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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569859 |
2mhd   |
19627 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mhd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 142
_Stereo_assign_list.Swap_count 29
_Stereo_assign_list.Swap_percentage 20.4
_Stereo_assign_list.Deassign_count 45
_Stereo_assign_list.Deassign_percentage 31.7
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 94.998
_Stereo_assign_list.Total_e_high_states 251.554
_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 GLU QB 106 no 57.9 50.5 0.054 0.108 0.053 4 0 no 0.978 0 1
1 3 GLU QG 141 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 ASP QB 125 no 47.4 32.0 0.140 0.438 0.298 3 0 yes 1.283 3 5
1 6 LYS QG 53 no 89.5 8.1 0.009 0.108 0.099 8 0 yes 1.056 1 2
1 7 VAL QG 124 no 21.1 97.9 0.014 0.014 0.000 3 0 no 0.075 0 0
1 8 GLU QB 114 no 10.5 49.4 0.001 0.001 0.001 4 2 no 0.077 0 0
1 8 GLU QG 95 no 52.6 47.6 0.039 0.082 0.043 5 1 no 0.740 0 1
1 9 ILE QG 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 PRO QB 142 yes 94.7 49.3 0.142 0.287 0.146 1 1 no 0.000 0 0
1 10 PRO QD 17 no 100.0 99.0 2.803 2.832 0.029 14 3 no 0.740 0 1
1 11 GLN QB 34 yes 100.0 71.9 0.994 1.383 0.389 11 7 no 0.777 0 1
1 11 GLN QE 99 no 26.3 36.3 0.228 0.629 0.400 5 5 no 0.777 0 1
1 11 GLN QG 110 no 57.9 61.1 0.082 0.134 0.052 4 1 no 0.275 0 0
1 12 LEU QB 31 no 100.0 90.8 0.542 0.597 0.055 12 8 no 0.000 0 0
1 12 LEU QD 4 yes 84.2 75.3 6.414 8.513 2.099 28 11 yes 2.149 8 19
1 13 VAL QG 7 no 78.9 62.9 1.819 2.892 1.074 20 4 yes 1.265 8 18
1 14 GLY QA 21 no 100.0 92.8 3.673 3.959 0.286 13 7 yes 1.790 2 2
1 15 LYS QD 123 no 52.6 76.5 0.509 0.665 0.156 3 0 no 0.960 0 3
1 15 LYS QE 133 no 52.6 74.0 0.748 1.011 0.263 2 2 yes 1.371 1 2
1 15 LYS QG 60 no 73.7 60.0 0.137 0.229 0.092 8 3 no 0.550 0 3
1 16 TRP QB 105 no 100.0 100.0 2.387 2.388 0.001 4 0 no 0.076 0 0
1 17 ILE QG 75 no 100.0 99.0 0.046 0.047 0.000 6 0 no 0.074 0 0
1 18 VAL QG 20 no 73.7 58.4 4.847 8.303 3.455 13 7 yes 2.151 20 31
1 19 LYS QB 94 no 100.0 99.6 0.009 0.009 0.000 5 1 no 0.226 0 0
1 19 LYS QG 126 yes 78.9 94.7 0.916 0.968 0.051 3 2 no 0.650 0 1
1 20 GLU QB 109 yes 100.0 81.7 4.326 5.297 0.972 4 1 no 0.650 0 1
1 20 GLU QG 76 no 84.2 54.7 2.332 4.260 1.929 6 1 yes 1.454 3 3
1 21 PRO QB 93 no 89.5 73.1 1.798 2.459 0.661 5 1 no 0.086 0 0
1 21 PRO QD 69 yes 100.0 99.8 2.646 2.651 0.005 7 3 no 0.088 0 0
1 21 PRO QG 139 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.002 0 0
1 22 VAL QG 41 no 68.4 53.6 4.288 8.005 3.717 10 3 yes 3.385 19 25
1 23 LEU QB 18 no 100.0 99.4 0.336 0.338 0.002 14 6 no 0.078 0 0
1 23 LEU QD 28 no 78.9 83.3 8.043 9.658 1.615 12 5 yes 1.969 9 18
1 24 GLN QB 25 no 42.1 47.1 0.403 0.856 0.453 12 2 no 0.979 0 8
1 24 GLN QE 92 no 52.6 74.2 0.080 0.108 0.028 5 1 no 0.669 0 4
1 25 ASP QB 67 no 36.8 27.1 0.142 0.525 0.383 7 1 yes 1.130 1 10
1 27 PHE QB 16 no 100.0 91.0 1.384 1.521 0.137 15 6 no 0.957 0 3
1 28 VAL QG 74 no 68.4 19.1 0.063 0.331 0.268 6 0 yes 1.253 3 6
1 30 CYS QB 52 no 36.8 80.4 0.236 0.294 0.058 8 0 no 0.426 0 0
1 31 TYR QB 39 no 84.2 54.0 1.135 2.102 0.967 10 2 no 0.109 0 0
1 33 PHE QB 27 no 94.7 94.6 2.277 2.406 0.129 12 4 yes 1.500 1 1
1 34 ASN QB 24 no 100.0 98.1 0.228 0.233 0.004 12 2 no 0.083 0 0
1 34 ASN QD 14 no 100.0 99.1 0.268 0.270 0.002 15 3 no 0.074 0 0
1 36 ASP QB 73 no 78.9 82.3 0.064 0.078 0.014 6 0 no 0.282 0 0
1 37 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 37 LYS QD 85 no 78.9 67.8 0.624 0.920 0.296 5 0 yes 1.174 3 7
1 37 LYS QG 72 no 78.9 70.2 0.807 1.150 0.343 6 0 yes 1.443 3 4
1 40 GLU QB 57 no 52.6 88.8 0.769 0.866 0.097 8 1 no 0.620 0 4
1 41 VAL QG 5 no 68.4 61.0 10.076 16.512 6.437 23 3 yes 2.877 39 67
1 42 TYR QB 59 no 42.1 23.8 0.202 0.851 0.648 8 3 no 0.444 0 0
1 44 GLY QA 36 no 89.5 71.4 0.517 0.724 0.207 10 0 yes 1.523 1 4
1 45 SER QB 104 no 63.2 29.1 0.191 0.655 0.465 4 0 yes 1.557 4 11
1 46 PRO QB 132 yes 100.0 92.8 0.689 0.742 0.053 2 1 no 0.996 0 1
1 46 PRO QD 108 yes 100.0 92.7 1.822 1.967 0.144 4 1 no 0.973 0 4
1 46 PRO QG 138 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 LEU QB 70 no 63.2 61.9 4.492 7.253 2.761 7 4 no 0.996 0 7
1 47 LEU QD 78 no 52.6 36.0 0.277 0.770 0.493 6 2 yes 1.168 6 10
1 48 SER QB 91 no 63.2 11.7 0.141 1.204 1.062 5 1 no 0.767 0 5
1 49 ASN QB 81 no 73.7 36.2 0.476 1.313 0.837 6 3 yes 2.121 6 15
1 49 ASN QD 90 yes 100.0 99.2 0.138 0.139 0.001 5 1 no 0.087 0 0
1 50 GLY QA 66 no 100.0 89.1 0.560 0.629 0.068 7 1 no 0.614 0 2
1 52 PRO QB 98 yes 100.0 99.1 1.615 1.630 0.015 5 2 no 0.444 0 0
1 52 PRO QD 84 no 100.0 95.9 0.284 0.296 0.012 5 0 no 0.123 0 0
1 52 PRO QG 128 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 53 PHE QB 47 no 100.0 51.6 1.896 3.673 1.778 9 2 no 0.091 0 0
1 54 ARG QB 64 no 26.3 18.3 0.017 0.095 0.078 7 0 no 0.813 0 2
1 55 GLY QA 56 no 68.4 93.0 0.174 0.188 0.013 8 1 no 0.426 0 0
1 57 TYR QB 49 no 68.4 12.3 0.141 1.143 1.002 9 4 no 0.408 0 0
1 58 ILE QG 44 yes 100.0 99.8 0.685 0.687 0.001 9 0 no 0.118 0 0
1 60 SER QB 97 no 68.4 25.2 0.273 1.082 0.810 5 2 yes 1.069 1 10
1 61 LEU QD 83 no 52.6 37.4 0.610 1.629 1.019 5 0 yes 1.908 10 15
1 63 GLU QG 131 no 73.7 31.9 0.724 2.270 1.546 2 1 yes 1.043 1 5
1 65 LEU QB 116 yes 100.0 99.2 0.753 0.759 0.006 4 3 no 0.076 0 0
1 65 LEU QD 12 no 63.2 24.9 0.870 3.499 2.628 17 4 yes 2.870 16 33
1 66 ILE QG 38 no 100.0 88.6 0.995 1.123 0.128 10 2 no 0.084 0 0
1 67 LYS QB 89 yes 100.0 98.8 0.377 0.382 0.005 5 1 no 0.093 0 0
1 67 LYS QG 37 yes 78.9 71.2 1.196 1.680 0.484 10 2 yes 1.219 1 3
1 68 LEU QB 96 no 84.2 97.7 0.180 0.184 0.004 5 2 no 0.000 0 0
1 68 LEU QD 3 no 57.9 17.4 2.156 12.415 10.259 28 7 yes 2.590 64 90
1 69 TYR QB 23 no 94.7 98.3 1.771 1.801 0.030 12 1 no 0.681 0 1
1 70 ASP QB 19 no 52.6 27.4 0.286 1.042 0.756 13 0 yes 1.507 8 10
1 71 LYS QG 122 no 21.1 38.6 0.001 0.002 0.001 3 0 no 0.118 0 0
1 72 GLU QB 51 no 78.9 51.8 0.135 0.261 0.126 8 0 yes 1.319 1 2
1 73 GLU QB 127 no 78.9 77.1 0.006 0.008 0.002 2 0 no 0.135 0 0
1 74 HIS QB 103 no 84.2 86.2 0.243 0.283 0.039 4 0 no 0.359 0 0
1 75 CYS QB 102 yes 78.9 70.1 0.668 0.954 0.286 4 0 yes 1.499 2 4
1 77 GLU QB 68 yes 89.5 71.3 2.532 3.550 1.018 7 3 yes 1.450 1 2
1 78 GLN QB 29 yes 100.0 99.9 0.766 0.766 0.001 12 6 no 0.075 0 0
1 78 GLN QE 6 no 100.0 53.8 1.432 2.662 1.230 21 13 yes 1.285 2 2
1 78 GLN QG 33 yes 100.0 99.6 1.809 1.816 0.007 11 4 no 0.121 0 0
1 79 TYR QB 22 no 94.7 73.3 1.169 1.595 0.425 12 1 no 0.719 0 1
1 80 HIS QB 26 yes 100.0 98.4 0.395 0.401 0.007 12 4 no 0.254 0 0
1 81 ILE QG 71 yes 94.7 97.4 2.273 2.332 0.060 6 0 yes 1.027 1 1
1 82 LEU QB 80 no 100.0 92.7 0.604 0.651 0.047 6 3 no 0.000 0 0
1 82 LEU QD 10 yes 100.0 98.8 13.962 14.124 0.162 18 9 yes 1.458 1 2
1 83 LYS QB 113 no 68.4 10.1 0.020 0.194 0.174 4 2 no 0.656 0 2
1 83 LYS QD 115 no 63.2 36.9 0.108 0.293 0.185 4 3 no 0.656 0 1
1 83 LYS QE 101 yes 89.5 92.9 1.910 2.056 0.146 4 0 yes 1.131 2 2
1 83 LYS QG 107 no 78.9 45.5 0.024 0.052 0.028 4 1 no 0.474 0 0
1 84 LEU QB 55 no 100.0 99.7 1.541 1.546 0.005 8 1 no 0.102 0 0
1 84 LEU QD 2 no 68.4 47.3 5.122 10.823 5.701 29 10 yes 2.433 32 47
1 86 SER QB 42 no 52.6 12.0 0.383 3.201 2.818 10 4 yes 1.703 7 19
1 87 LYS QB 121 no 84.2 81.6 0.124 0.151 0.028 3 0 no 0.434 0 0
1 87 LYS QG 77 yes 78.9 77.0 2.154 2.799 0.644 6 2 yes 1.002 1 2
1 88 GLU QB 100 no 47.4 62.1 0.004 0.007 0.003 4 0 no 0.092 0 0
1 88 GLU QG 63 yes 94.7 94.5 1.263 1.336 0.073 7 0 no 0.987 0 2
1 89 MET QB 46 no 100.0 84.9 2.776 3.270 0.493 9 1 no 0.074 0 0
1 89 MET QG 13 no 100.0 50.9 1.451 2.851 1.401 15 2 no 0.115 0 0
1 90 LYS QB 15 no 89.5 80.2 2.589 3.227 0.638 15 4 yes 1.694 4 8
1 90 LYS QG 48 no 73.7 39.6 0.023 0.058 0.035 9 3 no 0.258 0 0
1 91 TRP QB 120 no 100.0 100.0 0.812 0.812 0.000 3 0 no 0.058 0 0
1 92 GLU QG 79 no 15.8 99.2 0.031 0.031 0.000 6 3 no 0.069 0 0
1 93 ASN QB 40 no 36.8 98.5 0.208 0.212 0.003 10 3 no 0.198 0 0
1 93 ASN QD 9 yes 89.5 66.5 0.240 0.361 0.121 20 10 yes 1.209 1 1
1 95 SER QB 35 no 47.4 4.7 0.027 0.559 0.533 11 8 no 0.423 0 0
1 96 PRO QB 130 no 89.5 99.9 0.443 0.444 0.000 2 1 no 0.000 0 0
1 96 PRO QD 65 yes 100.0 92.7 0.895 0.965 0.070 7 1 no 0.423 0 0
1 97 LYS QB 119 no 47.4 22.9 0.033 0.142 0.109 3 0 no 0.517 0 1
1 97 LYS QD 137 no 21.1 98.3 0.002 0.002 0.000 1 0 no 0.023 0 0
1 98 ASP QB 58 yes 78.9 97.5 0.251 0.258 0.006 8 2 no 0.123 0 0
1 99 GLY QA 136 no 73.7 99.6 0.066 0.066 0.000 1 0 no 0.049 0 0
1 100 ASN QB 43 no 94.7 77.9 0.731 0.938 0.207 10 5 yes 1.127 1 2
1 100 ASN QD 8 no 68.4 68.4 1.411 2.064 0.652 20 10 yes 1.023 1 5
1 101 SER QB 118 no 68.4 76.8 0.178 0.232 0.054 3 0 no 0.664 0 2
1 102 ASP QB 62 no 15.8 21.7 0.068 0.312 0.244 7 0 no 0.584 0 7
1 103 LYS QB 50 no 57.9 8.6 0.181 2.103 1.923 9 6 no 0.224 0 0
1 103 LYS QD 129 no 52.6 47.2 0.518 1.097 0.580 2 1 no 0.060 0 0
1 103 LYS QE 61 no 73.7 47.7 0.213 0.447 0.234 8 5 no 0.951 0 11
1 103 LYS QG 30 no 100.0 43.5 2.667 6.134 3.467 12 7 no 0.951 0 9
1 104 ARG QB 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 104 ARG QG 134 no 31.6 96.0 0.042 0.043 0.002 1 0 no 0.075 0 0
1 105 LEU QB 45 no 100.0 96.3 0.013 0.014 0.001 9 1 no 0.358 0 0
1 105 LEU QD 1 no 52.6 18.5 3.383 18.298 14.915 39 9 yes 2.332 119 196
1 106 GLU QB 88 no 73.7 67.4 0.497 0.738 0.241 5 1 yes 0.659 0 11
1 106 GLU QG 82 no 68.4 37.7 0.012 0.031 0.019 5 0 no 0.342 0 0
1 107 LYS QB 32 no 100.0 77.9 2.622 3.365 0.742 11 3 yes 1.140 8 14
1 107 LYS QD 87 no 78.9 60.0 0.297 0.495 0.198 5 1 yes 1.595 1 2
1 107 LYS QE 11 yes 100.0 98.8 1.284 1.299 0.016 17 3 no 0.108 0 0
1 108 TYR QB 54 no 94.7 99.6 0.225 0.226 0.001 8 1 no 0.080 0 0
1 109 ASN QB 112 no 63.2 95.8 0.008 0.009 0.000 4 2 no 0.041 0 0
1 109 ASN QD 111 yes 100.0 99.9 0.298 0.299 0.000 4 2 no 0.064 0 0
1 110 ASP QB 117 no 57.9 89.1 0.026 0.030 0.003 3 0 no 0.358 0 0
stop_
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