Commit 3fd87d2c authored by Jacob Durrant's avatar Jacob Durrant
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Code documentation and restructuring, example files from manuscript, etc.

parent db3552fd
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REMARK 18 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: N2_4 and C3_5
REMARK 2 A between atoms: C4_7 and C5_8
REMARK 3 A between atoms: C5_8 and O2_9
REMARK 4 A between atoms: O2_9 and P1_10
REMARK 5 A between atoms: P1_10 and O5_13
REMARK 6 A between atoms: O5_13 and P2_14
REMARK 7 A between atoms: P2_14 and O8_17
REMARK 8 A between atoms: O8_17 and P3_18
REMARK 9 A between atoms: P3_18 and O11_21
REMARK 10 A between atoms: O11_21 and C6_22
REMARK 11 A between atoms: C6_22 and C7_23
REMARK 12 A between atoms: C8_25 and N3_26
REMARK 13 A between atoms: C11_29 and N4_30
REMARK 14 A between atoms: C13_34 and O14_35
REMARK 15 A between atoms: C14_36 and O15_37
REMARK 16 A between atoms: C15_38 and O16_39
REMARK 17 A between atoms: C16_40 and O17_41
REMARK 18 A between atoms: C18_44 and N7_45
ROOT
HETATM 1 P1 UNL 1 -2.014 -3.033 0.548 1.00 0.00 0.417 P
HETATM 2 O3 UNL 1 -1.859 -3.980 1.717 1.00 0.00 -0.624 OA
HETATM 3 O4 UNL 1 -0.776 -1.875 0.597 1.00 0.00 -0.624 OA
ENDROOT
BRANCH 1 4
HETATM 4 O2 UNL 1 -3.524 -2.253 0.682 1.00 0.00 -0.287 OA
BRANCH 4 5
HETATM 5 C5 UNL 1 -3.557 -1.202 -0.255 1.00 0.00 0.216 C
BRANCH 5 6
HETATM 6 C4 UNL 1 -4.914 -0.495 -0.184 1.00 0.00 0.180 C
HETATM 7 O1 UNL 1 -5.149 -0.028 1.131 1.00 0.00 -0.353 OA
HETATM 8 C3 UNL 1 -5.312 1.375 1.083 1.00 0.00 0.262 C
HETATM 9 C16 UNL 1 -5.692 1.747 -0.353 1.00 0.00 0.198 C
HETATM 10 C15 UNL 1 -4.991 0.681 -1.162 1.00 0.00 0.182 C
BRANCH 8 11
HETATM 11 N2 UNL 1 -4.072 2.043 1.521 1.00 0.00 -0.295 N
HETATM 12 C2 UNL 1 -3.761 3.366 1.418 1.00 0.00 0.190 A
HETATM 13 N1 UNL 1 -2.597 3.675 2.043 1.00 0.00 -0.340 N
HETATM 14 C1 UNL 1 -1.977 4.992 2.143 1.00 0.00 0.157 C
HETATM 15 C20 UNL 1 -2.183 2.515 2.586 1.00 0.00 0.151 A
HETATM 16 C17 UNL 1 -3.081 1.543 2.287 1.00 0.00 0.184 A
HETATM 17 C19 UNL 1 -1.088 2.226 3.395 1.00 0.00 0.290 A
HETATM 18 N6 UNL 1 -2.973 0.286 2.782 1.00 0.00 -0.044 NA
HETATM 19 C18 UNL 1 -1.902 -0.013 3.578 1.00 0.00 0.703 A
HETATM 20 N8 UNL 1 -0.964 0.950 3.870 1.00 0.00 -0.153 N
HETATM 21 H30 UNL 1 -0.147 0.707 4.474 1.00 0.00 0.187 HD
HETATM 22 O18 UNL 1 -0.236 3.107 3.689 1.00 0.00 -0.265 OA
BRANCH 19 23
HETATM 23 N7 UNL 1 -1.757 -1.335 4.095 1.00 0.00 -0.233 N
HETATM 24 H28 UNL 1 -2.464 -2.069 3.867 1.00 0.00 0.174 HD
HETATM 25 H29 UNL 1 -0.920 -1.599 4.663 1.00 0.00 0.174 HD
ENDBRANCH 19 23
ENDBRANCH 8 11
BRANCH 9 26
HETATM 26 O17 UNL 1 -7.092 1.713 -0.530 1.00 0.00 -0.388 OA
HETATM 27 H27 UNL 1 -7.419 0.812 -0.266 1.00 0.00 0.210 HD
ENDBRANCH 9 26
BRANCH 10 28
HETATM 28 O16 UNL 1 -5.708 0.331 -2.320 1.00 0.00 -0.390 OA
HETATM 29 H25 UNL 1 -5.592 1.084 -2.957 1.00 0.00 0.210 HD
ENDBRANCH 10 28
ENDBRANCH 5 6
ENDBRANCH 4 5
ENDBRANCH 1 4
BRANCH 1 30
HETATM 30 O5 UNL 1 -1.974 -3.909 -0.913 1.00 0.00 -0.180 OA
BRANCH 30 31
HETATM 31 P2 UNL 1 -0.402 -4.539 -1.096 1.00 0.00 0.427 P
HETATM 32 O6 UNL 1 -0.111 -5.518 0.022 1.00 0.00 -0.624 OA
HETATM 33 O7 UNL 1 -0.336 -5.375 -2.565 1.00 0.00 -0.624 OA
BRANCH 31 34
HETATM 34 O8 UNL 1 0.706 -3.242 -1.179 1.00 0.00 -0.180 OA
BRANCH 34 35
HETATM 35 P3 UNL 1 2.113 -3.633 -0.306 1.00 0.00 0.417 P
HETATM 36 O9 UNL 1 2.818 -4.801 -0.959 1.00 0.00 -0.624 OA
HETATM 37 O10 UNL 1 1.734 -4.009 1.303 1.00 0.00 -0.624 OA
BRANCH 35 38
HETATM 38 O11 UNL 1 3.113 -2.255 -0.349 1.00 0.00 -0.287 OA
BRANCH 38 39
HETATM 39 C6 UNL 1 4.255 -2.477 0.446 1.00 0.00 0.216 C
BRANCH 39 40
HETATM 40 C7 UNL 1 4.997 -1.149 0.647 1.00 0.00 0.180 C
HETATM 41 O12 UNL 1 5.411 -0.644 -0.609 1.00 0.00 -0.353 OA
HETATM 42 C8 UNL 1 4.955 0.686 -0.704 1.00 0.00 0.264 C
HETATM 43 C13 UNL 1 3.765 0.844 0.228 1.00 0.00 0.198 C
HETATM 44 C14 UNL 1 4.118 -0.102 1.353 1.00 0.00 0.182 C
BRANCH 42 45
HETATM 45 N3 UNL 1 4.588 1.018 -2.097 1.00 0.00 -0.278 N
HETATM 46 C9 UNL 1 3.880 0.116 -2.845 1.00 0.00 0.102 A
HETATM 47 C10 UNL 1 3.518 0.407 -4.158 1.00 0.00 0.067 A
HETATM 48 C11 UNL 1 3.885 1.639 -4.694 1.00 0.00 0.128 A
HETATM 49 N5 UNL 1 4.577 2.522 -3.929 1.00 0.00 -0.177 NA
HETATM 50 C12 UNL 1 4.927 2.230 -2.648 1.00 0.00 0.352 A
HETATM 51 O13 UNL 1 5.557 3.093 -1.977 1.00 0.00 -0.244 OA
BRANCH 48 52
HETATM 52 N4 UNL 1 3.536 1.979 -6.035 1.00 0.00 -0.384 N
HETATM 53 H18 UNL 1 3.809 2.905 -6.433 1.00 0.00 0.157 HD
HETATM 54 H19 UNL 1 3.018 1.305 -6.644 1.00 0.00 0.157 HD
ENDBRANCH 48 52
ENDBRANCH 42 45
BRANCH 43 55
HETATM 55 O14 UNL 1 3.639 2.175 0.658 1.00 0.00 -0.388 OA
HETATM 56 H21 UNL 1 2.767 2.235 1.130 1.00 0.00 0.210 HD
ENDBRANCH 43 55
BRANCH 44 57
HETATM 57 O15 UNL 1 4.871 0.549 2.346 1.00 0.00 -0.390 OA
HETATM 58 H23 UNL 1 4.221 0.982 2.962 1.00 0.00 0.210 HD
ENDBRANCH 44 57
ENDBRANCH 39 40
ENDBRANCH 38 39
ENDBRANCH 35 38
ENDBRANCH 34 35
ENDBRANCH 31 34
ENDBRANCH 30 31
ENDBRANCH 1 30
TORSDOF 18
REMARK 18 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: N2_4 and C3_5
REMARK 2 A between atoms: C4_7 and C5_8
REMARK 3 A between atoms: C5_8 and O2_9
REMARK 4 A between atoms: O2_9 and P1_10
REMARK 5 A between atoms: P1_10 and O5_13
REMARK 6 A between atoms: O5_13 and P2_14
REMARK 7 A between atoms: P2_14 and O8_17
REMARK 8 A between atoms: O8_17 and P3_18
REMARK 9 A between atoms: P3_18 and O11_21
REMARK 10 A between atoms: O11_21 and C6_22
REMARK 11 A between atoms: C6_22 and C7_23
REMARK 12 A between atoms: C8_25 and N3_26
REMARK 13 A between atoms: C12_33 and N6_34
REMARK 14 A between atoms: C14_37 and O14_38
REMARK 15 A between atoms: C15_39 and O15_40
REMARK 16 A between atoms: C16_41 and O16_42
REMARK 17 A between atoms: C17_43 and O17_44
REMARK 18 A between atoms: C19_47 and N9_48
ROOT
HETATM 1 P2 UNL 1 1.366 -3.637 -2.110 1.00 0.00 0.427 P
HETATM 2 O6 UNL 1 1.602 -5.062 -1.659 1.00 0.00 -0.624 OA
HETATM 3 O7 UNL 1 2.820 -3.006 -2.706 1.00 0.00 -0.624 OA
ENDROOT
BRANCH 1 4
HETATM 4 O5 UNL 1 0.841 -2.678 -0.800 1.00 0.00 -0.180 OA
BRANCH 4 5
HETATM 5 P1 UNL 1 1.832 -3.026 0.544 1.00 0.00 0.417 P
HETATM 6 O3 UNL 1 3.297 -3.022 0.160 1.00 0.00 -0.624 OA
HETATM 7 O4 UNL 1 1.433 -4.554 1.155 1.00 0.00 -0.624 OA
BRANCH 5 8
HETATM 8 O2 UNL 1 1.531 -1.872 1.763 1.00 0.00 -0.287 OA
BRANCH 8 9
HETATM 9 C5 UNL 1 2.288 -0.713 1.495 1.00 0.00 0.216 C
BRANCH 9 10
HETATM 10 C4 UNL 1 1.888 0.410 2.460 1.00 0.00 0.180 C
HETATM 11 O1 UNL 1 0.518 0.692 2.335 1.00 0.00 -0.353 OA
HETATM 12 C3 UNL 1 0.081 1.201 3.577 1.00 0.00 0.262 C
HETATM 13 C17 UNL 1 1.143 0.917 4.652 1.00 0.00 0.198 C
HETATM 14 C16 UNL 1 2.160 0.067 3.917 1.00 0.00 0.182 C
BRANCH 12 15
HETATM 15 N2 UNL 1 -1.201 0.587 3.927 1.00 0.00 -0.295 N
HETATM 16 C2 UNL 1 -2.375 1.225 4.167 1.00 0.00 0.190 A
HETATM 17 N1 UNL 1 -3.391 0.357 4.414 1.00 0.00 -0.340 N
HETATM 18 C1 UNL 1 -4.779 0.691 4.720 1.00 0.00 0.157 C
HETATM 19 C21 UNL 1 -2.825 -0.863 4.318 1.00 0.00 0.151 A
HETATM 20 C18 UNL 1 -1.509 -0.718 4.027 1.00 0.00 0.184 A
HETATM 21 C20 UNL 1 -3.367 -2.136 4.459 1.00 0.00 0.290 A
HETATM 22 N8 UNL 1 -0.677 -1.776 3.878 1.00 0.00 -0.044 NA
HETATM 23 C19 UNL 1 -1.194 -3.034 4.027 1.00 0.00 0.703 A
HETATM 24 N10 UNL 1 -2.529 -3.206 4.308 1.00 0.00 -0.153 N
HETATM 25 H30 UNL 1 -2.909 -4.172 4.416 1.00 0.00 0.187 HD
HETATM 26 O18 UNL 1 -4.588 -2.309 4.720 1.00 0.00 -0.265 OA
BRANCH 23 27
HETATM 27 N9 UNL 1 -0.335 -4.167 3.898 1.00 0.00 -0.233 N
HETATM 28 H28 UNL 1 0.693 -4.037 3.762 1.00 0.00 0.174 HD
HETATM 29 H29 UNL 1 -0.718 -5.136 3.955 1.00 0.00 0.174 HD
ENDBRANCH 23 27
ENDBRANCH 12 15
BRANCH 13 30
HETATM 30 O17 UNL 1 1.726 2.117 5.090 1.00 0.00 -0.388 OA
HETATM 31 H27 UNL 1 1.079 2.540 5.713 1.00 0.00 0.210 HD
ENDBRANCH 13 30
BRANCH 14 32
HETATM 32 O16 UNL 1 3.485 0.382 4.266 1.00 0.00 -0.390 OA
HETATM 33 H25 UNL 1 3.627 0.024 5.178 1.00 0.00 0.210 HD
ENDBRANCH 14 32
ENDBRANCH 9 10
ENDBRANCH 8 9
ENDBRANCH 5 8
ENDBRANCH 4 5
ENDBRANCH 1 4
BRANCH 1 34
HETATM 34 O8 UNL 1 0.226 -3.690 -3.380 1.00 0.00 -0.180 OA
BRANCH 34 35
HETATM 35 P3 UNL 1 -0.740 -2.287 -3.321 1.00 0.00 0.417 P
HETATM 36 O9 UNL 1 -1.551 -2.275 -2.044 1.00 0.00 -0.624 OA
HETATM 37 O10 UNL 1 -1.828 -2.311 -4.616 1.00 0.00 -0.624 OA
BRANCH 35 38
HETATM 38 O11 UNL 1 0.201 -0.870 -3.401 1.00 0.00 -0.287 OA
BRANCH 38 39
HETATM 39 C6 UNL 1 0.929 -0.875 -4.607 1.00 0.00 0.216 C
BRANCH 39 40
HETATM 40 C7 UNL 1 1.589 0.490 -4.825 1.00 0.00 0.180 C
HETATM 41 O12 UNL 1 0.599 1.480 -4.970 1.00 0.00 -0.353 OA
HETATM 42 C8 UNL 1 1.158 2.701 -4.532 1.00 0.00 0.262 C
HETATM 43 C14 UNL 1 2.445 2.418 -3.740 1.00 0.00 0.198 C
HETATM 44 C15 UNL 1 2.505 0.904 -3.677 1.00 0.00 0.182 C
BRANCH 42 45
HETATM 45 N3 UNL 1 0.175 3.418 -3.718 1.00 0.00 -0.293 N
HETATM 46 C9 UNL 1 -0.374 4.636 -3.977 1.00 0.00 0.214 A
HETATM 47 N4 UNL 1 -1.333 4.996 -3.081 1.00 0.00 -0.234 NA
HETATM 48 C10 UNL 1 -1.362 3.946 -2.238 1.00 0.00 0.173 A
HETATM 49 C11 UNL 1 -2.173 3.723 -1.138 1.00 0.00 0.292 A
HETATM 50 C13 UNL 1 -0.470 3.006 -2.618 1.00 0.00 0.186 A
HETATM 51 O13 UNL 1 -3.021 4.578 -0.771 1.00 0.00 -0.265 OA
HETATM 52 N5 UNL 1 -2.032 2.538 -0.466 1.00 0.00 -0.152 N
HETATM 53 C12 UNL 1 -1.118 1.596 -0.875 1.00 0.00 0.703 A
HETATM 54 H17 UNL 1 -2.636 2.345 0.365 1.00 0.00 0.187 HD
HETATM 55 N7 UNL 1 -0.326 1.830 -1.964 1.00 0.00 -0.044 NA
BRANCH 53 56
HETATM 56 N6 UNL 1 -0.993 0.363 -0.170 1.00 0.00 -0.233 N
HETATM 57 H18 UNL 1 -0.247 -0.317 -0.428 1.00 0.00 0.174 HD
HETATM 58 H19 UNL 1 -1.626 0.138 0.629 1.00 0.00 0.174 HD
ENDBRANCH 53 56
ENDBRANCH 42 45
BRANCH 43 59
HETATM 59 O14 UNL 1 3.572 2.976 -4.376 1.00 0.00 -0.388 OA
HETATM 60 H21 UNL 1 3.624 2.602 -5.296 1.00 0.00 0.210 HD
ENDBRANCH 43 59
BRANCH 44 61
HETATM 61 O15 UNL 1 3.811 0.421 -3.862 1.00 0.00 -0.390 OA
HETATM 62 H23 UNL 1 3.843 -0.479 -3.450 1.00 0.00 0.210 HD
ENDBRANCH 44 61
ENDBRANCH 39 40
ENDBRANCH 38 39
ENDBRANCH 35 38
ENDBRANCH 34 35
ENDBRANCH 1 34
TORSDOF 18
center_x:
center_y:
center_z:
size_x: 12
size_y: 20
size_z: 14
exhaustiveness: 8
This diff is collapsed.
REMARK 4 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK I between atoms: N2_14 and C12_15
REMARK 1 A between atoms: C12_15 and C13_17
REMARK I between atoms: N3_20 and C16_21
REMARK 2 A between atoms: C16_21 and C17_23
REMARK 3 A between atoms: C19_25 and C20_26
REMARK 4 A between atoms: C20_26 and C21_27
ROOT
HETATM 1 C13 UNL 1 -2.176 -1.386 -0.981 1.00 0.00 0.089 C
HETATM 2 C14 UNL 1 -0.826 -1.876 -0.409 1.00 0.00 0.042 C
HETATM 3 C15 UNL 1 -0.268 -0.940 0.679 1.00 0.00 0.246 C
HETATM 4 N3 UNL 1 -1.267 -0.707 1.747 1.00 0.00 -0.004 N
HETATM 5 C16 UNL 1 -0.679 0.095 2.810 1.00 0.00 0.352 C
HETATM 6 O3 UNL 1 -0.946 1.330 2.878 1.00 0.00 -0.260 OA
HETATM 7 C32 UNL 1 -2.471 -0.062 1.175 1.00 0.00 0.246 C
HETATM 8 C33 UNL 1 -3.144 -0.980 0.145 1.00 0.00 0.042 C
HETATM 9 H18 UNL 1 -1.578 -1.619 2.154 1.00 0.00 0.290 HD
ENDROOT
BRANCH 5 10
HETATM 10 C17 UNL 1 0.251 -0.499 3.827 1.00 0.00 0.079 A
HETATM 11 C18 UNL 1 0.589 -1.869 3.795 1.00 0.00 0.027 A
HETATM 12 C19 UNL 1 1.522 -2.411 4.693 1.00 0.00 -0.051 A
HETATM 13 C29 UNL 1 2.069 -1.594 5.689 1.00 0.00 0.010 A
HETATM 14 C30 UNL 1 1.721 -0.247 5.759 1.00 0.00 0.044 A
HETATM 15 C31 UNL 1 0.830 0.305 4.835 1.00 0.00 0.132 A
HETATM 16 F1 UNL 1 0.543 1.628 4.935 1.00 0.00 -0.205 F
BRANCH 12 17
HETATM 17 C20 UNL 1 1.913 -3.866 4.595 1.00 0.00 0.100 C
BRANCH 17 18
HETATM 18 C21 UNL 1 2.358 -4.224 3.195 1.00 0.00 0.070 A
HETATM 19 N4 UNL 1 1.528 -4.995 2.443 1.00 0.00 -0.175 NA
HETATM 20 N5 UNL 1 1.811 -5.336 1.186 1.00 0.00 -0.243 N
HETATM 21 C22 UNL 1 2.954 -4.924 0.578 1.00 0.00 0.272 A
HETATM 22 H22 UNL 1 1.131 -5.930 0.661 1.00 0.00 0.192 HD
HETATM 23 O4 UNL 1 3.181 -5.265 -0.615 1.00 0.00 -0.266 OA
HETATM 24 C23 UNL 1 3.866 -4.125 1.287 1.00 0.00 0.046 A
HETATM 25 C24 UNL 1 5.063 -3.679 0.693 1.00 0.00 0.018 A
HETATM 26 C28 UNL 1 3.569 -3.766 2.625 1.00 0.00 0.006 A
HETATM 27 C25 UNL 1 5.956 -2.888 1.417 1.00 0.00 0.001 A
HETATM 28 C26 UNL 1 5.671 -2.537 2.736 1.00 0.00 0.001 A
HETATM 29 C27 UNL 1 4.490 -2.972 3.340 1.00 0.00 0.014 A
ENDBRANCH 17 18
ENDBRANCH 12 17
ENDBRANCH 5 10
BRANCH 1 30
HETATM 30 C12 UNL 1 -2.022 -0.276 -2.010 1.00 0.00 0.321 C
HETATM 31 N2 UNL 1 -2.991 -0.145 -3.091 1.00 0.00 0.001 N
HETATM 32 C3 UNL 1 -3.441 1.252 -3.347 1.00 0.00 0.249 C
HETATM 33 C11 UNL 1 -2.479 -0.763 -4.332 1.00 0.00 0.250 C
HETATM 34 H12 UNL 1 -3.845 -0.690 -2.822 1.00 0.00 0.291 HD
HETATM 35 C2 UNL 1 -3.964 1.951 -2.068 1.00 0.00 0.161 C
HETATM 36 C4 UNL 1 -2.381 2.091 -4.048 1.00 0.00 -0.003 A
HETATM 37 N1 UNL 1 -4.356 3.324 -2.369 1.00 0.00 -0.355 N
HETATM 38 C1 UNL 1 -3.529 4.139 -3.204 1.00 0.00 0.252 C
HETATM 39 H1 UNL 1 -5.204 3.732 -1.917 1.00 0.00 0.162 HD
HETATM 40 O1 UNL 1 -3.731 5.381 -3.265 1.00 0.00 -0.268 OA
HETATM 41 C9 UNL 1 -2.458 3.502 -4.001 1.00 0.00 0.041 A
HETATM 42 C8 UNL 1 -1.524 4.275 -4.706 1.00 0.00 0.017 A
HETATM 43 C7 UNL 1 -0.525 3.656 -5.459 1.00 0.00 0.002 A
HETATM 44 C6 UNL 1 -0.454 2.263 -5.524 1.00 0.00 0.008 A
HETATM 45 C5 UNL 1 -1.387 1.471 -4.838 1.00 0.00 -0.047 A
HETATM 46 C10 UNL 1 -1.251 -0.029 -4.898 1.00 0.00 0.067 C
HETATM 47 O2 UNL 1 -1.085 0.508 -1.923 1.00 0.00 -0.265 OA
ENDBRANCH 1 30
TORSDOF 4
center_x:
center_y:
center_z:
size_x: 15
size_y: 20
size_z: 14
exhaustiveness: 8
This diff is collapsed.
REMARK 3 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK I between atoms: N1_1 and C1_2
REMARK 1 A between atoms: C1_2 and C2_4
REMARK 2 A between atoms: N2_10 and C8_11
REMARK 3 A between atoms: C11_14 and C12_15
ROOT
HETATM 1 C2 UNL 1 -2.842 -3.221 3.936 1.00 0.00 0.063 A
HETATM 2 C3 UNL 1 -3.332 -4.526 4.196 1.00 0.00 0.019 A
HETATM 3 C4 UNL 1 -3.152 -5.568 3.258 1.00 0.00 0.002 A
HETATM 4 C5 UNL 1 -2.478 -5.333 2.048 1.00 0.00 0.015 A
HETATM 5 C6 UNL 1 -1.997 -4.049 1.821 1.00 0.00 0.013 A
HETATM 6 C7 UNL 1 -1.319 -3.502 0.758 1.00 0.00 0.132 A
HETATM 7 N2 UNL 1 -1.104 -2.193 1.047 1.00 0.00 -0.244 N
HETATM 8 N4 UNL 1 -1.622 -1.901 2.238 1.00 0.00 -0.166 NA
HETATM 9 C19 UNL 1 -2.166 -3.033 2.721 1.00 0.00 0.104 A
ENDROOT
BRANCH 7 10
HETATM 10 C8 UNL 1 -0.438 -1.220 0.215 1.00 0.00 0.058 A
HETATM 11 C9 UNL 1 0.320 -1.609 -0.904 1.00 0.00 0.032 A
HETATM 12 C10 UNL 1 0.960 -0.652 -1.696 1.00 0.00 0.010 A
HETATM 13 C11 UNL 1 0.871 0.719 -1.390 1.00 0.00 -0.052 A
HETATM 14 C17 UNL 1 0.110 1.104 -0.272 1.00 0.00 0.010 A
HETATM 15 C18 UNL 1 -0.530 0.148 0.521 1.00 0.00 0.032 A
BRANCH 13 16
HETATM 16 C12 UNL 1 1.574 1.731 -2.291 1.00 0.00 0.044 C
HETATM 17 C13 UNL 1 2.581 2.644 -1.551 1.00 0.00 0.013 C
HETATM 18 C14 UNL 1 1.980 3.956 -1.032 1.00 0.00 0.028 C
HETATM 19 C15 UNL 1 1.092 4.620 -2.086 1.00 0.00 0.232 C
HETATM 20 N3 UNL 1 0.034 3.708 -2.537 1.00 0.00 -0.074 N
HETATM 21 C16 UNL 1 0.594 2.517 -3.194 1.00 0.00 0.241 C
HETATM 22 H16 UNL 1 -0.581 3.434 -1.738 1.00 0.00 0.277 HD
HETATM 23 H17 UNL 1 -0.562 4.215 -3.232 1.00 0.00 0.277 HD
ENDBRANCH 13 16
ENDBRANCH 7 10
BRANCH 1 24
HETATM 24 C1 UNL 1 -3.015 -2.114 4.908 1.00 0.00 0.251 C
HETATM 25 N1 UNL 1 -4.060 -2.137 5.884 1.00 0.00 -0.366 N
HETATM 26 H1 UNL 1 -4.817 -2.854 5.863 1.00 0.00 0.159 HD
HETATM 27 H2 UNL 1 -4.126 -1.373 6.593 1.00 0.00 0.159 HD
HETATM 28 O1 UNL 1 -2.236 -1.124 4.875 1.00 0.00 -0.268 OA
ENDBRANCH 1 24
TORSDOF 3
center_x:
center_y:
center_z:
size_x: 16
size_y: 20
size_z: 14
exhaustiveness: 8
This diff is collapsed.
REMARK 3 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: N1_2 and C2_3
REMARK 2 A between atoms: C2_3 and C3_4
REMARK 3 A between atoms: C6_7 and C7_8
ROOT
HETATM 1 C7 UNL 1 -0.670 -0.877 0.143 1.00 0.00 0.050 A
HETATM 2 N2 UNL 1 -0.586 -2.052 0.807 1.00 0.00 -0.354 N
HETATM 3 C8 UNL 1 -1.479 -1.981 1.807 1.00 0.00 0.047 A
HETATM 4 C9 UNL 1 -1.728 -2.963 2.761 1.00 0.00 0.072 A
HETATM 5 C10 UNL 1 -2.694 -2.697 3.741 1.00 0.00 0.119 A
HETATM 6 F1 UNL 1 -2.965 -3.629 4.688 1.00 0.00 -0.206 F
HETATM 7 C11 UNL 1 -3.377 -1.465 3.754 1.00 0.00 0.060 A
HETATM 8 C12 UNL 1 -3.119 -0.471 2.778 1.00 0.00 0.048 A
HETATM 9 C13 UNL 1 -2.149 -0.777 1.803 1.00 0.00 0.015 A
HETATM 10 C14 UNL 1 -1.651 -0.062 0.721 1.00 0.00 -0.015 A
HETATM 11 C15 UNL 1 -2.126 1.270 0.219 1.00 0.00 0.061 C
HETATM 12 C16 UNL 1 -3.633 1.419 0.390 1.00 0.00 0.127 C
HETATM 13 N3 UNL 1 -3.957 1.747 1.772 1.00 0.00 -0.357 N
HETATM 14 C17 UNL 1 -3.814 0.842 2.877 1.00 0.00 0.252 C
HETATM 15 O1 UNL 1 -4.309 1.181 3.986 1.00 0.00 -0.268 OA
HETATM 16 H10 UNL 1 0.059 -2.848 0.601 1.00 0.00 0.166 HD
HETATM 17 H17 UNL 1 -4.400 2.675 1.957 1.00 0.00 0.162 HD
ENDROOT
BRANCH 1 18
HETATM 18 C6 UNL 1 0.178 -0.554 -1.025 1.00 0.00 -0.009 A
HETATM 19 C5 UNL 1 0.438 -1.536 -1.993 1.00 0.00 0.014 A
HETATM 20 C4 UNL 1 1.253 -1.249 -3.092 1.00 0.00 0.010 A
HETATM 21 C3 UNL 1 1.833 0.022 -3.232 1.00 0.00 -0.033 A
HETATM 22 C19 UNL 1 1.581 1.001 -2.259 1.00 0.00 0.010 A
HETATM 23 C18 UNL 1 0.767 0.713 -1.160 1.00 0.00 0.014 A
BRANCH 21 24
HETATM 24 C2 UNL 1 2.713 0.331 -4.421 1.00 0.00 0.270 C
BRANCH 24 25
HETATM 25 N1 UNL 1 3.980 -0.419 -4.381 1.00 0.00 -0.075 N
HETATM 26 C1 UNL 1 4.861 0.047 -3.304 1.00 0.00 0.267 C
HETATM 27 H4 UNL 1 4.476 -0.279 -5.293 1.00 0.00 0.277 HD
HETATM 28 H5 UNL 1 3.798 -1.443 -4.264 1.00 0.00 0.277 HD
ENDBRANCH 24 25
ENDBRANCH 21 24
ENDBRANCH 1 18
TORSDOF 3
REMARK 0 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
ROOT
HETATM 1 C1 UNL 1 2.022 -1.231 1.965 1.00 0.00 0.053 C
HETATM 2 C2 UNL 1 1.780 -0.469 0.646 1.00 0.00 0.167 C
HETATM 3 C3 UNL 1 2.761 -0.928 -0.440 1.00 0.00 0.047 C
HETATM 4 C4 UNL 1 2.921 0.277 -1.350 1.00 0.00 0.030 C
HETATM 5 C5 UNL 1 2.446 1.478 -0.536 1.00 0.00 0.236 C
HETATM 6 N1 UNL 1 2.046 0.988 0.799 1.00 0.00 -0.052 N
HETATM 7 C6 UNL 1 0.935 1.786 1.384 1.00 0.00 0.298 C
HETATM 8 C7 UNL 1 -0.403 1.525 0.728 1.00 0.00 0.093 A
HETATM 9 N2 UNL 1 -1.329 2.513 0.746 1.00 0.00 -0.174 NA
HETATM 10 N3 UNL 1 -2.591 2.556 0.311 1.00 0.00 -0.242 N
HETATM 11 C8 UNL 1 -3.388 1.587 -0.241 1.00 0.00 0.272 A
HETATM 12 O1 UNL 1 -4.568 1.934 -0.532 1.00 0.00 -0.266 OA
HETATM 13 C9 UNL 1 -3.026 0.247 -0.510 1.00 0.00 0.050 A
HETATM 14 C10 UNL 1 -3.985 -0.655 -1.058 1.00 0.00 0.060 A
HETATM 15 C11 UNL 1 -3.658 -1.996 -1.349 1.00 0.00 0.119 A
HETATM 16 F1 UNL 1 -4.600 -2.823 -1.868 1.00 0.00 -0.206 F
HETATM 17 C12 UNL 1 -2.367 -2.480 -1.106 1.00 0.00 0.072 A
HETATM 18 C13 UNL 1 -1.436 -1.597 -0.576 1.00 0.00 0.047 A
HETATM 19 N4 UNL 1 -0.153 -1.870 -0.275 1.00 0.00 -0.356 N
HETATM 20 C14 UNL 1 0.351 -0.709 0.196 1.00 0.00 0.059 A
HETATM 21 C15 UNL 1 -0.619 0.271 0.218 1.00 0.00 0.031 A
HETATM 22 C16 UNL 1 -1.756 -0.284 -0.290 1.00 0.00 0.021 A
HETATM 23 H10 UNL 1 2.877 1.115 1.427 1.00 0.00 0.281 HD
HETATM 24 H13 UNL 1 -3.053 3.485 0.441 1.00 0.00 0.192 HD
HETATM 25 H16 UNL 1 0.341 -2.783 -0.387 1.00 0.00 0.166 HD
ENDROOT
TORSDOF 0
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