USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 356 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ 150:sc= 0.0534 (180deg=0) USER MOD Single : A 2 GLN : amide:sc=-0.00519 X(o=-0.0052,f=-0.15) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc=-0.00503 X(o=-0.005,f=0) USER MOD Single : A 9 ASN : amide:sc= -1.21! K(o=-1.2!,f=-2.3) USER MOD Single : A 12 MET CE :methyl 176:sc= 0 (180deg=-0.00935) USER MOD Single : A 13 LYS NZ :NH3+ 157:sc= -0.115 (180deg=-0.673) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.877 K(o=-0.88,f=-1.4!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 29 MET CE :methyl 130:sc= -0.0508 (180deg=-0.1) USER MOD Single : A 30 HIS : no HD1:sc= -10.5! C(o=-10!,f=-17!) USER MOD Single : A 33 GLN : amide:sc= -8.9! C(o=-8.9!,f=-1.4!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 30.676 -3.418 25.042 1.00 0.00 N ATOM 2 CA ARG A 1 31.383 -4.317 24.147 1.00 0.00 C ATOM 3 C ARG A 1 30.554 -4.575 22.887 1.00 0.00 C ATOM 4 O ARG A 1 29.326 -4.511 22.925 1.00 0.00 O ATOM 5 CB ARG A 1 31.685 -5.651 24.832 1.00 0.00 C ATOM 6 CG ARG A 1 33.194 -5.888 24.932 1.00 0.00 C ATOM 7 CD ARG A 1 33.559 -6.545 26.265 1.00 0.00 C ATOM 8 NE ARG A 1 35.029 -6.559 26.437 1.00 0.00 N ATOM 9 CZ ARG A 1 35.681 -7.361 27.305 1.00 0.00 C ATOM 10 NH1 ARG A 1 35.000 -8.223 28.087 1.00 0.00 N ATOM 11 NH2 ARG A 1 36.998 -7.289 27.375 1.00 0.00 N ATOM 0 H1 ARG A 1 30.939 -3.630 26.026 1.00 0.00 H new ATOM 0 H2 ARG A 1 30.931 -2.435 24.819 1.00 0.00 H new ATOM 0 H3 ARG A 1 29.651 -3.545 24.923 1.00 0.00 H new ATOM 0 HA ARG A 1 32.324 -3.840 23.875 1.00 0.00 H new ATOM 0 HB2 ARG A 1 31.245 -5.659 25.829 1.00 0.00 H new ATOM 0 HB3 ARG A 1 31.222 -6.464 24.273 1.00 0.00 H new ATOM 0 HG2 ARG A 1 33.521 -6.522 24.108 1.00 0.00 H new ATOM 0 HG3 ARG A 1 33.722 -4.940 24.833 1.00 0.00 H new ATOM 0 HD2 ARG A 1 33.094 -6.001 27.087 1.00 0.00 H new ATOM 0 HD3 ARG A 1 33.171 -7.563 26.296 1.00 0.00 H new ATOM 0 HE ARG A 1 35.584 -5.923 25.864 1.00 0.00 H new ATOM 0 HH11 ARG A 1 33.983 -8.273 28.026 1.00 0.00 H new ATOM 0 HH12 ARG A 1 35.502 -8.825 28.740 1.00 0.00 H new ATOM 0 HH21 ARG A 1 37.505 -6.635 26.779 1.00 0.00 H new ATOM 0 HH22 ARG A 1 37.508 -7.887 28.025 1.00 0.00 H new ATOM 24 N GLN A 2 31.258 -4.861 21.802 1.00 0.00 N ATOM 25 CA GLN A 2 30.601 -5.128 20.534 1.00 0.00 C ATOM 26 C GLN A 2 30.207 -3.816 19.854 1.00 0.00 C ATOM 27 O GLN A 2 29.028 -3.574 19.598 1.00 0.00 O ATOM 28 CB GLN A 2 29.384 -6.034 20.727 1.00 0.00 C ATOM 29 CG GLN A 2 29.626 -7.047 21.846 1.00 0.00 C ATOM 30 CD GLN A 2 29.086 -8.427 21.464 1.00 0.00 C ATOM 31 OE1 GLN A 2 29.409 -8.984 20.429 1.00 0.00 O ATOM 32 NE2 GLN A 2 28.246 -8.945 22.356 1.00 0.00 N ATOM 0 H GLN A 2 32.276 -4.914 21.775 1.00 0.00 H new ATOM 0 HA GLN A 2 31.303 -5.653 19.886 1.00 0.00 H new ATOM 0 HB2 GLN A 2 28.509 -5.428 20.963 1.00 0.00 H new ATOM 0 HB3 GLN A 2 29.166 -6.559 19.797 1.00 0.00 H new ATOM 0 HG2 GLN A 2 30.694 -7.115 22.054 1.00 0.00 H new ATOM 0 HG3 GLN A 2 29.144 -6.705 22.762 1.00 0.00 H new ATOM 0 HE21 GLN A 2 28.018 -8.425 23.203 1.00 0.00 H new ATOM 0 HE22 GLN A 2 27.830 -9.862 22.193 1.00 0.00 H new ATOM 41 N ILE A 3 31.216 -3.002 19.579 1.00 0.00 N ATOM 42 CA ILE A 3 30.988 -1.721 18.933 1.00 0.00 C ATOM 43 C ILE A 3 30.995 -1.911 17.415 1.00 0.00 C ATOM 44 O ILE A 3 31.350 -0.996 16.672 1.00 0.00 O ATOM 45 CB ILE A 3 32.000 -0.685 19.427 1.00 0.00 C ATOM 46 CG1 ILE A 3 32.426 -0.978 20.868 1.00 0.00 C ATOM 47 CG2 ILE A 3 31.454 0.735 19.269 1.00 0.00 C ATOM 48 CD1 ILE A 3 31.259 -1.546 21.678 1.00 0.00 C ATOM 0 H ILE A 3 32.193 -3.205 19.792 1.00 0.00 H new ATOM 0 HA ILE A 3 30.007 -1.329 19.201 1.00 0.00 H new ATOM 0 HB ILE A 3 32.893 -0.757 18.806 1.00 0.00 H new ATOM 0 HG12 ILE A 3 33.254 -1.687 20.870 1.00 0.00 H new ATOM 0 HG13 ILE A 3 32.788 -0.063 21.337 1.00 0.00 H new ATOM 0 HG21 ILE A 3 32.193 1.451 19.628 1.00 0.00 H new ATOM 0 HG22 ILE A 3 31.242 0.928 18.217 1.00 0.00 H new ATOM 0 HG23 ILE A 3 30.537 0.839 19.849 1.00 0.00 H new ATOM 0 HD11 ILE A 3 31.587 -1.746 22.698 1.00 0.00 H new ATOM 0 HD12 ILE A 3 30.442 -0.824 21.694 1.00 0.00 H new ATOM 0 HD13 ILE A 3 30.915 -2.473 21.219 1.00 0.00 H new ATOM 60 N LYS A 4 30.599 -3.105 16.998 1.00 0.00 N ATOM 61 CA LYS A 4 30.555 -3.426 15.582 1.00 0.00 C ATOM 62 C LYS A 4 29.288 -2.828 14.967 1.00 0.00 C ATOM 63 O LYS A 4 28.946 -3.132 13.825 1.00 0.00 O ATOM 64 CB LYS A 4 30.688 -4.936 15.372 1.00 0.00 C ATOM 65 CG LYS A 4 30.828 -5.273 13.886 1.00 0.00 C ATOM 66 CD LYS A 4 31.203 -6.743 13.689 1.00 0.00 C ATOM 67 CE LYS A 4 32.292 -6.893 12.626 1.00 0.00 C ATOM 68 NZ LYS A 4 33.057 -8.142 12.840 1.00 0.00 N ATOM 0 H LYS A 4 30.306 -3.861 17.616 1.00 0.00 H new ATOM 0 HA LYS A 4 31.403 -2.979 15.063 1.00 0.00 H new ATOM 0 HB2 LYS A 4 31.556 -5.307 15.916 1.00 0.00 H new ATOM 0 HB3 LYS A 4 29.814 -5.442 15.783 1.00 0.00 H new ATOM 0 HG2 LYS A 4 29.891 -5.061 13.372 1.00 0.00 H new ATOM 0 HG3 LYS A 4 31.589 -4.636 13.435 1.00 0.00 H new ATOM 0 HD2 LYS A 4 31.551 -7.163 14.633 1.00 0.00 H new ATOM 0 HD3 LYS A 4 30.321 -7.311 13.393 1.00 0.00 H new ATOM 0 HE2 LYS A 4 31.841 -6.901 11.634 1.00 0.00 H new ATOM 0 HE3 LYS A 4 32.965 -6.036 12.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 33.792 -8.228 12.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 33.503 -8.119 13.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 32.414 -8.957 12.782 1.00 0.00 H new ATOM 81 N ILE A 5 28.628 -1.989 15.750 1.00 0.00 N ATOM 82 CA ILE A 5 27.407 -1.346 15.297 1.00 0.00 C ATOM 83 C ILE A 5 26.802 -2.159 14.150 1.00 0.00 C ATOM 84 O ILE A 5 26.808 -1.719 13.002 1.00 0.00 O ATOM 85 CB ILE A 5 27.673 0.118 14.937 1.00 0.00 C ATOM 86 CG1 ILE A 5 27.789 0.979 16.197 1.00 0.00 C ATOM 87 CG2 ILE A 5 26.609 0.649 13.976 1.00 0.00 C ATOM 88 CD1 ILE A 5 26.463 1.677 16.508 1.00 0.00 C ATOM 0 H ILE A 5 28.916 -1.739 16.696 1.00 0.00 H new ATOM 0 HA ILE A 5 26.669 -1.325 16.099 1.00 0.00 H new ATOM 0 HB ILE A 5 28.630 0.174 14.419 1.00 0.00 H new ATOM 0 HG12 ILE A 5 28.083 0.356 17.042 1.00 0.00 H new ATOM 0 HG13 ILE A 5 28.573 1.724 16.062 1.00 0.00 H new ATOM 0 HG21 ILE A 5 26.822 1.691 13.737 1.00 0.00 H new ATOM 0 HG22 ILE A 5 26.618 0.057 13.061 1.00 0.00 H new ATOM 0 HG23 ILE A 5 25.627 0.578 14.445 1.00 0.00 H new ATOM 0 HD11 ILE A 5 26.573 2.282 17.408 1.00 0.00 H new ATOM 0 HD12 ILE A 5 26.184 2.318 15.671 1.00 0.00 H new ATOM 0 HD13 ILE A 5 25.686 0.929 16.666 1.00 0.00 H new ATOM 100 N TRP A 6 26.295 -3.332 14.502 1.00 0.00 N ATOM 101 CA TRP A 6 25.688 -4.210 13.518 1.00 0.00 C ATOM 102 C TRP A 6 24.354 -3.594 13.092 1.00 0.00 C ATOM 103 O TRP A 6 23.970 -3.681 11.927 1.00 0.00 O ATOM 104 CB TRP A 6 25.542 -5.631 14.067 1.00 0.00 C ATOM 105 CG TRP A 6 26.256 -5.859 15.401 1.00 0.00 C ATOM 106 CD1 TRP A 6 27.547 -6.153 15.606 1.00 0.00 C ATOM 107 CD2 TRP A 6 25.662 -5.799 16.715 1.00 0.00 C ATOM 108 NE1 TRP A 6 27.828 -6.287 16.950 1.00 0.00 N ATOM 109 CE2 TRP A 6 26.646 -6.064 17.646 1.00 0.00 C ATOM 110 CE3 TRP A 6 24.339 -5.527 17.104 1.00 0.00 C ATOM 111 CZ2 TRP A 6 26.409 -6.085 19.026 1.00 0.00 C ATOM 112 CZ3 TRP A 6 24.119 -5.553 18.486 1.00 0.00 C ATOM 113 CH2 TRP A 6 25.098 -5.819 19.437 1.00 0.00 C ATOM 0 H TRP A 6 26.293 -3.694 15.456 1.00 0.00 H new ATOM 0 HA TRP A 6 26.325 -4.302 12.638 1.00 0.00 H new ATOM 0 HB2 TRP A 6 24.482 -5.855 14.191 1.00 0.00 H new ATOM 0 HB3 TRP A 6 25.933 -6.335 13.332 1.00 0.00 H new ATOM 0 HD1 TRP A 6 28.276 -6.270 14.818 1.00 0.00 H new ATOM 0 HE1 TRP A 6 28.736 -6.509 17.358 1.00 0.00 H new ATOM 0 HE3 TRP A 6 23.554 -5.315 16.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 27.196 -6.295 19.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 23.118 -5.352 18.839 1.00 0.00 H new ATOM 0 HH2 TRP A 6 24.848 -5.820 20.488 1.00 0.00 H new ATOM 124 N PHE A 7 23.685 -2.985 14.060 1.00 0.00 N ATOM 125 CA PHE A 7 22.402 -2.354 13.801 1.00 0.00 C ATOM 126 C PHE A 7 22.588 -0.922 13.292 1.00 0.00 C ATOM 127 O PHE A 7 21.819 -0.030 13.647 1.00 0.00 O ATOM 128 CB PHE A 7 21.644 -2.317 15.129 1.00 0.00 C ATOM 129 CG PHE A 7 20.165 -2.687 15.013 1.00 0.00 C ATOM 130 CD1 PHE A 7 19.272 -1.778 14.537 1.00 0.00 C ATOM 131 CD2 PHE A 7 19.742 -3.925 15.384 1.00 0.00 C ATOM 132 CE1 PHE A 7 17.898 -2.122 14.429 1.00 0.00 C ATOM 133 CE2 PHE A 7 18.369 -4.268 15.277 1.00 0.00 C ATOM 134 CZ PHE A 7 17.475 -3.360 14.801 1.00 0.00 C ATOM 0 H PHE A 7 24.007 -2.915 15.025 1.00 0.00 H new ATOM 0 HA PHE A 7 21.859 -2.914 13.040 1.00 0.00 H new ATOM 0 HB2 PHE A 7 22.125 -3.000 15.829 1.00 0.00 H new ATOM 0 HB3 PHE A 7 21.725 -1.316 15.554 1.00 0.00 H new ATOM 0 HD1 PHE A 7 19.608 -0.795 14.241 1.00 0.00 H new ATOM 0 HD2 PHE A 7 20.451 -4.647 15.760 1.00 0.00 H new ATOM 0 HE1 PHE A 7 17.189 -1.400 14.051 1.00 0.00 H new ATOM 0 HE2 PHE A 7 18.034 -5.251 15.574 1.00 0.00 H new ATOM 0 HZ PHE A 7 16.430 -3.622 14.719 1.00 0.00 H new ATOM 144 N GLN A 8 23.612 -0.749 12.471 1.00 0.00 N ATOM 145 CA GLN A 8 23.908 0.558 11.910 1.00 0.00 C ATOM 146 C GLN A 8 25.196 0.503 11.085 1.00 0.00 C ATOM 147 O GLN A 8 25.986 1.446 11.099 1.00 0.00 O ATOM 148 CB GLN A 8 24.006 1.617 13.010 1.00 0.00 C ATOM 149 CG GLN A 8 22.873 2.639 12.891 1.00 0.00 C ATOM 150 CD GLN A 8 22.538 3.247 14.254 1.00 0.00 C ATOM 151 OE1 GLN A 8 23.390 3.763 14.959 1.00 0.00 O ATOM 152 NE2 GLN A 8 21.253 3.160 14.585 1.00 0.00 N ATOM 0 H GLN A 8 24.248 -1.492 12.180 1.00 0.00 H new ATOM 0 HA GLN A 8 23.089 0.842 11.249 1.00 0.00 H new ATOM 0 HB2 GLN A 8 23.965 1.136 13.987 1.00 0.00 H new ATOM 0 HB3 GLN A 8 24.968 2.126 12.945 1.00 0.00 H new ATOM 0 HG2 GLN A 8 23.162 3.429 12.198 1.00 0.00 H new ATOM 0 HG3 GLN A 8 21.987 2.159 12.475 1.00 0.00 H new ATOM 0 HE21 GLN A 8 20.591 2.715 13.949 1.00 0.00 H new ATOM 0 HE22 GLN A 8 20.929 3.538 15.475 1.00 0.00 H new ATOM 161 N ASN A 9 25.367 -0.610 10.388 1.00 0.00 N ATOM 162 CA ASN A 9 26.546 -0.800 9.561 1.00 0.00 C ATOM 163 C ASN A 9 26.133 -0.809 8.087 1.00 0.00 C ATOM 164 O ASN A 9 25.991 -1.872 7.485 1.00 0.00 O ATOM 165 CB ASN A 9 27.226 -2.136 9.868 1.00 0.00 C ATOM 166 CG ASN A 9 28.654 -1.920 10.374 1.00 0.00 C ATOM 167 OD1 ASN A 9 29.623 -2.372 9.786 1.00 0.00 O ATOM 168 ND2 ASN A 9 28.729 -1.208 11.495 1.00 0.00 N ATOM 0 H ASN A 9 24.709 -1.389 10.379 1.00 0.00 H new ATOM 0 HA ASN A 9 27.239 0.014 9.771 1.00 0.00 H new ATOM 0 HB2 ASN A 9 26.649 -2.678 10.617 1.00 0.00 H new ATOM 0 HB3 ASN A 9 27.244 -2.754 8.970 1.00 0.00 H new ATOM 0 HD21 ASN A 9 29.638 -1.011 11.914 1.00 0.00 H new ATOM 0 HD22 ASN A 9 27.878 -0.859 11.936 1.00 0.00 H new ATOM 175 N ARG A 10 25.951 0.388 7.550 1.00 0.00 N ATOM 176 CA ARG A 10 25.556 0.533 6.159 1.00 0.00 C ATOM 177 C ARG A 10 26.360 1.650 5.492 1.00 0.00 C ATOM 178 O ARG A 10 27.015 1.427 4.475 1.00 0.00 O ATOM 179 CB ARG A 10 24.063 0.845 6.039 1.00 0.00 C ATOM 180 CG ARG A 10 23.835 2.128 5.237 1.00 0.00 C ATOM 181 CD ARG A 10 24.447 2.018 3.839 1.00 0.00 C ATOM 182 NE ARG A 10 24.908 0.633 3.597 1.00 0.00 N ATOM 183 CZ ARG A 10 24.754 -0.022 2.426 1.00 0.00 C ATOM 184 NH1 ARG A 10 24.149 0.579 1.380 1.00 0.00 N ATOM 185 NH2 ARG A 10 25.204 -1.258 2.319 1.00 0.00 N ATOM 0 H ARG A 10 26.070 1.267 8.053 1.00 0.00 H new ATOM 0 HA ARG A 10 25.758 -0.413 5.657 1.00 0.00 H new ATOM 0 HB2 ARG A 10 23.552 0.013 5.555 1.00 0.00 H new ATOM 0 HB3 ARG A 10 23.629 0.951 7.033 1.00 0.00 H new ATOM 0 HG2 ARG A 10 22.766 2.325 5.155 1.00 0.00 H new ATOM 0 HG3 ARG A 10 24.275 2.974 5.765 1.00 0.00 H new ATOM 0 HD2 ARG A 10 23.711 2.302 3.087 1.00 0.00 H new ATOM 0 HD3 ARG A 10 25.283 2.711 3.743 1.00 0.00 H new ATOM 0 HE ARG A 10 25.371 0.142 4.362 1.00 0.00 H new ATOM 0 HH11 ARG A 10 23.804 1.535 1.471 1.00 0.00 H new ATOM 0 HH12 ARG A 10 24.037 0.078 0.499 1.00 0.00 H new ATOM 0 HH21 ARG A 10 25.660 -1.705 3.114 1.00 0.00 H new ATOM 0 HH22 ARG A 10 25.095 -1.766 1.441 1.00 0.00 H new ATOM 198 N ARG A 11 26.284 2.829 6.092 1.00 0.00 N ATOM 199 CA ARG A 11 26.996 3.982 5.568 1.00 0.00 C ATOM 200 C ARG A 11 28.483 3.661 5.410 1.00 0.00 C ATOM 201 O ARG A 11 29.208 4.380 4.724 1.00 0.00 O ATOM 202 CB ARG A 11 26.839 5.192 6.492 1.00 0.00 C ATOM 203 CG ARG A 11 27.179 6.491 5.758 1.00 0.00 C ATOM 204 CD ARG A 11 27.727 7.541 6.726 1.00 0.00 C ATOM 205 NE ARG A 11 28.972 8.129 6.184 1.00 0.00 N ATOM 206 CZ ARG A 11 30.182 7.535 6.251 1.00 0.00 C ATOM 207 NH1 ARG A 11 30.321 6.326 6.838 1.00 0.00 N ATOM 208 NH2 ARG A 11 31.228 8.151 5.733 1.00 0.00 N ATOM 0 H ARG A 11 25.740 3.010 6.936 1.00 0.00 H new ATOM 0 HA ARG A 11 26.567 4.223 4.595 1.00 0.00 H new ATOM 0 HB2 ARG A 11 25.816 5.238 6.866 1.00 0.00 H new ATOM 0 HB3 ARG A 11 27.490 5.079 7.359 1.00 0.00 H new ATOM 0 HG2 ARG A 11 27.914 6.291 4.979 1.00 0.00 H new ATOM 0 HG3 ARG A 11 26.288 6.877 5.263 1.00 0.00 H new ATOM 0 HD2 ARG A 11 26.985 8.323 6.885 1.00 0.00 H new ATOM 0 HD3 ARG A 11 27.923 7.085 7.697 1.00 0.00 H new ATOM 0 HE ARG A 11 28.912 9.041 5.731 1.00 0.00 H new ATOM 0 HH11 ARG A 11 29.508 5.855 7.235 1.00 0.00 H new ATOM 0 HH12 ARG A 11 31.239 5.884 6.884 1.00 0.00 H new ATOM 0 HH21 ARG A 11 31.115 9.063 5.290 1.00 0.00 H new ATOM 0 HH22 ARG A 11 32.149 7.715 5.776 1.00 0.00 H new ATOM 221 N MET A 12 28.894 2.580 6.057 1.00 0.00 N ATOM 222 CA MET A 12 30.282 2.154 5.996 1.00 0.00 C ATOM 223 C MET A 12 30.675 1.764 4.568 1.00 0.00 C ATOM 224 O MET A 12 31.849 1.536 4.284 1.00 0.00 O ATOM 225 CB MET A 12 30.491 0.958 6.926 1.00 0.00 C ATOM 226 CG MET A 12 30.836 1.420 8.344 1.00 0.00 C ATOM 227 SD MET A 12 31.296 0.017 9.348 1.00 0.00 S ATOM 228 CE MET A 12 33.016 -0.137 8.896 1.00 0.00 C ATOM 0 H MET A 12 28.290 1.987 6.626 1.00 0.00 H new ATOM 0 HA MET A 12 30.911 2.986 6.312 1.00 0.00 H new ATOM 0 HB2 MET A 12 29.588 0.348 6.948 1.00 0.00 H new ATOM 0 HB3 MET A 12 31.292 0.328 6.540 1.00 0.00 H new ATOM 0 HG2 MET A 12 31.655 2.139 8.312 1.00 0.00 H new ATOM 0 HG3 MET A 12 29.981 1.930 8.787 1.00 0.00 H new ATOM 0 HE1 MET A 12 33.479 -0.926 9.488 1.00 0.00 H new ATOM 0 HE2 MET A 12 33.093 -0.385 7.837 1.00 0.00 H new ATOM 0 HE3 MET A 12 33.528 0.806 9.086 1.00 0.00 H new ATOM 238 N LYS A 13 29.668 1.701 3.709 1.00 0.00 N ATOM 239 CA LYS A 13 29.894 1.343 2.319 1.00 0.00 C ATOM 240 C LYS A 13 28.547 1.237 1.600 1.00 0.00 C ATOM 241 O LYS A 13 28.019 0.140 1.423 1.00 0.00 O ATOM 242 CB LYS A 13 30.743 0.076 2.223 1.00 0.00 C ATOM 243 CG LYS A 13 31.952 0.293 1.310 1.00 0.00 C ATOM 244 CD LYS A 13 33.067 -0.704 1.629 1.00 0.00 C ATOM 245 CE LYS A 13 34.403 -0.238 1.047 1.00 0.00 C ATOM 246 NZ LYS A 13 34.839 1.020 1.693 1.00 0.00 N ATOM 0 H LYS A 13 28.695 1.892 3.948 1.00 0.00 H new ATOM 0 HA LYS A 13 30.467 2.121 1.813 1.00 0.00 H new ATOM 0 HB2 LYS A 13 31.081 -0.215 3.217 1.00 0.00 H new ATOM 0 HB3 LYS A 13 30.136 -0.744 1.840 1.00 0.00 H new ATOM 0 HG2 LYS A 13 31.650 0.184 0.268 1.00 0.00 H new ATOM 0 HG3 LYS A 13 32.324 1.310 1.429 1.00 0.00 H new ATOM 0 HD2 LYS A 13 33.158 -0.820 2.709 1.00 0.00 H new ATOM 0 HD3 LYS A 13 32.811 -1.683 1.223 1.00 0.00 H new ATOM 0 HE2 LYS A 13 35.159 -1.010 1.193 1.00 0.00 H new ATOM 0 HE3 LYS A 13 34.305 -0.087 -0.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 35.870 1.120 1.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 34.369 1.827 1.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 34.585 0.999 2.701 1.00 0.00 H new ATOM 259 N TRP A 14 28.030 2.391 1.206 1.00 0.00 N ATOM 260 CA TRP A 14 26.755 2.442 0.510 1.00 0.00 C ATOM 261 C TRP A 14 27.022 2.231 -0.982 1.00 0.00 C ATOM 262 O TRP A 14 26.142 2.454 -1.812 1.00 0.00 O ATOM 263 CB TRP A 14 26.020 3.751 0.807 1.00 0.00 C ATOM 264 CG TRP A 14 26.759 5.002 0.327 1.00 0.00 C ATOM 265 CD1 TRP A 14 26.541 5.711 -0.788 1.00 0.00 C ATOM 266 CD2 TRP A 14 27.849 5.666 0.998 1.00 0.00 C ATOM 267 NE1 TRP A 14 27.408 6.781 -0.885 1.00 0.00 N ATOM 268 CE2 TRP A 14 28.229 6.752 0.237 1.00 0.00 C ATOM 269 CE3 TRP A 14 28.494 5.360 2.210 1.00 0.00 C ATOM 270 CZ2 TRP A 14 29.266 7.620 0.601 1.00 0.00 C ATOM 271 CZ3 TRP A 14 29.529 6.236 2.560 1.00 0.00 C ATOM 272 CH2 TRP A 14 29.923 7.334 1.804 1.00 0.00 C ATOM 0 H TRP A 14 28.471 3.299 1.355 1.00 0.00 H new ATOM 0 HA TRP A 14 26.092 1.651 0.860 1.00 0.00 H new ATOM 0 HB2 TRP A 14 25.037 3.719 0.336 1.00 0.00 H new ATOM 0 HB3 TRP A 14 25.856 3.828 1.882 1.00 0.00 H new ATOM 0 HD1 TRP A 14 25.782 5.475 -1.519 1.00 0.00 H new ATOM 0 HE1 TRP A 14 27.440 7.466 -1.640 1.00 0.00 H new ATOM 0 HE3 TRP A 14 28.213 4.516 2.822 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 29.544 8.464 -0.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 30.058 6.045 3.482 1.00 0.00 H new ATOM 0 HH2 TRP A 14 30.732 7.964 2.143 1.00 0.00 H new ATOM 283 N LYS A 15 28.241 1.803 -1.278 1.00 0.00 N ATOM 284 CA LYS A 15 28.635 1.560 -2.655 1.00 0.00 C ATOM 285 C LYS A 15 27.457 0.950 -3.417 1.00 0.00 C ATOM 286 O LYS A 15 27.202 -0.249 -3.315 1.00 0.00 O ATOM 287 CB LYS A 15 29.907 0.712 -2.707 1.00 0.00 C ATOM 288 CG LYS A 15 29.797 -0.499 -1.778 1.00 0.00 C ATOM 289 CD LYS A 15 30.907 -1.511 -2.064 1.00 0.00 C ATOM 290 CE LYS A 15 30.772 -2.742 -1.164 1.00 0.00 C ATOM 291 NZ LYS A 15 31.910 -3.665 -1.373 1.00 0.00 N ATOM 0 H LYS A 15 28.969 1.618 -0.587 1.00 0.00 H new ATOM 0 HA LYS A 15 28.885 2.498 -3.151 1.00 0.00 H new ATOM 0 HB2 LYS A 15 30.083 0.376 -3.729 1.00 0.00 H new ATOM 0 HB3 LYS A 15 30.765 1.319 -2.419 1.00 0.00 H new ATOM 0 HG2 LYS A 15 29.857 -0.172 -0.740 1.00 0.00 H new ATOM 0 HG3 LYS A 15 28.825 -0.974 -1.907 1.00 0.00 H new ATOM 0 HD2 LYS A 15 30.867 -1.815 -3.110 1.00 0.00 H new ATOM 0 HD3 LYS A 15 31.879 -1.045 -1.905 1.00 0.00 H new ATOM 0 HE2 LYS A 15 30.734 -2.433 -0.119 1.00 0.00 H new ATOM 0 HE3 LYS A 15 29.835 -3.256 -1.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 31.802 -4.494 -0.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 31.929 -3.974 -2.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 32.799 -3.177 -1.145 1.00 0.00 H new ATOM 304 N LYS A 16 26.771 1.802 -4.165 1.00 0.00 N ATOM 305 CA LYS A 16 25.626 1.361 -4.945 1.00 0.00 C ATOM 306 C LYS A 16 24.724 2.560 -5.240 1.00 0.00 C ATOM 307 O LYS A 16 23.897 2.511 -6.150 1.00 0.00 O ATOM 308 CB LYS A 16 24.909 0.209 -4.238 1.00 0.00 C ATOM 309 CG LYS A 16 25.336 -1.141 -4.816 1.00 0.00 C ATOM 310 CD LYS A 16 25.304 -2.232 -3.744 1.00 0.00 C ATOM 311 CE LYS A 16 26.597 -3.049 -3.754 1.00 0.00 C ATOM 312 NZ LYS A 16 26.383 -4.366 -3.116 1.00 0.00 N ATOM 0 H LYS A 16 26.986 2.796 -4.248 1.00 0.00 H new ATOM 0 HA LYS A 16 25.949 0.962 -5.906 1.00 0.00 H new ATOM 0 HB2 LYS A 16 25.131 0.238 -3.171 1.00 0.00 H new ATOM 0 HB3 LYS A 16 23.831 0.328 -4.343 1.00 0.00 H new ATOM 0 HG2 LYS A 16 24.674 -1.414 -5.638 1.00 0.00 H new ATOM 0 HG3 LYS A 16 26.341 -1.062 -5.229 1.00 0.00 H new ATOM 0 HD2 LYS A 16 25.164 -1.779 -2.763 1.00 0.00 H new ATOM 0 HD3 LYS A 16 24.452 -2.890 -3.915 1.00 0.00 H new ATOM 0 HE2 LYS A 16 26.939 -3.187 -4.780 1.00 0.00 H new ATOM 0 HE3 LYS A 16 27.381 -2.506 -3.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 27.271 -4.908 -3.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 26.078 -4.229 -2.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 25.650 -4.889 -3.636 1.00 0.00 H new ATOM 325 N ARG A 17 24.912 3.610 -4.453 1.00 0.00 N ATOM 326 CA ARG A 17 24.124 4.819 -4.618 1.00 0.00 C ATOM 327 C ARG A 17 22.863 4.755 -3.754 1.00 0.00 C ATOM 328 O ARG A 17 21.806 5.238 -4.156 1.00 0.00 O ATOM 329 CB ARG A 17 23.722 5.019 -6.080 1.00 0.00 C ATOM 330 CG ARG A 17 24.892 4.715 -7.018 1.00 0.00 C ATOM 331 CD ARG A 17 25.273 5.948 -7.838 1.00 0.00 C ATOM 332 NE ARG A 17 26.232 5.573 -8.901 1.00 0.00 N ATOM 333 CZ ARG A 17 26.563 6.372 -9.938 1.00 0.00 C ATOM 334 NH1 ARG A 17 26.014 7.598 -10.061 1.00 0.00 N ATOM 335 NH2 ARG A 17 27.433 5.935 -10.830 1.00 0.00 N ATOM 0 H ARG A 17 25.599 3.648 -3.700 1.00 0.00 H new ATOM 0 HA ARG A 17 24.741 5.661 -4.304 1.00 0.00 H new ATOM 0 HB2 ARG A 17 22.880 4.370 -6.321 1.00 0.00 H new ATOM 0 HB3 ARG A 17 23.387 6.045 -6.232 1.00 0.00 H new ATOM 0 HG2 ARG A 17 25.751 4.381 -6.437 1.00 0.00 H new ATOM 0 HG3 ARG A 17 24.623 3.898 -7.687 1.00 0.00 H new ATOM 0 HD2 ARG A 17 24.381 6.390 -8.281 1.00 0.00 H new ATOM 0 HD3 ARG A 17 25.714 6.704 -7.189 1.00 0.00 H new ATOM 0 HE ARG A 17 26.670 4.654 -8.847 1.00 0.00 H new ATOM 0 HH11 ARG A 17 25.343 7.928 -9.367 1.00 0.00 H new ATOM 0 HH12 ARG A 17 26.270 8.195 -10.848 1.00 0.00 H new ATOM 0 HH21 ARG A 17 27.844 5.007 -10.730 1.00 0.00 H new ATOM 0 HH22 ARG A 17 27.694 6.526 -11.620 1.00 0.00 H new ATOM 348 N VAL A 18 23.017 4.153 -2.583 1.00 0.00 N ATOM 349 CA VAL A 18 21.904 4.018 -1.659 1.00 0.00 C ATOM 350 C VAL A 18 21.297 5.397 -1.395 1.00 0.00 C ATOM 351 O VAL A 18 20.139 5.645 -1.729 1.00 0.00 O ATOM 352 CB VAL A 18 22.366 3.314 -0.382 1.00 0.00 C ATOM 353 CG1 VAL A 18 21.190 3.067 0.564 1.00 0.00 C ATOM 354 CG2 VAL A 18 23.091 2.007 -0.709 1.00 0.00 C ATOM 0 H VAL A 18 23.896 3.754 -2.254 1.00 0.00 H new ATOM 0 HA VAL A 18 21.121 3.395 -2.092 1.00 0.00 H new ATOM 0 HB VAL A 18 23.072 3.971 0.126 1.00 0.00 H new ATOM 0 HG11 VAL A 18 21.546 2.565 1.464 1.00 0.00 H new ATOM 0 HG12 VAL A 18 20.735 4.020 0.835 1.00 0.00 H new ATOM 0 HG13 VAL A 18 20.449 2.440 0.068 1.00 0.00 H new ATOM 0 HG21 VAL A 18 23.409 1.526 0.216 1.00 0.00 H new ATOM 0 HG22 VAL A 18 22.417 1.343 -1.250 1.00 0.00 H new ATOM 0 HG23 VAL A 18 23.964 2.220 -1.326 1.00 0.00 H new ATOM 364 N PHE A 19 22.106 6.260 -0.798 1.00 0.00 N ATOM 365 CA PHE A 19 21.663 7.608 -0.484 1.00 0.00 C ATOM 366 C PHE A 19 21.067 8.290 -1.718 1.00 0.00 C ATOM 367 O PHE A 19 20.329 9.267 -1.597 1.00 0.00 O ATOM 368 CB PHE A 19 22.896 8.390 -0.029 1.00 0.00 C ATOM 369 CG PHE A 19 23.751 7.657 1.005 1.00 0.00 C ATOM 370 CD1 PHE A 19 23.217 6.638 1.730 1.00 0.00 C ATOM 371 CD2 PHE A 19 25.047 8.023 1.201 1.00 0.00 C ATOM 372 CE1 PHE A 19 24.011 5.957 2.690 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.841 7.342 2.160 1.00 0.00 C ATOM 374 CZ PHE A 19 25.306 6.323 2.886 1.00 0.00 C ATOM 0 H PHE A 19 23.066 6.052 -0.523 1.00 0.00 H new ATOM 0 HA PHE A 19 20.894 7.577 0.288 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.512 8.616 -0.900 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.574 9.343 0.391 1.00 0.00 H new ATOM 0 HD1 PHE A 19 22.189 6.347 1.576 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.472 8.833 0.626 1.00 0.00 H new ATOM 0 HE1 PHE A 19 23.586 5.148 3.265 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.870 7.632 2.314 1.00 0.00 H new ATOM 0 HZ PHE A 19 25.909 5.805 3.617 1.00 0.00 H new ATOM 384 N ASN A 20 21.411 7.749 -2.877 1.00 0.00 N ATOM 385 CA ASN A 20 20.920 8.293 -4.133 1.00 0.00 C ATOM 386 C ASN A 20 19.452 7.904 -4.312 1.00 0.00 C ATOM 387 O ASN A 20 18.592 8.768 -4.471 1.00 0.00 O ATOM 388 CB ASN A 20 21.706 7.734 -5.320 1.00 0.00 C ATOM 389 CG ASN A 20 21.695 8.715 -6.494 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.050 9.749 -6.467 1.00 0.00 O ATOM 391 ND2 ASN A 20 22.444 8.332 -7.526 1.00 0.00 N ATOM 0 H ASN A 20 22.024 6.939 -2.974 1.00 0.00 H new ATOM 0 HA ASN A 20 21.038 9.376 -4.101 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.734 7.534 -5.018 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.274 6.783 -5.632 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.502 8.918 -8.359 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.960 7.453 -7.483 1.00 0.00 H new ATOM 398 N ASP A 21 19.210 6.602 -4.280 1.00 0.00 N ATOM 399 CA ASP A 21 17.860 6.086 -4.438 1.00 0.00 C ATOM 400 C ASP A 21 16.962 6.680 -3.350 1.00 0.00 C ATOM 401 O ASP A 21 15.831 7.077 -3.621 1.00 0.00 O ATOM 402 CB ASP A 21 17.831 4.564 -4.296 1.00 0.00 C ATOM 403 CG ASP A 21 18.599 3.800 -5.377 1.00 0.00 C ATOM 404 OD1 ASP A 21 19.777 4.082 -5.643 1.00 0.00 O ATOM 405 OD2 ASP A 21 17.931 2.865 -5.963 1.00 0.00 O ATOM 0 H ASP A 21 19.926 5.888 -4.147 1.00 0.00 H new ATOM 0 HA ASP A 21 17.508 6.361 -5.432 1.00 0.00 H new ATOM 0 HB2 ASP A 21 18.241 4.297 -3.322 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.793 4.233 -4.306 1.00 0.00 H new ATOM 411 N ALA A 22 17.502 6.721 -2.140 1.00 0.00 N ATOM 412 CA ALA A 22 16.764 7.259 -1.009 1.00 0.00 C ATOM 413 C ALA A 22 16.448 8.733 -1.268 1.00 0.00 C ATOM 414 O ALA A 22 15.550 9.298 -0.644 1.00 0.00 O ATOM 415 CB ALA A 22 17.572 7.051 0.273 1.00 0.00 C ATOM 0 H ALA A 22 18.441 6.391 -1.918 1.00 0.00 H new ATOM 0 HA ALA A 22 15.816 6.736 -0.884 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.019 7.454 1.121 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.744 5.986 0.426 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.530 7.565 0.187 1.00 0.00 H new ATOM 421 N ARG A 23 17.205 9.316 -2.186 1.00 0.00 N ATOM 422 CA ARG A 23 17.017 10.714 -2.534 1.00 0.00 C ATOM 423 C ARG A 23 16.038 10.844 -3.702 1.00 0.00 C ATOM 424 O ARG A 23 16.345 11.488 -4.705 1.00 0.00 O ATOM 425 CB ARG A 23 18.346 11.370 -2.914 1.00 0.00 C ATOM 426 CG ARG A 23 19.043 11.952 -1.684 1.00 0.00 C ATOM 427 CD ARG A 23 18.350 13.232 -1.215 1.00 0.00 C ATOM 428 NE ARG A 23 19.353 14.189 -0.695 1.00 0.00 N ATOM 429 CZ ARG A 23 20.204 14.890 -1.473 1.00 0.00 C ATOM 430 NH1 ARG A 23 20.181 14.746 -2.816 1.00 0.00 N ATOM 431 NH2 ARG A 23 21.059 15.718 -0.903 1.00 0.00 N ATOM 0 H ARG A 23 17.950 8.845 -2.700 1.00 0.00 H new ATOM 0 HA ARG A 23 16.612 11.222 -1.659 1.00 0.00 H new ATOM 0 HB2 ARG A 23 18.995 10.635 -3.390 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.170 12.160 -3.644 1.00 0.00 H new ATOM 0 HG2 ARG A 23 19.041 11.217 -0.879 1.00 0.00 H new ATOM 0 HG3 ARG A 23 20.086 12.164 -1.919 1.00 0.00 H new ATOM 0 HD2 ARG A 23 17.800 13.682 -2.042 1.00 0.00 H new ATOM 0 HD3 ARG A 23 17.622 12.998 -0.438 1.00 0.00 H new ATOM 0 HE ARG A 23 19.404 14.327 0.314 1.00 0.00 H new ATOM 0 HH11 ARG A 23 19.517 14.104 -3.249 1.00 0.00 H new ATOM 0 HH12 ARG A 23 20.827 15.279 -3.397 1.00 0.00 H new ATOM 0 HH21 ARG A 23 21.070 15.821 0.112 1.00 0.00 H new ATOM 0 HH22 ARG A 23 21.709 16.255 -1.477 1.00 0.00 H new ATOM 444 N ASP A 24 14.882 10.220 -3.536 1.00 0.00 N ATOM 445 CA ASP A 24 13.855 10.258 -4.565 1.00 0.00 C ATOM 446 C ASP A 24 12.495 10.507 -3.914 1.00 0.00 C ATOM 447 O ASP A 24 11.969 11.618 -3.969 1.00 0.00 O ATOM 448 CB ASP A 24 13.783 8.928 -5.319 1.00 0.00 C ATOM 449 CG ASP A 24 14.595 8.874 -6.615 1.00 0.00 C ATOM 450 OD1 ASP A 24 14.101 8.422 -7.659 1.00 0.00 O ATOM 451 OD2 ASP A 24 15.799 9.327 -6.523 1.00 0.00 O ATOM 0 H ASP A 24 14.633 9.685 -2.704 1.00 0.00 H new ATOM 0 HA ASP A 24 14.107 11.056 -5.264 1.00 0.00 H new ATOM 0 HB2 ASP A 24 14.129 8.134 -4.658 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.740 8.716 -5.553 1.00 0.00 H new ATOM 457 N ILE A 25 11.961 9.454 -3.310 1.00 0.00 N ATOM 458 CA ILE A 25 10.671 9.545 -2.649 1.00 0.00 C ATOM 459 C ILE A 25 10.701 8.712 -1.366 1.00 0.00 C ATOM 460 O ILE A 25 10.538 9.247 -0.270 1.00 0.00 O ATOM 461 CB ILE A 25 9.547 9.153 -3.610 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.869 9.595 -5.039 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.201 9.699 -3.131 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.747 11.114 -5.184 1.00 0.00 C ATOM 0 H ILE A 25 12.399 8.534 -3.265 1.00 0.00 H new ATOM 0 HA ILE A 25 10.465 10.575 -2.357 1.00 0.00 H new ATOM 0 HB ILE A 25 9.469 8.066 -3.619 1.00 0.00 H new ATOM 0 HG12 ILE A 25 10.879 9.281 -5.302 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.191 9.104 -5.737 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.419 9.406 -3.832 1.00 0.00 H new ATOM 0 HG22 ILE A 25 7.974 9.294 -2.145 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.249 10.786 -3.075 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.981 11.402 -6.209 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.729 11.422 -4.944 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.444 11.602 -4.502 1.00 0.00 H new ATOM 476 N ILE A 26 10.910 7.416 -1.544 1.00 0.00 N ATOM 477 CA ILE A 26 10.963 6.504 -0.414 1.00 0.00 C ATOM 478 C ILE A 26 11.693 5.225 -0.830 1.00 0.00 C ATOM 479 O ILE A 26 11.195 4.123 -0.614 1.00 0.00 O ATOM 480 CB ILE A 26 9.559 6.256 0.141 1.00 0.00 C ATOM 481 CG1 ILE A 26 9.138 7.383 1.088 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.467 4.883 0.808 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.265 8.409 0.364 1.00 0.00 C ATOM 0 H ILE A 26 11.045 6.976 -2.454 1.00 0.00 H new ATOM 0 HA ILE A 26 11.532 6.945 0.405 1.00 0.00 H new ATOM 0 HB ILE A 26 8.857 6.256 -0.693 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.591 6.967 1.934 1.00 0.00 H new ATOM 0 HG13 ILE A 26 10.024 7.874 1.492 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.459 4.733 1.194 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.695 4.107 0.077 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.181 4.829 1.629 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.980 9.199 1.059 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.824 8.841 -0.466 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.369 7.920 -0.017 1.00 0.00 H new ATOM 495 N GLN A 27 12.865 5.417 -1.421 1.00 0.00 N ATOM 496 CA GLN A 27 13.668 4.293 -1.869 1.00 0.00 C ATOM 497 C GLN A 27 12.768 3.128 -2.285 1.00 0.00 C ATOM 498 O GLN A 27 13.062 1.973 -1.982 1.00 0.00 O ATOM 499 CB GLN A 27 14.658 3.860 -0.785 1.00 0.00 C ATOM 500 CG GLN A 27 15.298 2.514 -1.133 1.00 0.00 C ATOM 501 CD GLN A 27 16.771 2.483 -0.718 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.670 2.385 -1.536 1.00 0.00 O ATOM 503 NE2 GLN A 27 16.965 2.572 0.594 1.00 0.00 N ATOM 0 H GLN A 27 13.276 6.333 -1.599 1.00 0.00 H new ATOM 0 HA GLN A 27 14.245 4.609 -2.738 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.434 4.617 -0.672 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.144 3.785 0.173 1.00 0.00 H new ATOM 0 HG2 GLN A 27 14.758 1.710 -0.632 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.215 2.334 -2.205 1.00 0.00 H new ATOM 0 HE21 GLN A 27 16.166 2.652 1.223 1.00 0.00 H new ATOM 0 HE22 GLN A 27 17.913 2.560 0.971 1.00 0.00 H new ATOM 512 N ARG A 28 11.689 3.472 -2.973 1.00 0.00 N ATOM 513 CA ARG A 28 10.743 2.470 -3.433 1.00 0.00 C ATOM 514 C ARG A 28 9.716 3.101 -4.374 1.00 0.00 C ATOM 515 O ARG A 28 9.886 3.076 -5.592 1.00 0.00 O ATOM 516 CB ARG A 28 10.014 1.818 -2.256 1.00 0.00 C ATOM 517 CG ARG A 28 8.617 1.350 -2.668 1.00 0.00 C ATOM 518 CD ARG A 28 8.268 0.016 -2.006 1.00 0.00 C ATOM 519 NE ARG A 28 6.899 -0.397 -2.387 1.00 0.00 N ATOM 520 CZ ARG A 28 6.452 -1.669 -2.343 1.00 0.00 C ATOM 521 NH1 ARG A 28 7.264 -2.667 -1.933 1.00 0.00 N ATOM 522 NH2 ARG A 28 5.209 -1.924 -2.707 1.00 0.00 N ATOM 0 H ARG A 28 11.449 4.431 -3.223 1.00 0.00 H new ATOM 0 HA ARG A 28 11.306 1.704 -3.966 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.592 0.970 -1.890 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.935 2.529 -1.433 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.880 2.103 -2.388 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.570 1.245 -3.752 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.984 -0.748 -2.309 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.340 0.109 -0.922 1.00 0.00 H new ATOM 0 HE ARG A 28 6.252 0.326 -2.703 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.223 -2.462 -1.654 1.00 0.00 H new ATOM 0 HH12 ARG A 28 6.918 -3.626 -1.903 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.602 -1.165 -3.016 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.856 -2.880 -2.680 1.00 0.00 H new ATOM 535 N MET A 29 8.672 3.654 -3.774 1.00 0.00 N ATOM 536 CA MET A 29 7.617 4.291 -4.543 1.00 0.00 C ATOM 537 C MET A 29 8.201 5.174 -5.649 1.00 0.00 C ATOM 538 O MET A 29 7.486 5.591 -6.558 1.00 0.00 O ATOM 539 CB MET A 29 6.751 5.144 -3.614 1.00 0.00 C ATOM 540 CG MET A 29 7.606 5.838 -2.553 1.00 0.00 C ATOM 541 SD MET A 29 6.667 7.138 -1.767 1.00 0.00 S ATOM 542 CE MET A 29 5.585 6.161 -0.738 1.00 0.00 C ATOM 0 H MET A 29 8.534 3.674 -2.764 1.00 0.00 H new ATOM 0 HA MET A 29 7.011 3.513 -5.006 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.212 5.890 -4.197 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.003 4.516 -3.130 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.934 5.114 -1.808 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.504 6.253 -3.012 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.611 6.543 0.283 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.567 6.220 -1.122 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.916 5.122 -0.745 1.00 0.00 H new ATOM 552 N HIS A 30 9.496 5.431 -5.534 1.00 0.00 N ATOM 553 CA HIS A 30 10.184 6.257 -6.512 1.00 0.00 C ATOM 554 C HIS A 30 10.292 5.499 -7.838 1.00 0.00 C ATOM 555 O HIS A 30 10.463 6.109 -8.892 1.00 0.00 O ATOM 556 CB HIS A 30 11.544 6.712 -5.978 1.00 0.00 C ATOM 557 CG HIS A 30 12.462 5.579 -5.592 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.389 4.324 -6.169 1.00 0.00 N ATOM 559 CD2 HIS A 30 13.477 5.526 -4.681 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.321 3.556 -5.622 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.994 4.303 -4.699 1.00 0.00 N ATOM 0 H HIS A 30 10.086 5.082 -4.779 1.00 0.00 H new ATOM 0 HA HIS A 30 9.609 7.164 -6.697 1.00 0.00 H new ATOM 0 HB2 HIS A 30 12.035 7.322 -6.736 1.00 0.00 H new ATOM 0 HB3 HIS A 30 11.386 7.351 -5.109 1.00 0.00 H new ATOM 0 HD2 HIS A 30 13.804 6.341 -4.052 1.00 0.00 H new ATOM 0 HE1 HIS A 30 13.514 2.521 -5.864 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.767 3.976 -4.119 1.00 0.00 H new ATOM 569 N LEU A 31 10.186 4.183 -7.740 1.00 0.00 N ATOM 570 CA LEU A 31 10.269 3.335 -8.918 1.00 0.00 C ATOM 571 C LEU A 31 9.164 3.728 -9.901 1.00 0.00 C ATOM 572 O LEU A 31 8.611 4.822 -9.814 1.00 0.00 O ATOM 573 CB LEU A 31 10.242 1.859 -8.519 1.00 0.00 C ATOM 574 CG LEU A 31 8.857 1.215 -8.424 1.00 0.00 C ATOM 575 CD1 LEU A 31 8.812 -0.104 -9.197 1.00 0.00 C ATOM 576 CD2 LEU A 31 8.435 1.039 -6.963 1.00 0.00 C ATOM 0 H LEU A 31 10.043 3.682 -6.863 1.00 0.00 H new ATOM 0 HA LEU A 31 11.220 3.484 -9.430 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.833 1.297 -9.242 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.736 1.755 -7.553 1.00 0.00 H new ATOM 0 HG LEU A 31 8.135 1.885 -8.890 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.817 -0.541 -9.113 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.040 0.081 -10.247 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.547 -0.794 -8.783 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.447 0.579 -6.922 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.154 0.400 -6.451 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.403 2.013 -6.474 1.00 0.00 H new ATOM 588 N ARG A 32 8.876 2.812 -10.814 1.00 0.00 N ATOM 589 CA ARG A 32 7.847 3.047 -11.813 1.00 0.00 C ATOM 590 C ARG A 32 7.790 1.881 -12.801 1.00 0.00 C ATOM 591 O ARG A 32 7.345 2.046 -13.936 1.00 0.00 O ATOM 592 CB ARG A 32 8.112 4.345 -12.579 1.00 0.00 C ATOM 593 CG ARG A 32 6.804 5.083 -12.874 1.00 0.00 C ATOM 594 CD ARG A 32 6.580 6.221 -11.876 1.00 0.00 C ATOM 595 NE ARG A 32 6.921 7.518 -12.502 1.00 0.00 N ATOM 596 CZ ARG A 32 6.834 8.709 -11.871 1.00 0.00 C ATOM 597 NH1 ARG A 32 6.415 8.776 -10.590 1.00 0.00 N ATOM 598 NH2 ARG A 32 7.165 9.806 -12.527 1.00 0.00 N ATOM 0 H ARG A 32 9.338 1.905 -10.883 1.00 0.00 H new ATOM 0 HA ARG A 32 6.893 3.133 -11.294 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.773 4.987 -11.997 1.00 0.00 H new ATOM 0 HB3 ARG A 32 8.627 4.122 -13.513 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.828 5.483 -13.888 1.00 0.00 H new ATOM 0 HG3 ARG A 32 5.969 4.384 -12.827 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.541 6.228 -11.548 1.00 0.00 H new ATOM 0 HD3 ARG A 32 7.193 6.064 -10.989 1.00 0.00 H new ATOM 0 HE ARG A 32 7.242 7.512 -13.470 1.00 0.00 H new ATOM 0 HH11 ARG A 32 6.161 7.923 -10.091 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.352 9.679 -10.121 1.00 0.00 H new ATOM 0 HH21 ARG A 32 7.480 9.746 -13.495 1.00 0.00 H new ATOM 0 HH22 ARG A 32 7.105 10.714 -12.066 1.00 0.00 H new ATOM 611 N GLN A 33 8.247 0.728 -12.335 1.00 0.00 N ATOM 612 CA GLN A 33 8.253 -0.465 -13.164 1.00 0.00 C ATOM 613 C GLN A 33 6.832 -1.007 -13.325 1.00 0.00 C ATOM 614 O GLN A 33 6.601 -1.937 -14.097 1.00 0.00 O ATOM 615 CB GLN A 33 9.184 -1.531 -12.584 1.00 0.00 C ATOM 616 CG GLN A 33 10.636 -1.271 -12.990 1.00 0.00 C ATOM 617 CD GLN A 33 11.313 -0.303 -12.017 1.00 0.00 C ATOM 618 OE1 GLN A 33 12.285 -0.625 -11.354 1.00 0.00 O ATOM 619 NE2 GLN A 33 10.746 0.900 -11.969 1.00 0.00 N ATOM 0 H GLN A 33 8.616 0.595 -11.393 1.00 0.00 H new ATOM 0 HA GLN A 33 8.632 -0.196 -14.150 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.102 -1.538 -11.497 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.876 -2.517 -12.933 1.00 0.00 H new ATOM 0 HG2 GLN A 33 11.185 -2.212 -13.013 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.667 -0.859 -13.999 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.934 1.104 -12.551 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.124 1.618 -11.350 1.00 0.00 H new ATOM 628 N TYR A 34 5.915 -0.403 -12.583 1.00 0.00 N ATOM 629 CA TYR A 34 4.521 -0.814 -12.634 1.00 0.00 C ATOM 630 C TYR A 34 3.763 -0.046 -13.718 1.00 0.00 C ATOM 631 O TYR A 34 2.549 0.132 -13.624 1.00 0.00 O ATOM 632 CB TYR A 34 3.929 -0.463 -11.267 1.00 0.00 C ATOM 633 CG TYR A 34 3.410 0.973 -11.164 1.00 0.00 C ATOM 634 CD1 TYR A 34 4.294 2.012 -10.950 1.00 0.00 C ATOM 635 CD2 TYR A 34 2.059 1.229 -11.285 1.00 0.00 C ATOM 636 CE1 TYR A 34 3.806 3.363 -10.853 1.00 0.00 C ATOM 637 CE2 TYR A 34 1.572 2.581 -11.189 1.00 0.00 C ATOM 638 CZ TYR A 34 2.468 3.581 -10.977 1.00 0.00 C ATOM 639 OH TYR A 34 2.007 4.857 -10.885 1.00 0.00 O ATOM 0 H TYR A 34 6.110 0.367 -11.943 1.00 0.00 H new ATOM 0 HA TYR A 34 4.441 -1.876 -12.864 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.112 -1.150 -11.049 1.00 0.00 H new ATOM 0 HB3 TYR A 34 4.690 -0.619 -10.502 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.351 1.811 -10.855 1.00 0.00 H new ATOM 0 HD2 TYR A 34 1.368 0.416 -11.452 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.486 4.185 -10.686 1.00 0.00 H new ATOM 0 HE2 TYR A 34 0.518 2.796 -11.283 1.00 0.00 H new ATOM 0 HH TYR A 34 1.033 4.862 -10.994 1.00 0.00 H new ATOM 649 N GLU A 35 4.510 0.388 -14.722 1.00 0.00 N ATOM 650 CA GLU A 35 3.922 1.133 -15.824 1.00 0.00 C ATOM 651 C GLU A 35 2.802 0.319 -16.476 1.00 0.00 C ATOM 652 O GLU A 35 2.297 -0.633 -15.886 1.00 0.00 O ATOM 653 CB GLU A 35 4.987 1.522 -16.851 1.00 0.00 C ATOM 654 CG GLU A 35 4.738 2.932 -17.391 1.00 0.00 C ATOM 655 CD GLU A 35 5.353 3.104 -18.781 1.00 0.00 C ATOM 656 OE1 GLU A 35 4.619 3.265 -19.768 1.00 0.00 O ATOM 657 OE2 GLU A 35 6.641 3.067 -18.816 1.00 0.00 O ATOM 0 H GLU A 35 5.516 0.239 -14.796 1.00 0.00 H new ATOM 0 HA GLU A 35 3.492 2.053 -15.428 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.975 1.473 -16.392 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.982 0.807 -17.674 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.666 3.123 -17.438 1.00 0.00 H new ATOM 0 HG3 GLU A 35 5.163 3.667 -16.708 1.00 0.00 H new ATOM 665 N LEU A 36 2.446 0.727 -17.686 1.00 0.00 N ATOM 666 CA LEU A 36 1.395 0.049 -18.424 1.00 0.00 C ATOM 667 C LEU A 36 1.486 -1.457 -18.167 1.00 0.00 C ATOM 668 O LEU A 36 0.469 -2.146 -18.130 1.00 0.00 O ATOM 669 CB LEU A 36 1.454 0.424 -19.907 1.00 0.00 C ATOM 670 CG LEU A 36 2.664 -0.098 -20.683 1.00 0.00 C ATOM 671 CD1 LEU A 36 2.225 -0.956 -21.871 1.00 0.00 C ATOM 672 CD2 LEU A 36 3.579 1.051 -21.113 1.00 0.00 C ATOM 0 H LEU A 36 2.867 1.518 -18.173 1.00 0.00 H new ATOM 0 HA LEU A 36 0.415 0.374 -18.075 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.550 0.054 -20.391 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.437 1.511 -19.987 1.00 0.00 H new ATOM 0 HG LEU A 36 3.244 -0.739 -20.019 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.105 -1.314 -22.406 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.647 -1.807 -21.511 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.610 -0.358 -22.544 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.431 0.651 -21.663 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.025 1.738 -21.752 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.934 1.583 -20.230 1.00 0.00 H new ATOM 684 N LEU A 37 2.716 -1.921 -17.996 1.00 0.00 N ATOM 685 CA LEU A 37 2.953 -3.333 -17.743 1.00 0.00 C ATOM 686 C LEU A 37 2.001 -4.168 -18.603 1.00 0.00 C ATOM 687 O LEU A 37 2.328 -4.518 -19.735 1.00 0.00 O ATOM 688 CB LEU A 37 2.854 -3.633 -16.247 1.00 0.00 C ATOM 689 CG LEU A 37 1.499 -3.351 -15.594 1.00 0.00 C ATOM 690 CD1 LEU A 37 0.510 -4.485 -15.874 1.00 0.00 C ATOM 691 CD2 LEU A 37 1.657 -3.086 -14.096 1.00 0.00 C ATOM 0 H LEU A 37 3.558 -1.345 -18.028 1.00 0.00 H new ATOM 0 HA LEU A 37 3.967 -3.607 -18.033 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.099 -4.684 -16.090 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.614 -3.048 -15.728 1.00 0.00 H new ATOM 0 HG LEU A 37 1.087 -2.446 -16.039 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.445 -4.260 -15.399 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.366 -4.585 -16.950 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.904 -5.419 -15.473 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.679 -2.888 -13.656 1.00 0.00 H new ATOM 0 HD22 LEU A 37 2.101 -3.959 -13.617 1.00 0.00 H new ATOM 0 HD23 LEU A 37 2.304 -2.222 -13.946 1.00 0.00 H new TER 703 LEU A 37