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 |
|
|
646971 |
6sly   |
34425 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6sly
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 124
_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 0.261
_Stereo_assign_list.Total_e_high_states 219.035
_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 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 SER QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 9 GLN QB 26 no 100.0 100.0 3.007 3.008 0.001 13 6 no 0.051 0 0
1 9 GLN QE 15 no 100.0 99.9 5.098 5.102 0.003 18 10 no 0.113 0 0
1 9 GLN QG 24 no 100.0 99.8 4.224 4.232 0.009 13 4 no 0.122 0 0
1 11 TYR QB 22 no 100.0 100.0 3.228 3.228 0.000 14 9 no 0.032 0 0
1 12 ASN QB 4 no 100.0 99.7 4.079 4.091 0.012 24 12 no 0.182 0 0
1 12 ASN QD 7 no 100.0 99.9 2.762 2.765 0.004 20 8 no 0.074 0 0
1 13 PRO QB 94 no 100.0 100.0 0.200 0.200 0.000 3 1 no 0.023 0 0
1 13 PRO QD 55 no 100.0 98.1 0.183 0.186 0.004 7 0 no 0.076 0 0
1 15 VAL QG 1 no 100.0 100.0 21.518 21.519 0.002 34 11 no 0.072 0 0
1 17 ASN QB 59 no 100.0 98.7 1.453 1.472 0.019 7 5 no 0.200 0 0
1 17 ASN QD 8 no 100.0 99.7 4.019 4.031 0.012 20 10 no 0.385 0 0
1 18 GLU QB 66 no 100.0 100.0 0.800 0.801 0.000 6 1 no 0.031 0 0
1 18 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PHE QB 42 no 100.0 99.9 2.054 2.056 0.002 9 2 no 0.078 0 0
1 20 LEU QB 37 no 100.0 99.9 3.460 3.463 0.003 10 2 no 0.087 0 0
1 20 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 MET QB 49 no 100.0 99.6 5.988 6.010 0.022 8 2 no 0.200 0 0
1 22 LYS QB 118 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.140 0 0
1 22 LYS QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ILE QG 82 no 100.0 100.0 1.416 1.416 0.000 4 0 no 0.021 0 0
1 24 GLN QB 40 no 100.0 100.0 3.102 3.103 0.001 9 0 no 0.068 0 0
1 24 GLN QE 16 no 100.0 99.9 2.352 2.354 0.002 16 1 no 0.087 0 0
1 24 GLN QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ILE QG 45 no 100.0 100.0 2.143 2.143 0.000 8 0 no 0.000 0 0
1 28 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LYS QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 31 ASN QB 10 no 100.0 99.9 2.224 2.225 0.002 18 0 no 0.077 0 0
1 31 ASN QD 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.055 0 0
1 32 ARG QB 80 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.142 0 0
1 32 ARG QD 79 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.108 0 0
1 33 TYR QB 71 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.083 0 0
1 34 PRO QB 93 no 100.0 99.5 1.506 1.513 0.007 3 1 no 0.117 0 0
1 34 PRO QG 89 no 100.0 100.0 2.718 2.719 0.001 4 2 no 0.088 0 0
1 35 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LYS QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 MET QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLN QE 13 no 100.0 99.1 1.421 1.434 0.013 18 9 no 0.117 0 0
1 39 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 40 ARG QB 64 no 100.0 99.9 2.748 2.751 0.003 6 0 no 0.099 0 0
1 40 ARG QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ARG QG 35 no 100.0 99.8 2.450 2.456 0.006 10 0 no 0.104 0 0
1 41 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 42 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 GLU QB 46 no 100.0 100.0 1.291 1.291 0.000 8 1 no 0.043 0 0
1 45 GLU QB 67 no 100.0 100.0 1.710 1.710 0.000 6 2 no 0.023 0 0
1 45 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 VAL QG 11 no 100.0 0.0 0.000 0.002 0.002 18 6 no 0.061 0 0
1 47 LEU QB 107 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 47 LEU QD 29 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.059 0 0
1 48 VAL QG 31 no 100.0 100.0 9.100 9.100 0.000 11 0 no 0.015 0 0
1 49 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.036 0 0
1 50 PHE QB 5 no 100.0 100.0 7.023 7.027 0.003 22 2 no 0.088 0 0
1 52 ILE QG 28 no 100.0 99.9 3.122 3.124 0.002 12 3 no 0.076 0 0
1 53 ASN QB 36 no 100.0 99.6 3.203 3.215 0.012 10 2 no 0.120 0 0
1 53 ASN QD 9 no 100.0 100.0 5.997 5.998 0.002 19 2 no 0.054 0 0
1 55 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 56 GLY QA 25 no 100.0 100.0 2.428 2.429 0.000 13 5 no 0.018 0 0
1 58 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 60 ASP QB 30 no 100.0 99.4 1.334 1.342 0.008 11 0 no 0.140 0 0
1 61 ILE QG 123 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 62 LYS QB 50 no 100.0 100.0 0.862 0.862 0.000 8 4 no 0.027 0 0
1 62 LYS QE 70 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.080 0 0
1 62 LYS QG 54 no 100.0 100.0 1.358 1.358 0.000 7 0 no 0.041 0 0
1 63 VAL QG 3 no 100.0 100.0 30.747 30.750 0.003 25 10 no 0.104 0 0
1 64 VAL QG 21 no 100.0 100.0 12.374 12.375 0.001 14 5 no 0.045 0 0
1 65 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 65 LYS QE 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 65 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 SER QB 14 no 100.0 100.0 0.650 0.650 0.000 18 10 no 0.040 0 0
1 67 ASN QB 88 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.085 0 0
1 67 ASN QD 20 no 100.0 99.6 0.989 0.993 0.004 14 4 no 0.126 0 0
1 71 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 LEU QB 19 no 100.0 99.9 0.679 0.680 0.001 14 4 no 0.050 0 0
1 72 LEU QD 6 no 100.0 0.0 0.000 0.002 0.002 20 6 no 0.072 0 0
1 73 ASN QB 34 no 100.0 99.9 0.694 0.695 0.001 11 5 no 0.054 0 0
1 73 ASN QD 2 no 100.0 99.9 3.702 3.705 0.003 28 10 no 0.064 0 0
1 74 HIS QB 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.082 0 0
1 77 LEU QB 27 no 100.0 99.9 1.562 1.564 0.002 12 2 no 0.063 0 0
1 77 LEU QD 56 no 70.0 100.0 2.692 2.692 0.000 7 1 no 0.017 0 0
1 78 GLU QB 103 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.077 0 0
1 80 ILE QG 53 no 100.0 100.0 4.234 4.235 0.001 7 0 no 0.051 0 0
1 81 LYS QB 102 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.064 0 0
1 81 LYS QD 101 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.124 0 0
1 81 LYS QE 100 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.104 0 0
1 81 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 LEU QB 58 no 100.0 100.0 1.613 1.613 0.000 7 3 no 0.000 0 0
1 86 LEU QD 57 no 100.0 100.0 0.994 0.995 0.000 7 3 no 0.044 0 0
1 87 PHE QB 33 no 100.0 100.0 4.887 4.889 0.002 11 2 no 0.051 0 0
1 88 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 PRO QG 86 no 100.0 99.9 0.589 0.590 0.001 4 1 no 0.060 0 0
1 89 LYS QG 39 no 100.0 0.0 0.000 0.002 0.002 10 6 no 0.069 0 0
1 90 PRO QB 76 no 100.0 100.0 1.778 1.778 0.000 4 0 no 0.002 0 0
1 90 PRO QD 32 no 100.0 99.4 0.944 0.950 0.006 11 2 no 0.101 0 0
1 90 PRO QG 41 no 100.0 100.0 4.778 4.778 0.001 9 1 no 0.043 0 0
1 91 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 GLU QB 92 no 100.0 98.5 1.489 1.512 0.023 3 0 no 0.359 0 0
1 92 GLU QG 74 no 100.0 100.0 0.846 0.846 0.000 4 0 no 0.000 0 0
1 94 VAL QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 HIS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 96 LEU QB 91 no 100.0 100.0 1.631 1.632 0.000 3 0 no 0.011 0 0
1 96 LEU QD 38 no 100.0 0.0 0.000 0.003 0.003 10 6 no 0.076 0 0
1 97 LYS QB 17 no 100.0 100.0 1.538 1.539 0.000 16 9 no 0.045 0 0
1 97 LYS QD 51 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.013 0 0
1 97 LYS QE 96 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 97 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 98 ILE QG 52 no 100.0 100.0 3.645 3.645 0.000 7 0 no 0.011 0 0
1 99 PRO QB 95 no 100.0 99.6 2.099 2.106 0.007 2 0 no 0.292 0 0
1 99 PRO QD 18 no 100.0 0.0 0.000 0.004 0.004 14 0 no 0.075 0 0
1 100 ILE QG 48 no 100.0 100.0 2.134 2.135 0.001 8 2 no 0.051 0 0
1 102 TYR QB 47 no 100.0 99.8 0.911 0.913 0.002 8 2 no 0.063 0 0
1 104 LEU QB 69 no 100.0 100.0 1.543 1.543 0.000 6 4 no 0.024 0 0
1 104 LEU QD 12 no 100.0 100.0 4.573 4.575 0.002 18 7 no 0.080 0 0
1 105 LYS QB 87 no 100.0 100.0 0.589 0.589 0.000 4 2 no 0.000 0 0
1 105 LYS QE 121 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 105 LYS QG 60 no 100.0 99.9 2.289 2.290 0.002 6 0 no 0.106 0 0
1 106 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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