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 |
|
|
567895 |
2mb9   |
19392 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mb9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 140
_Stereo_assign_list.Swap_count 17
_Stereo_assign_list.Swap_percentage 12.1
_Stereo_assign_list.Deassign_count 59
_Stereo_assign_list.Deassign_percentage 42.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 168.575
_Stereo_assign_list.Total_e_high_states 248.857
_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 13 GLU QB 109 no 100.0 100.0 0.008 0.008 0.000 2 0 no 0.169 0 0
1 13 GLU QG 108 no 90.0 79.7 0.449 0.564 0.114 2 0 yes 1.008 1 1
1 14 GLU QB 107 no 40.0 29.9 0.087 0.290 0.203 2 0 no 0.705 0 4
1 14 GLU QG 106 no 80.0 5.1 0.088 1.742 1.654 2 0 yes 3.336 3 5
1 15 ASP QB 32 no 70.0 49.7 0.533 1.072 0.539 5 0 yes 1.300 6 10
1 16 LEU QB 2 no 100.0 90.5 6.680 7.378 0.699 9 1 yes 1.663 2 4
1 18 GLU QB 56 no 90.0 86.4 0.523 0.605 0.083 4 0 no 0.909 0 1
1 18 GLU QG 129 no 60.0 24.4 0.455 1.862 1.407 1 0 yes 1.695 8 9
1 21 LYS QB 80 no 70.0 47.1 1.139 2.417 1.278 3 0 yes 1.461 12 18
1 21 LYS QD 87 yes 90.0 55.3 0.316 0.572 0.255 3 1 yes 1.450 1 1
1 21 LYS QE 73 no 50.0 7.3 0.616 8.471 7.855 4 3 yes 4.553 7 7
1 22 ASP QB 55 no 100.0 100.0 0.009 0.009 0.000 4 0 no 0.165 0 0
1 24 LEU QB 8 no 60.0 78.1 0.029 0.037 0.008 7 0 no 0.147 0 0
1 25 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QG 104 no 60.0 11.9 0.083 0.701 0.618 2 0 yes 1.147 5 6
1 26 ASN QB 35 no 40.0 14.0 0.296 2.111 1.815 5 1 yes 1.405 5 12
1 26 ASN QD 140 yes 100.0 88.6 0.816 0.922 0.105 1 1 no 0.037 0 0
1 27 LEU QB 103 no 30.0 100.0 0.124 0.124 0.000 2 0 no 0.000 0 0
1 28 ARG QB 54 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.102 0 0
1 30 TYR QB 17 no 100.0 0.0 0.000 0.054 0.054 6 0 no 0.264 0 0
1 31 LEU QB 31 yes 100.0 74.3 2.938 3.955 1.017 5 0 yes 1.817 2 9
1 32 CYS QB 53 no 30.0 96.8 0.003 0.004 0.000 4 0 no 0.034 0 0
1 33 GLU QB 30 no 60.0 12.2 0.390 3.205 2.815 5 0 yes 2.294 6 19
1 33 GLU QG 102 no 10.0 93.5 0.002 0.002 0.000 2 0 no 0.039 0 0
1 34 LYS QB 115 no 90.0 62.3 0.831 1.334 0.503 2 1 yes 1.287 3 5
1 34 LYS QD 139 no 60.0 94.0 0.072 0.077 0.005 1 1 no 0.000 0 0
1 34 LYS QG 128 no 60.0 47.3 0.258 0.546 0.288 1 0 yes 1.098 1 4
1 35 ILE QG 29 no 0.0 0.0 0.000 0.041 0.041 5 0 no 0.299 0 0
1 38 GLU QB 64 no 100.0 89.3 1.332 1.492 0.160 4 1 no 0.705 0 1
1 38 GLU QG 19 no 60.0 10.2 2.978 29.222 26.244 6 2 yes 5.933 25 26
1 39 ARG QB 28 no 90.0 98.6 1.507 1.529 0.021 5 0 no 0.244 0 0
1 39 ARG QD 71 no 30.0 93.6 0.007 0.008 0.000 4 2 no 0.040 0 0
1 39 ARG QG 70 no 70.0 3.4 0.013 0.389 0.376 4 2 yes 1.136 2 4
1 40 HIS QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PHE QB 79 yes 80.0 35.7 0.169 0.472 0.304 3 0 no 0.873 0 6
1 42 ASP QB 27 yes 80.0 91.9 0.571 0.621 0.050 5 0 no 0.378 0 0
1 43 HIS QB 26 no 100.0 0.0 0.000 0.017 0.017 5 0 no 0.209 0 0
1 44 LEU QB 63 no 80.0 69.5 2.183 3.139 0.956 4 1 yes 1.719 4 6
1 45 ARG QB 138 no 80.0 93.9 0.184 0.196 0.012 1 1 no 0.000 0 0
1 45 ARG QD 120 no 60.0 30.0 0.268 0.893 0.625 2 2 yes 1.420 1 4
1 47 LYS QB 11 yes 100.0 58.6 0.443 0.757 0.313 7 2 no 0.978 0 5
1 47 LYS QD 114 no 60.0 80.7 0.110 0.136 0.026 2 1 no 0.409 0 0
1 48 LYS QB 113 yes 80.0 15.5 0.120 0.775 0.655 2 1 yes 0.953 0 10
1 48 LYS QD 112 no 70.0 98.6 0.087 0.088 0.001 2 1 no 0.074 0 0
1 48 LYS QG 52 no 30.0 16.3 0.301 1.846 1.545 4 0 yes 1.236 10 11
1 49 ILE QG 34 no 80.0 83.6 1.071 1.282 0.211 5 1 no 0.978 0 3
1 50 LEU QB 51 yes 100.0 74.0 1.854 2.507 0.653 4 0 yes 1.755 2 2
1 51 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 ARG QB 86 no 60.0 76.8 0.120 0.156 0.036 3 1 no 0.362 0 0
1 52 ARG QD 90 no 80.0 92.6 0.622 0.671 0.049 3 2 no 0.362 0 0
1 52 ARG QG 137 no 80.0 67.7 0.013 0.019 0.006 1 1 no 0.203 0 0
1 53 GLU QB 62 no 100.0 90.0 0.707 0.786 0.079 4 1 no 0.604 0 1
1 53 GLU QG 85 no 60.0 61.1 0.072 0.118 0.046 3 1 no 0.820 0 1
1 54 ASP QB 16 no 70.0 2.6 0.308 11.664 11.357 6 0 yes 3.392 18 20
1 56 ARG QB 69 no 50.0 44.7 0.231 0.517 0.286 4 2 no 0.943 0 4
1 56 ARG QD 136 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 56 ARG QG 13 no 100.0 0.0 0.000 0.013 0.013 7 3 no 0.237 0 0
1 57 GLU QG 50 no 40.0 10.4 0.496 4.772 4.276 4 0 yes 3.361 6 22
1 58 ILE QG 25 no 80.0 42.6 5.533 13.001 7.468 5 0 yes 4.739 10 10
1 59 SER QB 126 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 CYS QB 49 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.173 0 0
1 61 ARG QB 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ARG QB 40 no 70.0 50.9 0.762 1.496 0.734 5 3 yes 1.301 2 9
1 65 ARG QD 135 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 65 ARG QG 89 no 70.0 66.3 0.248 0.375 0.126 3 2 yes 1.082 2 5
1 66 LYS QD 6 no 50.0 33.1 0.867 2.623 1.756 8 4 yes 1.858 10 10
1 66 LYS QE 74 no 80.0 71.8 0.097 0.135 0.038 4 4 no 0.745 0 2
1 66 LYS QG 119 no 90.0 79.1 0.091 0.115 0.024 2 2 no 0.745 0 2
1 67 ARG QB 84 no 70.0 2.0 0.175 8.767 8.591 3 1 yes 2.862 13 17
1 67 ARG QG 99 no 70.0 34.4 2.481 7.207 4.726 2 0 yes 4.137 8 10
1 69 GLY QA 48 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LYS QB 98 no 60.0 67.9 0.705 1.038 0.333 2 0 yes 1.871 3 6
1 71 LEU QB 47 yes 100.0 41.9 2.511 5.988 3.478 4 0 yes 2.157 10 10
1 72 LEU QB 7 yes 90.0 86.1 0.430 0.500 0.070 7 0 no 0.569 0 2
1 73 ASP QB 46 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.143 0 0
1 74 TYR QB 15 yes 90.0 49.8 4.095 8.225 4.131 6 0 yes 2.636 10 11
1 75 LEU QB 24 no 80.0 78.0 0.406 0.520 0.114 5 0 no 0.762 0 2
1 76 GLN QB 78 no 80.0 67.5 0.807 1.195 0.388 3 0 yes 1.041 1 4
1 76 GLN QE 14 no 70.0 43.5 0.948 2.178 1.230 7 5 yes 1.329 6 8
1 76 GLN QG 5 no 70.0 11.0 0.567 5.134 4.567 8 3 yes 1.985 16 21
1 77 GLU QB 38 no 80.0 1.0 0.000 0.010 0.010 5 2 no 0.202 0 0
1 77 GLU QG 68 no 70.0 14.3 0.400 2.796 2.396 4 2 yes 2.004 10 12
1 78 ASN QB 45 no 60.0 53.5 0.715 1.337 0.622 4 0 yes 1.634 2 5
1 79 PRO QB 67 no 20.0 100.0 0.005 0.005 0.000 4 2 no 0.000 0 0
1 79 PRO QD 61 no 100.0 50.0 0.004 0.008 0.004 4 1 no 0.204 0 0
1 79 PRO QG 72 no 100.0 98.7 0.110 0.111 0.001 4 3 no 0.121 0 0
1 80 LYS QB 83 no 50.0 18.5 0.258 1.393 1.136 3 1 yes 1.279 3 5
1 80 LYS QE 134 yes 100.0 57.7 0.802 1.389 0.587 1 1 yes 0.699 0 5
1 81 GLY QA 77 no 100.0 100.0 0.003 0.003 0.000 3 0 no 0.124 0 0
1 82 LEU QB 44 no 50.0 36.6 0.048 0.130 0.083 4 0 no 0.609 0 2
1 83 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 85 LEU QB 97 no 100.0 99.1 1.044 1.053 0.009 2 0 no 0.282 0 0
1 87 GLU QB 18 yes 80.0 5.5 0.176 3.193 3.017 6 1 yes 3.065 3 8
1 87 GLU QG 111 no 60.0 56.9 0.017 0.030 0.013 2 1 no 0.067 0 0
1 88 SER QB 124 yes 90.0 77.2 0.241 0.312 0.071 1 0 no 0.842 0 1
1 89 ILE QG 96 no 10.0 34.9 0.060 0.171 0.112 2 0 yes 1.054 1 1
1 90 ARG QB 33 no 70.0 2.7 0.037 1.355 1.318 5 1 yes 1.505 7 9
1 90 ARG QD 133 no 50.0 87.7 0.012 0.014 0.002 1 1 no 0.000 0 0
1 90 ARG QG 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 ARG QB 95 no 100.0 0.0 0.000 0.584 0.584 2 0 yes 1.071 2 8
1 91 ARG QG 22 no 50.0 1.9 0.037 1.893 1.856 5 0 yes 1.287 8 17
1 92 GLU QB 37 no 70.0 5.1 0.318 6.223 5.905 5 2 yes 3.880 8 8
1 92 GLU QG 94 no 50.0 15.0 0.061 0.405 0.344 2 0 yes 1.127 1 4
1 93 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLN QB 118 no 0.0 0.0 0.000 5.901 5.901 2 2 yes 2.652 7 8
1 95 GLN QE 88 no 70.0 27.4 0.428 1.560 1.132 3 2 yes 1.248 6 10
1 95 GLN QG 117 no 70.0 40.9 0.462 1.128 0.667 2 2 no 0.509 0 2
1 96 ASN QB 3 no 60.0 33.0 0.094 0.284 0.190 9 3 no 0.189 0 0
1 96 ASN QD 92 yes 100.0 99.1 0.181 0.183 0.002 3 3 no 0.101 0 0
1 97 PHE QB 76 no 20.0 5.2 0.031 0.598 0.567 3 0 yes 2.055 1 3
1 98 LEU QB 82 no 90.0 99.7 1.195 1.198 0.003 3 1 no 0.115 0 0
1 99 ILE QG 10 no 100.0 97.5 2.093 2.147 0.054 7 1 no 0.349 0 0
1 100 GLN QB 1 no 60.0 18.6 1.062 5.719 4.658 11 5 yes 2.523 18 25
1 100 GLN QE 116 no 100.0 0.0 0.000 5.291 5.291 2 2 yes 1.545 9 16
1 100 GLN QG 39 no 50.0 46.8 0.038 0.081 0.043 5 3 no 0.783 0 1
1 101 LYS QB 4 no 100.0 36.9 1.117 3.028 1.911 8 1 yes 1.660 10 11
1 101 LYS QG 66 no 10.0 100.0 0.185 0.185 0.000 4 2 no 0.000 0 0
1 102 ILE QG 21 no 60.0 33.9 0.659 1.944 1.285 5 0 yes 2.612 4 5
1 104 ASP QB 20 no 10.0 50.0 0.000 0.000 0.000 5 0 no 0.028 0 0
1 105 GLU QB 60 no 100.0 57.6 7.005 12.156 5.151 4 1 yes 4.519 10 10
1 105 GLU QG 36 no 10.0 63.3 0.094 0.148 0.054 5 2 no 0.308 0 0
1 107 LEU QB 75 no 90.0 13.7 0.968 7.070 6.103 3 0 yes 2.828 10 10
1 108 LYS QB 59 no 100.0 97.5 0.272 0.279 0.007 4 1 no 0.157 0 0
1 108 LYS QD 110 no 70.0 44.5 0.457 1.025 0.568 2 1 yes 1.503 5 7
1 108 LYS QG 65 no 40.0 100.0 0.022 0.022 0.000 4 2 no 0.000 0 0
1 109 LEU QB 9 no 60.0 11.5 0.235 2.044 1.809 7 1 yes 1.299 10 15
1 110 ARG QB 81 no 60.0 24.5 0.065 0.267 0.201 3 1 no 0.814 0 4
1 110 ARG QG 132 no 90.0 86.7 0.032 0.037 0.005 1 1 no 0.222 0 0
1 111 ASN QB 12 yes 100.0 42.4 0.641 1.511 0.870 7 3 no 0.659 0 1
1 111 ASN QD 91 yes 100.0 93.3 0.809 0.867 0.058 3 3 no 0.659 0 1
1 113 LYS QB 58 no 70.0 36.9 3.473 9.422 5.949 4 1 yes 2.662 10 10
1 113 LYS QG 57 no 100.0 100.0 0.010 0.010 0.000 4 1 no 0.256 0 0
1 114 LEU QB 43 no 90.0 86.6 0.501 0.578 0.078 4 0 no 0.825 0 1
1 115 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 116 HIS QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 LEU QB 41 no 90.0 52.9 0.535 1.012 0.477 4 0 yes 1.102 1 9
1 118 LYS QB 121 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 118 LYS QD 131 no 20.0 57.4 0.006 0.010 0.004 1 1 no 0.205 0 0
1 118 LYS QE 130 no 70.0 87.7 0.030 0.034 0.004 1 1 no 0.205 0 0
stop_
save_
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