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 |
|
|
436090 |
2k04   |
15636 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k04
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 156
_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 0.727
_Stereo_assign_list.Total_e_high_states 73.222
_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 10 ARG QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 11 CYS QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QB 32 no 80.0 41.2 0.021 0.052 0.031 9 2 no 0.330 0 0
1 14 ARG QG 152 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.173 0 0
1 16 PHE QB 48 no 100.0 99.9 0.638 0.639 0.001 7 1 no 0.069 0 0
1 17 GLU QB 118 no 20.0 98.7 0.396 0.402 0.005 4 0 no 0.117 0 0
1 17 GLU QG 117 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.201 0 0
1 22 ARG QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASN QB 12 no 100.0 99.6 0.352 0.354 0.001 14 1 no 0.086 0 0
1 25 VAL QG 18 no 100.0 0.0 0.000 0.032 0.032 10 2 no 0.288 0 0
1 26 LYS QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LYS QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 HIS QB 114 no 85.0 18.7 0.000 0.001 0.001 4 0 no 0.099 0 0
1 28 LEU QB 31 no 100.0 99.9 2.223 2.225 0.002 9 2 no 0.092 0 0
1 28 LEU QD 14 no 100.0 0.0 0.000 0.004 0.004 12 2 no 0.125 0 0
1 29 LYS QD 38 no 100.0 100.0 0.530 0.530 0.000 8 1 no 0.023 0 0
1 29 LYS QE 74 no 100.0 0.0 0.000 0.047 0.047 6 2 no 0.329 0 0
1 29 LYS QG 20 no 100.0 98.3 0.525 0.534 0.009 10 3 no 0.179 0 0
1 31 LEU QD 42 no 95.0 0.0 0.000 0.026 0.026 8 2 no 0.334 0 0
1 36 CYS QB 124 no 85.0 20.4 0.001 0.007 0.006 4 2 no 0.144 0 0
1 38 CYS QB 156 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.034 0 0
1 39 GLN QE 73 no 0.0 0.0 0.000 0.002 0.002 6 2 no 0.102 0 0
1 41 VAL QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LEU QB 30 no 100.0 99.6 0.952 0.956 0.003 9 2 no 0.155 0 0
1 44 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 45 LYS QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QD 26 no 100.0 99.6 1.358 1.364 0.006 9 1 no 0.150 0 0
1 45 LYS QG 36 no 5.0 99.0 0.010 0.010 0.000 8 0 no 0.030 0 0
1 48 ASN QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ARG QD 112 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.263 0 0
1 49 ARG QG 148 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.098 0 0
1 50 GLN QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 51 VAL QG 8 no 100.0 99.8 7.207 7.222 0.015 15 0 no 0.178 0 0
1 52 CYS QB 122 no 75.0 99.8 0.568 0.569 0.001 4 1 no 0.072 0 0
1 53 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 54 ASP QB 22 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.143 0 0
1 55 PRO QB 80 no 25.0 99.3 0.014 0.014 0.000 5 2 no 0.034 0 0
1 55 PRO QG 110 no 100.0 99.9 4.403 4.407 0.005 4 0 no 0.133 0 0
1 56 LYS QB 63 no 0.0 0.0 0.000 0.009 0.009 6 0 no 0.297 0 0
1 56 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 57 LEU QB 4 no 5.0 100.0 0.002 0.002 0.000 16 4 no 0.000 0 0
1 57 LEU QD 2 no 100.0 99.5 3.769 3.790 0.021 29 6 no 0.262 0 0
1 58 LYS QD 109 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.114 0 0
1 58 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 TRP QB 107 no 100.0 97.1 0.165 0.170 0.005 4 0 no 0.191 0 0
1 60 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 61 GLN QE 6 no 60.0 99.6 0.588 0.591 0.002 16 5 no 0.150 0 0
1 62 GLU QB 121 no 75.0 36.4 0.000 0.001 0.001 4 1 no 0.066 0 0
1 62 GLU QG 16 no 100.0 99.5 0.352 0.354 0.002 10 1 no 0.083 0 0
1 63 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 64 LEU QD 10 no 100.0 100.0 6.698 6.701 0.003 15 5 no 0.082 0 0
1 65 GLU QB 60 no 100.0 18.0 0.002 0.010 0.008 6 0 no 0.160 0 0
1 65 GLU QG 35 no 95.0 95.7 0.077 0.081 0.003 8 0 no 0.089 0 0
1 66 LYS QB 46 no 80.0 97.3 0.089 0.091 0.002 7 0 no 0.154 0 0
1 66 LYS QG 24 no 85.0 99.8 0.319 0.320 0.000 9 0 no 0.064 0 0
1 67 CYS QB 76 no 95.0 99.9 0.595 0.596 0.000 5 0 no 0.052 0 0
1 68 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.016 0 0
1 68 LEU QD 70 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.081 0 0
1 69 ASN QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ASN QD 147 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.142 0 0
1 70 LYS QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 GLU QB 105 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.112 0 0
2 8 ILE QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 TYR QB 79 no 100.0 98.3 2.123 2.161 0.037 5 2 no 0.207 0 0
2 14 TYR QB 104 no 95.0 98.9 1.269 1.284 0.015 4 0 no 0.213 0 0
2 16 GLU QB 103 no 40.0 24.1 0.008 0.031 0.024 4 0 no 0.236 0 0
2 17 GLU QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 22 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 23 TYR QB 45 no 85.0 98.9 0.722 0.730 0.008 7 0 no 0.186 0 0
2 24 ASP QB 101 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.118 0 0
2 27 LYS QB 59 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.067 0 0
2 29 PRO QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 PRO QD 142 no 0.0 0.0 0.000 0.005 0.005 2 0 no 0.139 0 0
2 31 PHE QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 33 GLU QB 58 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.164 0 0
2 34 GLU QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 40 LYS QB 100 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.126 0 0
3 10 ARG QB 139 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.079 0 0
3 11 CYS QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 12 PRO QB 29 no 80.0 35.0 0.017 0.050 0.032 9 2 no 0.335 0 0
3 14 ARG QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 16 PHE QB 47 no 100.0 99.9 0.652 0.653 0.001 7 1 no 0.103 0 0
3 17 GLU QB 99 no 30.0 99.4 0.459 0.462 0.003 4 0 no 0.123 0 0
3 17 GLU QG 98 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.268 0 0
3 22 ARG QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 24 ASN QB 11 no 100.0 99.0 0.349 0.352 0.003 14 1 no 0.095 0 0
3 25 VAL QG 17 no 0.0 0.0 0.000 0.022 0.022 10 2 no 0.207 0 0
3 26 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 26 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 27 HIS QB 95 no 5.0 84.1 0.001 0.001 0.000 4 0 no 0.055 0 0
3 28 LEU QB 28 no 100.0 99.8 2.027 2.031 0.004 9 2 no 0.147 0 0
3 28 LEU QD 13 no 100.0 0.0 0.000 0.004 0.004 12 2 no 0.132 0 0
3 29 LYS QD 37 no 100.0 99.9 0.661 0.661 0.000 8 1 no 0.045 0 0
3 29 LYS QE 69 no 0.0 0.0 0.000 0.023 0.023 6 2 no 0.321 0 0
3 29 LYS QG 19 no 100.0 98.7 0.505 0.511 0.007 10 3 no 0.189 0 0
3 31 LEU QD 40 no 0.0 0.0 0.000 0.015 0.015 8 2 no 0.185 0 0
3 36 CYS QB 123 no 90.0 11.2 0.001 0.006 0.005 4 2 no 0.145 0 0
3 38 CYS QB 155 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.035 0 0
3 39 GLN QE 68 no 0.0 0.0 0.000 0.003 0.003 6 2 no 0.129 0 0
3 41 VAL QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 44 LEU QB 27 no 95.0 99.7 0.939 0.942 0.003 9 2 no 0.100 0 0
3 44 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
3 45 LYS QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 45 LYS QD 25 no 100.0 99.5 1.374 1.380 0.006 9 1 no 0.206 0 0
3 45 LYS QG 34 no 10.0 97.2 0.010 0.010 0.000 8 0 no 0.049 0 0
3 48 ASN QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 49 ARG QD 93 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.265 0 0
3 49 ARG QG 133 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.119 0 0
3 50 GLN QB 92 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.063 0 0
3 51 VAL QG 7 no 100.0 99.8 7.546 7.560 0.014 15 0 no 0.180 0 0
3 52 CYS QB 120 no 75.0 99.9 0.582 0.583 0.001 4 1 no 0.103 0 0
3 53 ILE QG 57 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.062 0 0
3 54 ASP QB 21 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.126 0 0
3 55 PRO QB 78 no 20.0 99.8 0.042 0.042 0.000 5 2 no 0.035 0 0
3 55 PRO QG 91 no 100.0 99.9 3.899 3.902 0.003 4 0 no 0.106 0 0
3 56 LYS QB 56 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.274 0 0
3 56 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
3 57 LEU QB 3 no 100.0 100.0 0.000 0.000 0.000 16 4 no 0.012 0 0
3 57 LEU QD 1 no 100.0 99.6 4.130 4.147 0.016 29 6 no 0.202 0 0
3 58 LYS QD 90 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.100 0 0
3 58 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 59 TRP QB 88 no 100.0 96.6 0.159 0.165 0.006 4 0 no 0.140 0 0
3 60 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
3 61 GLN QE 5 no 65.0 99.5 0.431 0.433 0.002 16 5 no 0.117 0 0
3 62 GLU QB 119 no 90.0 97.5 0.008 0.008 0.000 4 1 no 0.368 0 0
3 62 GLU QG 15 no 100.0 97.4 0.331 0.340 0.009 10 1 no 0.368 0 0
3 63 TYR QB 54 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.008 0 0
3 64 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
3 64 LEU QD 9 no 100.0 99.9 7.268 7.272 0.004 15 5 no 0.117 0 0
3 65 GLU QB 53 no 100.0 18.4 0.002 0.009 0.007 6 0 no 0.147 0 0
3 65 GLU QG 33 no 100.0 95.8 0.071 0.074 0.003 8 0 no 0.102 0 0
3 66 LYS QB 44 no 85.0 98.3 0.105 0.107 0.002 7 0 no 0.123 0 0
3 66 LYS QG 23 no 60.0 99.9 0.275 0.276 0.000 9 0 no 0.068 0 0
3 67 CYS QB 75 no 100.0 99.8 0.628 0.630 0.001 5 0 no 0.096 0 0
3 68 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.007 0 0
3 68 LEU QD 65 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.081 0 0
3 69 ASN QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 69 ASN QD 132 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.130 0 0
3 70 LYS QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 4 GLU QB 86 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.101 0 0
4 8 ILE QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 9 TYR QB 77 no 100.0 97.9 1.904 1.945 0.041 5 2 no 0.288 0 0
4 14 TYR QB 85 no 90.0 99.1 1.066 1.075 0.010 4 0 no 0.192 0 0
4 16 GLU QB 84 no 40.0 29.9 0.007 0.025 0.017 4 0 no 0.232 0 0
4 17 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 22 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
4 23 TYR QB 43 no 85.0 98.4 1.067 1.084 0.017 7 0 no 0.253 0 0
4 24 ASP QB 82 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.138 0 0
4 27 LYS QB 52 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.266 0 0
4 29 PRO QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 29 PRO QD 127 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.169 0 0
4 31 PHE QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 33 GLU QB 51 no 0.0 0.0 0.000 0.012 0.012 6 0 no 0.245 0 0
4 34 GLU QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 40 LYS QB 81 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.139 0 0
stop_
save_
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