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 |
|
|
425624 |
2gmo   |
7056 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gmo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 100
_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 10
_Stereo_assign_list.Total_e_low_states 0.273
_Stereo_assign_list.Total_e_high_states 135.766
_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 10 VAL QG 51 no 30.0 48.9 0.000 0.001 0.000 14 3 no 0.063 0 0
1 11 GLU QG 24 no 60.0 100.0 1.636 1.637 0.001 24 11 no 0.063 0 0
1 12 SER QB 62 no 80.0 100.0 0.855 0.855 0.000 11 2 no 0.044 0 0
1 14 VAL QG 12 no 100.0 99.9 11.459 11.475 0.016 29 4 no 0.168 0 0
1 15 LEU QB 36 no 100.0 100.0 0.002 0.002 0.000 19 11 no 0.070 0 0
1 15 LEU QD 4 no 100.0 99.9 2.062 2.063 0.002 44 22 no 0.058 0 0
1 16 ARG QG 55 no 100.0 50.0 0.007 0.014 0.007 13 1 no 0.194 0 0
1 18 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 19 10 no 0.000 0 0
1 18 PHE QD 100 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 18 PHE QE 87 no 90.0 99.7 4.879 4.891 0.012 3 2 no 0.336 0 0
1 19 LEU QB 23 no 100.0 99.0 0.121 0.122 0.001 24 8 no 0.053 0 0
1 19 LEU QD 6 no 100.0 99.6 2.951 2.963 0.012 39 15 no 0.139 0 0
1 20 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 21 LEU QB 46 no 100.0 100.0 0.000 0.000 0.000 16 5 no 0.022 0 0
1 21 LEU QD 7 no 100.0 99.9 18.062 18.071 0.010 37 21 no 0.128 0 0
1 22 GLY QA 31 no 100.0 99.7 1.394 1.398 0.004 21 4 no 0.093 0 0
1 23 LYS QB 34 no 100.0 99.5 0.151 0.151 0.001 20 6 no 0.052 0 0
1 24 GLU QB 56 no 100.0 86.0 0.006 0.007 0.001 13 3 no 0.089 0 0
1 24 GLU QG 49 no 100.0 100.0 6.335 6.337 0.002 15 7 no 0.050 0 0
1 25 ASP QB 38 no 100.0 98.5 1.159 1.177 0.018 18 2 no 0.145 0 0
1 26 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 ARG QG 72 no 90.0 98.3 0.079 0.081 0.001 7 0 no 0.111 0 0
1 27 ARG QB 57 no 40.0 87.4 0.020 0.023 0.003 13 4 no 0.169 0 0
1 27 ARG QD 50 no 100.0 100.0 0.000 0.000 0.000 15 8 no 0.053 0 0
1 27 ARG QG 67 no 60.0 100.0 0.179 0.179 0.000 9 4 no 0.002 0 0
1 28 TYR QB 48 no 100.0 0.0 0.000 0.001 0.001 15 1 no 0.041 0 0
1 29 GLY QA 43 no 100.0 100.0 5.916 5.917 0.001 17 8 no 0.054 0 0
1 30 PRO QB 47 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 30 PRO QD 58 no 100.0 100.0 0.001 0.001 0.000 13 5 no 0.035 0 0
1 30 PRO QG 63 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0
1 32 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 25 6 no 0.000 0 0
1 32 LEU QD 17 no 100.0 98.0 0.650 0.664 0.013 29 11 no 0.134 0 0
1 33 SER QB 20 no 100.0 99.7 1.781 1.786 0.004 25 6 no 0.081 0 0
1 34 ILE QG 13 no 100.0 100.0 0.005 0.005 0.000 29 6 no 0.090 0 0
1 35 ASN QB 45 no 100.0 0.0 0.000 0.003 0.003 16 5 no 0.124 0 0
1 36 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 37 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 16 1 no 0.000 0 0
1 37 LEU QD 8 no 100.0 92.8 0.407 0.439 0.032 35 5 no 0.204 0 0
1 39 ASN QB 40 no 10.0 100.0 0.004 0.004 0.000 18 8 no 0.000 0 0
1 39 ASN QD 86 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 40 LEU QD 3 no 100.0 99.9 5.450 5.453 0.003 47 14 no 0.074 0 0
1 42 LYS QB 39 no 80.0 2.0 0.000 0.004 0.004 18 8 no 0.139 0 0
1 42 LYS QG 29 no 80.0 96.8 0.544 0.562 0.018 22 8 no 0.275 0 0
1 43 GLY QA 59 no 100.0 0.0 0.000 0.001 0.001 13 6 no 0.062 0 0
1 44 GLU QB 16 no 100.0 100.0 0.006 0.006 0.000 29 11 no 0.066 0 0
1 44 GLU QG 25 no 100.0 100.0 1.758 1.758 0.000 23 7 no 0.022 0 0
1 45 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 45 LYS QD 32 no 100.0 99.2 0.745 0.751 0.006 21 12 no 0.099 0 0
1 45 LYS QE 60 no 90.0 47.6 0.004 0.009 0.005 13 10 no 0.066 0 0
1 45 LYS QG 10 no 100.0 95.8 0.059 0.062 0.003 32 20 no 0.089 0 0
1 47 ASN QB 9 no 100.0 0.0 0.000 0.000 0.000 33 13 no 0.000 0 0
1 47 ASN QD 91 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 VAL QG 2 no 100.0 100.0 9.492 9.497 0.005 62 23 no 0.113 0 0
1 49 LEU QB 27 no 100.0 100.0 0.003 0.003 0.000 23 8 no 0.089 0 0
1 49 LEU QD 19 no 100.0 99.9 2.104 2.106 0.002 26 10 no 0.065 0 0
1 50 ILE QG 15 no 100.0 0.0 0.000 0.000 0.000 29 8 no 0.000 0 0
1 51 GLY QA 64 no 20.0 92.6 0.007 0.007 0.001 10 0 no 0.055 0 0
1 52 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 52 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 53 GLY QA 65 no 80.0 100.0 0.465 0.465 0.000 10 2 no 0.017 0 0
1 54 ASP QB 18 no 90.0 99.8 0.134 0.134 0.000 26 7 no 0.035 0 0
1 55 VAL QG 5 no 100.0 100.0 13.205 13.206 0.002 40 10 no 0.050 0 0
1 56 VAL QG 14 no 100.0 100.0 3.618 3.618 0.000 29 8 no 0.000 0 0
1 57 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 57 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 58 VAL QG 1 no 100.0 99.8 25.551 25.610 0.059 80 32 no 0.167 0 0
1 59 MET QB 79 no 100.0 100.0 1.235 1.235 0.000 5 3 no 0.007 0 0
1 59 MET QG 22 no 100.0 99.8 2.532 2.537 0.005 25 12 no 0.113 0 0
1 60 LYS QB 11 no 20.0 100.0 0.000 0.000 0.000 30 12 no 0.000 0 0
1 60 LYS QD 52 no 20.0 100.0 0.009 0.009 0.000 14 7 no 0.000 0 0
1 60 LYS QG 30 no 100.0 100.0 0.000 0.000 0.000 22 9 no 0.030 0 0
1 61 ARG QB 33 no 100.0 100.0 0.002 0.002 0.000 21 13 no 0.130 0 0
1 61 ARG QD 53 no 100.0 0.0 0.000 0.002 0.002 14 13 no 0.130 0 0
1 61 ARG QG 41 no 30.0 99.9 0.186 0.186 0.000 18 11 no 0.025 0 0
1 62 LYS QB 69 no 100.0 100.0 0.001 0.001 0.000 8 1 no 0.093 0 0
1 62 LYS QG 61 no 90.0 99.9 0.437 0.437 0.000 11 1 no 0.061 0 0
1 63 ARG QB 75 no 50.0 99.5 0.073 0.073 0.000 6 1 no 0.061 0 0
1 64 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ILE QG 42 no 60.0 80.7 0.015 0.018 0.004 17 0 no 0.188 0 0
1 68 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 68 LEU QD 26 no 100.0 99.9 0.798 0.798 0.001 23 8 no 0.055 0 0
1 71 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 GLN QB 77 no 90.0 100.0 0.786 0.786 0.000 5 0 no 0.029 0 0
1 72 GLN QE 88 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 72 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 76 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 76 LYS QE 85 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 76 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 77 ARG QB 68 no 100.0 100.0 0.467 0.467 0.000 8 0 no 0.000 0 0
1 77 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 77 ARG QG 82 no 100.0 99.8 2.520 2.525 0.005 4 0 no 0.065 0 0
1 78 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 22 5 no 0.000 0 0
1 79 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ARG QD 93 no 100.0 99.9 0.522 0.523 0.001 1 0 no 0.053 0 0
1 79 ARG QG 92 no 100.0 99.9 1.850 1.852 0.002 1 0 no 0.063 0 0
1 80 MET QB 78 no 80.0 100.0 0.765 0.765 0.000 5 1 no 0.041 0 0
1 80 MET QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 ILE QG 37 no 30.0 98.5 0.028 0.028 0.000 18 1 no 0.065 0 0
1 83 ASN QB 84 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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