NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
532404 |
2l21   |
17110 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l21
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 172
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 5.8
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 11.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 12.622
_Stereo_assign_list.Total_e_high_states 84.243
_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 2 LYS QB 172 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 3 SER QB 140 yes 85.0 45.8 0.119 0.261 0.141 3 0 yes 1.377 1 2
1 4 ASN QB 42 no 75.0 64.0 0.126 0.196 0.071 21 15 no 0.715 0 1
1 4 ASN QD 44 no 95.0 89.0 0.133 0.149 0.016 20 14 no 0.527 0 1
1 5 VAL QG 137 no 55.0 17.9 0.028 0.155 0.127 4 1 yes 1.343 1 3
1 6 GLN QB 29 no 90.0 87.6 1.415 1.616 0.201 26 14 no 0.879 0 5
1 6 GLN QE 33 no 65.0 86.0 0.043 0.051 0.007 24 18 no 0.857 0 1
1 6 GLN QG 65 no 70.0 62.4 0.608 0.974 0.366 15 7 yes 1.577 6 19
1 7 ASN QB 59 no 20.0 46.6 0.004 0.010 0.005 16 9 no 0.225 0 0
1 7 ASN QD 119 no 40.0 1.5 0.000 0.011 0.011 9 8 no 0.331 0 0
1 9 CYS QB 118 no 5.0 43.2 0.002 0.006 0.003 9 5 no 0.201 0 0
1 10 ARG QB 117 no 10.0 100.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 10 ARG QD 77 no 40.0 20.5 0.020 0.095 0.076 14 9 no 0.264 0 0
1 10 ARG QG 68 no 5.0 100.0 0.000 0.000 0.000 15 8 no 0.126 0 0
1 11 VAL QG 7 no 100.0 99.4 1.787 1.798 0.011 48 27 no 0.059 0 0
1 13 ASN QB 31 no 100.0 99.2 0.173 0.175 0.001 25 12 no 0.143 0 0
1 13 ASN QD 45 no 85.0 80.8 0.787 0.974 0.187 19 6 yes 1.569 2 2
1 14 PRO QB 96 no 100.0 100.0 0.020 0.020 0.000 12 7 no 0.000 0 0
1 14 PRO QD 136 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 14 PRO QG 157 no 100.0 100.0 1.431 1.431 0.000 1 0 no 0.000 0 0
1 17 GLY QA 105 no 85.0 100.0 0.472 0.472 0.000 10 0 no 0.000 0 0
1 18 HIS QB 126 no 30.0 75.2 0.002 0.003 0.001 7 1 no 0.116 0 0
1 19 LEU QB 40 no 35.0 66.0 0.000 0.000 0.000 21 11 no 0.126 0 0
1 19 LEU QD 12 no 65.0 37.1 0.480 1.293 0.813 42 27 yes 1.106 2 16
1 20 PHE QB 22 no 100.0 99.1 0.107 0.108 0.001 28 20 no 0.059 0 0
1 21 ASP QB 52 yes 80.0 60.7 0.134 0.220 0.087 19 12 no 0.264 0 0
1 22 LEU QB 135 no 30.0 98.5 0.006 0.006 0.000 5 5 no 0.036 0 0
1 22 LEU QD 6 no 100.0 99.0 1.122 1.133 0.011 51 20 no 0.170 0 0
1 24 SER QB 156 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 LEU QB 21 no 100.0 98.2 2.466 2.511 0.045 28 17 no 0.496 0 0
1 25 LEU QD 11 yes 80.0 80.2 0.523 0.651 0.129 45 29 no 0.815 0 3
1 26 LYS QB 43 no 45.0 55.0 0.511 0.929 0.418 20 14 no 0.993 0 11
1 26 LYS QD 134 no 95.0 91.3 0.001 0.001 0.000 5 5 no 0.109 0 0
1 26 LYS QE 171 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 26 LYS QG 55 no 55.0 11.1 0.024 0.219 0.195 17 10 yes 1.129 1 6
1 27 ARG QB 50 no 95.0 91.6 0.400 0.437 0.037 19 11 no 0.715 0 1
1 27 ARG QD 34 no 50.0 13.3 0.011 0.085 0.074 23 13 no 0.999 0 1
1 27 ARG QG 35 no 75.0 97.8 0.143 0.146 0.003 23 15 no 0.163 0 0
1 28 GLU QB 155 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 GLU QG 170 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 29 SER QB 76 no 35.0 24.9 0.020 0.082 0.061 14 6 no 0.989 0 1
1 30 GLY QA 114 no 100.0 100.0 0.010 0.010 0.000 9 2 no 0.000 0 0
1 31 TYR QB 116 no 80.0 15.9 0.007 0.042 0.035 9 5 no 0.036 0 0
1 33 ILE QG 147 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 35 ASP QB 49 no 70.0 61.4 0.750 1.221 0.472 19 10 yes 1.532 13 15
1 36 SER QB 169 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 37 HIS QB 113 no 90.0 12.6 0.001 0.006 0.005 9 2 no 0.265 0 0
1 38 ASN QB 67 no 90.0 90.4 1.277 1.412 0.135 15 8 no 0.809 0 4
1 38 ASN QD 73 no 100.0 97.9 0.975 0.996 0.021 15 11 no 0.461 0 0
1 39 ARG QD 168 no 5.0 99.3 0.004 0.004 0.000 1 1 no 0.023 0 0
1 40 LYS QE 167 no 80.0 22.8 0.012 0.054 0.041 1 1 no 0.693 0 2
1 41 ILE QG 133 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 42 GLU QB 143 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 42 GLU QG 166 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 43 LEU QB 24 no 55.0 75.7 0.351 0.463 0.113 27 13 no 0.798 0 3
1 43 LEU QD 10 no 60.0 34.7 0.168 0.485 0.316 45 26 yes 1.293 2 6
1 44 ASN QB 25 no 20.0 57.6 0.017 0.029 0.012 27 17 no 0.589 0 1
1 44 ASN QD 26 no 55.0 83.5 0.086 0.103 0.017 26 9 no 0.527 0 1
1 45 VAL QG 1 no 75.0 84.1 1.167 1.388 0.220 71 49 no 0.974 0 5
1 46 CYS QB 56 no 40.0 94.2 0.156 0.166 0.010 17 14 no 0.317 0 0
1 48 GLU QB 48 yes 90.0 98.0 2.747 2.802 0.055 19 9 no 0.288 0 0
1 48 GLU QG 144 no 85.0 2.9 0.001 0.045 0.044 3 3 no 0.640 0 1
1 50 LYS QB 62 no 75.0 85.1 0.360 0.423 0.063 15 6 no 0.989 0 1
1 51 SER QB 106 no 20.0 83.4 0.001 0.002 0.000 10 1 no 0.070 0 0
1 52 SER QB 92 no 5.0 39.3 0.000 0.001 0.001 12 4 no 0.084 0 0
1 53 CYS QB 57 no 80.0 62.8 0.008 0.013 0.005 16 7 no 0.443 0 0
1 55 ASN QB 75 no 30.0 4.5 0.003 0.071 0.068 14 6 no 0.576 0 2
1 55 ASN QD 94 no 100.0 96.3 0.363 0.377 0.014 12 6 no 0.219 0 0
1 56 GLY QA 123 yes 100.0 99.9 0.322 0.322 0.000 8 4 no 0.000 0 0
1 59 VAL QG 2 no 95.0 95.2 2.665 2.798 0.134 66 22 no 0.906 0 4
1 60 CYS QB 85 no 90.0 5.8 0.000 0.000 0.000 13 9 no 0.054 0 0
1 61 ILE QG 132 no 95.0 12.7 0.004 0.028 0.025 5 3 no 0.502 0 1
1 63 ASP QB 89 no 55.0 51.1 0.127 0.248 0.122 12 3 yes 1.236 2 5
1 64 GLY QA 109 no 100.0 100.0 0.184 0.184 0.000 10 6 no 0.000 0 0
1 65 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 65 PRO QD 37 no 45.0 100.0 0.008 0.008 0.000 22 12 no 0.001 0 0
1 65 PRO QG 71 no 85.0 88.4 0.028 0.031 0.004 15 9 no 0.402 0 0
1 68 LEU QB 54 no 80.0 54.9 0.004 0.008 0.004 17 5 no 0.140 0 0
1 68 LEU QD 14 no 80.0 99.4 5.516 5.548 0.033 34 17 no 0.398 0 0
1 69 ASN QB 64 no 50.0 97.9 0.024 0.025 0.001 15 7 no 0.070 0 0
1 71 GLY QA 122 no 30.0 42.1 0.030 0.071 0.041 8 3 no 0.600 0 1
1 72 LYS QB 165 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 72 LYS QG 39 no 100.0 87.4 2.547 2.915 0.368 21 11 yes 1.080 2 9
1 73 LEU QB 15 no 85.0 64.7 0.109 0.168 0.059 34 25 no 0.570 0 1
1 73 LEU QD 8 no 65.0 25.1 0.354 1.412 1.058 47 28 yes 2.348 5 12
1 74 SER QB 142 no 100.0 100.0 0.000 0.000 0.000 3 2 no 0.051 0 0
1 75 LYS QB 20 no 55.0 19.4 0.242 1.252 1.010 28 14 yes 1.672 9 11
1 75 LYS QD 164 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 75 LYS QE 163 no 40.0 14.2 0.004 0.030 0.026 1 1 no 0.496 0 0
1 75 LYS QG 97 no 50.0 18.0 0.049 0.269 0.221 12 10 yes 1.030 1 7
1 77 LEU QB 17 yes 75.0 89.8 0.333 0.371 0.038 31 13 no 0.456 0 0
1 77 LEU QD 131 yes 85.0 97.8 0.102 0.104 0.002 5 3 no 0.195 0 0
1 79 TYR QB 41 no 100.0 82.0 0.300 0.365 0.066 21 13 yes 1.125 1 1
1 80 GLU QB 101 no 15.0 92.2 0.009 0.010 0.001 11 4 no 0.125 0 0
1 81 ASP QB 46 no 100.0 47.9 0.000 0.000 0.000 19 7 no 0.014 0 0
1 82 GLN QB 86 no 15.0 99.7 0.003 0.003 0.000 13 11 no 0.013 0 0
1 82 GLN QE 128 no 20.0 99.0 0.004 0.004 0.000 7 7 no 0.029 0 0
1 82 GLN QG 84 no 25.0 94.8 0.095 0.100 0.005 13 9 no 0.224 0 0
1 83 VAL QG 146 no 15.0 100.0 0.045 0.045 0.000 2 1 no 0.000 0 0
1 84 LEU QB 16 no 100.0 100.0 0.481 0.481 0.000 33 22 no 0.000 0 0
1 84 LEU QD 3 no 100.0 100.0 5.350 5.352 0.002 64 28 no 0.236 0 0
1 85 LYS QB 139 no 10.0 18.3 0.006 0.034 0.027 4 4 no 0.502 0 1
1 85 LYS QE 100 no 70.0 24.7 0.048 0.194 0.146 11 4 yes 1.152 1 3
1 85 LYS QG 138 no 100.0 0.2 0.000 0.000 0.000 4 3 no 0.050 0 0
1 86 LEU QB 9 no 60.0 92.2 0.428 0.464 0.036 46 28 no 0.572 0 1
1 86 LEU QD 5 no 50.0 51.9 0.022 0.043 0.021 52 39 no 0.515 0 1
1 87 VAL QG 13 no 100.0 97.7 8.462 8.663 0.202 39 14 no 0.444 0 0
1 88 TYR QB 82 no 100.0 88.9 0.760 0.855 0.095 13 7 no 0.798 0 2
1 89 GLU QB 104 no 85.0 96.2 1.046 1.088 0.042 11 7 no 0.610 0 2
1 89 GLU QG 61 no 40.0 4.6 0.006 0.140 0.133 15 6 no 0.794 0 1
1 90 ASP QB 60 no 85.0 96.9 1.256 1.296 0.040 15 5 no 0.720 0 1
1 91 GLY QA 130 no 85.0 48.5 0.012 0.024 0.012 5 2 no 0.643 0 1
1 92 ASP QB 141 no 25.0 94.7 0.110 0.116 0.006 3 2 no 0.270 0 0
1 93 PRO QD 129 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.005 0 0
1 94 CYS QB 107 no 55.0 45.3 0.054 0.119 0.065 10 3 no 0.011 0 0
1 95 PRO QB 83 no 100.0 92.7 0.233 0.252 0.018 13 8 no 0.065 0 0
1 95 PRO QD 93 no 90.0 99.8 0.060 0.061 0.000 12 6 no 0.466 0 0
1 95 PRO QG 70 no 85.0 65.5 0.042 0.065 0.022 15 9 no 0.000 0 0
1 97 ASP QB 81 no 55.0 26.6 0.153 0.575 0.422 13 5 yes 1.241 1 4
1 98 LEU QB 99 no 95.0 84.3 0.076 0.090 0.014 11 4 no 0.278 0 0
1 98 LEU QD 19 no 85.0 77.6 2.659 3.425 0.766 29 7 yes 1.809 4 13
1 99 LYS QB 162 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 100 MET QB 127 no 5.0 0.3 0.000 0.001 0.001 7 2 no 0.076 0 0
1 100 MET QG 79 no 75.0 18.6 0.096 0.515 0.419 13 3 no 0.032 0 0
1 104 SER QB 80 no 55.0 34.4 0.034 0.100 0.066 13 4 no 0.600 0 4
1 105 TYR QB 51 yes 95.0 97.0 1.171 1.207 0.036 19 12 no 0.589 0 1
1 106 PHE QB 30 yes 80.0 53.8 0.120 0.223 0.103 26 18 no 0.572 0 1
1 107 SER QB 63 no 75.0 10.2 0.002 0.024 0.022 15 7 no 0.106 0 0
1 108 PHE QB 18 no 90.0 86.3 0.181 0.210 0.029 31 17 no 0.496 0 0
1 109 VAL QG 4 no 95.0 92.5 4.078 4.408 0.330 53 28 yes 1.472 1 3
1 110 CYS QB 38 no 40.0 26.8 0.020 0.074 0.054 22 13 no 0.595 0 1
1 111 LYS QE 161 no 85.0 0.1 0.000 0.002 0.002 1 1 no 0.000 0 0
1 111 LYS QG 149 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 112 SER QB 121 no 25.0 56.8 0.000 0.000 0.000 8 1 no 0.038 0 0
1 113 ASP QB 90 no 30.0 10.8 0.001 0.010 0.009 12 4 no 0.268 0 0
1 115 GLY QA 74 no 55.0 20.6 0.009 0.043 0.034 14 2 no 0.387 0 0
1 116 ASP QB 112 no 95.0 97.8 0.016 0.016 0.000 9 1 no 0.335 0 0
1 117 ASP QB 145 no 50.0 91.6 0.739 0.806 0.068 2 1 no 0.983 0 2
1 118 SER QB 120 no 100.0 100.0 0.021 0.021 0.000 8 0 no 0.482 0 0
1 119 GLN QB 95 no 95.0 99.7 0.668 0.670 0.002 12 7 no 0.120 0 0
1 119 GLN QE 110 no 65.0 96.2 0.282 0.294 0.011 10 7 no 0.463 0 0
1 119 GLN QG 154 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 120 PRO QB 69 no 70.0 80.0 0.022 0.027 0.005 15 9 no 0.304 0 0
1 120 PRO QD 160 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 120 PRO QG 72 no 70.0 82.2 0.611 0.743 0.132 15 10 no 0.759 0 4
1 121 VAL QG 124 no 90.0 85.8 0.024 0.028 0.004 8 7 no 0.106 0 0
1 122 PHE QB 27 no 80.0 46.8 0.134 0.286 0.152 26 13 no 0.798 0 4
1 123 LEU QB 103 no 95.0 93.2 0.493 0.529 0.036 11 7 no 0.276 0 0
1 123 LEU QD 23 no 90.0 91.3 2.982 3.266 0.284 28 21 yes 1.514 1 4
1 125 PHE QB 47 no 95.0 69.4 0.040 0.058 0.018 19 8 no 0.810 0 2
1 127 GLU QB 148 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 127 GLU QG 159 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 128 GLN QB 53 no 100.0 81.7 0.290 0.355 0.065 18 5 no 0.000 0 0
1 128 GLN QE 158 no 95.0 79.9 0.001 0.001 0.000 1 1 no 0.163 0 0
1 128 GLN QG 88 no 70.0 99.3 0.103 0.104 0.001 12 2 no 0.083 0 0
1 130 CYS QB 115 no 20.0 99.7 0.008 0.008 0.000 9 4 no 0.023 0 0
1 133 TYR QB 78 no 15.0 17.8 0.004 0.022 0.018 14 10 no 0.595 0 1
1 134 PHE QB 98 no 35.0 85.7 0.011 0.013 0.002 11 2 no 0.000 0 0
1 135 SER QB 28 yes 85.0 68.2 0.184 0.270 0.086 26 14 no 0.072 0 0
1 136 TRP QB 108 no 100.0 94.2 1.869 1.984 0.115 10 4 no 0.759 0 4
1 137 HIS QB 66 no 15.0 75.2 0.050 0.066 0.016 15 8 no 0.345 0 0
1 139 SER QB 125 no 60.0 65.8 0.036 0.055 0.019 7 1 no 0.375 0 0
1 140 LEU QB 153 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 140 LEU QD 32 no 75.0 70.4 0.714 1.015 0.300 24 12 yes 1.391 2 6
1 142 CYS QB 58 no 80.0 75.8 0.397 0.523 0.127 16 8 no 0.709 0 3
1 143 GLU QB 152 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 143 GLU QG 111 no 80.0 88.8 0.021 0.024 0.003 9 1 no 0.604 0 1
1 144 GLU QB 87 no 55.0 60.3 0.004 0.006 0.003 12 2 no 0.162 0 0
1 145 GLU QB 151 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 147 PRO QB 102 no 55.0 100.0 0.019 0.019 0.000 11 5 no 0.000 0 0
1 147 PRO QD 36 no 80.0 91.2 0.209 0.229 0.020 22 7 no 0.496 0 0
1 147 PRO QG 150 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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