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 |
|
|
409803 |
1zu1   |
6655 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1zu1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 140
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 5.7
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 7.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.526
_Stereo_assign_list.Total_e_high_states 44.047
_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 140 no 55.0 73.4 0.050 0.069 0.018 1 1 no 0.359 0 0
1 3 GLU QG 139 no 55.0 73.1 0.050 0.068 0.018 1 1 no 0.359 0 0
1 10 LEU QB 129 no 20.0 98.8 0.001 0.001 0.000 1 0 no 0.016 0 0
1 11 ASP QB 103 no 50.0 28.5 0.016 0.055 0.039 2 0 no 0.340 0 0
1 12 LEU QB 112 no 70.0 82.3 0.397 0.482 0.086 2 2 no 0.118 0 0
1 13 PRO QB 102 no 60.0 67.3 0.016 0.024 0.008 2 0 no 0.298 0 0
1 13 PRO QD 60 no 100.0 89.8 0.079 0.088 0.009 4 2 yes 1.089 1 2
1 13 PRO QG 101 no 25.0 99.9 0.057 0.057 0.000 2 0 no 0.033 0 0
1 15 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 LYS QB 81 no 65.0 92.0 0.274 0.298 0.024 3 1 yes 0.766 0 14
1 16 LYS QD 85 no 95.0 87.6 0.044 0.050 0.006 3 3 no 0.268 0 0
1 16 LYS QE 84 no 80.0 32.2 0.008 0.026 0.018 3 3 no 0.113 0 0
1 16 LYS QG 56 no 45.0 19.8 0.014 0.073 0.058 4 1 no 0.340 0 0
1 17 ASP QB 32 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 20 ASN QB 17 no 45.0 94.8 0.216 0.228 0.012 6 1 no 0.329 0 0
1 20 ASN QD 80 no 95.0 100.0 0.876 0.876 0.000 3 1 no 0.000 0 0
1 21 SER QB 73 no 80.0 97.7 1.059 1.084 0.025 3 0 no 0.417 0 0
1 22 LEU QB 31 no 100.0 100.0 0.028 0.028 0.000 5 0 no 0.278 0 0
1 23 ILE QG 36 no 100.0 100.0 0.022 0.022 0.000 5 1 no 0.000 0 0
1 24 ARG QB 21 no 55.0 59.7 0.502 0.840 0.339 6 2 no 0.727 0 3
1 24 ARG QG 5 no 75.0 14.9 0.046 0.307 0.261 8 2 yes 0.573 0 13
1 25 GLU QB 16 yes 100.0 88.7 0.895 1.009 0.114 6 1 no 0.653 0 1
1 25 GLU QG 55 no 45.0 22.5 0.003 0.015 0.011 4 1 no 0.202 0 0
1 26 ASN QB 59 no 15.0 100.0 0.051 0.051 0.000 4 2 no 0.000 0 0
1 26 ASN QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 SER QB 99 no 10.0 87.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 28 HIS QB 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 ILE QG 111 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 30 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 31 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 ASP QB 98 no 80.0 75.2 0.010 0.013 0.003 2 0 no 0.179 0 0
1 34 GLN QG 30 no 100.0 98.2 0.445 0.454 0.008 5 0 no 0.157 0 0
1 35 CYS QB 4 yes 100.0 26.9 0.508 1.886 1.378 9 2 yes 0.920 0 40
1 36 LYS QD 126 no 90.0 86.6 0.074 0.086 0.011 1 0 no 0.340 0 0
1 36 LYS QE 110 no 25.0 20.7 0.032 0.155 0.123 2 2 no 0.677 0 6
1 36 LYS QG 20 no 20.0 3.9 0.005 0.129 0.124 6 2 no 0.677 0 6
1 38 CYS QB 10 no 100.0 88.7 5.356 6.041 0.685 7 2 no 0.110 0 0
1 39 SER QB 97 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QB 2 no 100.0 99.9 3.839 3.842 0.003 11 3 no 0.070 0 0
1 43 ILE QG 71 no 95.0 25.3 0.004 0.017 0.013 3 0 no 0.338 0 0
1 44 SER QB 58 no 70.0 65.5 1.166 1.781 0.615 4 2 no 0.486 0 0
1 45 GLU QB 83 no 100.0 89.0 0.007 0.008 0.001 3 2 no 0.045 0 0
1 45 GLU QG 6 no 100.0 99.0 0.830 0.839 0.008 8 5 no 0.389 0 0
1 46 SER QB 108 no 20.0 100.0 0.015 0.015 0.000 2 1 no 0.000 0 0
1 47 GLN QB 1 no 45.0 33.8 0.363 1.074 0.711 13 4 yes 1.700 5 20
1 47 GLN QE 125 no 30.0 98.8 0.215 0.218 0.003 1 0 no 0.232 0 0
1 47 GLN QG 48 no 65.0 66.0 0.012 0.018 0.006 4 0 no 0.211 0 0
1 48 LYS QB 11 yes 100.0 91.3 0.402 0.440 0.038 7 3 no 0.228 0 0
1 48 LYS QD 38 no 65.0 75.0 0.013 0.017 0.004 5 2 no 0.259 0 0
1 48 LYS QE 23 no 100.0 96.4 1.558 1.617 0.058 6 3 no 0.298 0 0
1 48 LYS QG 34 no 100.0 100.0 0.162 0.162 0.000 5 1 no 0.000 0 0
1 49 LEU QB 19 no 100.0 99.7 2.365 2.373 0.008 6 2 no 0.389 0 0
1 51 HIS QB 7 no 100.0 100.0 0.101 0.101 0.000 7 0 no 0.000 0 0
1 52 TYR QB 47 no 100.0 100.0 0.293 0.293 0.000 4 0 no 0.000 0 0
1 53 GLN QB 9 yes 100.0 52.9 0.255 0.481 0.227 7 1 no 0.598 0 8
1 53 GLN QG 8 yes 100.0 98.4 1.025 1.041 0.017 7 1 no 0.380 0 0
1 54 SER QB 37 no 55.0 13.5 0.061 0.451 0.391 5 2 yes 1.142 2 10
1 55 ARG QD 107 no 75.0 72.4 0.088 0.121 0.033 2 1 no 0.599 0 1
1 55 ARG QG 106 no 55.0 15.5 0.022 0.140 0.119 2 1 no 0.559 0 5
1 56 LYS QB 40 no 55.0 63.9 0.989 1.549 0.560 5 3 no 0.664 0 7
1 56 LYS QD 124 no 25.0 39.0 0.040 0.102 0.062 1 0 no 0.587 0 3
1 56 LYS QG 79 no 45.0 12.3 0.002 0.018 0.016 3 1 no 0.224 0 0
1 57 HIS QB 29 no 100.0 100.0 0.017 0.017 0.000 5 0 no 0.204 0 0
1 59 ASN QB 15 no 35.0 86.4 0.132 0.152 0.021 6 1 no 0.423 0 0
1 59 ASN QD 138 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 60 LYS QB 12 no 25.0 29.0 0.026 0.091 0.065 7 4 no 0.972 0 1
1 60 LYS QD 96 yes 85.0 73.3 0.174 0.237 0.063 2 0 no 0.721 0 1
1 60 LYS QE 63 no 50.0 68.5 0.187 0.273 0.086 4 3 yes 1.153 3 6
1 60 LYS QG 22 no 55.0 27.4 0.022 0.081 0.059 6 3 no 0.409 0 0
1 62 ARG QB 14 no 90.0 63.3 0.317 0.500 0.183 6 1 no 0.603 0 8
1 62 ARG QD 54 no 65.0 41.9 0.150 0.359 0.208 4 1 yes 1.083 2 10
1 62 ARG QG 123 no 90.0 83.5 0.005 0.006 0.001 1 0 no 0.264 0 0
1 63 ARG QB 46 no 50.0 76.3 0.162 0.213 0.050 4 0 no 0.385 0 0
1 64 TYR QB 13 no 90.0 100.0 0.059 0.059 0.000 6 0 no 0.000 0 0
1 65 MET QB 70 no 100.0 100.0 1.552 1.552 0.000 3 0 no 0.000 0 0
1 65 MET QG 69 no 100.0 100.0 0.005 0.005 0.000 3 0 no 0.147 0 0
1 67 ILE QG 28 no 65.0 74.2 0.271 0.365 0.094 5 0 no 0.600 0 1
1 68 ASN QB 122 no 5.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 69 GLN QB 137 no 75.0 73.9 0.041 0.055 0.014 1 1 no 0.277 0 0
1 69 GLN QG 78 no 80.0 66.3 0.044 0.067 0.022 3 1 no 0.390 0 0
1 71 GLU QB 95 no 40.0 4.8 0.004 0.090 0.085 2 0 no 0.389 0 0
1 71 GLU QG 121 no 100.0 100.0 0.005 0.005 0.000 1 0 no 0.323 0 0
1 73 SER QB 120 no 90.0 97.9 0.002 0.002 0.000 1 0 no 0.134 0 0
1 77 LYS QB 94 no 60.0 56.0 0.009 0.015 0.007 2 0 no 0.170 0 0
1 77 LYS QD 93 no 25.0 49.1 0.003 0.007 0.003 2 0 no 0.174 0 0
1 77 LYS QG 119 no 30.0 48.6 0.002 0.004 0.002 1 0 no 0.131 0 0
1 78 LYS QB 136 no 10.0 52.9 0.004 0.008 0.004 1 1 no 0.166 0 0
1 78 LYS QE 135 no 95.0 65.2 0.002 0.004 0.001 1 1 no 0.166 0 0
1 80 LYS QB 134 no 10.0 16.8 0.006 0.034 0.029 1 1 no 0.751 0 1
1 80 LYS QE 133 no 10.0 0.1 0.000 0.029 0.029 1 1 no 0.751 0 1
1 85 GLU QB 45 no 60.0 52.6 0.011 0.021 0.010 4 0 no 0.198 0 0
1 85 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 86 ILE QG 105 no 40.0 12.1 0.066 0.546 0.480 2 1 no 0.629 0 2
1 90 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLU QG 91 no 60.0 33.7 0.040 0.119 0.079 2 0 no 0.825 0 1
1 91 ASP QB 104 no 70.0 71.0 0.341 0.480 0.139 2 1 yes 2.437 2 4
1 92 ARG QD 77 no 40.0 52.7 0.013 0.025 0.012 3 1 no 0.237 0 0
1 92 ARG QG 53 no 45.0 95.8 0.021 0.022 0.001 4 1 no 0.078 0 0
1 94 LYS QB 39 no 100.0 95.7 0.149 0.156 0.007 5 3 no 0.115 0 0
1 94 LYS QD 82 no 80.0 12.1 0.004 0.031 0.027 3 2 no 0.310 0 0
1 94 LYS QE 132 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 94 LYS QG 117 no 100.0 100.0 0.008 0.008 0.000 1 0 no 0.218 0 0
1 95 CYS QB 68 no 30.0 32.7 0.080 0.246 0.166 3 0 no 0.884 0 6
1 96 CYS QB 33 no 100.0 99.7 1.502 1.506 0.005 5 1 no 0.242 0 0
1 97 PRO QD 116 no 5.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 99 CYS QB 44 no 100.0 100.0 0.028 0.028 0.000 4 0 no 0.233 0 0
1 101 MET QB 76 no 100.0 100.0 0.005 0.005 0.000 3 1 no 0.242 0 0
1 103 PHE QB 3 no 100.0 99.6 0.391 0.393 0.002 9 0 no 0.068 0 0
1 104 SER QB 90 no 100.0 100.0 0.044 0.044 0.000 2 0 no 0.265 0 0
1 105 SER QB 67 no 60.0 31.0 0.083 0.268 0.185 3 0 no 0.816 0 6
1 106 PRO QD 115 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 106 PRO QG 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 110 GLU QB 52 no 75.0 34.7 0.056 0.161 0.105 4 1 no 0.434 0 0
1 110 GLU QG 51 no 40.0 34.0 0.020 0.058 0.038 4 1 no 0.385 0 0
1 111 SER QB 27 yes 75.0 79.5 0.506 0.636 0.130 5 0 no 0.882 0 2
1 112 HIS QB 26 no 100.0 94.8 0.034 0.035 0.002 5 0 no 0.623 0 1
1 113 TYR QB 66 no 60.0 100.0 0.064 0.064 0.000 3 0 no 0.000 0 0
1 114 ILE QG 43 no 90.0 100.0 0.300 0.301 0.000 4 0 no 0.048 0 0
1 115 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 LYS QB 88 no 70.0 51.1 0.001 0.001 0.001 2 0 no 0.053 0 0
1 116 LYS QD 131 no 90.0 82.1 0.001 0.001 0.000 1 1 no 0.049 0 0
1 116 LYS QE 109 no 80.0 18.0 0.008 0.043 0.035 2 2 no 0.421 0 0
1 116 LYS QG 75 no 55.0 66.7 0.083 0.125 0.042 3 1 no 0.421 0 0
1 118 HIS QB 25 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 119 ILE QG 42 yes 100.0 100.0 0.992 0.992 0.000 4 0 no 0.000 0 0
1 120 LYS QB 18 no 100.0 44.2 0.211 0.476 0.266 6 2 no 0.852 0 8
1 120 LYS QD 62 no 80.0 29.2 0.076 0.260 0.184 4 3 yes 1.012 1 2
1 120 LYS QG 74 no 85.0 73.7 0.090 0.122 0.032 3 1 no 0.034 0 0
1 121 ASN QB 50 no 100.0 100.0 0.294 0.294 0.000 4 1 no 0.000 0 0
1 121 ASN QD 130 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 122 LEU QB 41 no 100.0 98.7 0.556 0.563 0.007 4 0 no 0.202 0 0
1 123 ARG QB 87 no 70.0 91.6 0.091 0.100 0.008 2 0 no 0.229 0 0
1 123 ARG QD 86 no 80.0 87.1 0.040 0.046 0.006 2 0 no 0.720 0 2
1 123 ARG QG 65 no 30.0 25.1 0.005 0.021 0.015 3 0 no 0.308 0 0
1 124 LEU QB 24 no 40.0 34.7 0.023 0.066 0.043 5 0 no 0.536 0 2
1 125 ARG QB 57 no 50.0 38.7 0.040 0.104 0.064 4 2 no 0.244 0 0
1 125 ARG QD 61 no 75.0 52.7 0.051 0.096 0.045 4 3 no 0.494 0 0
1 125 ARG QG 49 no 50.0 11.3 0.011 0.098 0.087 4 1 no 0.448 0 0
1 126 GLU QG 64 no 100.0 100.0 0.007 0.007 0.000 3 0 no 0.279 0 0
1 127 GLN QG 113 no 10.0 63.6 0.009 0.014 0.005 1 0 no 0.180 0 0
stop_
save_
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