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 |
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652255 |
6l0l   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6l0l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_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 20
_Stereo_assign_list.Total_e_low_states 0.485
_Stereo_assign_list.Total_e_high_states 186.842
_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 SER QB 44 no 100.0 91.0 0.244 0.268 0.024 19 3 no 0.278 0 0
1 5 LEU QB 30 no 100.0 99.6 2.574 2.583 0.009 24 11 no 0.135 0 0
1 5 LEU QD 20 no 100.0 0.0 0.000 0.012 0.012 27 14 no 0.172 0 0
1 6 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.070 0 0
1 7 ILE QG 24 no 100.0 99.9 5.098 5.103 0.005 25 7 no 0.164 0 0
1 8 LYS QB 32 no 100.0 100.0 5.043 5.045 0.002 22 3 no 0.109 0 0
1 8 LYS QD 55 no 100.0 99.7 2.739 2.747 0.008 17 4 no 0.165 0 0
1 9 ILE QG 12 no 100.0 100.0 3.943 3.943 0.000 32 12 no 0.000 0 0
1 10 ARG QB 39 no 100.0 100.0 1.348 1.348 0.000 20 5 no 0.040 0 0
1 10 ARG QG 43 no 100.0 100.0 1.013 1.013 0.000 19 3 no 0.027 0 0
1 13 GLU QB 73 no 5.0 91.1 0.001 0.001 0.000 11 3 no 0.046 0 0
1 14 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 15 ARG QB 67 no 85.0 85.9 0.015 0.017 0.002 12 3 no 0.094 0 0
1 15 ARG QG 26 no 100.0 99.6 1.313 1.318 0.005 25 8 no 0.143 0 0
1 17 LEU QB 27 no 70.0 89.9 0.034 0.038 0.004 25 11 no 0.153 0 0
1 17 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 30 12 no 0.030 0 0
1 19 VAL QG 3 no 100.0 100.0 6.206 6.208 0.002 48 15 no 0.153 0 0
1 20 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.070 0 0
1 21 VAL QG 47 no 100.0 0.0 0.000 0.001 0.001 18 2 no 0.077 0 0
1 22 LYS QB 42 no 100.0 99.9 1.242 1.243 0.001 19 1 no 0.101 0 0
1 22 LYS QG 28 no 100.0 98.6 0.242 0.245 0.004 24 3 no 0.206 0 0
1 23 PRO QB 57 no 100.0 100.0 1.939 1.940 0.000 17 5 no 0.043 0 0
1 23 PRO QG 63 no 100.0 99.5 2.800 2.813 0.013 15 5 no 0.236 0 0
1 24 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 27 ILE QG 8 no 100.0 99.9 4.106 4.108 0.002 34 7 no 0.070 0 0
1 28 GLU QB 66 no 100.0 99.9 2.487 2.490 0.002 13 0 no 0.109 0 0
1 29 GLU QB 83 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.149 0 0
1 29 GLU QG 81 no 90.0 99.9 0.023 0.023 0.000 9 0 no 0.015 0 0
1 30 LEU QB 11 no 100.0 99.9 1.375 1.376 0.001 32 11 no 0.073 0 0
1 30 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 31 MET QB 62 no 100.0 100.0 2.019 2.019 0.000 15 5 no 0.008 0 0
1 31 MET QG 15 no 100.0 99.7 3.040 3.049 0.009 31 10 no 0.150 0 0
1 32 GLU QB 77 no 100.0 94.9 0.591 0.623 0.031 10 2 no 0.253 0 0
1 33 LYS QD 54 no 100.0 99.4 2.885 2.902 0.017 17 3 no 0.191 0 0
1 34 LEU QB 18 no 100.0 99.6 1.646 1.653 0.006 28 8 no 0.192 0 0
1 34 LEU QD 48 no 100.0 0.0 0.000 0.002 0.002 18 4 no 0.074 0 0
1 35 LYS QG 35 no 100.0 97.8 0.425 0.435 0.010 22 6 no 0.285 0 0
1 36 GLU QG 53 no 100.0 100.0 1.804 1.805 0.000 17 1 no 0.057 0 0
1 37 GLN QB 17 no 100.0 100.0 2.390 2.391 0.000 29 10 no 0.060 0 0
1 37 GLN QE 80 no 100.0 0.0 0.000 0.003 0.003 10 8 no 0.146 0 0
1 37 GLN QG 34 no 100.0 99.1 1.190 1.201 0.011 22 6 no 0.192 0 0
1 39 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 40 VAL QG 29 no 100.0 0.0 0.000 0.003 0.003 24 6 no 0.132 0 0
1 41 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 41 PRO QD 36 no 100.0 99.7 1.262 1.266 0.003 22 8 no 0.121 0 0
1 42 PRO QB 64 no 0.0 0.0 0.000 0.009 0.009 15 7 no 0.150 0 0
1 42 PRO QD 41 no 90.0 100.0 0.086 0.086 0.000 20 6 no 0.000 0 0
1 42 PRO QG 82 no 90.0 100.0 0.582 0.582 0.000 9 2 no 0.000 0 0
1 43 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 44 GLN QB 95 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 44 GLN QE 79 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.121 0 0
1 44 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LEU QB 46 no 100.0 100.0 1.282 1.282 0.000 19 6 no 0.053 0 0
1 45 LEU QD 65 no 100.0 0.0 0.000 0.001 0.001 14 2 no 0.079 0 0
1 46 ARG QB 23 no 100.0 99.0 0.854 0.863 0.008 26 12 no 0.150 0 0
1 46 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.079 0 0
1 46 ARG QG 50 no 100.0 99.7 1.261 1.265 0.004 18 5 no 0.174 0 0
1 47 VAL QG 4 no 100.0 100.0 38.666 38.680 0.014 46 20 no 0.153 0 0
1 49 TYR QB 7 no 100.0 99.3 1.333 1.342 0.009 35 12 no 0.151 0 0
1 50 ASN QB 72 no 80.0 99.7 0.162 0.162 0.000 11 1 no 0.094 0 0
1 50 ASN QD 93 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.201 0 0
1 51 GLY QA 87 no 100.0 99.9 2.818 2.822 0.003 7 0 no 0.117 0 0
1 52 ARG QB 59 no 90.0 100.0 0.040 0.040 0.000 17 8 no 0.000 0 0
1 52 ARG QD 68 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.123 0 0
1 52 ARG QG 49 no 100.0 99.3 2.654 2.673 0.019 18 5 no 0.193 0 0
1 53 GLU QG 21 no 100.0 99.8 2.793 2.798 0.005 26 8 no 0.139 0 0
1 54 LEU QB 22 no 100.0 99.9 1.260 1.262 0.002 26 10 no 0.070 0 0
1 54 LEU QD 1 no 100.0 99.9 14.419 14.438 0.019 69 27 no 0.180 0 0
1 55 GLU QB 40 no 100.0 98.5 1.126 1.143 0.018 20 6 no 0.181 0 0
1 55 GLU QG 45 no 100.0 99.0 3.671 3.708 0.038 19 6 no 0.246 0 0
1 56 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 56 PRO QD 58 no 100.0 98.5 1.159 1.178 0.018 17 7 no 0.234 0 0
1 56 PRO QG 86 no 100.0 98.6 0.381 0.386 0.006 7 0 no 0.197 0 0
1 57 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 LEU QB 9 no 100.0 99.8 3.143 3.150 0.008 34 8 no 0.171 0 0
1 60 LEU QD 2 no 100.0 99.8 10.130 10.147 0.017 55 14 no 0.168 0 0
1 61 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLU QG 61 no 100.0 99.9 2.477 2.480 0.003 15 1 no 0.113 0 0
1 62 GLU QB 60 no 100.0 99.8 0.379 0.380 0.001 16 0 no 0.089 0 0
1 63 TYR QB 10 no 100.0 99.9 3.674 3.678 0.004 33 11 no 0.121 0 0
1 64 ASN QB 85 no 100.0 0.0 0.000 0.008 0.008 7 0 no 0.133 0 0
1 65 ILE QG 13 no 100.0 100.0 0.026 0.026 0.000 32 14 no 0.000 0 0
1 67 PRO QB 76 no 100.0 100.0 1.338 1.339 0.000 10 2 no 0.072 0 0
1 67 PRO QD 51 no 100.0 100.0 1.156 1.156 0.000 18 7 no 0.009 0 0
1 67 PRO QG 75 no 100.0 99.7 1.239 1.243 0.004 10 2 no 0.140 0 0
1 68 GLY QA 88 no 100.0 100.0 0.680 0.680 0.000 7 2 no 0.000 0 0
1 69 VAL QG 5 no 100.0 99.9 11.604 11.610 0.006 45 10 no 0.201 0 0
1 71 LEU QB 14 no 100.0 99.3 1.555 1.566 0.010 31 10 no 0.206 0 0
1 71 LEU QD 6 no 100.0 84.0 0.136 0.162 0.026 39 15 no 0.227 0 0
1 72 GLU QB 25 no 100.0 99.9 4.537 4.540 0.002 25 8 no 0.136 0 0
1 72 GLU QG 31 no 100.0 100.0 1.138 1.139 0.000 23 6 no 0.041 0 0
1 73 LEU QB 33 no 100.0 100.0 1.199 1.199 0.000 22 5 no 0.021 0 0
1 73 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 17 5 no 0.027 0 0
1 74 LYS QB 19 no 100.0 99.9 3.997 4.002 0.005 27 10 no 0.174 0 0
1 74 LYS QD 38 no 100.0 96.5 0.250 0.259 0.009 21 5 no 0.150 0 0
1 74 LYS QE 78 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.130 0 0
1 76 ARG QB 37 no 100.0 99.9 2.114 2.115 0.001 21 2 no 0.117 0 0
stop_
save_
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