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 |
|
|
437934 |
2k3u   |
15778 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k3u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 143
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 4.2
_Stereo_assign_list.Deassign_count 26
_Stereo_assign_list.Deassign_percentage 18.2
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 36.689
_Stereo_assign_list.Total_e_high_states 255.959
_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 4 LEU QB 128 no 32.0 98.6 0.083 0.084 0.001 8 4 no 0.117 0 0
1 4 LEU QD 135 no 100.0 100.0 0.146 0.146 0.000 6 2 no 0.005 0 0
1 5 PRO QB 110 no 92.0 93.8 1.293 1.378 0.085 12 4 no 0.938 0 2
1 5 PRO QD 82 no 76.0 71.5 0.080 0.112 0.032 16 10 no 0.471 0 0
1 8 LEU QB 49 no 100.0 99.3 0.881 0.888 0.006 22 6 no 0.165 0 0
1 8 LEU QD 15 no 84.0 74.1 8.073 10.895 2.822 36 14 yes 2.299 28 35
1 9 GLY QA 23 no 100.0 82.9 1.699 2.050 0.350 27 10 no 0.264 0 0
1 10 LYS QB 143 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 10 LYS QG 126 no 56.0 42.0 0.034 0.080 0.047 8 0 no 0.815 0 3
1 11 LEU QB 66 no 100.0 98.4 1.427 1.451 0.024 19 8 no 0.036 0 0
1 11 LEU QD 16 no 100.0 69.4 4.111 5.923 1.812 36 15 yes 1.254 2 48
1 12 ASP QB 60 no 100.0 99.3 0.768 0.774 0.006 20 10 no 0.132 0 0
1 13 GLU QB 78 no 100.0 97.6 0.332 0.340 0.008 16 5 no 0.214 0 0
1 13 GLU QG 92 no 100.0 92.1 0.064 0.069 0.005 15 9 no 0.214 0 0
1 14 ARG QB 55 no 80.0 80.8 0.328 0.405 0.078 21 12 no 0.426 0 0
1 14 ARG QD 99 no 72.0 59.5 0.004 0.007 0.003 14 8 no 0.190 0 0
1 14 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 15 LEU QB 75 no 100.0 100.0 0.314 0.314 0.000 16 3 no 0.000 0 0
1 15 LEU QD 14 no 100.0 98.2 7.791 7.931 0.140 36 11 no 0.533 0 2
1 16 ARG QB 87 no 84.0 53.3 0.033 0.062 0.029 15 5 no 0.602 0 1
1 16 ARG QD 42 no 20.0 41.1 0.022 0.054 0.032 23 6 no 0.373 0 0
1 17 ASN QB 85 no 100.0 98.5 1.180 1.198 0.018 15 4 no 0.231 0 0
1 17 ASN QD 89 no 100.0 99.9 1.710 1.710 0.001 15 8 no 0.104 0 0
1 18 TYR QB 63 yes 100.0 90.0 2.803 3.116 0.313 19 2 no 0.666 0 4
1 19 LEU QB 77 no 100.0 100.0 0.400 0.400 0.000 16 4 no 0.036 0 0
1 19 LEU QD 9 no 100.0 95.8 10.736 11.201 0.465 45 12 yes 0.916 0 17
1 20 LYS QB 129 no 100.0 85.8 0.573 0.668 0.095 7 0 no 0.408 0 0
1 20 LYS QG 125 no 80.0 93.6 0.035 0.037 0.002 8 0 no 0.237 0 0
1 21 LYS QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LYS QD 140 yes 88.0 86.0 0.316 0.368 0.051 2 0 no 0.983 0 1
1 22 GLY QA 28 no 76.0 65.3 0.083 0.127 0.044 25 0 no 0.571 0 1
1 24 LYS QB 139 no 96.0 91.3 0.051 0.056 0.005 4 0 no 0.265 0 0
1 24 LYS QG 134 no 4.0 67.5 0.002 0.003 0.001 6 0 no 0.122 0 0
1 25 ASN QB 65 no 76.0 51.5 0.825 1.602 0.777 19 8 yes 1.938 7 10
1 25 ASN QD 69 no 24.0 44.7 0.339 0.760 0.421 18 10 yes 1.816 6 9
1 26 SER QB 106 no 84.0 6.7 0.009 0.141 0.132 12 2 yes 1.028 1 4
1 28 GLN QB 74 no 100.0 100.0 0.524 0.524 0.000 17 11 no 0.000 0 0
1 28 GLN QE 70 no 92.0 48.8 0.731 1.497 0.766 18 16 no 0.428 0 0
1 28 GLN QG 62 no 100.0 93.3 0.177 0.190 0.013 20 12 no 0.204 0 0
1 29 PHE QB 54 no 100.0 99.2 0.096 0.096 0.001 21 4 no 0.064 0 0
1 30 GLU QG 39 no 64.0 73.8 1.335 1.809 0.474 23 4 yes 1.262 3 13
1 31 LYS QB 21 no 100.0 94.8 2.305 2.431 0.125 30 13 no 0.890 0 5
1 31 LYS QD 27 no 100.0 87.1 0.690 0.792 0.102 26 18 no 0.460 0 0
1 31 LYS QE 19 no 72.0 55.9 0.195 0.349 0.154 34 27 no 0.453 0 0
1 31 LYS QG 18 no 80.0 78.7 1.114 1.415 0.301 35 23 no 0.138 0 0
1 32 MET QB 33 no 100.0 100.0 2.444 2.445 0.000 24 4 no 0.083 0 0
1 32 MET QG 30 no 68.0 99.5 0.016 0.016 0.000 25 9 no 0.041 0 0
1 33 VAL QG 4 no 80.0 37.5 2.021 5.385 3.365 58 21 yes 2.216 23 57
1 34 ILE QG 72 no 100.0 98.8 0.696 0.704 0.008 17 2 no 0.212 0 0
1 35 LEU QB 35 no 64.0 12.6 0.100 0.792 0.692 24 10 yes 1.551 7 17
1 35 LEU QD 8 no 92.0 86.0 10.719 12.464 1.745 46 20 yes 1.725 6 27
1 37 GLU QG 32 no 96.0 94.2 0.300 0.319 0.019 24 4 no 0.542 0 1
1 38 ASN QB 91 no 100.0 96.7 0.584 0.603 0.020 15 9 no 0.229 0 0
1 38 ASN QD 46 no 100.0 95.4 1.389 1.456 0.066 23 11 no 0.428 0 0
1 39 LYS QB 117 no 96.0 99.7 0.003 0.003 0.000 10 0 no 0.293 0 0
1 39 LYS QG 84 no 16.0 41.3 0.011 0.027 0.016 15 1 no 0.480 0 0
1 40 GLY QA 79 no 100.0 100.0 0.069 0.069 0.000 16 7 no 0.000 0 0
1 41 TYR QB 118 no 4.0 100.0 0.001 0.001 0.000 10 2 no 0.000 0 0
1 42 TYR QB 40 no 100.0 82.8 0.982 1.187 0.205 23 5 no 0.701 0 9
1 44 VAL QG 41 no 100.0 99.8 9.536 9.558 0.021 23 6 no 0.368 0 0
1 45 TYR QB 83 no 100.0 100.0 1.117 1.117 0.000 15 0 no 0.006 0 0
1 46 LEU QB 100 no 100.0 100.0 0.598 0.598 0.000 13 0 no 0.033 0 0
1 46 LEU QD 25 no 100.0 99.8 14.961 14.995 0.035 26 8 no 0.327 0 0
1 47 ASN QB 112 no 80.0 76.7 0.001 0.002 0.000 11 4 no 0.063 0 0
1 47 ASN QD 123 no 88.0 69.1 0.116 0.167 0.052 9 4 no 0.426 0 0
1 49 PRO QB 120 no 100.0 99.9 0.222 0.222 0.000 10 6 no 0.041 0 0
1 49 PRO QD 58 no 100.0 96.8 0.698 0.721 0.023 20 8 no 0.372 0 0
1 49 PRO QG 97 no 76.0 70.4 0.519 0.738 0.219 14 6 no 0.972 0 6
1 50 LEU QB 109 no 96.0 98.4 0.811 0.824 0.013 12 4 no 0.345 0 0
1 50 LEU QD 11 no 80.0 76.8 3.616 4.706 1.090 41 20 yes 1.656 9 24
1 53 ASP QB 130 no 80.0 66.6 0.415 0.623 0.208 7 1 no 0.701 0 9
1 54 ARG QB 48 no 100.0 83.0 3.070 3.698 0.627 23 12 no 0.389 0 0
1 54 ARG QD 59 no 56.0 88.1 0.289 0.328 0.039 20 10 no 0.389 0 0
1 54 ARG QG 86 no 100.0 99.7 0.868 0.871 0.003 15 5 no 0.117 0 0
1 55 LYS QE 131 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 55 LYS QG 44 no 100.0 90.2 2.239 2.482 0.243 23 9 no 0.097 0 0
1 56 ASN QB 101 no 96.0 9.1 0.002 0.021 0.019 13 4 no 0.242 0 0
1 56 ASN QD 136 no 96.0 97.2 0.066 0.068 0.002 6 4 no 0.137 0 0
1 57 VAL QG 31 no 96.0 90.5 12.453 13.755 1.302 24 1 yes 1.592 10 32
1 58 GLU QG 116 no 56.0 56.6 0.146 0.258 0.112 10 0 yes 1.067 2 3
1 59 LEU QB 73 no 92.0 90.1 0.469 0.520 0.051 17 4 no 0.689 0 2
1 59 LEU QD 10 no 100.0 98.2 11.265 11.465 0.201 41 11 no 0.884 0 5
1 60 LEU QB 61 no 100.0 100.0 1.132 1.132 0.000 20 12 no 0.000 0 0
1 60 LEU QD 26 no 100.0 99.8 7.362 7.377 0.015 26 12 no 0.249 0 0
1 61 GLY QA 64 no 76.0 92.7 0.069 0.075 0.005 19 5 no 0.163 0 0
1 62 LYS QB 67 no 100.0 89.9 1.423 1.583 0.160 18 6 no 0.874 0 6
1 62 LYS QG 115 no 100.0 100.0 0.187 0.187 0.000 10 0 no 0.000 0 0
1 63 MET QB 45 no 100.0 94.7 1.443 1.523 0.081 23 10 no 0.715 0 2
1 64 TYR QB 52 no 100.0 73.6 0.227 0.309 0.082 21 2 no 0.436 0 0
1 65 LYS QB 43 no 72.0 21.4 0.008 0.039 0.031 23 7 no 0.646 0 2
1 65 LYS QD 50 no 64.0 29.1 0.105 0.360 0.255 22 10 yes 1.162 2 12
1 65 LYS QE 93 no 64.0 36.5 0.106 0.289 0.184 15 11 no 0.473 0 0
1 65 LYS QG 51 no 76.0 21.7 0.072 0.333 0.260 22 12 yes 1.106 3 6
1 67 TYR QB 13 no 92.0 72.6 0.326 0.449 0.123 36 11 yes 1.005 1 2
1 68 PHE QB 71 no 100.0 100.0 0.018 0.018 0.000 17 0 no 0.000 0 0
1 69 PHE QB 36 no 100.0 99.8 1.242 1.244 0.002 24 12 no 0.090 0 0
1 70 LYS QB 34 no 100.0 98.7 4.202 4.256 0.054 24 7 no 0.309 0 0
1 70 LYS QD 121 no 56.0 99.4 0.712 0.716 0.004 10 7 no 0.225 0 0
1 70 LYS QE 80 no 44.0 17.4 0.013 0.075 0.062 16 9 no 0.560 0 3
1 70 LYS QG 24 no 60.0 95.7 0.297 0.311 0.013 27 14 no 0.222 0 0
1 72 GLY QA 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLU QB 105 no 100.0 98.4 0.574 0.584 0.009 12 2 no 0.256 0 0
1 73 GLU QG 142 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 74 SER QB 6 no 40.0 8.7 0.033 0.373 0.340 56 40 no 0.372 0 0
1 75 LYS QB 53 yes 100.0 96.3 0.197 0.204 0.007 21 3 no 0.205 0 0
1 75 LYS QG 7 no 64.0 15.0 0.097 0.648 0.551 48 7 no 0.604 0 3
1 76 SER QB 17 yes 88.0 94.8 1.147 1.210 0.063 35 9 no 0.627 0 2
1 77 SER QB 127 no 4.0 46.0 0.000 0.000 0.000 8 1 no 0.028 0 0
1 79 VAL QG 3 no 68.0 60.6 7.786 12.855 5.069 59 14 yes 1.538 38 136
1 80 ILE QG 20 no 100.0 90.4 1.040 1.151 0.111 31 6 no 0.429 0 0
1 81 ASN QB 96 no 100.0 73.0 0.266 0.364 0.098 14 6 no 0.786 0 4
1 81 ASN QD 90 no 60.0 23.7 0.095 0.403 0.307 15 9 yes 1.385 1 13
1 82 GLY QA 88 no 52.0 80.6 0.016 0.020 0.004 15 7 no 0.139 0 0
1 83 PRO QB 124 no 100.0 100.0 0.001 0.001 0.000 9 5 no 0.000 0 0
1 83 PRO QD 37 no 100.0 99.9 1.408 1.410 0.002 24 16 no 0.094 0 0
1 83 PRO QG 81 no 80.0 7.6 0.014 0.182 0.168 16 10 no 0.874 0 7
1 84 GLY QA 57 no 72.0 69.8 0.059 0.085 0.026 20 8 no 0.659 0 1
1 85 LYS QB 111 yes 92.0 91.3 2.084 2.283 0.198 11 0 yes 1.527 2 3
1 87 ASN QB 68 no 72.0 18.1 0.179 0.991 0.812 18 9 no 0.164 0 0
1 87 ASN QD 29 no 100.0 98.2 2.070 2.109 0.039 25 8 no 0.259 0 0
1 88 GLU QB 104 no 96.0 95.0 0.151 0.159 0.008 12 2 no 0.331 0 0
1 88 GLU QG 103 no 8.0 77.7 0.019 0.025 0.006 12 2 no 0.293 0 0
1 89 TYR QB 122 no 44.0 22.5 0.030 0.133 0.103 9 0 no 0.977 0 5
1 91 TYR QB 133 no 100.0 100.0 0.002 0.002 0.000 6 0 no 0.162 0 0
2 4 PRO QB 108 no 44.0 6.9 0.050 0.723 0.673 12 4 yes 1.396 7 11
2 4 PRO QD 107 no 52.0 29.9 0.081 0.272 0.190 12 4 yes 1.168 2 4
2 5 ASP QB 95 no 76.0 44.9 0.060 0.134 0.074 14 2 no 0.786 0 5
2 7 GLY QA 56 no 100.0 90.9 0.013 0.015 0.001 20 4 no 0.429 0 0
2 8 HIS QB 102 no 100.0 100.0 1.396 1.397 0.001 12 1 no 0.051 0 0
2 10 ASP QB 22 no 44.0 9.2 0.145 1.575 1.430 29 9 yes 1.303 13 15
2 11 ASP QB 132 no 100.0 0.0 0.000 0.054 0.054 6 0 no 0.506 0 1
2 12 LYS QG 94 no 100.0 0.0 0.000 0.003 0.003 14 0 no 0.151 0 0
2 13 ASP QB 76 no 32.0 8.2 0.026 0.311 0.285 16 4 yes 1.137 1 8
2 15 LEU QB 2 no 100.0 93.5 4.277 4.575 0.298 61 26 no 0.739 0 11
2 16 ASP QB 12 yes 100.0 95.0 0.590 0.621 0.031 37 12 no 0.434 0 0
2 17 LEU QB 5 no 100.0 86.9 4.374 5.032 0.658 56 24 no 0.252 0 0
2 17 LEU QD 1 no 100.0 92.7 31.719 34.207 2.488 113 55 yes 1.156 4 93
2 18 ASN QB 47 no 72.0 48.0 0.253 0.528 0.275 23 12 yes 1.124 4 15
2 18 ASN QD 38 no 100.0 96.2 2.678 2.786 0.107 24 19 no 0.669 0 1
2 20 PRO QB 119 no 64.0 29.3 0.013 0.044 0.031 10 4 no 0.629 0 1
2 20 PRO QD 114 no 64.0 25.6 0.048 0.189 0.141 11 5 no 0.915 0 3
2 20 PRO QG 113 no 76.0 58.9 0.805 1.366 0.561 11 5 yes 1.326 8 13
2 22 ASP QB 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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