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 |
|
|
588458 |
2mzd   |
25484 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mzd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 133
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.3
_Stereo_assign_list.Deassign_count 26
_Stereo_assign_list.Deassign_percentage 19.5
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 43.958
_Stereo_assign_list.Total_e_high_states 253.741
_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 GLN QB 85 no 100.0 92.3 1.996 2.162 0.166 5 0 no 0.502 0 1
1 3 GLN QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 SER QB 107 no 100.0 100.0 0.277 0.277 0.000 3 0 no 0.005 0 0
1 5 PRO QB 54 no 100.0 56.7 2.246 3.960 1.714 10 4 yes 1.469 8 29
1 5 PRO QD 57 no 100.0 32.9 0.756 2.295 1.539 9 2 yes 1.092 8 29
1 5 PRO QG 96 no 100.0 94.6 0.504 0.532 0.029 4 0 no 0.286 0 0
1 7 ASP QB 122 no 100.0 0.0 0.000 0.038 0.038 2 0 no 0.389 0 0
1 9 ARG QB 84 no 100.0 82.1 6.094 7.423 1.329 6 4 yes 1.095 3 7
1 10 ARG QB 131 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 LEU QB 31 no 100.0 91.7 1.330 1.450 0.120 16 7 no 0.480 0 0
1 11 LEU QD 18 no 100.0 79.6 1.967 2.470 0.503 20 6 yes 1.533 1 2
1 12 SER QB 45 no 100.0 99.5 1.129 1.135 0.006 12 5 no 0.123 0 0
1 13 ILE QG 34 no 33.3 30.1 0.061 0.202 0.141 15 3 no 0.324 0 0
1 14 GLN QB 121 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.182 0 0
1 14 GLN QE 56 no 100.0 58.0 0.065 0.113 0.047 9 2 no 0.530 0 1
1 14 GLN QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ARG QB 63 no 100.0 99.5 2.780 2.792 0.013 8 1 no 0.105 0 0
1 17 ILE QG 19 no 100.0 40.4 0.456 1.128 0.672 20 8 yes 0.733 0 39
1 18 GLN QB 25 no 100.0 97.1 2.389 2.460 0.071 17 5 no 0.239 0 0
1 18 GLN QE 50 no 40.0 12.2 0.011 0.092 0.080 11 4 no 0.302 0 0
1 18 GLN QG 106 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.036 0 0
1 19 SER QB 133 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 20 LEU QB 13 no 100.0 92.0 3.008 3.269 0.262 23 12 no 0.504 0 1
1 20 LEU QD 10 no 100.0 34.7 0.971 2.797 1.826 24 10 yes 0.982 0 55
1 21 VAL QG 7 no 100.0 97.5 19.866 20.380 0.514 26 14 yes 1.242 1 3
1 22 HIS QB 35 no 100.0 96.7 4.229 4.374 0.145 15 5 no 0.329 0 0
1 25 GLN QB 53 no 100.0 97.9 0.994 1.015 0.021 10 4 no 0.160 0 0
1 25 GLN QE 29 no 100.0 68.0 0.616 0.906 0.290 16 6 yes 0.575 0 12
1 25 GLN QG 23 no 100.0 99.5 3.766 3.787 0.020 18 10 no 0.160 0 0
1 26 CYS QB 26 no 73.3 65.3 0.263 0.402 0.139 17 7 no 0.325 0 0
1 27 ARG QB 68 no 100.0 99.9 1.697 1.700 0.002 7 0 no 0.149 0 0
1 27 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 28 ASN QB 20 no 100.0 97.7 3.549 3.633 0.084 19 10 no 0.261 0 0
1 28 ASN QD 40 no 20.0 0.3 0.000 0.082 0.082 14 6 no 0.273 0 0
1 30 ASN QB 55 no 100.0 98.3 2.482 2.525 0.043 10 7 no 0.261 0 0
1 30 ASN QD 60 no 93.3 77.5 0.115 0.148 0.033 9 4 no 0.238 0 0
1 31 CYS QB 27 no 100.0 98.1 8.565 8.732 0.167 17 8 no 0.402 0 0
1 32 SER QB 95 no 46.7 79.8 0.012 0.015 0.003 4 0 no 0.124 0 0
1 33 LEU QB 15 no 100.0 92.9 1.706 1.838 0.131 22 8 no 0.433 0 0
1 33 LEU QD 12 no 86.7 75.1 1.219 1.624 0.405 23 9 yes 0.538 0 9
1 34 PRO QB 36 no 100.0 99.4 2.065 2.078 0.013 14 2 no 0.220 0 0
1 34 PRO QD 127 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 34 PRO QG 82 no 100.0 80.5 0.316 0.393 0.077 6 2 no 0.322 0 0
1 36 CYS QB 4 no 100.0 91.6 1.964 2.145 0.181 33 15 no 0.533 0 1
1 37 GLN QE 119 no 100.0 100.0 0.040 0.040 0.000 2 0 no 0.264 0 0
1 37 GLN QG 16 no 100.0 99.4 4.168 4.194 0.026 21 5 no 0.139 0 0
1 38 LYS QB 21 no 100.0 86.7 2.203 2.540 0.337 18 3 no 0.364 0 0
1 38 LYS QG 30 no 100.0 89.1 2.317 2.600 0.283 16 7 no 0.257 0 0
1 39 MET QB 9 no 100.0 67.0 5.650 8.439 2.788 25 8 yes 1.641 15 30
1 39 MET QG 17 no 100.0 99.6 2.602 2.613 0.011 20 6 no 0.134 0 0
1 40 LYS QB 24 no 100.0 89.6 3.273 3.653 0.381 17 5 no 0.433 0 0
1 40 LYS QE 42 no 100.0 86.0 1.157 1.346 0.189 13 7 no 0.379 0 0
1 41 ARG QB 11 no 100.0 98.1 6.552 6.681 0.128 23 7 no 0.304 0 0
1 41 ARG QG 79 no 100.0 100.0 3.009 3.009 0.000 6 1 no 0.043 0 0
1 42 VAL QG 1 no 100.0 70.4 3.103 4.410 1.307 38 10 yes 0.807 0 29
1 43 VAL QG 6 no 100.0 98.0 8.779 8.957 0.178 27 5 no 0.535 0 1
1 45 HIS QB 81 no 100.0 96.4 0.885 0.918 0.033 6 2 no 0.195 0 0
1 47 LYS QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 48 GLY QA 108 no 100.0 100.0 0.170 0.170 0.000 3 1 no 0.000 0 0
1 49 CYS QB 22 no 100.0 94.5 2.003 2.119 0.116 18 5 no 0.752 0 1
1 50 LYS QB 48 no 93.3 33.1 0.618 1.868 1.250 11 2 yes 1.952 6 7
1 50 LYS QE 117 no 100.0 0.0 0.000 2.692 2.692 2 0 yes 2.960 6 6
1 50 LYS QG 67 yes 86.7 39.9 4.474 11.216 6.742 7 0 yes 4.596 13 15
1 51 ARG QB 97 no 86.7 100.0 0.013 0.013 0.000 4 1 no 0.000 0 0
1 51 ARG QG 130 no 100.0 100.0 0.123 0.123 0.000 1 0 no 0.000 0 0
1 52 LYS QB 33 no 100.0 90.5 0.876 0.968 0.092 15 3 no 0.347 0 0
1 52 LYS QD 39 no 100.0 87.5 6.338 7.242 0.904 14 6 yes 2.263 4 4
1 52 LYS QG 8 no 100.0 81.8 9.181 11.227 2.046 25 6 yes 3.119 5 6
1 54 ASN QD 77 no 93.3 77.1 0.328 0.426 0.097 6 0 no 0.376 0 0
1 57 CYS QB 62 no 100.0 98.8 1.636 1.657 0.020 8 1 no 0.230 0 0
1 58 PRO QB 38 no 100.0 96.3 1.951 2.027 0.076 14 6 no 0.320 0 0
1 58 PRO QD 99 no 100.0 83.9 1.388 1.655 0.267 4 2 yes 1.357 2 3
1 58 PRO QG 66 no 100.0 90.4 2.211 2.447 0.235 7 0 yes 1.111 1 3
1 59 ILE QG 41 no 100.0 67.5 0.516 0.766 0.249 13 2 yes 0.770 0 16
1 60 CYS QB 14 no 100.0 74.1 2.070 2.793 0.723 22 6 yes 1.786 3 3
1 61 LYS QB 32 no 100.0 90.0 1.580 1.755 0.175 15 3 no 0.451 0 0
1 61 LYS QG 47 no 100.0 79.2 0.805 1.016 0.211 11 1 no 0.497 0 0
1 62 GLN QB 83 no 86.7 32.7 0.026 0.079 0.053 6 4 no 0.351 0 0
1 62 GLN QE 37 no 60.0 66.3 0.203 0.307 0.103 14 6 no 0.464 0 0
1 62 GLN QG 59 no 100.0 97.8 2.076 2.124 0.047 9 3 no 0.320 0 0
1 63 LEU QB 89 no 100.0 77.9 0.245 0.314 0.069 5 4 no 0.396 0 0
1 63 LEU QD 3 no 100.0 81.4 5.077 6.239 1.162 34 14 yes 0.724 0 22
1 64 ILE QG 76 no 100.0 97.0 0.147 0.152 0.005 6 0 no 0.083 0 0
1 66 LEU QB 46 no 93.3 66.7 0.139 0.209 0.069 12 6 no 0.368 0 0
1 66 LEU QD 2 no 100.0 82.3 11.229 13.641 2.412 37 20 yes 1.594 11 37
1 69 TYR QB 49 no 80.0 97.5 0.568 0.583 0.014 11 4 no 0.247 0 0
1 70 HIS QB 43 no 100.0 77.5 0.781 1.008 0.227 12 1 no 0.462 0 0
1 72 LYS QB 44 no 100.0 93.9 1.879 2.002 0.123 12 2 no 0.292 0 0
1 72 LYS QG 116 no 46.7 75.0 0.002 0.003 0.001 2 0 no 0.060 0 0
1 73 HIS QB 115 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.155 0 0
1 74 CYS QB 51 no 100.0 94.8 5.055 5.334 0.279 11 5 yes 1.042 1 2
1 75 GLN QB 114 no 100.0 0.0 0.000 0.032 0.032 2 0 no 0.232 0 0
1 75 GLN QE 75 no 53.3 70.2 0.365 0.520 0.155 6 0 no 0.469 0 0
1 76 GLU QB 80 no 100.0 98.8 1.590 1.610 0.020 6 2 no 0.115 0 0
1 77 ASN QB 65 no 100.0 97.0 1.730 1.783 0.054 7 0 no 0.312 0 0
1 77 ASN QD 113 no 100.0 93.2 0.051 0.055 0.004 2 0 no 0.304 0 0
1 78 LYS QB 69 no 86.7 96.3 0.465 0.482 0.018 7 1 no 0.279 0 0
1 78 LYS QG 104 no 80.0 60.5 0.010 0.016 0.006 3 0 no 0.198 0 0
1 80 PRO QB 73 yes 93.3 76.5 0.171 0.224 0.053 7 5 no 0.679 0 1
1 80 PRO QD 61 no 100.0 98.6 0.573 0.581 0.008 9 6 no 0.235 0 0
1 80 PRO QG 72 yes 100.0 99.2 0.217 0.219 0.002 7 5 no 0.160 0 0
1 81 VAL QG 5 no 100.0 81.4 6.997 8.594 1.597 32 17 yes 0.781 0 37
1 82 PRO QB 58 no 100.0 97.1 0.842 0.867 0.025 9 3 no 0.349 0 0
1 82 PRO QD 87 no 93.3 18.1 0.609 3.359 2.750 5 2 yes 0.757 0 15
1 82 PRO QG 86 no 6.7 100.0 0.000 0.000 0.000 5 2 no 0.504 0 1
1 83 PHE QB 52 no 80.0 97.0 0.328 0.338 0.010 10 3 no 0.138 0 0
1 84 CYS QB 88 no 93.3 94.2 1.069 1.135 0.066 5 4 no 0.420 0 0
1 85 LEU QB 71 no 100.0 92.9 0.223 0.240 0.017 7 3 no 0.345 0 0
1 85 LEU QD 28 no 53.3 44.5 1.458 3.274 1.815 16 6 yes 2.641 8 24
1 86 ASN QB 98 no 66.7 97.1 0.030 0.031 0.001 4 2 no 0.068 0 0
1 86 ASN QD 132 no 60.0 100.0 0.283 0.283 0.000 1 1 no 0.000 0 0
1 87 ILE QG 129 no 60.0 99.8 0.295 0.295 0.001 1 0 no 0.076 0 0
1 88 LYS QG 126 no 93.3 100.0 0.119 0.119 0.000 2 1 no 0.000 0 0
1 89 GLN QB 125 no 100.0 98.0 0.623 0.635 0.012 2 1 no 0.159 0 0
1 89 GLN QG 124 no 20.0 100.0 0.008 0.008 0.000 2 1 no 0.000 0 0
1 90 LYS QB 78 no 100.0 1.0 0.000 0.023 0.023 6 1 no 0.241 0 0
2 2 PRO QB 112 no 13.3 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 GLN QB 94 no 6.7 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 4 GLN QE 128 no 100.0 100.0 0.016 0.016 0.000 1 0 no 0.224 0 0
2 9 LEU QD 74 no 100.0 91.8 0.591 0.643 0.053 6 0 no 0.338 0 0
2 10 MET QB 111 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.180 0 0
2 10 MET QG 110 no 33.3 94.1 0.071 0.075 0.004 2 0 no 0.176 0 0
2 11 LEU QD 70 no 66.7 39.3 0.085 0.217 0.132 7 2 no 0.530 0 1
2 12 SER QB 93 no 60.0 99.0 1.080 1.090 0.010 4 0 no 0.175 0 0
2 13 PRO QB 103 no 100.0 99.0 1.208 1.220 0.012 3 0 no 0.217 0 0
2 14 ASP QB 102 no 53.3 99.9 0.124 0.124 0.000 3 0 no 0.031 0 0
2 16 ILE QG 92 no 100.0 98.8 0.190 0.193 0.002 4 0 no 0.116 0 0
2 18 GLN QE 109 no 100.0 100.0 0.016 0.016 0.000 2 0 no 0.215 0 0
2 19 TRP QB 91 no 100.0 100.0 0.208 0.208 0.000 4 0 no 0.019 0 0
2 20 PHE QB 90 no 100.0 100.0 0.079 0.079 0.000 4 0 no 0.461 0 0
2 22 GLU QB 64 no 46.7 98.0 0.294 0.300 0.006 7 0 no 0.125 0 0
2 23 ASP QB 101 no 60.0 99.9 0.768 0.769 0.001 3 0 no 0.063 0 0
2 24 PRO QB 100 no 40.0 99.1 0.084 0.084 0.001 3 0 no 0.074 0 0
stop_
save_
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