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 |
|
|
639958 |
6kcz   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6kcz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.8
_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 1.954
_Stereo_assign_list.Total_e_high_states 271.007
_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 1 MET QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 2 GLY QA 106 no 60.0 99.9 0.319 0.319 0.000 6 4 no 0.024 0 0
1 3 ASP QB 130 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 4 SER QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ARG QB 128 no 100.0 100.0 1.883 1.884 0.000 2 0 no 0.051 0 0
1 5 ARG QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ARG QG 120 no 100.0 100.0 1.595 1.596 0.001 4 0 no 0.034 0 0
1 6 ASP QB 81 no 100.0 99.6 0.647 0.650 0.003 8 0 no 0.073 0 0
1 7 LEU QB 91 no 100.0 99.8 5.214 5.223 0.008 8 4 no 0.131 0 0
1 7 LEU QD 90 no 100.0 100.0 2.400 2.400 0.000 8 4 no 0.000 0 0
1 8 CYS QB 44 no 100.0 98.1 1.955 1.994 0.038 16 10 no 0.156 0 0
1 9 PRO QB 119 no 100.0 0.0 0.000 0.065 0.065 4 0 no 0.202 0 0
1 9 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 9 PRO QG 72 no 100.0 100.0 0.064 0.064 0.000 10 0 no 0.196 0 0
1 10 HIS QB 43 no 100.0 96.8 1.464 1.512 0.048 16 6 no 0.193 0 0
1 11 LEU QB 101 no 100.0 100.0 0.032 0.032 0.000 6 0 no 0.168 0 0
1 11 LEU QD 29 no 100.0 100.0 2.217 2.217 0.000 20 12 no 0.000 0 0
1 12 ASP QB 25 no 100.0 99.9 3.505 3.509 0.004 20 4 no 0.074 0 0
1 13 SER QB 100 no 100.0 99.9 0.339 0.339 0.000 6 0 no 0.018 0 0
1 14 ILE QG 80 no 100.0 89.7 0.006 0.006 0.001 8 0 no 0.078 0 0
1 15 GLY QA 64 no 100.0 100.0 0.044 0.044 0.000 12 6 no 0.000 0 0
1 16 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLU QG 123 no 90.0 99.6 1.825 1.832 0.008 4 4 no 0.078 0 0
1 17 VAL QG 99 no 80.0 98.3 0.069 0.070 0.001 6 0 no 0.077 0 0
1 19 LYS QD 126 no 35.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 19 LYS QE 105 no 95.0 5.3 0.000 0.008 0.008 6 4 no 0.078 0 0
1 19 LYS QG 98 no 60.0 91.4 0.427 0.467 0.040 6 0 no 0.193 0 0
1 20 GLU QB 28 no 100.0 98.6 7.488 7.593 0.104 20 8 no 0.170 0 0
1 20 GLU QG 75 no 100.0 99.6 2.426 2.435 0.010 10 4 no 0.080 0 0
1 21 ASP QB 39 no 100.0 99.2 0.732 0.738 0.006 16 2 no 0.101 0 0
1 22 LEU QB 85 no 100.0 100.0 1.602 1.602 0.000 8 2 no 0.000 0 0
1 22 LEU QD 84 no 60.0 100.0 0.094 0.094 0.000 8 2 no 0.000 0 0
1 23 LEU QB 45 no 100.0 97.4 2.463 2.527 0.065 16 12 no 0.150 0 0
1 23 LEU QD 73 no 100.0 100.0 2.515 2.515 0.000 10 2 no 0.000 0 0
1 24 LEU QB 34 no 100.0 99.5 14.491 14.569 0.078 18 10 no 0.179 0 0
1 24 LEU QD 83 no 100.0 100.0 0.091 0.091 0.000 8 2 no 0.000 0 0
1 25 LYS QB 18 no 100.0 100.0 0.305 0.305 0.000 22 14 no 0.000 0 0
1 25 LYS QE 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LYS QG 89 no 100.0 100.0 0.005 0.005 0.000 8 4 no 0.000 0 0
1 26 SER QB 56 no 100.0 29.9 0.013 0.043 0.030 14 8 no 0.115 0 0
1 27 LYS QB 54 no 100.0 100.0 16.161 16.167 0.005 14 4 no 0.064 0 0
1 27 LYS QE 76 no 15.0 0.7 0.000 0.004 0.004 10 6 no 0.039 0 0
1 27 LYS QG 61 no 100.0 99.1 6.726 6.785 0.060 12 2 no 0.179 0 0
1 28 GLY QA 27 no 100.0 98.3 2.031 2.065 0.034 20 8 no 0.146 0 0
1 30 CYS QB 5 no 100.0 99.7 5.380 5.395 0.014 46 20 no 0.097 0 0
1 31 GLN QB 51 no 100.0 85.6 0.021 0.024 0.003 14 2 no 0.132 0 0
1 31 GLN QG 26 no 100.0 99.9 8.365 8.372 0.007 20 6 no 0.091 0 0
1 32 SER QB 116 no 100.0 100.0 1.208 1.208 0.000 4 0 no 0.018 0 0
1 33 CYS QB 11 no 100.0 99.8 9.791 9.809 0.018 28 8 no 0.097 0 0
1 34 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 35 VAL QG 2 no 100.0 100.0 4.481 4.482 0.001 54 24 no 0.034 0 0
1 37 GLY QA 15 no 100.0 84.2 0.240 0.285 0.045 22 8 no 0.158 0 0
1 38 PRO QB 71 no 100.0 89.2 0.354 0.396 0.043 10 0 no 0.219 0 0
1 38 PRO QD 122 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 38 PRO QG 97 no 80.0 100.0 0.014 0.014 0.000 6 0 no 0.000 0 0
1 39 ASN QB 74 no 100.0 99.6 5.055 5.077 0.022 10 4 no 0.135 0 0
1 40 LEU QB 55 no 100.0 98.6 2.317 2.351 0.034 14 8 no 0.173 0 0
1 40 LEU QD 1 no 100.0 100.0 15.183 15.183 0.000 66 26 no 0.000 0 0
1 41 TRP QB 24 no 100.0 99.3 0.805 0.810 0.005 20 4 no 0.083 0 0
1 43 CYS QB 33 no 100.0 99.9 2.155 2.157 0.002 18 4 no 0.065 0 0
1 44 LEU QB 59 no 100.0 99.5 1.587 1.595 0.008 12 0 no 0.096 0 0
1 44 LEU QD 50 no 5.0 100.0 0.084 0.084 0.000 14 2 no 0.012 0 0
1 45 GLN QB 63 no 100.0 98.7 5.144 5.209 0.065 12 6 no 0.162 0 0
1 45 GLN QG 115 no 100.0 97.4 0.548 0.563 0.015 4 0 no 0.100 0 0
1 46 VAL QG 14 no 100.0 100.0 0.531 0.531 0.000 22 6 no 0.000 0 0
1 48 CYS QB 53 no 100.0 99.9 3.893 3.896 0.003 14 4 no 0.051 0 0
1 49 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 PRO QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 TYR QB 88 no 100.0 100.0 0.241 0.241 0.000 8 4 no 0.000 0 0
1 51 VAL QG 4 no 100.0 100.0 4.649 4.649 0.000 46 20 no 0.016 0 0
1 52 GLY QA 23 no 100.0 99.7 3.985 3.997 0.012 20 4 no 0.094 0 0
1 53 CYS QB 7 yes 100.0 96.3 0.209 0.217 0.008 32 18 no 0.096 0 0
1 54 GLY QA 40 no 100.0 100.0 0.112 0.112 0.000 16 4 no 0.000 0 0
1 55 GLU QB 95 no 100.0 82.7 0.625 0.756 0.131 6 0 no 0.206 0 0
1 55 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 SER QB 17 no 100.0 98.5 2.775 2.818 0.042 22 10 no 0.140 0 0
1 57 PHE QB 12 no 90.0 1.0 0.001 0.144 0.143 28 14 no 0.256 0 0
1 59 ASP QB 10 no 100.0 98.7 4.224 4.282 0.057 28 4 no 0.241 0 0
1 60 HIS QB 20 no 100.0 98.5 4.341 4.408 0.067 20 0 no 0.202 0 0
1 61 SER QB 62 no 90.0 0.0 0.000 0.037 0.037 12 4 no 0.136 0 0
1 63 ILE QG 49 no 100.0 57.1 0.108 0.190 0.082 14 2 no 0.225 0 0
1 64 HIS QB 52 no 100.0 100.0 0.160 0.160 0.000 14 4 no 0.000 0 0
1 66 GLN QB 19 no 100.0 98.9 4.220 4.267 0.047 20 0 no 0.151 0 0
1 66 GLN QG 38 no 100.0 98.4 5.337 5.423 0.086 16 2 no 0.225 0 0
1 68 LYS QB 58 no 100.0 97.8 0.253 0.259 0.006 12 0 no 0.073 0 0
1 68 LYS QD 87 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.068 0 0
1 68 LYS QG 70 no 100.0 99.7 3.321 3.332 0.011 10 0 no 0.098 0 0
1 69 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LYS QD 48 no 5.0 1.8 0.000 0.003 0.003 14 0 no 0.058 0 0
1 69 LYS QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 HIS QB 37 no 100.0 99.4 3.339 3.361 0.022 16 2 no 0.136 0 0
1 71 ASN QB 22 no 100.0 99.8 0.378 0.379 0.001 20 4 no 0.057 0 0
1 72 LEU QB 93 no 100.0 99.8 0.634 0.636 0.002 6 0 no 0.044 0 0
1 72 LEU QD 8 no 100.0 100.0 5.792 5.792 0.000 30 10 no 0.000 0 0
1 74 VAL QG 6 no 100.0 100.0 17.495 17.495 0.000 36 8 no 0.000 0 0
1 75 ASN QB 36 no 100.0 100.0 0.760 0.760 0.000 16 0 no 0.000 0 0
1 76 LEU QB 42 no 100.0 99.9 0.003 0.003 0.000 16 6 no 0.042 0 0
1 76 LEU QD 3 no 100.0 100.0 0.002 0.002 0.000 52 24 no 0.000 0 0
1 79 PHE QB 92 no 70.0 99.0 0.012 0.012 0.000 6 0 no 0.025 0 0
1 80 ARG QB 69 no 100.0 95.4 0.407 0.427 0.020 10 0 no 0.103 0 0
1 80 ARG QD 47 no 100.0 98.6 0.998 1.013 0.015 14 0 no 0.120 0 0
1 80 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 81 LEU QB 21 no 100.0 97.8 2.476 2.531 0.055 20 4 no 0.154 0 0
1 81 LEU QD 35 no 100.0 99.9 2.108 2.110 0.001 16 0 no 0.066 0 0
1 82 TRP QB 31 no 100.0 99.9 2.229 2.232 0.002 18 0 no 0.062 0 0
1 83 CYS QB 16 no 55.0 61.3 0.010 0.016 0.006 22 10 no 0.070 0 0
1 84 TYR QB 30 no 100.0 99.8 3.941 3.949 0.008 18 0 no 0.109 0 0
1 86 CYS QB 41 no 100.0 100.0 5.726 5.726 0.000 16 6 no 0.001 0 0
1 87 GLU QB 46 no 100.0 98.5 5.314 5.397 0.083 14 0 no 0.158 0 0
1 87 GLU QG 111 no 100.0 99.9 2.131 2.133 0.002 4 0 no 0.039 0 0
1 88 LYS QB 67 no 100.0 100.0 1.344 1.344 0.000 10 0 no 0.000 0 0
1 88 LYS QD 104 no 90.0 99.9 2.636 2.640 0.004 6 4 no 0.139 0 0
1 88 LYS QE 110 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 88 LYS QG 13 no 100.0 99.4 2.092 2.104 0.012 22 0 no 0.136 0 0
1 89 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLU QG 79 no 100.0 99.3 0.666 0.670 0.004 8 0 no 0.085 0 0
1 90 VAL QG 9 no 100.0 100.0 10.496 10.496 0.000 30 16 no 0.000 0 0
1 91 PHE QB 57 no 80.0 0.0 0.000 0.044 0.044 12 0 no 0.124 0 0
1 92 LEU QB 124 no 95.0 100.0 0.271 0.271 0.000 2 0 no 0.000 0 0
1 92 LEU QD 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 GLU QB 86 no 100.0 99.9 3.451 3.456 0.005 8 4 no 0.131 0 0
1 93 GLU QG 77 no 100.0 99.8 4.859 4.870 0.010 10 8 no 0.100 0 0
1 94 GLN QB 66 no 100.0 100.0 1.173 1.173 0.000 10 0 no 0.023 0 0
1 94 GLN QG 65 no 100.0 100.0 1.902 1.902 0.000 10 0 no 0.016 0 0
1 95 ARG QB 103 no 100.0 99.0 1.004 1.014 0.010 6 2 no 0.092 0 0
1 95 ARG QD 82 no 5.0 4.0 0.000 0.001 0.001 8 2 no 0.035 0 0
1 95 ARG QG 102 no 100.0 100.0 1.789 1.789 0.000 6 2 no 0.032 0 0
1 96 LEU QB 107 no 100.0 99.7 0.750 0.752 0.002 4 0 no 0.084 0 0
1 96 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
stop_
save_
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