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 |
|
|
599848 |
2n2a   |
25593 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n2a
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 3
_Stereo_assign_list.Deassign_percentage 2.4
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 6.475
_Stereo_assign_list.Total_e_high_states 195.160
_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 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 GLN QB 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 LEU QB 124 no 40.0 100.0 0.003 0.003 0.000 1 1 no 0.000 0 0
1 8 LEU QD 74 no 60.0 50.1 0.622 1.241 0.619 4 1 yes 1.929 4 5
1 10 SER QB 14 no 100.0 100.0 0.447 0.447 0.000 10 0 no 0.000 0 0
1 11 ILE QG 36 no 100.0 100.0 0.191 0.191 0.000 6 0 no 0.000 0 0
1 12 ILE QG 53 no 100.0 99.9 3.592 3.596 0.003 5 0 no 0.065 0 0
1 15 VAL QG 52 no 100.0 100.0 3.209 3.209 0.000 5 0 no 0.000 0 0
1 16 VAL QG 8 no 100.0 99.9 11.626 11.632 0.006 12 3 no 0.120 0 0
1 18 ILE QG 51 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.012 0 0
1 19 LEU QB 40 no 100.0 99.9 0.640 0.641 0.000 6 2 no 0.037 0 0
1 19 LEU QD 94 no 100.0 100.0 2.765 2.765 0.000 2 2 no 0.000 0 0
1 20 LEU QB 73 no 100.0 100.0 0.525 0.525 0.000 4 1 no 0.000 0 0
1 20 LEU QD 42 no 100.0 99.8 2.830 2.835 0.005 6 3 no 0.116 0 0
1 21 VAL QG 86 no 100.0 100.0 1.059 1.059 0.000 3 1 no 0.000 0 0
1 22 VAL QG 50 no 100.0 100.0 1.241 1.241 0.000 5 0 no 0.000 0 0
1 23 VAL QG 57 no 100.0 100.0 3.607 3.609 0.001 5 1 no 0.049 0 0
1 24 LEU QB 26 no 100.0 100.0 1.451 1.451 0.000 7 3 no 0.000 0 0
1 24 LEU QD 6 no 100.0 99.8 18.418 18.448 0.030 13 7 no 0.134 0 0
1 26 VAL QG 24 no 100.0 100.0 2.425 2.425 0.000 8 1 no 0.020 0 0
1 27 VAL QG 16 no 100.0 99.6 1.239 1.244 0.005 10 4 no 0.091 0 0
1 28 PHE QB 22 no 100.0 100.0 0.011 0.011 0.000 8 0 no 0.121 0 0
1 30 ILE QG 59 no 100.0 100.0 0.317 0.317 0.000 5 2 no 0.019 0 0
1 31 LEU QB 72 no 100.0 100.0 0.064 0.064 0.000 4 1 no 0.000 0 0
1 31 LEU QD 28 no 100.0 100.0 9.367 9.368 0.001 7 4 no 0.035 0 0
1 32 ILE QG 35 no 100.0 100.0 0.002 0.002 0.000 6 0 no 0.057 0 0
1 33 LYS QB 56 no 100.0 97.9 0.014 0.014 0.000 5 1 no 0.039 0 0
1 33 LYS QD 71 no 100.0 100.0 1.659 1.659 0.000 4 1 no 0.013 0 0
1 34 ARG QB 115 no 90.0 99.9 1.296 1.298 0.002 1 0 no 0.051 0 0
1 34 ARG QD 123 no 10.0 100.0 0.124 0.124 0.000 1 1 no 0.009 0 0
1 34 ARG QG 114 no 20.0 99.6 0.014 0.014 0.000 1 0 no 0.024 0 0
1 35 ARG QB 82 no 100.0 100.0 0.214 0.214 0.000 3 0 no 0.000 0 0
1 35 ARG QD 70 no 100.0 99.9 2.474 2.477 0.003 4 1 no 0.059 0 0
1 35 ARG QG 122 no 100.0 99.9 0.965 0.965 0.001 1 1 no 0.035 0 0
1 38 LYS QG 64 no 30.0 100.0 0.071 0.071 0.000 4 0 no 0.000 0 0
1 39 ILE QG 13 no 100.0 100.0 0.000 0.000 0.000 10 0 no 0.035 0 0
1 40 ARG QB 113 no 100.0 100.0 0.121 0.121 0.000 1 0 no 0.000 0 0
1 40 ARG QG 112 no 50.0 100.0 0.189 0.189 0.000 1 0 no 0.021 0 0
1 42 TYR QB 49 no 90.0 100.0 0.256 0.256 0.000 5 0 no 0.004 0 0
1 44 MET QG 111 no 30.0 100.0 0.007 0.007 0.000 1 0 no 0.000 0 0
1 45 ARG QB 2 no 100.0 100.0 0.506 0.506 0.000 13 6 no 0.017 0 0
1 45 ARG QD 10 no 100.0 99.5 0.075 0.076 0.000 11 7 no 0.029 0 0
1 45 ARG QG 5 no 100.0 99.5 0.096 0.096 0.001 13 7 no 0.027 0 0
1 46 ARG QB 110 no 80.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 47 LEU QB 91 no 100.0 100.0 0.519 0.519 0.000 2 0 no 0.000 0 0
1 47 LEU QD 34 no 100.0 100.0 2.524 2.525 0.000 6 0 no 0.026 0 0
1 48 LEU QB 63 no 100.0 100.0 0.508 0.508 0.000 4 0 no 0.000 0 0
1 48 LEU QD 48 no 60.0 4.7 0.253 5.354 5.100 5 0 yes 2.773 10 10
1 49 GLN QB 85 no 100.0 100.0 0.217 0.217 0.000 3 1 no 0.000 0 0
1 49 GLN QG 38 no 100.0 100.0 1.436 1.436 0.000 6 1 no 0.000 0 0
1 50 GLU QB 81 no 100.0 100.0 0.546 0.546 0.000 3 0 no 0.000 0 0
1 52 GLU QG 90 no 90.0 100.0 0.070 0.070 0.000 2 0 no 0.000 0 0
1 53 LEU QB 20 no 100.0 100.0 0.899 0.899 0.000 9 3 no 0.008 0 0
1 53 LEU QD 33 no 100.0 100.0 2.662 2.662 0.000 6 0 no 0.000 0 0
1 54 VAL QG 19 no 100.0 100.0 9.618 9.618 0.000 9 3 no 0.008 0 0
1 55 GLU QB 80 no 30.0 99.8 0.031 0.031 0.000 3 0 no 0.022 0 0
1 55 GLU QG 109 no 10.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 56 PRO QB 108 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 56 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 57 LEU QB 107 no 90.0 100.0 0.513 0.513 0.000 1 0 no 0.000 0 0
2 2 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 3 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 6 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 8 LEU QB 121 no 40.0 100.0 0.003 0.003 0.000 1 1 no 0.000 0 0
2 8 LEU QD 69 no 60.0 53.1 0.724 1.362 0.639 4 1 yes 1.943 4 6
2 10 SER QB 12 no 100.0 100.0 0.484 0.484 0.000 10 0 no 0.001 0 0
2 11 ILE QG 32 no 100.0 100.0 0.189 0.189 0.000 6 0 no 0.000 0 0
2 12 ILE QG 47 no 100.0 99.9 3.628 3.632 0.004 5 0 no 0.070 0 0
2 15 VAL QG 46 no 100.0 100.0 3.229 3.229 0.000 5 0 no 0.000 0 0
2 16 VAL QG 7 no 100.0 100.0 11.634 11.639 0.005 12 3 no 0.116 0 0
2 18 ILE QG 45 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.008 0 0
2 19 LEU QB 39 no 100.0 99.9 0.655 0.656 0.001 6 2 no 0.044 0 0
2 19 LEU QD 93 no 100.0 100.0 2.768 2.768 0.000 2 2 no 0.000 0 0
2 20 LEU QB 68 no 100.0 100.0 0.525 0.525 0.000 4 1 no 0.000 0 0
2 20 LEU QD 41 no 100.0 99.8 2.833 2.838 0.005 6 3 no 0.120 0 0
2 21 VAL QG 84 no 100.0 100.0 1.075 1.075 0.000 3 1 no 0.000 0 0
2 22 VAL QG 44 no 100.0 100.0 1.242 1.242 0.000 5 0 no 0.000 0 0
2 23 VAL QG 55 no 100.0 100.0 3.720 3.722 0.001 5 1 no 0.044 0 0
2 24 LEU QB 25 no 100.0 100.0 1.517 1.517 0.000 7 3 no 0.000 0 0
2 24 LEU QD 4 no 100.0 99.8 18.277 18.307 0.030 13 7 no 0.140 0 0
2 26 VAL QG 23 no 100.0 100.0 2.381 2.381 0.000 8 1 no 0.017 0 0
2 27 VAL QG 15 no 100.0 99.6 1.261 1.266 0.005 10 4 no 0.091 0 0
2 28 PHE QB 21 no 100.0 100.0 0.011 0.011 0.000 8 0 no 0.119 0 0
2 30 ILE QG 58 no 100.0 99.9 0.293 0.293 0.000 5 2 no 0.027 0 0
2 31 LEU QB 67 no 100.0 100.0 0.063 0.063 0.000 4 1 no 0.000 0 0
2 31 LEU QD 27 no 100.0 100.0 9.861 9.862 0.001 7 4 no 0.033 0 0
2 32 ILE QG 31 no 100.0 100.0 0.002 0.002 0.000 6 0 no 0.051 0 0
2 33 LYS QB 54 no 100.0 98.0 0.013 0.014 0.000 5 1 no 0.045 0 0
2 33 LYS QD 66 no 100.0 100.0 1.588 1.588 0.000 4 1 no 0.007 0 0
2 34 ARG QB 103 no 90.0 99.9 1.328 1.330 0.002 1 0 no 0.048 0 0
2 34 ARG QD 120 no 20.0 100.0 0.097 0.097 0.000 1 1 no 0.012 0 0
2 34 ARG QG 102 no 20.0 99.7 0.016 0.016 0.000 1 0 no 0.022 0 0
2 35 ARG QB 78 no 100.0 100.0 0.223 0.223 0.000 3 0 no 0.000 0 0
2 35 ARG QD 65 no 100.0 99.9 2.512 2.515 0.003 4 1 no 0.064 0 0
2 35 ARG QG 119 no 100.0 99.9 0.893 0.894 0.001 1 1 no 0.033 0 0
2 38 LYS QG 62 no 60.0 99.9 0.139 0.139 0.000 4 0 no 0.036 0 0
2 39 ILE QG 11 no 100.0 100.0 0.000 0.000 0.000 10 0 no 0.005 0 0
2 40 ARG QB 101 no 90.0 100.0 0.137 0.137 0.000 1 0 no 0.008 0 0
2 40 ARG QG 100 no 40.0 100.0 0.085 0.085 0.000 1 0 no 0.007 0 0
2 42 TYR QB 43 no 70.0 100.0 0.171 0.171 0.000 5 0 no 0.005 0 0
2 44 MET QG 99 no 30.0 100.0 0.007 0.007 0.000 1 0 no 0.000 0 0
2 45 ARG QB 1 no 100.0 100.0 0.507 0.507 0.000 13 6 no 0.017 0 0
2 45 ARG QD 9 no 100.0 99.5 0.075 0.076 0.000 11 7 no 0.026 0 0
2 45 ARG QG 3 no 100.0 99.4 0.096 0.097 0.001 13 7 no 0.030 0 0
2 46 ARG QB 98 no 80.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
2 47 LEU QB 88 no 100.0 100.0 0.517 0.517 0.000 2 0 no 0.003 0 0
2 47 LEU QD 30 no 100.0 100.0 2.545 2.545 0.000 6 0 no 0.014 0 0
2 48 LEU QB 61 no 100.0 100.0 0.508 0.508 0.000 4 0 no 0.000 0 0
2 48 LEU QD 60 no 100.0 100.0 1.558 1.558 0.000 4 0 no 0.001 0 0
2 49 GLN QB 83 no 100.0 100.0 0.217 0.217 0.000 3 1 no 0.000 0 0
2 49 GLN QG 37 no 100.0 100.0 1.430 1.430 0.000 6 1 no 0.000 0 0
2 50 GLU QB 77 no 100.0 100.0 0.551 0.551 0.000 3 0 no 0.000 0 0
2 52 GLU QG 87 no 90.0 100.0 0.069 0.069 0.000 2 0 no 0.000 0 0
2 53 LEU QB 18 no 100.0 100.0 0.901 0.901 0.000 9 3 no 0.004 0 0
2 53 LEU QD 29 no 100.0 100.0 2.651 2.651 0.000 6 0 no 0.000 0 0
2 54 VAL QG 17 no 100.0 100.0 9.749 9.749 0.000 9 3 no 0.004 0 0
2 55 GLU QB 76 no 20.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
2 55 GLU QG 97 no 40.0 100.0 0.009 0.009 0.000 1 0 no 0.000 0 0
2 56 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 56 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 57 LEU QB 95 no 50.0 100.0 0.176 0.176 0.000 1 0 no 0.000 0 0
stop_
save_
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