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 |
|
|
543677 |
2lup   |
18534 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lup
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.7
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.9
_Stereo_assign_list.Model_count 16
_Stereo_assign_list.Total_e_low_states 4.993
_Stereo_assign_list.Total_e_high_states 88.708
_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 G Q2 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 G Q5' 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 3 G Q2 65 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.053 0 0
1 3 G Q5' 108 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.154 0 0
1 4 A Q5' 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 4 A Q6 64 no 100.0 100.0 2.069 2.070 0.001 4 0 no 0.056 0 0
1 5 U Q5' 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 A Q5' 105 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.074 0 0
1 6 A Q6 63 no 100.0 100.0 1.927 1.927 0.000 4 0 no 0.022 0 0
1 7 C Q4 62 no 100.0 100.0 1.765 1.765 0.000 4 0 no 0.017 0 0
1 7 C Q5' 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 C Q4 50 no 100.0 100.0 1.515 1.515 0.000 5 0 no 0.026 0 0
1 8 C Q5' 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 9 A Q5' 102 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.054 0 0
1 9 A Q6 36 no 100.0 100.0 1.279 1.279 0.000 7 0 no 0.019 0 0
1 10 U Q5' 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 11 G Q2 100 no 100.0 100.0 0.235 0.235 0.000 2 0 no 0.000 0 0
1 11 G Q5' 99 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 12 U Q5' 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 U Q5' 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 14 C Q4 61 no 100.0 100.0 1.497 1.498 0.000 4 0 no 0.036 0 0
1 14 C Q5' 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 15 A Q5' 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 16 G Q2 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.019 0 0
1 16 G Q5' 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 19 G Q2 115 no 37.5 100.0 0.042 0.042 0.000 1 0 no 0.000 0 0
1 19 G Q5' 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 20 A Q5' 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 20 A Q6 68 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.020 0 0
1 21 A Q5' 92 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.076 0 0
1 21 A Q6 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 22 C Q4 60 no 100.0 100.0 2.733 2.733 0.000 4 0 no 0.009 0 0
1 22 C Q5' 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 G Q2 114 no 100.0 100.0 1.301 1.301 0.000 1 0 no 0.000 0 0
1 23 G Q5' 90 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.111 0 0
1 24 U Q5' 89 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0
1 25 G Q2 67 no 100.0 100.0 0.234 0.234 0.000 3 0 no 0.030 0 0
1 25 G Q5' 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 G Q2 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 G Q5' 87 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.067 0 0
1 27 U Q5' 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 A Q5' 85 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.110 0 0
1 28 A Q6 42 no 100.0 100.0 2.148 2.148 0.000 6 0 no 0.043 0 0
1 29 U Q5' 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 C Q4 49 no 100.0 100.0 1.417 1.417 0.000 5 0 no 0.041 0 0
1 30 C Q5' 66 yes 100.0 100.0 1.364 1.364 0.000 3 0 no 0.015 0 0
1 31 U Q5' 83 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.069 0 0
1 32 C Q4 82 no 100.0 100.0 1.690 1.690 0.000 2 0 no 0.018 0 0
1 32 C Q5' 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 LEU QD 58 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.057 0 0
2 4 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
2 5 MET QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 6 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 6 ASN QD 20 no 12.5 10.3 0.001 0.010 0.009 12 4 no 0.264 0 0
2 10 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
2 10 GLN QE 21 no 100.0 99.9 0.160 0.160 0.000 12 6 no 0.041 0 0
2 11 LEU QD 9 no 100.0 99.9 4.427 4.432 0.006 18 4 no 0.095 0 0
2 12 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 14 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 14 LEU QD 56 no 37.5 98.7 0.229 0.232 0.003 4 0 no 0.124 0 0
2 17 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 19 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 20 LEU QD 5 no 87.5 99.6 2.707 2.717 0.011 23 5 no 0.354 0 0
2 21 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.079 0 0
2 21 ARG QG 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.050 0 0
2 22 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.017 0 0
2 22 LEU QD 1 no 100.0 99.9 5.974 5.981 0.007 36 11 no 0.135 0 0
2 23 HIS QB 44 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 24 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 24 TYR QE 111 yes 87.5 99.4 3.034 3.052 0.018 2 2 no 0.466 0 0
2 25 VAL QG 18 no 100.0 77.4 0.005 0.006 0.001 12 1 no 0.157 0 0
2 27 VAL QG 12 no 100.0 99.8 7.019 7.030 0.011 15 1 no 0.126 0 0
2 30 PRO QB 54 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.194 0 0
2 30 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 34 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 35 PRO QB 113 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 35 PRO QD 17 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.003 0 0
2 35 PRO QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 36 ASN QB 27 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.095 0 0
2 36 ASN QD 26 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.137 0 0
2 39 VAL QG 6 no 100.0 99.9 17.971 17.983 0.012 22 4 no 0.141 0 0
2 41 CYS QB 110 no 0.0 0.0 0.000 3.052 3.052 2 2 no 0.466 0 0
2 42 ARG QB 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 42 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 43 VAL QG 2 no 100.0 81.5 7.473 9.174 1.701 28 3 yes 1.612 10 13
2 44 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.079 0 0
2 45 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 46 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 48 VAL QG 4 no 100.0 99.9 8.103 8.108 0.006 24 0 no 0.138 0 0
2 49 LEU QD 3 no 100.0 99.8 3.110 3.117 0.007 25 3 no 0.303 0 0
2 50 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 53 VAL QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 54 GLY QA 23 no 100.0 0.0 0.000 0.002 0.002 11 0 no 0.069 0 0
2 58 LYS QD 53 no 0.0 0.0 0.000 0.019 0.019 4 0 no 0.195 0 0
2 66 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 66 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.025 0 0
2 67 ASN QD 11 no 43.8 98.4 0.258 0.262 0.004 15 0 no 0.155 0 0
2 69 LEU QD 7 no 100.0 98.1 1.598 1.629 0.031 19 4 no 0.409 0 0
2 70 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 71 ASP QB 30 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.085 0 0
2 74 MET QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 74 MET QG 14 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.054 0 0
2 75 LEU QB 25 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.104 0 0
2 75 LEU QD 8 no 93.8 96.7 0.305 0.316 0.010 18 4 no 0.185 0 0
2 76 ASP QB 16 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.042 0 0
2 78 TYR QB 15 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
2 81 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 81 GLN QE 38 no 50.0 92.7 0.118 0.127 0.009 6 0 no 0.243 0 0
2 82 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 82 ARG QD 10 no 6.3 87.3 0.006 0.006 0.001 16 4 no 0.057 0 0
2 85 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.072 0 0
2 86 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 86 PRO QD 13 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.124 0 0
2 86 PRO QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 87 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 89 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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