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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491217 |
2l57   |
17267 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l57
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 147
_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 0.458
_Stereo_assign_list.Total_e_high_states 64.094
_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 3 LEU QD 106 no 95.0 99.9 1.972 1.974 0.002 4 1 no 0.073 0 0
1 4 GLU QB 118 no 95.0 99.6 1.581 1.587 0.006 3 1 no 0.175 0 0
1 6 ILE QG 97 no 95.0 99.7 0.957 0.960 0.002 5 0 no 0.174 0 0
1 8 GLN QB 144 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 GLN QE 130 no 65.0 99.5 0.450 0.453 0.002 2 0 no 0.097 0 0
1 9 ILE QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ASN QB 121 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 10 ASN QD 120 no 30.0 100.0 0.001 0.001 0.000 3 3 no 0.000 0 0
1 11 PHE QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLN QE 113 no 35.0 99.2 0.227 0.229 0.002 4 2 no 0.104 0 0
1 12 GLN QG 147 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 13 SER QB 53 no 80.0 98.9 0.659 0.666 0.008 9 3 no 0.163 0 0
1 14 ILE QG 96 no 35.0 98.7 0.343 0.348 0.004 5 0 no 0.141 0 0
1 15 ASN QD 75 no 55.0 99.7 0.441 0.443 0.002 7 0 no 0.084 0 0
1 16 VAL QG 15 no 85.0 98.5 0.590 0.599 0.009 19 3 no 0.186 0 0
1 17 VAL QG 9 no 20.0 85.0 0.006 0.007 0.001 26 5 no 0.085 0 0
1 18 GLU QB 112 no 70.0 99.7 1.382 1.386 0.004 4 2 no 0.123 0 0
1 19 ASN QB 33 no 100.0 99.3 0.644 0.648 0.005 13 8 no 0.123 0 0
1 19 ASN QD 71 no 80.0 99.1 0.642 0.648 0.006 8 4 no 0.147 0 0
1 20 LEU QB 95 no 10.0 100.0 0.006 0.006 0.000 6 4 no 0.000 0 0
1 20 LEU QD 10 no 80.0 99.9 1.725 1.726 0.001 26 9 no 0.099 0 0
1 22 GLU QB 70 no 80.0 99.7 0.576 0.577 0.001 8 3 no 0.080 0 0
1 24 LYS QB 143 no 50.0 92.8 0.027 0.029 0.002 1 0 no 0.202 0 0
1 26 GLY QA 79 no 55.0 99.3 0.942 0.949 0.006 7 3 no 0.193 0 0
1 27 ILE QG 105 no 50.0 99.8 0.249 0.250 0.001 4 1 no 0.068 0 0
1 28 PRO QB 31 no 100.0 66.2 0.000 0.000 0.000 13 7 no 0.010 0 0
1 28 PRO QG 29 no 50.0 99.2 0.158 0.159 0.001 13 5 no 0.092 0 0
1 30 ILE QG 51 no 45.0 92.3 0.081 0.088 0.007 9 0 no 0.215 0 0
1 31 ILE QG 37 no 95.0 97.6 0.155 0.159 0.004 12 4 no 0.131 0 0
1 32 MET QB 26 no 100.0 99.5 1.457 1.463 0.007 13 0 no 0.173 0 0
1 32 MET QG 28 no 25.0 52.4 0.008 0.016 0.008 13 3 no 0.167 0 0
1 34 LYS QB 52 no 55.0 28.8 0.011 0.039 0.028 9 2 no 0.377 0 0
1 34 LYS QD 56 no 65.0 93.6 0.457 0.488 0.031 9 5 no 0.282 0 0
1 36 ASP QB 116 no 85.0 99.5 2.153 2.164 0.010 3 0 no 0.230 0 0
1 38 CYS QB 90 no 80.0 98.2 0.877 0.893 0.016 6 2 no 0.208 0 0
1 39 PRO QB 119 no 100.0 99.9 0.701 0.702 0.001 3 2 no 0.092 0 0
1 39 PRO QD 89 no 45.0 82.0 0.000 0.000 0.000 6 2 no 0.029 0 0
1 41 CYS QB 142 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 VAL QG 34 no 80.0 100.0 1.365 1.365 0.000 12 3 no 0.000 0 0
1 43 GLU QB 135 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 43 GLU QG 41 no 60.0 95.3 0.181 0.190 0.009 12 6 no 0.257 0 0
1 44 MET QB 59 no 5.0 95.7 0.008 0.008 0.000 9 6 no 0.072 0 0
1 44 MET QG 23 no 25.0 95.9 0.089 0.093 0.004 14 7 no 0.129 0 0
1 45 GLN QB 69 no 65.0 99.4 0.204 0.206 0.001 8 3 no 0.082 0 0
1 45 GLN QE 134 no 10.0 99.8 0.143 0.144 0.000 2 2 no 0.050 0 0
1 45 GLN QG 36 no 70.0 99.9 0.236 0.237 0.000 12 4 no 0.048 0 0
1 46 LYS QB 84 no 60.0 95.0 0.056 0.059 0.003 6 0 no 0.178 0 0
1 46 LYS QE 133 no 10.0 28.6 0.002 0.007 0.005 2 2 no 0.202 0 0
1 46 LYS QG 88 no 50.0 99.0 0.566 0.572 0.006 6 2 no 0.202 0 0
1 47 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 47 GLU QG 132 no 60.0 99.6 0.136 0.136 0.000 2 1 no 0.081 0 0
1 48 LEU QB 81 no 100.0 100.0 0.002 0.002 0.000 7 4 no 0.126 0 0
1 48 LEU QD 7 no 60.0 100.0 0.102 0.102 0.000 32 13 no 0.012 0 0
1 49 SER QB 115 no 100.0 100.0 0.003 0.003 0.000 3 0 no 0.116 0 0
1 51 VAL QG 8 no 85.0 99.9 3.073 3.077 0.004 30 12 no 0.134 0 0
1 52 SER QB 42 no 95.0 99.9 0.733 0.733 0.000 11 0 no 0.096 0 0
1 53 LYS QB 141 no 35.0 100.0 0.170 0.170 0.000 1 0 no 0.004 0 0
1 54 GLU QG 128 no 30.0 88.1 0.039 0.045 0.005 2 0 no 0.240 0 0
1 55 ARG QB 68 no 10.0 97.9 0.114 0.116 0.002 8 3 no 0.119 0 0
1 55 ARG QD 20 no 35.0 98.7 0.095 0.097 0.001 15 11 no 0.104 0 0
1 55 ARG QG 40 no 85.0 99.5 1.111 1.117 0.006 12 5 no 0.175 0 0
1 57 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QB 91 no 15.0 70.4 0.001 0.002 0.000 6 3 no 0.098 0 0
1 59 PHE QB 48 no 45.0 95.2 0.009 0.010 0.000 10 4 no 0.073 0 0
1 60 ASN QB 21 no 10.0 91.5 0.010 0.011 0.001 14 5 no 0.085 0 0
1 60 ASN QD 78 no 30.0 99.4 0.141 0.142 0.001 7 3 no 0.066 0 0
1 61 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 62 TYR QB 111 no 20.0 99.5 0.029 0.029 0.000 4 2 no 0.054 0 0
1 63 TYR QB 67 no 90.0 61.5 0.006 0.010 0.004 8 3 no 0.206 0 0
1 65 ARG QB 83 no 90.0 96.4 0.197 0.205 0.007 6 0 no 0.170 0 0
1 65 ARG QG 101 no 100.0 99.7 2.044 2.049 0.005 5 2 no 0.111 0 0
1 66 LEU QB 66 no 45.0 69.4 0.026 0.037 0.011 8 3 no 0.229 0 0
1 66 LEU QD 11 no 90.0 99.6 1.794 1.801 0.007 23 4 no 0.140 0 0
1 68 GLU QB 72 no 85.0 99.3 0.569 0.573 0.004 8 5 no 0.242 0 0
1 70 LYS QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LYS QG 47 no 35.0 99.1 0.051 0.052 0.000 10 4 no 0.082 0 0
1 71 ASN QB 39 no 65.0 94.6 0.063 0.066 0.004 12 5 no 0.125 0 0
1 71 ASN QD 65 no 55.0 96.8 0.321 0.332 0.011 8 3 no 0.242 0 0
1 72 ILE QG 63 no 55.0 89.0 0.028 0.032 0.003 8 0 no 0.221 0 0
1 73 ASP QB 125 no 5.0 98.7 0.004 0.004 0.000 2 0 no 0.022 0 0
1 74 LEU QD 3 no 100.0 99.9 5.593 5.596 0.004 37 11 no 0.102 0 0
1 76 TYR QB 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 77 LYS QB 30 no 10.0 83.7 0.008 0.009 0.001 13 7 no 0.087 0 0
1 77 LYS QD 17 no 70.0 99.9 0.441 0.441 0.001 16 10 no 0.074 0 0
1 77 LYS QE 139 no 25.0 96.8 0.018 0.018 0.001 1 0 no 0.089 0 0
1 77 LYS QG 54 no 100.0 100.0 0.000 0.000 0.000 9 4 no 0.026 0 0
1 78 TYR QB 19 no 15.0 71.9 0.003 0.004 0.001 15 5 no 0.077 0 0
1 79 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 81 ASN QB 110 no 75.0 6.1 0.000 0.003 0.003 4 2 no 0.179 0 0
1 81 ASN QD 109 no 35.0 98.0 0.127 0.130 0.003 4 2 no 0.095 0 0
1 82 ILE QG 103 no 20.0 97.0 0.015 0.016 0.000 4 0 no 0.071 0 0
1 83 VAL QG 13 no 85.0 99.9 1.074 1.075 0.001 21 4 no 0.064 0 0
1 84 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 PRO QD 61 no 5.0 80.6 0.002 0.002 0.000 9 7 no 0.069 0 0
1 84 PRO QG 24 no 80.0 99.9 0.478 0.478 0.000 14 8 no 0.047 0 0
1 87 VAL QG 1 no 100.0 97.9 0.690 0.705 0.015 39 13 no 0.254 0 0
1 88 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 12 5 no 0.055 0 0
1 89 LEU QB 16 no 100.0 100.0 0.267 0.268 0.000 16 7 no 0.025 0 0
1 89 LEU QD 5 no 70.0 98.7 0.040 0.041 0.001 34 15 no 0.086 0 0
1 90 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 91 LYS QB 64 no 100.0 99.5 1.705 1.714 0.009 8 3 no 0.208 0 0
1 91 LYS QD 87 no 20.0 56.9 0.049 0.086 0.037 6 2 no 0.402 0 0
1 91 LYS QG 102 no 25.0 86.9 0.046 0.053 0.007 4 0 no 0.164 0 0
1 92 GLU QB 108 no 30.0 98.7 0.063 0.064 0.001 4 2 no 0.077 0 0
1 93 GLY QA 60 no 5.0 91.8 0.000 0.000 0.000 9 7 no 0.025 0 0
1 94 ASN QB 94 no 5.0 0.2 0.000 0.001 0.001 6 4 no 0.061 0 0
1 94 ASN QD 58 no 55.0 98.1 0.134 0.137 0.003 9 6 no 0.106 0 0
1 95 LYS QB 57 no 35.0 99.8 0.053 0.053 0.000 9 6 no 0.037 0 0
1 95 LYS QD 55 no 5.0 4.2 0.000 0.000 0.000 9 5 no 0.048 0 0
1 95 LYS QE 18 no 5.0 50.2 0.002 0.005 0.002 16 12 no 0.161 0 0
1 95 LYS QG 25 no 40.0 98.7 0.098 0.100 0.001 14 9 no 0.161 0 0
1 96 PHE QB 77 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 97 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 98 VAL QG 14 no 90.0 99.8 3.975 3.981 0.006 21 9 no 0.122 0 0
1 99 HIS QB 76 no 100.0 96.7 0.002 0.002 0.000 7 1 no 0.157 0 0
1 100 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 100 GLN QE 107 no 30.0 99.9 0.001 0.001 0.000 4 2 no 0.005 0 0
1 100 GLN QG 43 no 15.0 81.6 0.020 0.024 0.005 11 3 no 0.162 0 0
1 101 GLY QA 93 no 90.0 100.0 0.513 0.513 0.000 6 4 no 0.027 0 0
1 102 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 102 LEU QD 4 no 95.0 99.9 0.570 0.571 0.001 37 18 no 0.072 0 0
1 103 MET QB 74 no 40.0 95.1 0.062 0.066 0.003 7 0 no 0.112 0 0
1 103 MET QG 73 no 5.0 21.2 0.000 0.000 0.000 7 0 no 0.036 0 0
1 104 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 104 ARG QD 146 no 5.0 100.0 0.014 0.014 0.000 1 1 no 0.000 0 0
1 104 ARG QG 86 no 65.0 99.8 0.194 0.195 0.000 6 2 no 0.054 0 0
1 105 LYS QB 22 no 80.0 99.1 0.254 0.256 0.002 14 6 no 0.134 0 0
1 105 LYS QE 49 no 35.0 93.3 0.041 0.044 0.003 10 5 no 0.144 0 0
1 106 ASN QB 145 no 75.0 99.7 2.366 2.374 0.007 1 1 no 0.177 0 0
1 106 ASN QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ASN QD 131 no 5.0 78.2 0.026 0.033 0.007 2 1 no 0.177 0 0
1 108 ILE QG 27 no 100.0 99.3 0.544 0.547 0.004 13 1 no 0.129 0 0
1 109 GLU QB 82 no 85.0 63.1 0.011 0.017 0.006 6 0 no 0.183 0 0
1 109 GLU QG 45 no 25.0 98.9 0.182 0.184 0.002 10 3 no 0.100 0 0
1 111 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0
1 112 LEU QB 35 no 95.0 6.9 0.001 0.014 0.013 12 4 no 0.215 0 0
1 112 LEU QD 2 no 95.0 100.0 3.151 3.152 0.001 38 18 no 0.104 0 0
1 113 ASN QB 46 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.123 0 0
1 113 ASN QD 80 no 100.0 0.0 0.000 0.005 0.005 7 4 no 0.130 0 0
1 114 SER QB 85 no 20.0 99.0 0.012 0.012 0.000 6 1 no 0.049 0 0
1 115 LEU QB 32 no 25.0 99.5 0.033 0.033 0.000 13 8 no 0.051 0 0
1 115 LEU QD 6 no 100.0 99.8 0.372 0.372 0.001 33 19 no 0.055 0 0
1 116 GLY QA 137 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 117 VAL QG 12 no 100.0 100.0 6.255 6.258 0.002 22 13 no 0.093 0 0
1 118 LYS QB 114 no 10.0 99.7 0.010 0.010 0.000 3 0 no 0.025 0 0
1 119 GLU QB 122 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.113 0 0
1 119 GLU QG 136 no 85.0 99.4 0.919 0.925 0.006 1 0 no 0.195 0 0
stop_
save_
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