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 |
|
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396335 |
1sb0   |
6095 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1sb0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 128
_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 0.602
_Stereo_assign_list.Total_e_high_states 172.110
_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 VAL QG 93 no 70.0 100.0 0.052 0.052 0.000 4 0 no 0.000 0 0
1 3 ARG QG 57 no 60.0 99.5 0.794 0.797 0.004 8 0 no 0.162 0 0
1 4 LYS QB 53 no 25.0 73.5 0.003 0.004 0.001 9 3 no 0.052 0 0
1 4 LYS QD 18 no 85.0 85.8 0.071 0.082 0.012 16 7 no 0.140 0 0
1 4 LYS QE 68 no 15.0 88.5 0.029 0.033 0.004 7 5 no 0.090 0 0
1 4 LYS QG 119 no 75.0 100.0 0.016 0.016 0.000 2 1 no 0.000 0 0
1 5 GLY QA 118 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 6 TRP QB 31 no 95.0 87.0 0.008 0.010 0.001 13 2 no 0.100 0 0
1 8 GLU QB 51 no 50.0 99.5 0.564 0.567 0.003 9 0 no 0.166 0 0
1 9 HIS QB 59 no 10.0 15.4 0.001 0.007 0.006 8 1 no 0.109 0 0
1 10 VAL QG 3 no 100.0 100.0 13.755 13.756 0.002 37 14 no 0.098 0 0
1 12 GLN QB 63 no 90.0 98.3 0.199 0.202 0.003 7 0 no 0.093 0 0
1 12 GLN QE 128 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 ASP QB 62 no 45.0 98.7 0.183 0.185 0.002 7 0 no 0.085 0 0
1 14 LEU QB 19 no 85.0 99.4 0.128 0.129 0.001 16 8 no 0.036 0 0
1 14 LEU QD 5 no 100.0 100.0 16.655 16.658 0.003 31 17 no 0.083 0 0
1 15 ARG QB 86 no 95.0 95.9 0.024 0.025 0.001 5 2 no 0.101 0 0
1 15 ARG QD 127 no 5.0 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 15 ARG QG 88 no 95.0 100.0 0.210 0.210 0.000 5 3 no 0.000 0 0
1 16 SER QB 96 no 80.0 8.6 0.001 0.009 0.008 4 1 no 0.142 0 0
1 17 HIS QB 47 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 18 LEU QB 13 no 100.0 99.9 2.045 2.047 0.003 18 6 no 0.073 0 0
1 18 LEU QD 7 no 100.0 99.9 8.095 8.099 0.004 28 13 no 0.102 0 0
1 19 VAL QG 4 no 100.0 100.0 15.736 15.741 0.005 35 18 no 0.112 0 0
1 20 HIS QB 72 no 50.0 97.6 0.242 0.248 0.006 6 0 no 0.149 0 0
1 21 LYS QB 41 no 95.0 99.8 1.401 1.404 0.003 11 6 no 0.143 0 0
1 21 LYS QG 50 no 90.0 23.1 0.001 0.004 0.003 10 6 no 0.077 0 0
1 22 LEU QB 20 no 100.0 98.3 2.154 2.191 0.037 15 3 no 0.255 0 0
1 23 VAL QG 12 no 100.0 100.0 15.312 15.316 0.004 18 6 no 0.089 0 0
1 24 GLN QE 122 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 24 GLN QG 46 no 100.0 99.7 1.249 1.253 0.003 10 2 no 0.118 0 0
1 26 ILE QG 29 no 90.0 83.7 0.193 0.230 0.038 13 1 no 0.255 0 0
1 27 PHE QB 26 no 100.0 100.0 0.000 0.000 0.000 14 7 no 0.011 0 0
1 28 PRO QB 78 no 100.0 100.0 0.009 0.009 0.000 5 0 no 0.163 0 0
1 30 PRO QB 77 no 95.0 99.9 0.776 0.777 0.001 5 0 no 0.055 0 0
1 31 ASP QB 56 no 20.0 65.7 0.005 0.007 0.002 8 0 no 0.132 0 0
1 32 PRO QB 61 no 100.0 100.0 1.513 1.513 0.000 7 0 no 0.014 0 0
1 32 PRO QG 100 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 35 LEU QB 85 no 100.0 100.0 1.906 1.906 0.000 5 2 no 0.025 0 0
1 35 LEU QD 81 no 100.0 100.0 0.793 0.793 0.000 5 1 no 0.031 0 0
1 36 LYS QB 80 no 30.0 2.2 0.000 0.004 0.004 5 1 no 0.083 0 0
1 36 LYS QG 95 no 85.0 56.7 0.001 0.002 0.001 4 1 no 0.070 0 0
1 38 ARG QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 MET QB 67 no 95.0 74.9 0.003 0.004 0.001 7 3 no 0.092 0 0
1 40 MET QG 39 no 100.0 99.6 0.253 0.254 0.001 11 4 no 0.057 0 0
1 42 ASN QB 65 no 85.0 82.0 0.013 0.015 0.003 7 2 no 0.107 0 0
1 42 ASN QD 121 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 43 LEU QD 6 no 100.0 97.9 6.343 6.479 0.136 28 7 no 0.499 0 0
1 44 VAL QG 15 no 100.0 100.0 17.829 17.830 0.001 17 5 no 0.057 0 0
1 48 LYS QE 97 no 80.0 100.0 0.334 0.334 0.000 4 4 no 0.007 0 0
1 48 LYS QG 28 no 100.0 100.0 0.771 0.771 0.000 14 9 no 0.012 0 0
1 49 LYS QB 49 no 55.0 44.8 0.008 0.018 0.010 10 4 no 0.116 0 0
1 49 LYS QD 120 no 100.0 99.7 0.118 0.118 0.000 2 2 no 0.043 0 0
1 49 LYS QG 60 no 100.0 98.1 0.111 0.114 0.002 8 4 no 0.052 0 0
1 50 VAL QG 8 no 100.0 98.0 2.673 2.727 0.054 27 11 no 0.370 0 0
1 51 GLU QB 11 no 100.0 99.9 1.786 1.788 0.001 19 9 no 0.055 0 0
1 51 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 13 9 no 0.000 0 0
1 52 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 53 ASP QB 52 no 100.0 97.5 2.076 2.128 0.052 9 1 no 0.370 0 0
1 54 MET QB 54 no 100.0 95.5 0.017 0.018 0.001 9 4 no 0.057 0 0
1 54 MET QG 16 no 100.0 100.0 0.099 0.099 0.000 17 7 no 0.000 0 0
1 55 TYR QB 36 no 5.0 100.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 56 GLU QB 33 no 100.0 0.0 0.000 0.006 0.006 12 4 no 0.072 0 0
1 56 GLU QG 38 no 45.0 86.1 0.035 0.041 0.006 11 4 no 0.100 0 0
1 59 ASN QB 66 no 70.0 30.6 0.000 0.000 0.000 7 3 no 0.029 0 0
1 59 ASN QD 107 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 61 ARG QB 27 no 100.0 100.0 0.269 0.269 0.000 14 8 no 0.000 0 0
1 61 ARG QD 17 no 100.0 99.7 3.136 3.145 0.010 17 13 no 0.140 0 0
1 61 ARG QG 34 no 100.0 99.7 0.767 0.769 0.002 12 7 no 0.048 0 0
1 62 ASP QB 92 no 35.0 37.5 0.002 0.005 0.003 4 0 no 0.105 0 0
1 63 GLU QG 45 no 60.0 99.9 0.759 0.760 0.001 10 2 no 0.058 0 0
1 64 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 65 TYR QB 43 no 90.0 100.0 0.003 0.003 0.000 10 0 no 0.000 0 0
1 66 HIS QB 42 no 100.0 99.7 0.219 0.220 0.001 10 0 no 0.030 0 0
1 67 LEU QB 94 no 100.0 100.0 0.046 0.046 0.000 4 1 no 0.000 0 0
1 67 LEU QD 14 no 100.0 98.4 2.075 2.110 0.035 17 5 no 0.261 0 0
1 68 LEU QB 10 no 100.0 100.0 3.895 3.895 0.000 20 9 no 0.003 0 0
1 68 LEU QD 1 no 100.0 100.0 11.196 11.200 0.004 43 25 no 0.103 0 0
1 70 GLU QB 99 no 100.0 100.0 0.159 0.159 0.000 3 0 no 0.000 0 0
1 70 GLU QG 91 no 65.0 99.7 0.737 0.739 0.002 4 0 no 0.059 0 0
1 71 LYS QB 22 no 100.0 0.0 0.000 0.002 0.002 15 6 no 0.037 0 0
1 71 LYS QD 24 no 100.0 21.3 0.001 0.004 0.003 15 11 no 0.049 0 0
1 71 LYS QG 9 no 100.0 99.9 3.700 3.705 0.004 24 14 no 0.056 0 0
1 72 ILE QG 73 no 100.0 99.6 0.800 0.803 0.003 6 1 no 0.068 0 0
1 73 TYR QB 30 no 100.0 100.0 0.008 0.008 0.000 13 2 no 0.130 0 0
1 74 LYS QB 105 no 95.0 99.6 0.357 0.358 0.001 3 2 no 0.063 0 0
1 74 LYS QG 84 no 100.0 99.8 0.859 0.861 0.002 5 2 no 0.101 0 0
1 75 ILE QG 37 no 100.0 99.8 1.063 1.065 0.002 11 3 no 0.070 0 0
1 76 GLN QB 48 no 100.0 99.9 0.895 0.896 0.001 10 4 no 0.074 0 0
1 76 GLN QE 104 no 100.0 100.0 0.001 0.001 0.000 3 2 no 0.091 0 0
1 76 GLN QG 21 no 95.0 99.6 0.828 0.832 0.003 15 5 no 0.083 0 0
1 77 LYS QB 25 no 80.0 27.7 0.003 0.011 0.008 14 5 no 0.144 0 0
1 77 LYS QD 101 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.007 0 0
1 77 LYS QE 69 no 100.0 99.9 1.221 1.222 0.001 7 6 no 0.074 0 0
1 77 LYS QG 23 no 20.0 99.2 0.189 0.190 0.002 15 8 no 0.084 0 0
1 78 GLU QB 79 no 100.0 99.8 2.679 2.686 0.007 5 1 no 0.131 0 0
1 78 GLU QG 74 no 90.0 99.2 0.869 0.877 0.007 6 2 no 0.101 0 0
1 79 LEU QB 55 no 65.0 97.8 0.168 0.172 0.004 8 0 no 0.096 0 0
1 79 LEU QD 76 no 100.0 99.8 1.722 1.725 0.004 5 0 no 0.102 0 0
1 80 GLU QB 116 no 30.0 98.3 0.018 0.018 0.000 2 0 no 0.061 0 0
1 81 GLU QB 103 no 50.0 47.6 0.001 0.003 0.001 3 2 no 0.050 0 0
1 81 GLU QG 83 no 90.0 95.4 0.063 0.066 0.003 5 2 no 0.147 0 0
1 82 LYS QG 75 no 35.0 99.3 0.042 0.043 0.000 5 0 no 0.070 0 0
1 84 ARG QB 82 no 95.0 51.5 0.002 0.003 0.002 5 2 no 0.084 0 0
1 84 ARG QG 64 no 100.0 97.6 0.261 0.268 0.006 7 2 no 0.205 0 0
1 86 ARG QB 71 no 25.0 17.8 0.000 0.001 0.001 6 0 no 0.084 0 0
2 2 GLU QB 115 no 50.0 85.9 0.037 0.043 0.006 2 0 no 0.158 0 0
2 4 ARG QD 90 no 100.0 99.6 1.585 1.592 0.007 4 0 no 0.126 0 0
2 6 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 GLU QB 113 no 15.0 98.4 0.001 0.001 0.000 2 0 no 0.021 0 0
2 7 GLU QG 112 no 50.0 99.8 1.141 1.143 0.002 2 0 no 0.165 0 0
2 8 LEU QB 98 no 95.0 100.0 1.455 1.455 0.001 3 0 no 0.046 0 0
2 8 LEU QD 44 no 100.0 99.9 5.703 5.708 0.005 10 2 no 0.104 0 0
2 9 GLU QB 70 no 10.0 92.2 0.030 0.032 0.003 6 0 no 0.105 0 0
2 9 GLU QG 111 no 15.0 100.0 0.048 0.048 0.000 2 0 no 0.000 0 0
2 10 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
2 11 LEU QB 126 no 100.0 100.0 0.162 0.162 0.000 1 0 no 0.000 0 0
2 12 LEU QB 58 no 100.0 99.8 0.760 0.762 0.002 8 1 no 0.068 0 0
2 12 LEU QD 2 no 100.0 99.8 3.039 3.044 0.005 39 20 no 0.143 0 0
2 13 MET QB 89 no 90.0 100.0 0.167 0.167 0.000 4 0 no 0.000 0 0
2 16 GLU QB 87 no 20.0 26.4 0.001 0.005 0.004 5 3 no 0.094 0 0
2 16 GLU QG 106 no 80.0 100.0 1.296 1.296 0.000 3 3 no 0.046 0 0
2 19 LEU QB 125 no 95.0 100.0 0.002 0.002 0.000 1 0 no 0.105 0 0
2 19 LEU QD 40 no 35.0 99.6 0.331 0.332 0.001 11 6 no 0.056 0 0
2 20 LYS QB 124 no 30.0 99.4 0.056 0.056 0.000 1 0 no 0.078 0 0
2 20 LYS QG 109 no 40.0 100.0 0.081 0.081 0.000 2 0 no 0.000 0 0
2 21 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 23 GLN QB 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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