 7.706 7.934 0.229 7 0 no 0.809 0 2
2 32 VAL QG 2 no 100.0 96.5 13.131 13.601 0.470 9 1 no 0.580 0 7
2 34 GLN QB 54 no 100.0 0.0 0.000 0.143 0.143 2 0 no 0.621 0 6
2 39 LEU QD 74 no 66.7 99.7 0.798 0.801 0.002 1 0 no 0.114 0 0
2 73 VAL QG 73 no 66.7 88.4 0.446 0.504 0.059 1 0 no 0.501 0 1
2 74 ASN QD 53 no 0.0 0.0 0.000 0.095 0.095 2 0 no 0.370 0 0
2 77 LEU QD 37 no 100.0 98.1 2.567 2.615 0.049 3 0 no 0.766 0 1
2 79 LEU QD 41 no 93.3 99.8 9.610 9.631 0.021 3 2 no 0.340 0 0
2 83 ASP QB 32 no 100.0 0.0 0.000 0.048 0.048 4 2 no 0.648 0 1
2 84 LEU QD 23 no 100.0 99.9 4.233 4.238 0.005 4 0 no 0.159 0 0
2 87 LEU QD 36 no 93.3 99.8 7.807 7.823 0.016 3 0 no 0.325 0 0
2 95 LEU QD 52 no 100.0 96.5 0.317 0.328 0.012 2 0 no 0.334 0 0
2 99 LEU QD 72 no 93.3 99.2 0.385 0.388 0.003 1 0 no 0.184 0 0
2 100 LEU QD 51 no 100.0 99.9 2.347 2.351 0.004 2 0 no 0.161 0 0
2 102 VAL QG 71 no 33.3 63.4 0.027 0.043 0.016 1 0 no 0.360 0 0
2 106 VAL QG 70 no 13.3 73.4 0.030 0.040 0.011 1 0 no 0.338 0 0
2 108 LEU QD 50 no 100.0 99.8 3.271 3.276 0.005 2 0 no 0.234 0 0
2 109 LEU QD 22 no 100.0 99.1 4.828 4.872 0.043 4 0 no 0.367 0 0
3 3 LEU QD 69 no 86.7 99.8 1.150 1.153 0.003 1 0 no 0.179 0 0
3 13 VAL QG 10 no 100.0 99.8 12.402 12.428 0.026 6 1 no 0.236 0 0
3 16 LEU QD 7 no 100.0 99.4 12.174 12.244 0.070 7 1 no 0.383 0 0
3 19 LEU QD 14 no 100.0 99.8 15.639 15.675 0.036 5 0 no 0.248 0 0
3 22 VAL QG 21 no 93.3 98.7 4.613 4.675 0.062 4 0 no 0.497 0 0
3 25 VAL QG 49 no 93.3 64.7 0.059 0.091 0.032 2 0 no 0.505 0 1
3 26 LEU QD 13 no 100.0 99.5 6.179 6.209 0.030 5 0 no 0.250 0 0
3 28 LEU QB 48 no 100.0 0.0 0.000 0.067 0.067 2 0 no 0.534 0 1
3 28 LEU QD 28 no 100.0 98.9 3.014 3.047 0.033 4 1 no 0.379 0 0
3 29 VAL QG 4 no 100.0 95.1 6.458 6.793 0.335 7 0 no 0.808 0 5
3 32 VAL QG 1 no 100.0 96.4 14.791 15.349 0.558 9 1 no 0.606 0 8
3 34 GLN QB 47 no 100.0 0.0 0.000 0.108 0.108 2 0 no 0.603 0 2
3 39 LEU QD 68 no 66.7 99.7 1.391 1.396 0.005 1 0 no 0.195 0 0
3 73 VAL QG 67 no 66.7 89.6 0.106 0.119 0.012 1 0 no 0.234 0 0
3 74 ASN QD 46 no 0.0 0.0 0.000 0.104 0.104 2 0 no 0.425 0 0
3 77 LEU QD 35 no 100.0 99.6 2.673 2.684 0.010 3 0 no 0.297 0 0
3 79 LEU QD 40 no 100.0 99.9 8.744 8.755 0.011 3 2 no 0.223 0 0
3 83 ASP QB 31 no 100.0 0.0 0.000 0.011 0.011 4 2 no 0.223 0 0
3 84 LEU QD 20 no 100.0 99.9 6.664 6.668 0.004 4 0 no 0.178 0 0
3 87 LEU QD 34 no 100.0 99.8 7.834 7.853 0.019 3 0 no 0.205 0 0
3 95 LEU QD 45 no 60.0 95.9 0.207 0.216 0.009 2 0 no 0.302 0 0
3 99 LEU QD 66 no 33.3 72.9 0.051 0.069 0.019 1 0 no 0.244 0 0
3 100 LEU QD 44 no 100.0 99.9 2.974 2.977 0.003 2 0 no 0.097 0 0
3 102 VAL QG 65 no 6.7 16.0 0.003 0.019 0.016 1 0 no 0.288 0 0
3 106 VAL QG 64 no 46.7 99.8 0.132 0.132 0.000 1 0 no 0.058 0 0
3 108 LEU QD 43 no 100.0 99.9 3.901 3.903 0.003 2 0 no 0.103 0 0
3 109 LEU QD 19 no 100.0 98.3 4.074 4.144 0.069 4 0 no 0.393 0 0
stop_
save_
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