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 |
|
|
603037 |
2n7g   |
25805 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n7g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_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 1.007
_Stereo_assign_list.Total_e_high_states 124.864
_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 24 ARG QB 52 no 10.0 100.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 24 ARG QG 51 no 35.0 100.0 0.007 0.007 0.000 18 8 no 0.000 0 0
1 26 LEU QB 93 no 5.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 LEU QD 72 no 100.0 100.0 0.000 0.000 0.000 13 0 no 0.002 0 0
1 28 GLN QB 39 no 25.0 98.8 0.004 0.004 0.000 20 4 no 0.032 0 0
1 28 GLN QG 100 no 70.0 98.7 0.094 0.095 0.001 7 4 no 0.073 0 0
1 29 HIS QB 99 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 30 CYS QB 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 PRO QD 115 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 33 PHE QB 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 ARG QB 50 no 35.0 78.4 0.005 0.007 0.002 18 8 no 0.114 0 0
1 34 ARG QD 57 no 50.0 87.6 0.013 0.014 0.002 17 8 no 0.114 0 0
1 35 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QB 47 no 65.0 100.0 0.354 0.354 0.000 18 0 no 0.022 0 0
1 40 CYS QB 80 no 100.0 99.9 2.719 2.722 0.002 11 0 no 0.093 0 0
1 41 LEU QB 20 no 100.0 74.7 0.117 0.156 0.040 27 8 no 0.216 0 0
1 41 LEU QD 23 no 100.0 99.9 2.799 2.802 0.003 26 8 no 0.109 0 0
1 42 ARG QG 69 no 85.0 99.9 0.057 0.057 0.000 14 0 no 0.023 0 0
1 44 LEU QD 31 no 100.0 99.8 4.749 4.759 0.010 23 4 no 0.116 0 0
1 46 MET QG 54 no 70.0 99.7 0.778 0.781 0.003 17 0 no 0.121 0 0
1 47 LYS QB 68 no 15.0 77.6 0.010 0.012 0.003 14 0 no 0.133 0 0
1 48 PHE QB 92 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 52 HIS QB 91 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 56 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ASP QB 26 no 100.0 98.8 0.543 0.550 0.007 25 6 no 0.081 0 0
1 59 LEU QD 2 no 100.0 98.2 1.041 1.060 0.019 46 18 no 0.144 0 0
1 60 VAL QG 33 no 100.0 99.9 7.822 7.831 0.009 22 6 no 0.104 0 0
1 63 GLY QA 106 no 15.0 100.0 0.185 0.185 0.000 6 2 no 0.000 0 0
1 64 ASP QB 90 no 100.0 89.3 0.178 0.199 0.021 8 0 no 0.196 0 0
1 65 LEU QB 22 no 100.0 84.9 0.321 0.377 0.057 26 8 no 0.202 0 0
1 65 LEU QD 21 no 100.0 97.9 2.264 2.312 0.048 27 12 no 0.208 0 0
1 66 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 66 LEU QD 24 no 90.0 99.5 1.637 1.645 0.008 26 12 no 0.266 0 0
1 69 LEU QD 9 no 100.0 92.2 0.200 0.217 0.017 34 8 no 0.259 0 0
1 73 SER QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 ARG QG 59 no 50.0 99.4 0.051 0.051 0.000 16 0 no 0.070 0 0
1 75 GLY QA 86 no 100.0 99.6 0.696 0.699 0.003 9 2 no 0.086 0 0
1 76 SER QB 6 no 100.0 99.1 4.671 4.714 0.044 37 21 no 0.225 0 0
1 78 GLU QB 43 no 55.0 99.3 0.018 0.019 0.000 20 8 no 0.026 0 0
1 79 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 20 3 no 0.000 0 0
1 80 LEU QD 1 no 100.0 98.1 5.190 5.290 0.101 50 19 no 0.246 0 0
1 81 ARG QB 25 no 100.0 100.0 0.181 0.181 0.000 26 15 no 0.000 0 0
1 81 ARG QG 49 no 100.0 100.0 0.492 0.492 0.000 18 8 no 0.000 0 0
1 82 GLY QA 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 VAL QG 78 no 100.0 0.0 0.000 0.006 0.006 12 0 no 0.077 0 0
1 85 VAL QG 16 no 100.0 98.6 2.366 2.400 0.034 28 8 no 0.213 0 0
1 86 VAL QG 5 no 100.0 99.5 11.736 11.798 0.062 41 9 no 0.162 0 0
1 88 ILE QG 15 no 100.0 99.4 4.282 4.309 0.027 29 2 no 0.162 0 0
1 89 LEU QD 14 no 100.0 99.7 11.981 12.019 0.038 29 0 no 0.189 0 0
1 90 GLY QA 64 no 100.0 98.7 2.053 2.081 0.028 15 7 no 0.225 0 0
1 91 LYS QB 30 no 100.0 99.8 0.712 0.714 0.001 24 8 no 0.076 0 0
1 91 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 92 ASN QB 98 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 95 PHE QB 107 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 96 GLY QA 105 no 100.0 100.0 0.002 0.002 0.000 6 2 no 0.077 0 0
1 98 PRO QD 53 no 95.0 99.5 0.043 0.044 0.000 17 0 no 0.065 0 0
1 99 LEU QD 71 no 30.0 93.7 0.007 0.008 0.001 13 0 no 0.099 0 0
1 101 LEU QD 114 no 90.0 100.0 0.359 0.359 0.000 3 0 no 0.000 0 0
1 105 PRO QB 34 no 100.0 100.0 0.010 0.010 0.000 22 12 no 0.095 0 0
1 105 PRO QG 61 no 100.0 100.0 0.009 0.009 0.000 16 8 no 0.095 0 0
1 106 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 LYS QB 29 no 100.0 96.0 0.670 0.698 0.028 25 16 no 0.487 0 0
1 107 LYS QD 28 no 100.0 96.3 1.475 1.532 0.057 25 14 no 0.487 0 0
1 107 LYS QG 19 no 100.0 76.0 0.032 0.043 0.010 28 16 no 0.147 0 0
1 108 SER QB 36 no 100.0 99.0 0.977 0.987 0.010 21 6 no 0.147 0 0
1 109 ASN QB 97 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 110 GLY QA 89 no 90.0 100.0 0.048 0.048 0.000 8 0 no 0.003 0 0
1 111 ASP QB 88 no 10.0 91.5 0.000 0.000 0.000 8 0 no 0.013 0 0
1 112 VAL QG 4 no 100.0 99.7 11.531 11.561 0.030 42 13 no 0.144 0 0
1 113 ARG QB 13 no 100.0 99.8 0.459 0.460 0.001 31 15 no 0.083 0 0
1 113 ARG QG 18 no 100.0 99.8 7.503 7.522 0.018 28 12 no 0.151 0 0
1 115 LEU QB 12 no 100.0 86.8 0.002 0.002 0.000 31 15 no 0.107 0 0
1 115 LEU QD 3 no 100.0 99.6 3.469 3.482 0.013 45 23 no 0.154 0 0
1 117 TYR QB 83 no 80.0 97.8 0.022 0.022 0.000 10 0 no 0.193 0 0
1 118 CYS QB 35 no 100.0 97.6 1.712 1.755 0.043 21 6 no 0.189 0 0
1 119 ASP QB 102 no 50.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 120 LEU QD 10 no 100.0 99.6 4.679 4.697 0.018 32 12 no 0.133 0 0
1 122 LYS QB 17 no 100.0 78.0 0.058 0.075 0.017 28 12 no 0.209 0 0
1 122 LYS QD 32 no 100.0 98.1 1.680 1.712 0.032 23 12 no 0.246 0 0
1 122 LYS QG 74 no 90.0 80.9 0.001 0.001 0.000 13 8 no 0.052 0 0
1 123 ILE QG 44 no 100.0 84.2 0.074 0.088 0.014 19 3 no 0.140 0 0
1 124 HIS QB 109 no 20.0 92.3 0.028 0.031 0.002 4 0 no 0.218 0 0
1 125 ARG QB 42 no 100.0 99.3 0.744 0.749 0.005 20 8 no 0.137 0 0
1 125 ARG QG 56 no 95.0 99.7 1.874 1.879 0.005 17 8 no 0.103 0 0
1 127 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 128 LEU QD 7 no 100.0 99.2 5.317 5.358 0.041 35 11 no 0.259 0 0
1 129 LEU QD 84 no 95.0 96.8 0.206 0.213 0.007 9 0 no 0.118 0 0
1 130 GLU QB 37 no 100.0 88.3 0.102 0.116 0.014 21 8 no 0.141 0 0
1 130 GLU QG 55 no 100.0 95.5 0.099 0.103 0.005 17 8 no 0.237 0 0
1 131 VAL QG 8 no 100.0 99.3 0.308 0.310 0.002 34 4 no 0.070 0 0
1 132 LEU QB 45 no 100.0 96.8 0.006 0.007 0.000 19 5 no 0.145 0 0
1 132 LEU QD 27 no 80.0 99.5 0.655 0.658 0.003 25 9 no 0.109 0 0
1 133 ASP QB 77 no 100.0 100.0 0.001 0.001 0.000 12 0 no 0.089 0 0
1 134 MET QB 41 no 90.0 70.6 0.008 0.011 0.003 20 8 no 0.139 0 0
1 134 MET QG 40 no 35.0 99.4 0.419 0.422 0.003 20 8 no 0.194 0 0
1 135 TYR QB 95 no 85.0 100.0 0.043 0.043 0.000 7 0 no 0.000 0 0
1 136 PRO QB 58 no 100.0 0.0 0.000 0.000 0.000 17 12 no 0.000 0 0
1 136 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 19 12 no 0.000 0 0
1 136 PRO QG 65 no 100.0 0.0 0.000 0.000 0.000 15 12 no 0.000 0 0
1 137 GLU QG 70 no 70.0 72.1 0.006 0.008 0.002 13 0 no 0.067 0 0
1 138 PHE QB 82 no 100.0 97.9 0.183 0.187 0.004 10 0 no 0.169 0 0
1 139 SER QB 60 no 80.0 81.5 0.032 0.039 0.007 16 4 no 0.210 0 0
1 140 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 142 PHE QB 87 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 143 TRP QB 94 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 144 SER QB 75 no 25.0 90.8 0.001 0.001 0.000 12 0 no 0.030 0 0
1 146 LEU QD 63 no 100.0 99.9 0.630 0.631 0.001 15 0 no 0.123 0 0
1 147 GLU QG 81 no 40.0 100.0 0.002 0.002 0.000 10 0 no 0.000 0 0
1 150 PHE QB 79 no 100.0 99.8 0.068 0.068 0.000 11 0 no 0.035 0 0
1 151 ASN QB 85 no 100.0 100.0 2.420 2.420 0.000 9 1 no 0.027 0 0
1 151 ASN QD 108 no 100.0 99.6 1.002 1.006 0.004 5 1 no 0.266 0 0
1 152 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.000 0 0
1 152 LEU QD 11 no 100.0 99.8 4.553 4.561 0.008 31 12 no 0.147 0 0
1 153 ARG QB 66 no 55.0 52.6 0.000 0.000 0.000 14 0 no 0.033 0 0
1 154 ASP QB 101 no 10.0 27.3 0.000 0.000 0.000 6 0 no 0.060 0 0
stop_
save_
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