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 |
|
|
642286 |
6pqm   |
30632 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6pqm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 12.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 12.279
_Stereo_assign_list.Total_e_high_states 777.450
_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 LYS QB 101 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.233 0 0
1 4 GLY QA 94 no 100.0 99.9 0.074 0.074 0.000 3 0 no 0.032 0 0
1 6 VAL QG 13 no 100.0 98.1 12.742 12.989 0.247 33 11 yes 1.141 3 5
1 7 MET QB 100 no 100.0 100.0 0.052 0.052 0.000 2 0 no 0.000 0 0
1 7 MET QG 67 no 100.0 100.0 1.129 1.129 0.000 7 1 no 0.000 0 0
1 8 VAL QG 32 no 100.0 99.9 13.573 13.582 0.009 13 3 no 0.147 0 0
1 9 MET QB 78 no 75.0 39.7 0.020 0.050 0.030 5 1 no 0.033 0 0
1 9 MET QG 42 no 100.0 99.4 1.201 1.208 0.007 11 5 no 0.063 0 0
1 10 SER QB 52 no 100.0 100.0 0.397 0.397 0.000 9 3 no 0.083 0 0
1 11 TYR QB 29 no 100.0 100.0 2.904 2.905 0.001 14 8 no 0.083 0 0
1 11 TYR QD 54 no 100.0 100.0 30.882 30.886 0.004 9 4 no 0.112 0 0
1 11 TYR QE 87 no 100.0 99.9 16.775 16.787 0.012 4 2 no 0.245 0 0
1 13 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QB 56 no 100.0 83.5 0.035 0.042 0.007 8 0 no 0.273 0 0
1 29 GLN QB 48 no 100.0 99.9 0.225 0.226 0.000 10 2 no 0.057 0 0
1 29 GLN QG 23 no 25.0 0.8 0.009 1.125 1.116 15 4 yes 3.110 3 7
1 31 LEU QB 64 no 100.0 100.0 0.808 0.808 0.000 8 5 no 0.000 0 0
1 31 LEU QD 17 no 100.0 99.4 3.709 3.731 0.022 24 14 no 0.179 0 0
1 32 TYR QD 53 no 100.0 100.0 34.143 34.149 0.006 9 4 no 0.261 0 0
1 32 TYR QE 55 no 100.0 100.0 44.803 44.809 0.006 9 5 no 0.148 0 0
1 35 LEU QB 45 no 100.0 99.6 0.555 0.557 0.002 11 6 no 0.144 0 0
1 35 LEU QD 4 no 100.0 100.0 29.228 29.240 0.012 54 23 no 0.135 0 0
1 36 ASP QB 77 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.244 0 0
1 37 VAL QG 5 no 100.0 100.0 32.960 32.970 0.010 52 19 no 0.142 0 0
1 38 PRO QB 50 no 75.0 91.6 0.037 0.041 0.003 9 1 no 0.130 0 0
1 38 PRO QD 20 no 100.0 95.2 0.350 0.368 0.018 22 9 no 0.196 0 0
1 40 PRO QB 93 no 75.0 91.5 0.163 0.178 0.015 3 0 no 0.287 0 0
1 40 PRO QD 35 no 100.0 98.6 1.644 1.667 0.023 12 0 no 0.176 0 0
1 40 PRO QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ILE QG 25 no 100.0 92.3 3.699 4.006 0.307 15 7 yes 0.731 0 14
1 43 VAL QG 14 no 100.0 99.0 17.563 17.736 0.174 28 2 no 0.472 0 0
1 44 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 GLY QA 28 no 100.0 99.9 4.322 4.326 0.004 14 2 no 0.120 0 0
1 47 LYS QB 36 no 60.0 4.9 0.005 0.107 0.101 12 2 no 0.425 0 0
1 47 LYS QD 86 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.111 0 0
1 47 LYS QG 19 no 100.0 99.6 3.766 3.780 0.014 22 9 no 0.174 0 0
1 48 VAL QG 1 no 100.0 99.8 57.101 57.244 0.143 62 24 no 0.477 0 0
1 49 ARG QB 66 no 95.0 98.6 0.104 0.106 0.002 7 0 no 0.113 0 0
1 49 ARG QG 31 no 85.0 87.8 0.663 0.755 0.092 13 3 no 0.591 0 1
1 53 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 53 LEU QD 12 no 100.0 99.9 4.118 4.123 0.005 35 19 no 0.093 0 0
1 54 GLU QB 102 no 95.0 100.0 0.094 0.094 0.000 2 1 no 0.000 0 0
1 54 GLU QG 74 no 0.0 0.0 0.000 0.001 0.001 6 2 no 0.100 0 0
1 56 PRO QB 59 no 100.0 99.6 0.682 0.685 0.003 8 1 no 0.121 0 0
1 56 PRO QD 98 no 60.0 100.0 0.024 0.024 0.000 2 0 no 0.000 0 0
1 56 PRO QG 92 no 100.0 98.3 0.044 0.044 0.001 3 0 no 0.117 0 0
1 57 VAL QG 10 no 100.0 98.4 28.221 28.672 0.451 39 14 yes 1.736 4 6
1 58 GLU QB 22 no 100.0 99.9 5.895 5.900 0.005 16 9 no 0.111 0 0
1 58 GLU QG 37 no 95.0 68.4 0.506 0.740 0.234 12 3 yes 1.037 1 7
1 59 VAL QG 8 no 100.0 97.8 22.061 22.557 0.496 45 25 yes 1.491 1 15
1 61 VAL QG 11 no 100.0 99.9 26.217 26.240 0.023 38 19 no 0.176 0 0
1 62 PRO QB 46 no 100.0 99.9 3.018 3.021 0.003 11 7 no 0.099 0 0
1 62 PRO QD 26 no 100.0 100.0 0.438 0.438 0.000 15 10 no 0.000 0 0
1 62 PRO QG 49 no 90.0 100.0 1.379 1.380 0.000 10 6 no 0.083 0 0
1 63 PRO QB 91 no 100.0 100.0 0.433 0.433 0.000 3 0 no 0.000 0 0
1 63 PRO QD 76 no 25.0 100.0 0.018 0.018 0.000 6 4 no 0.000 0 0
1 63 PRO QG 90 no 95.0 100.0 0.194 0.194 0.000 3 0 no 0.000 0 0
1 64 ARG QB 80 no 100.0 0.0 0.000 0.028 0.028 4 0 no 0.237 0 0
1 64 ARG QD 61 no 100.0 0.0 0.000 0.014 0.014 8 2 no 0.222 0 0
1 66 GLN QB 70 no 100.0 99.9 1.214 1.215 0.001 6 0 no 0.088 0 0
1 68 GLY QA 95 no 100.0 99.9 2.684 2.688 0.004 3 1 no 0.248 0 0
1 69 ARG QB 18 no 100.0 82.4 0.403 0.490 0.086 22 9 no 0.382 0 0
1 69 ARG QD 15 no 100.0 96.6 2.321 2.404 0.083 28 17 no 0.330 0 0
1 69 ARG QG 58 no 100.0 100.0 0.897 0.897 0.000 8 1 no 0.000 0 0
1 70 LYS QB 72 no 100.0 86.7 1.738 2.004 0.266 6 1 no 0.862 0 8
1 70 LYS QD 24 no 60.0 65.1 0.607 0.933 0.326 15 7 yes 1.922 1 6
1 70 LYS QG 39 no 100.0 100.0 1.035 1.035 0.000 11 2 no 0.057 0 0
1 71 LEU QB 30 no 100.0 100.0 0.990 0.990 0.000 14 9 no 0.005 0 0
1 71 LEU QD 2 no 100.0 97.2 25.606 26.332 0.726 62 31 yes 1.417 8 8
1 72 ARG QB 73 no 100.0 99.6 0.499 0.501 0.002 6 2 no 0.002 0 0
1 73 LEU QB 63 no 100.0 100.0 1.434 1.435 0.000 8 5 no 0.000 0 0
1 73 LEU QD 6 no 100.0 92.9 35.464 38.186 2.722 52 28 yes 2.952 10 21
1 74 LYS QB 51 no 100.0 99.9 1.958 1.960 0.002 9 2 no 0.112 0 0
1 74 LYS QG 47 no 100.0 99.7 4.752 4.766 0.015 10 0 no 0.210 0 0
1 75 GLY QA 75 no 100.0 99.9 1.179 1.180 0.002 6 3 no 0.112 0 0
1 76 LYS QB 44 no 100.0 100.0 0.122 0.122 0.000 11 6 no 0.032 0 0
1 76 LYS QG 41 no 100.0 100.0 3.280 3.280 0.000 11 5 no 0.000 0 0
1 77 GLY QA 96 no 65.0 100.0 0.008 0.008 0.000 3 3 no 0.000 0 0
1 78 PHE QB 62 no 100.0 99.1 0.456 0.461 0.004 8 5 no 0.135 0 0
1 78 PHE QD 43 no 100.0 99.9 28.445 28.466 0.021 11 6 no 0.182 0 0
1 78 PHE QE 65 no 100.0 100.0 56.989 57.004 0.015 8 6 no 0.212 0 0
1 79 PRO QB 57 no 65.0 3.6 0.042 1.154 1.112 8 1 yes 1.694 9 19
1 79 PRO QD 88 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.086 0 0
1 79 PRO QG 68 no 100.0 99.7 6.829 6.850 0.020 7 2 no 0.182 0 0
1 81 PRO QB 89 no 100.0 100.0 0.551 0.551 0.000 3 0 no 0.000 0 0
1 83 GLY QA 97 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0
1 84 ARG QB 79 no 100.0 99.5 0.961 0.965 0.005 4 0 no 0.197 0 0
1 85 GLY QA 69 no 100.0 99.2 0.551 0.556 0.004 7 4 no 0.032 0 0
1 86 ASP QB 60 no 100.0 0.0 0.000 0.007 0.007 8 2 no 0.180 0 0
1 87 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 87 LEU QD 7 no 100.0 100.0 23.698 23.709 0.011 47 24 no 0.232 0 0
1 88 TYR QB 21 no 90.0 49.6 0.465 0.937 0.472 17 8 yes 2.296 2 2
1 88 TYR QD 38 no 100.0 92.1 26.668 28.945 2.277 12 5 yes 2.711 11 13
1 88 TYR QE 40 no 100.0 99.6 58.769 58.979 0.210 11 5 yes 1.428 1 3
1 89 LEU QB 33 no 100.0 100.0 0.841 0.841 0.000 13 6 no 0.078 0 0
1 89 LEU QD 9 no 100.0 99.9 13.874 13.891 0.016 42 20 no 0.188 0 0
1 90 GLU QB 83 no 100.0 99.6 0.949 0.953 0.004 4 1 no 0.248 0 0
1 91 VAL QG 3 no 100.0 99.9 43.005 43.050 0.046 56 19 no 0.429 0 0
1 92 ARG QB 27 no 100.0 96.4 2.404 2.493 0.089 14 1 no 0.368 0 0
1 92 ARG QG 34 no 100.0 97.0 1.916 1.976 0.060 12 0 no 0.385 0 0
1 93 ILE QG 16 no 100.0 99.8 2.580 2.587 0.006 24 4 no 0.175 0 0
stop_
save_
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