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 |
|
|
449325 |
2oqp   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2oqp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 125
_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 20
_Stereo_assign_list.Total_e_low_states 2.404
_Stereo_assign_list.Total_e_high_states 117.925
_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 GLN QB 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 ASP QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 MET QB 74 no 60.0 97.1 0.474 0.488 0.014 5 0 no 0.233 0 0
1 9 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 MET QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ARG QG 122 no 10.0 100.0 0.010 0.010 0.000 1 0 no 0.000 0 0
1 13 GLN QB 106 no 20.0 100.0 0.026 0.026 0.000 3 1 no 0.000 0 0
1 13 GLN QG 92 no 25.0 100.0 0.018 0.018 0.000 4 0 no 0.000 0 0
1 14 LEU QB 60 no 5.0 100.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 14 LEU QD 6 no 100.0 99.1 4.957 5.001 0.044 32 8 no 0.924 0 1
1 15 ILE QG 67 no 85.0 100.0 0.171 0.171 0.000 6 3 no 0.000 0 0
1 16 ASP QB 63 no 100.0 100.0 1.042 1.042 0.000 6 0 no 0.000 0 0
1 17 ILE QG 79 no 5.0 98.6 0.004 0.004 0.000 5 1 no 0.028 0 0
1 18 VAL QG 4 no 100.0 99.7 7.877 7.899 0.022 42 14 no 0.538 0 1
1 19 ASP QB 66 no 10.0 88.6 0.033 0.038 0.004 6 2 no 0.206 0 0
1 20 GLN QG 36 no 5.0 0.2 0.000 0.034 0.034 9 0 no 0.791 0 1
1 21 LEU QB 46 no 100.0 99.6 1.062 1.067 0.005 8 2 no 0.282 0 0
1 21 LEU QD 13 no 100.0 99.8 6.035 6.049 0.014 16 3 no 0.317 0 0
1 22 LYS QG 41 no 75.0 100.0 0.680 0.680 0.000 9 3 no 0.053 0 0
1 23 ASN QB 103 no 45.0 100.0 0.053 0.053 0.000 3 0 no 0.000 0 0
1 24 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 26 ASN QB 121 no 5.0 99.9 0.030 0.030 0.000 1 0 no 0.019 0 0
1 27 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 28 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 LEU QD 11 no 100.0 100.0 7.123 7.123 0.000 20 3 no 0.000 0 0
1 29 VAL QG 8 no 100.0 100.0 1.504 1.504 0.000 27 9 no 0.009 0 0
1 30 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 30 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 32 PHE QB 31 no 100.0 100.0 1.735 1.735 0.000 11 5 no 0.002 0 0
1 33 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 33 LEU QD 1 no 100.0 100.0 8.228 8.228 0.000 50 14 no 0.000 0 0
1 34 PRO QB 53 no 45.0 99.7 0.006 0.006 0.000 7 0 no 0.018 0 0
1 34 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 34 PRO QG 102 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.037 0 0
1 36 PRO QB 21 no 55.0 12.2 0.043 0.351 0.308 13 4 yes 1.250 1 8
1 36 PRO QD 33 no 100.0 100.0 0.341 0.341 0.000 10 3 no 0.000 0 0
1 36 PRO QG 17 no 100.0 64.5 1.734 2.688 0.954 14 2 yes 1.526 9 19
1 37 GLU QB 101 no 25.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 38 ASP QB 73 no 25.0 99.6 0.007 0.007 0.000 5 0 no 0.025 0 0
1 39 VAL QG 3 no 100.0 93.5 1.202 1.285 0.083 48 14 no 0.722 0 2
1 40 GLU QB 22 no 100.0 75.1 0.021 0.029 0.007 13 7 no 0.312 0 0
1 40 GLU QG 29 no 100.0 99.3 1.799 1.811 0.012 11 2 no 0.168 0 0
1 42 ASN QB 40 no 70.0 99.2 0.446 0.449 0.003 9 3 no 0.235 0 0
1 43 CYS QB 15 no 10.0 2.0 0.000 0.014 0.013 15 12 no 0.219 0 0
1 44 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 44 GLU QG 47 no 15.0 77.9 0.006 0.008 0.002 8 4 no 0.151 0 0
1 45 TRP QB 120 no 100.0 100.0 0.808 0.808 0.000 1 0 no 0.000 0 0
1 46 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 48 PHE QB 12 no 95.0 98.3 0.270 0.275 0.005 17 2 no 0.260 0 0
1 50 CYS QB 57 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 51 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.035 0 0
1 52 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 53 LYS QG 61 no 40.0 100.0 0.230 0.230 0.000 6 0 no 0.025 0 0
1 55 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 55 GLN QG 104 no 100.0 100.0 0.527 0.527 0.000 3 1 no 0.000 0 0
1 56 LEU QD 10 no 100.0 100.0 11.145 11.146 0.000 23 7 no 0.091 0 0
1 57 LYS QB 19 no 100.0 98.9 0.170 0.172 0.002 14 5 no 0.171 0 0
1 57 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 58 SER QB 25 no 15.0 99.7 0.002 0.002 0.000 12 1 no 0.010 0 0
1 60 ASN QB 52 no 85.0 96.0 0.129 0.134 0.005 7 0 no 0.212 0 0
1 63 ASN QB 100 no 100.0 100.0 0.872 0.872 0.000 3 0 no 0.000 0 0
1 64 ASN QB 37 no 70.0 99.8 0.432 0.433 0.001 9 1 no 0.100 0 0
1 65 GLU QG 35 no 100.0 99.9 1.736 1.737 0.001 9 0 no 0.088 0 0
1 66 ARG QG 107 no 95.0 99.3 0.565 0.569 0.004 3 2 no 0.166 0 0
1 67 ILE QG 20 no 75.0 57.3 0.404 0.705 0.301 13 3 yes 1.089 2 8
1 68 ILE QG 27 no 100.0 99.7 0.672 0.674 0.002 12 5 no 0.104 0 0
1 69 ASN QB 18 no 100.0 99.5 1.075 1.080 0.005 14 3 no 0.144 0 0
1 70 VAL QG 7 no 100.0 99.9 8.506 8.511 0.006 28 8 no 0.166 0 0
1 71 SER QB 28 no 85.0 100.0 0.998 0.998 0.000 11 2 no 0.053 0 0
1 72 ILE QG 78 no 30.0 98.6 0.015 0.015 0.000 5 1 no 0.067 0 0
1 73 LYS QG 112 no 50.0 100.0 0.162 0.162 0.000 2 0 no 0.004 0 0
1 74 LYS QB 77 no 10.0 100.0 0.028 0.028 0.000 5 1 no 0.000 0 0
1 74 LYS QG 99 no 25.0 100.0 0.091 0.091 0.000 3 0 no 0.020 0 0
1 75 LEU QD 9 no 100.0 100.0 3.317 3.317 0.000 25 2 no 0.000 0 0
1 76 LYS QB 83 no 20.0 100.0 0.033 0.033 0.000 5 3 no 0.000 0 0
1 76 LYS QE 80 no 30.0 100.0 0.015 0.015 0.000 5 2 no 0.000 0 0
1 79 PRO QB 39 no 75.0 58.2 0.219 0.377 0.157 9 2 no 0.907 0 5
1 79 PRO QD 51 no 100.0 0.0 0.000 0.083 0.083 7 0 no 0.860 0 3
1 80 PRO QD 111 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.152 0 0
1 91 ARG QB 95 no 80.0 98.9 0.840 0.850 0.009 4 1 no 0.304 0 0
1 92 LEU QD 26 no 100.0 100.0 2.823 2.823 0.000 12 2 no 0.029 0 0
1 94 CYS QB 23 no 70.0 98.1 0.589 0.600 0.011 13 11 no 0.219 0 0
1 95 PRO QB 71 no 35.0 85.2 0.569 0.668 0.099 5 0 no 0.766 0 3
1 95 PRO QD 85 no 10.0 66.8 0.002 0.003 0.001 5 5 no 0.101 0 0
1 96 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 98 ASP QB 98 no 10.0 99.7 0.004 0.004 0.000 3 0 no 0.016 0 0
1 100 TYR QB 76 no 5.0 99.5 0.058 0.058 0.000 5 1 no 0.058 0 0
1 101 GLU QB 125 no 50.0 99.8 0.150 0.150 0.000 1 1 no 0.058 0 0
1 101 GLU QG 55 no 55.0 99.7 0.117 0.117 0.000 7 1 no 0.067 0 0
1 102 LYS QB 14 no 85.0 98.9 0.452 0.457 0.005 16 5 no 0.238 0 0
1 102 LYS QE 82 no 100.0 100.0 0.896 0.896 0.000 5 3 no 0.037 0 0
1 102 LYS QG 56 no 100.0 0.0 0.000 0.003 0.003 7 2 no 0.167 0 0
1 103 LYS QB 59 no 25.0 100.0 0.001 0.001 0.000 7 4 no 0.000 0 0
1 104 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 105 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 105 PRO QD 38 no 95.0 86.8 0.169 0.195 0.026 9 2 no 0.283 0 0
1 106 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 GLU QG 54 no 85.0 99.6 0.450 0.452 0.002 7 1 no 0.181 0 0
1 108 PHE QB 30 no 95.0 100.0 0.054 0.054 0.000 11 3 no 0.000 0 0
1 109 LEU QB 75 no 100.0 96.9 1.141 1.177 0.036 5 1 no 0.241 0 0
1 109 LEU QD 5 no 100.0 99.9 9.838 9.851 0.013 37 8 no 0.481 0 0
1 110 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 110 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 112 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 113 LYS QB 58 no 100.0 100.0 0.673 0.673 0.000 7 3 no 0.032 0 0
1 113 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 LEU QB 16 no 95.0 93.5 0.386 0.413 0.027 14 0 no 0.546 0 1
1 116 LEU QB 86 no 100.0 100.0 1.617 1.618 0.000 4 0 no 0.047 0 0
1 116 LEU QD 2 no 100.0 99.4 10.646 10.709 0.062 48 13 no 0.613 0 3
1 117 GLN QB 115 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 117 GLN QG 44 no 30.0 100.0 0.047 0.047 0.000 8 0 no 0.000 0 0
1 118 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 120 ILE QG 43 no 100.0 99.8 1.653 1.656 0.003 8 0 no 0.109 0 0
1 121 HIS QB 49 no 100.0 80.1 0.005 0.006 0.001 7 0 no 0.168 0 0
1 122 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 GLN QG 70 no 100.0 99.8 3.041 3.049 0.007 5 0 no 0.165 0 0
1 123 HIS QB 69 no 45.0 100.0 0.098 0.098 0.000 5 0 no 0.000 0 0
1 124 LEU QB 68 no 15.0 100.0 0.002 0.002 0.000 5 0 no 0.000 0 0
1 126 SER QB 109 no 65.0 100.0 0.097 0.097 0.000 2 0 no 0.024 0 0
1 127 ARG QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 SER QB 119 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 132 GLU QB 118 no 30.0 88.5 0.010 0.012 0.001 1 0 no 0.129 0 0
1 133 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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