USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 314 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 Set 1.1: A 34 THR OG1 : rot 120:sc= 0.0839 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0.159 USER MOD Set 2.1: A 30 SER OG : rot 50:sc= 0.398 USER MOD Set 2.2: A 32 GLN : amide:sc= -0.798 K(o=-0.4,f=-2.7!) USER MOD Set 3.1: A 25 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 26 ASN : amide:sc= -1.92! K(o=-15!,f=-19) USER MOD Set 3.3: A 28 GLN :FLIP amide:sc= -13! C(o=-18!,f=-15!) USER MOD Single : A 1 CYS N :NH3+ -126:sc= 0.123 (180deg=-1.26) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN :FLIP amide:sc= -0.679 F(o=-3.6,f=-0.68) USER MOD Single : A 10 LYS NZ :NH3+ -160:sc= -0.0085 (180deg=-0.136) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0508 USER MOD Single : A 18 MET CE :methyl 166:sc= -8.84! (180deg=-9.45!) USER MOD Single : A 19 LYS NZ :NH3+ 165:sc=-0.00505 (180deg=-0.126) USER MOD Single : A 22 TYR OH : rot 30:sc= -0.989 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.118) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.931 -0.630 0.517 1.00 1.00 N ATOM 2 CA CYS A 1 2.622 -0.513 -0.798 1.00 1.00 C ATOM 3 C CYS A 1 4.043 -0.011 -0.588 1.00 1.00 C ATOM 4 O CYS A 1 4.402 0.428 0.505 1.00 1.00 O ATOM 5 CB CYS A 1 1.877 0.446 -1.722 1.00 1.00 C ATOM 6 SG CYS A 1 2.271 0.178 -3.457 1.00 1.00 S ATOM 0 H1 CYS A 1 1.549 -1.591 0.624 1.00 1.00 H new ATOM 0 H2 CYS A 1 2.608 -0.440 1.283 1.00 1.00 H new ATOM 0 H3 CYS A 1 1.153 0.059 0.563 1.00 1.00 H new ATOM 0 HA CYS A 1 2.642 -1.499 -1.263 1.00 1.00 H new ATOM 0 HB2 CYS A 1 0.804 0.327 -1.574 1.00 1.00 H new ATOM 0 HB3 CYS A 1 2.125 1.472 -1.451 1.00 1.00 H new ATOM 13 N ALA A 2 4.848 -0.069 -1.641 1.00 1.00 N ATOM 14 CA ALA A 2 6.231 0.387 -1.573 1.00 1.00 C ATOM 15 C ALA A 2 6.605 1.113 -2.858 1.00 1.00 C ATOM 16 O ALA A 2 5.837 1.127 -3.819 1.00 1.00 O ATOM 17 CB ALA A 2 7.164 -0.800 -1.355 1.00 1.00 C ATOM 0 H ALA A 2 4.567 -0.428 -2.554 1.00 1.00 H new ATOM 0 HA ALA A 2 6.334 1.076 -0.734 1.00 1.00 H new ATOM 0 HB1 ALA A 2 8.195 -0.448 -1.306 1.00 1.00 H new ATOM 0 HB2 ALA A 2 6.906 -1.299 -0.421 1.00 1.00 H new ATOM 0 HB3 ALA A 2 7.059 -1.502 -2.182 1.00 1.00 H new ATOM 23 N LYS A 3 7.790 1.710 -2.871 1.00 1.00 N ATOM 24 CA LYS A 3 8.266 2.433 -4.042 1.00 1.00 C ATOM 25 C LYS A 3 9.321 1.611 -4.767 1.00 1.00 C ATOM 26 O LYS A 3 9.619 0.484 -4.370 1.00 1.00 O ATOM 27 CB LYS A 3 8.852 3.780 -3.624 1.00 1.00 C ATOM 28 CG LYS A 3 7.754 4.811 -3.382 1.00 1.00 C ATOM 29 CD LYS A 3 7.086 4.599 -2.026 1.00 1.00 C ATOM 30 CE LYS A 3 7.593 5.605 -0.998 1.00 1.00 C ATOM 31 NZ LYS A 3 6.507 6.529 -0.564 1.00 1.00 N ATOM 0 H LYS A 3 8.439 1.708 -2.084 1.00 1.00 H new ATOM 0 HA LYS A 3 7.426 2.606 -4.715 1.00 1.00 H new ATOM 0 HB2 LYS A 3 9.444 3.656 -2.717 1.00 1.00 H new ATOM 0 HB3 LYS A 3 9.528 4.141 -4.399 1.00 1.00 H new ATOM 0 HG2 LYS A 3 8.177 5.814 -3.429 1.00 1.00 H new ATOM 0 HG3 LYS A 3 7.007 4.743 -4.173 1.00 1.00 H new ATOM 0 HD2 LYS A 3 6.005 4.696 -2.131 1.00 1.00 H new ATOM 0 HD3 LYS A 3 7.283 3.586 -1.675 1.00 1.00 H new ATOM 0 HE2 LYS A 3 7.990 5.075 -0.132 1.00 1.00 H new ATOM 0 HE3 LYS A 3 8.415 6.181 -1.424 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 6.882 7.201 0.135 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 6.146 7.051 -1.388 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 5.734 5.980 -0.136 1.00 1.00 H new ATOM 45 N LYS A 4 9.881 2.174 -5.829 1.00 1.00 N ATOM 46 CA LYS A 4 10.902 1.482 -6.606 1.00 1.00 C ATOM 47 C LYS A 4 12.192 1.364 -5.805 1.00 1.00 C ATOM 48 O LYS A 4 12.568 2.282 -5.076 1.00 1.00 O ATOM 49 CB LYS A 4 11.161 2.234 -7.909 1.00 1.00 C ATOM 50 CG LYS A 4 9.935 2.200 -8.816 1.00 1.00 C ATOM 51 CD LYS A 4 9.770 3.514 -9.575 1.00 1.00 C ATOM 52 CE LYS A 4 8.810 3.354 -10.751 1.00 1.00 C ATOM 53 NZ LYS A 4 9.509 2.810 -11.950 1.00 1.00 N ATOM 0 H LYS A 4 9.647 3.106 -6.172 1.00 1.00 H new ATOM 0 HA LYS A 4 10.545 0.478 -6.838 1.00 1.00 H new ATOM 0 HB2 LYS A 4 11.426 3.268 -7.689 1.00 1.00 H new ATOM 0 HB3 LYS A 4 12.012 1.790 -8.426 1.00 1.00 H new ATOM 0 HG2 LYS A 4 10.027 1.377 -9.525 1.00 1.00 H new ATOM 0 HG3 LYS A 4 9.043 2.008 -8.219 1.00 1.00 H new ATOM 0 HD2 LYS A 4 9.397 4.283 -8.899 1.00 1.00 H new ATOM 0 HD3 LYS A 4 10.741 3.852 -9.938 1.00 1.00 H new ATOM 0 HE2 LYS A 4 7.994 2.688 -10.469 1.00 1.00 H new ATOM 0 HE3 LYS A 4 8.365 4.319 -10.994 1.00 1.00 H new ATOM 0 HZ1 LYS A 4 8.831 2.712 -12.733 1.00 1.00 H new ATOM 0 HZ2 LYS A 4 10.272 3.459 -12.231 1.00 1.00 H new ATOM 0 HZ3 LYS A 4 9.913 1.879 -11.724 1.00 1.00 H new ATOM 67 N ARG A 5 12.866 0.227 -5.945 1.00 1.00 N ATOM 68 CA ARG A 5 14.120 -0.017 -5.238 1.00 1.00 C ATOM 69 C ARG A 5 13.856 -0.360 -3.775 1.00 1.00 C ATOM 70 O ARG A 5 14.763 -0.311 -2.944 1.00 1.00 O ATOM 71 CB ARG A 5 15.017 1.216 -5.326 1.00 1.00 C ATOM 72 CG ARG A 5 14.966 1.842 -6.717 1.00 1.00 C ATOM 73 CD ARG A 5 14.338 3.233 -6.674 1.00 1.00 C ATOM 74 NE ARG A 5 15.095 4.158 -7.514 1.00 1.00 N ATOM 75 CZ ARG A 5 16.117 4.863 -7.037 1.00 1.00 C ATOM 76 NH1 ARG A 5 16.544 4.666 -5.796 1.00 1.00 N ATOM 77 NH2 ARG A 5 16.714 5.767 -7.802 1.00 1.00 N ATOM 0 H ARG A 5 12.564 -0.542 -6.543 1.00 1.00 H new ATOM 0 HA ARG A 5 14.622 -0.863 -5.709 1.00 1.00 H new ATOM 0 HB2 ARG A 5 14.704 1.950 -4.583 1.00 1.00 H new ATOM 0 HB3 ARG A 5 16.044 0.939 -5.087 1.00 1.00 H new ATOM 0 HG2 ARG A 5 15.974 1.908 -7.126 1.00 1.00 H new ATOM 0 HG3 ARG A 5 14.392 1.201 -7.386 1.00 1.00 H new ATOM 0 HD2 ARG A 5 13.304 3.183 -7.016 1.00 1.00 H new ATOM 0 HD3 ARG A 5 14.317 3.598 -5.647 1.00 1.00 H new ATOM 0 HE ARG A 5 14.832 4.266 -8.494 1.00 1.00 H new ATOM 0 HH11 ARG A 5 16.088 3.972 -5.204 1.00 1.00 H new ATOM 0 HH12 ARG A 5 17.328 5.209 -5.434 1.00 1.00 H new ATOM 0 HH21 ARG A 5 16.389 5.922 -8.757 1.00 1.00 H new ATOM 0 HH22 ARG A 5 17.498 6.307 -7.436 1.00 1.00 H new ATOM 91 N ASN A 6 12.610 -0.703 -3.461 1.00 1.00 N ATOM 92 CA ASN A 6 12.229 -1.049 -2.099 1.00 1.00 C ATOM 93 C ASN A 6 12.125 -2.561 -1.942 1.00 1.00 C ATOM 94 O ASN A 6 11.303 -3.205 -2.587 1.00 1.00 O ATOM 95 CB ASN A 6 10.893 -0.405 -1.765 1.00 1.00 C ATOM 96 CG ASN A 6 11.059 1.099 -1.590 1.00 1.00 C ATOM 97 OD1 ASN A 6 11.295 1.800 -2.693 1.00 1.00 O flip ATOM 98 ND2 ASN A 6 10.974 1.618 -0.477 1.00 1.00 N flip ATOM 0 H ASN A 6 11.846 -0.748 -4.135 1.00 1.00 H new ATOM 0 HA ASN A 6 12.994 -0.680 -1.416 1.00 1.00 H new ATOM 0 HB2 ASN A 6 10.175 -0.608 -2.560 1.00 1.00 H new ATOM 0 HB3 ASN A 6 10.490 -0.842 -0.851 1.00 1.00 H new ATOM 0 HD21 ASN A 6 10.791 1.039 0.343 1.00 1.00 H new ATOM 0 HD22 ASN A 6 11.086 2.627 -0.375 1.00 1.00 H new ATOM 105 N TRP A 7 12.959 -3.125 -1.078 1.00 1.00 N ATOM 106 CA TRP A 7 12.955 -4.563 -0.841 1.00 1.00 C ATOM 107 C TRP A 7 11.525 -5.092 -0.787 1.00 1.00 C ATOM 108 O TRP A 7 10.648 -4.480 -0.179 1.00 1.00 O ATOM 109 CB TRP A 7 13.678 -4.875 0.459 1.00 1.00 C ATOM 110 CG TRP A 7 15.138 -5.138 0.251 1.00 1.00 C ATOM 111 CD1 TRP A 7 15.738 -5.611 -0.884 1.00 1.00 C ATOM 112 CD2 TRP A 7 16.190 -4.939 1.212 1.00 1.00 C ATOM 113 NE1 TRP A 7 17.084 -5.709 -0.662 1.00 1.00 N ATOM 114 CE2 TRP A 7 17.394 -5.308 0.603 1.00 1.00 C ATOM 115 CE3 TRP A 7 16.223 -4.485 2.527 1.00 1.00 C ATOM 116 CZ2 TRP A 7 18.607 -5.234 1.267 1.00 1.00 C ATOM 117 CZ3 TRP A 7 17.432 -4.407 3.202 1.00 1.00 C ATOM 118 CH2 TRP A 7 18.616 -4.779 2.576 1.00 1.00 C ATOM 0 H TRP A 7 13.647 -2.609 -0.530 1.00 1.00 H new ATOM 0 HA TRP A 7 13.474 -5.054 -1.664 1.00 1.00 H new ATOM 0 HB2 TRP A 7 13.557 -4.040 1.149 1.00 1.00 H new ATOM 0 HB3 TRP A 7 13.218 -5.745 0.928 1.00 1.00 H new ATOM 0 HD1 TRP A 7 15.232 -5.865 -1.804 1.00 1.00 H new ATOM 0 HE1 TRP A 7 17.763 -6.037 -1.349 1.00 1.00 H new ATOM 0 HE3 TRP A 7 15.308 -4.194 3.021 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 19.524 -5.524 0.776 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 17.454 -4.054 4.223 1.00 1.00 H new ATOM 0 HH2 TRP A 7 19.550 -4.713 3.114 1.00 1.00 H new ATOM 129 N CYS A 8 11.299 -6.237 -1.428 1.00 1.00 N ATOM 130 CA CYS A 8 9.976 -6.856 -1.456 1.00 1.00 C ATOM 131 C CYS A 8 9.914 -8.008 -0.460 1.00 1.00 C ATOM 132 O CYS A 8 10.929 -8.635 -0.158 1.00 1.00 O ATOM 133 CB CYS A 8 9.671 -7.362 -2.865 1.00 1.00 C ATOM 134 SG CYS A 8 8.282 -8.510 -2.902 1.00 1.00 S ATOM 0 H CYS A 8 12.016 -6.755 -1.935 1.00 1.00 H new ATOM 0 HA CYS A 8 9.230 -6.112 -1.176 1.00 1.00 H new ATOM 0 HB2 CYS A 8 9.454 -6.513 -3.513 1.00 1.00 H new ATOM 0 HB3 CYS A 8 10.555 -7.854 -3.270 1.00 1.00 H new ATOM 139 N GLY A 9 8.717 -8.281 0.049 1.00 1.00 N ATOM 140 CA GLY A 9 8.524 -9.359 1.015 1.00 1.00 C ATOM 141 C GLY A 9 7.663 -10.467 0.423 1.00 1.00 C ATOM 142 O GLY A 9 8.168 -11.519 0.033 1.00 1.00 O ATOM 0 H GLY A 9 7.866 -7.772 -0.190 1.00 1.00 H new ATOM 0 HA2 GLY A 9 9.491 -9.764 1.313 1.00 1.00 H new ATOM 0 HA3 GLY A 9 8.051 -8.966 1.915 1.00 1.00 H new ATOM 146 N LYS A 10 6.359 -10.222 0.358 1.00 1.00 N ATOM 147 CA LYS A 10 5.419 -11.196 -0.186 1.00 1.00 C ATOM 148 C LYS A 10 4.011 -10.616 -0.200 1.00 1.00 C ATOM 149 O LYS A 10 3.241 -10.850 -1.132 1.00 1.00 O ATOM 150 CB LYS A 10 5.449 -12.475 0.646 1.00 1.00 C ATOM 151 CG LYS A 10 5.217 -12.178 2.125 1.00 1.00 C ATOM 152 CD LYS A 10 5.047 -13.465 2.928 1.00 1.00 C ATOM 153 CE LYS A 10 6.031 -13.525 4.092 1.00 1.00 C ATOM 154 NZ LYS A 10 7.439 -13.602 3.605 1.00 1.00 N ATOM 0 H LYS A 10 5.927 -9.354 0.676 1.00 1.00 H new ATOM 0 HA LYS A 10 5.712 -11.433 -1.209 1.00 1.00 H new ATOM 0 HB2 LYS A 10 4.684 -13.164 0.287 1.00 1.00 H new ATOM 0 HB3 LYS A 10 6.411 -12.972 0.519 1.00 1.00 H new ATOM 0 HG2 LYS A 10 6.058 -11.608 2.520 1.00 1.00 H new ATOM 0 HG3 LYS A 10 4.329 -11.556 2.239 1.00 1.00 H new ATOM 0 HD2 LYS A 10 4.027 -13.528 3.307 1.00 1.00 H new ATOM 0 HD3 LYS A 10 5.198 -14.326 2.276 1.00 1.00 H new ATOM 0 HE2 LYS A 10 5.909 -12.643 4.721 1.00 1.00 H new ATOM 0 HE3 LYS A 10 5.810 -14.393 4.714 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 8.048 -13.975 4.361 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 7.487 -14.232 2.779 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 7.765 -12.652 3.335 1.00 1.00 H new ATOM 168 N THR A 11 3.680 -9.855 0.838 1.00 1.00 N ATOM 169 CA THR A 11 2.365 -9.235 0.944 1.00 1.00 C ATOM 170 C THR A 11 2.486 -7.722 0.810 1.00 1.00 C ATOM 171 O THR A 11 3.586 -7.193 0.647 1.00 1.00 O ATOM 172 CB THR A 11 1.724 -9.591 2.283 1.00 1.00 C ATOM 173 OG1 THR A 11 0.379 -9.140 2.314 1.00 1.00 O ATOM 174 CG2 THR A 11 2.508 -8.977 3.438 1.00 1.00 C ATOM 0 H THR A 11 4.305 -9.653 1.618 1.00 1.00 H new ATOM 0 HA THR A 11 1.734 -9.611 0.139 1.00 1.00 H new ATOM 0 HB THR A 11 1.740 -10.675 2.394 1.00 1.00 H new ATOM 0 HG1 THR A 11 -0.025 -9.374 3.176 1.00 1.00 H new ATOM 0 HG21 THR A 11 2.033 -9.244 4.382 1.00 1.00 H new ATOM 0 HG22 THR A 11 3.530 -9.356 3.426 1.00 1.00 H new ATOM 0 HG23 THR A 11 2.522 -7.892 3.332 1.00 1.00 H new ATOM 182 N GLU A 12 1.353 -7.032 0.874 1.00 1.00 N ATOM 183 CA GLU A 12 1.330 -5.576 0.755 1.00 1.00 C ATOM 184 C GLU A 12 1.277 -5.168 -0.712 1.00 1.00 C ATOM 185 O GLU A 12 0.509 -4.285 -1.093 1.00 1.00 O ATOM 186 CB GLU A 12 2.565 -4.976 1.421 1.00 1.00 C ATOM 187 CG GLU A 12 2.211 -3.718 2.210 1.00 1.00 C ATOM 188 CD GLU A 12 2.498 -3.927 3.691 1.00 1.00 C ATOM 189 OE1 GLU A 12 2.374 -5.075 4.166 1.00 1.00 O ATOM 190 OE2 GLU A 12 2.849 -2.942 4.374 1.00 1.00 O ATOM 0 H GLU A 12 0.436 -7.457 1.008 1.00 1.00 H new ATOM 0 HA GLU A 12 0.439 -5.198 1.257 1.00 1.00 H new ATOM 0 HB2 GLU A 12 3.015 -5.712 2.087 1.00 1.00 H new ATOM 0 HB3 GLU A 12 3.310 -4.735 0.662 1.00 1.00 H new ATOM 0 HG2 GLU A 12 2.787 -2.872 1.836 1.00 1.00 H new ATOM 0 HG3 GLU A 12 1.158 -3.475 2.067 1.00 1.00 H new ATOM 197 N ASP A 13 2.096 -5.818 -1.534 1.00 1.00 N ATOM 198 CA ASP A 13 2.140 -5.526 -2.963 1.00 1.00 C ATOM 199 C ASP A 13 2.873 -4.216 -3.219 1.00 1.00 C ATOM 200 O ASP A 13 3.038 -3.398 -2.315 1.00 1.00 O ATOM 201 CB ASP A 13 0.723 -5.443 -3.522 1.00 1.00 C ATOM 202 CG ASP A 13 -0.172 -6.476 -2.852 1.00 1.00 C ATOM 203 OD1 ASP A 13 -0.222 -7.626 -3.339 1.00 1.00 O ATOM 204 OD2 ASP A 13 -0.822 -6.135 -1.842 1.00 1.00 O ATOM 0 H ASP A 13 2.739 -6.551 -1.234 1.00 1.00 H new ATOM 0 HA ASP A 13 2.678 -6.331 -3.464 1.00 1.00 H new ATOM 0 HB2 ASP A 13 0.319 -4.443 -3.361 1.00 1.00 H new ATOM 0 HB3 ASP A 13 0.739 -5.610 -4.599 1.00 1.00 H new ATOM 209 N CYS A 14 3.305 -4.021 -4.461 1.00 1.00 N ATOM 210 CA CYS A 14 4.015 -2.807 -4.844 1.00 1.00 C ATOM 211 C CYS A 14 3.055 -1.829 -5.500 1.00 1.00 C ATOM 212 O CYS A 14 1.882 -2.139 -5.711 1.00 1.00 O ATOM 213 CB CYS A 14 5.151 -3.141 -5.806 1.00 1.00 C ATOM 214 SG CYS A 14 6.372 -4.247 -5.077 1.00 1.00 S ATOM 0 H CYS A 14 3.175 -4.690 -5.220 1.00 1.00 H new ATOM 0 HA CYS A 14 4.435 -2.350 -3.948 1.00 1.00 H new ATOM 0 HB2 CYS A 14 4.739 -3.602 -6.704 1.00 1.00 H new ATOM 0 HB3 CYS A 14 5.641 -2.219 -6.118 1.00 1.00 H new ATOM 219 N CYS A 15 3.556 -0.642 -5.815 1.00 1.00 N ATOM 220 CA CYS A 15 2.741 0.391 -6.439 1.00 1.00 C ATOM 221 C CYS A 15 2.913 0.347 -7.952 1.00 1.00 C ATOM 222 O CYS A 15 3.891 0.865 -8.493 1.00 1.00 O ATOM 223 CB CYS A 15 3.139 1.758 -5.891 1.00 1.00 C ATOM 224 SG CYS A 15 2.508 2.035 -4.223 1.00 1.00 S ATOM 0 H CYS A 15 4.525 -0.371 -5.648 1.00 1.00 H new ATOM 0 HA CYS A 15 1.691 0.213 -6.208 1.00 1.00 H new ATOM 0 HB2 CYS A 15 4.226 1.843 -5.885 1.00 1.00 H new ATOM 0 HB3 CYS A 15 2.762 2.537 -6.554 1.00 1.00 H new ATOM 229 N CYS A 16 1.963 -0.290 -8.629 1.00 1.00 N ATOM 230 CA CYS A 16 2.011 -0.420 -10.081 1.00 1.00 C ATOM 231 C CYS A 16 2.593 0.836 -10.713 1.00 1.00 C ATOM 232 O CYS A 16 2.433 1.941 -10.195 1.00 1.00 O ATOM 233 CB CYS A 16 0.616 -0.708 -10.638 1.00 1.00 C ATOM 234 SG CYS A 16 -0.650 0.414 -10.006 1.00 1.00 S ATOM 0 H CYS A 16 1.149 -0.725 -8.194 1.00 1.00 H new ATOM 0 HA CYS A 16 2.661 -1.259 -10.330 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.645 -0.637 -11.725 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.339 -1.733 -10.393 1.00 1.00 H new ATOM 239 N PRO A 17 3.281 0.669 -11.853 1.00 1.00 N ATOM 240 CA PRO A 17 3.474 -0.648 -12.475 1.00 1.00 C ATOM 241 C PRO A 17 4.557 -1.459 -11.773 1.00 1.00 C ATOM 242 O PRO A 17 4.945 -2.530 -12.237 1.00 1.00 O ATOM 243 CB PRO A 17 3.882 -0.321 -13.905 1.00 1.00 C ATOM 244 CG PRO A 17 4.482 1.047 -13.851 1.00 1.00 C ATOM 245 CD PRO A 17 3.926 1.741 -12.627 1.00 1.00 C ATOM 0 HA PRO A 17 2.575 -1.262 -12.416 1.00 1.00 H new ATOM 0 HB2 PRO A 17 4.600 -1.049 -14.284 1.00 1.00 H new ATOM 0 HB3 PRO A 17 3.021 -0.345 -14.573 1.00 1.00 H new ATOM 0 HG2 PRO A 17 5.569 0.987 -13.797 1.00 1.00 H new ATOM 0 HG3 PRO A 17 4.239 1.608 -14.753 1.00 1.00 H new ATOM 0 HD2 PRO A 17 4.716 2.224 -12.052 1.00 1.00 H new ATOM 0 HD3 PRO A 17 3.211 2.517 -12.902 1.00 1.00 H new ATOM 253 N MET A 18 5.039 -0.937 -10.649 1.00 1.00 N ATOM 254 CA MET A 18 6.075 -1.601 -9.874 1.00 1.00 C ATOM 255 C MET A 18 5.584 -2.952 -9.369 1.00 1.00 C ATOM 256 O MET A 18 4.531 -3.045 -8.740 1.00 1.00 O ATOM 257 CB MET A 18 6.467 -0.720 -8.695 1.00 1.00 C ATOM 258 CG MET A 18 7.168 0.552 -9.165 1.00 1.00 C ATOM 259 SD MET A 18 6.546 2.022 -8.331 1.00 1.00 S ATOM 260 CE MET A 18 6.521 1.459 -6.621 1.00 1.00 C ATOM 0 H MET A 18 4.724 -0.050 -10.255 1.00 1.00 H new ATOM 0 HA MET A 18 6.942 -1.766 -10.513 1.00 1.00 H new ATOM 0 HB2 MET A 18 5.578 -0.458 -8.122 1.00 1.00 H new ATOM 0 HB3 MET A 18 7.125 -1.275 -8.026 1.00 1.00 H new ATOM 0 HG2 MET A 18 8.239 0.461 -8.986 1.00 1.00 H new ATOM 0 HG3 MET A 18 7.033 0.663 -10.241 1.00 1.00 H new ATOM 0 HE1 MET A 18 6.401 2.316 -5.958 1.00 1.00 H new ATOM 0 HE2 MET A 18 5.689 0.769 -6.477 1.00 1.00 H new ATOM 0 HE3 MET A 18 7.458 0.951 -6.391 1.00 1.00 H new ATOM 270 N LYS A 19 6.357 -3.996 -9.648 1.00 1.00 N ATOM 271 CA LYS A 19 6.005 -5.345 -9.219 1.00 1.00 C ATOM 272 C LYS A 19 7.203 -6.010 -8.554 1.00 1.00 C ATOM 273 O LYS A 19 8.343 -5.815 -8.975 1.00 1.00 O ATOM 274 CB LYS A 19 5.551 -6.173 -10.418 1.00 1.00 C ATOM 275 CG LYS A 19 6.741 -6.632 -11.256 1.00 1.00 C ATOM 276 CD LYS A 19 7.100 -8.085 -10.957 1.00 1.00 C ATOM 277 CE LYS A 19 6.299 -9.043 -11.834 1.00 1.00 C ATOM 278 NZ LYS A 19 6.798 -9.035 -13.239 1.00 1.00 N ATOM 0 H LYS A 19 7.232 -3.934 -10.169 1.00 1.00 H new ATOM 0 HA LYS A 19 5.188 -5.284 -8.500 1.00 1.00 H new ATOM 0 HB2 LYS A 19 4.990 -7.041 -10.072 1.00 1.00 H new ATOM 0 HB3 LYS A 19 4.874 -5.582 -11.036 1.00 1.00 H new ATOM 0 HG2 LYS A 19 6.507 -6.523 -12.315 1.00 1.00 H new ATOM 0 HG3 LYS A 19 7.600 -5.993 -11.052 1.00 1.00 H new ATOM 0 HD2 LYS A 19 8.166 -8.241 -11.123 1.00 1.00 H new ATOM 0 HD3 LYS A 19 6.906 -8.301 -9.906 1.00 1.00 H new ATOM 0 HE2 LYS A 19 6.365 -10.052 -11.428 1.00 1.00 H new ATOM 0 HE3 LYS A 19 5.246 -8.761 -11.818 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 6.419 -9.860 -13.747 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 6.486 -8.164 -13.713 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 7.837 -9.076 -13.239 1.00 1.00 H new ATOM 292 N CYS A 20 6.942 -6.794 -7.513 1.00 1.00 N ATOM 293 CA CYS A 20 8.009 -7.483 -6.797 1.00 1.00 C ATOM 294 C CYS A 20 8.917 -8.202 -7.786 1.00 1.00 C ATOM 295 O CYS A 20 8.523 -9.194 -8.401 1.00 1.00 O ATOM 296 CB CYS A 20 7.420 -8.477 -5.801 1.00 1.00 C ATOM 297 SG CYS A 20 6.996 -7.698 -4.232 1.00 1.00 S ATOM 0 H CYS A 20 6.005 -6.967 -7.148 1.00 1.00 H new ATOM 0 HA CYS A 20 8.597 -6.749 -6.247 1.00 1.00 H new ATOM 0 HB2 CYS A 20 6.528 -8.934 -6.230 1.00 1.00 H new ATOM 0 HB3 CYS A 20 8.136 -9.280 -5.624 1.00 1.00 H new ATOM 302 N VAL A 21 10.130 -7.688 -7.939 1.00 1.00 N ATOM 303 CA VAL A 21 11.103 -8.267 -8.857 1.00 1.00 C ATOM 304 C VAL A 21 12.161 -9.041 -8.084 1.00 1.00 C ATOM 305 O VAL A 21 12.317 -8.860 -6.876 1.00 1.00 O ATOM 306 CB VAL A 21 11.758 -7.159 -9.680 1.00 1.00 C ATOM 307 CG1 VAL A 21 12.743 -7.745 -10.687 1.00 1.00 C ATOM 308 CG2 VAL A 21 10.693 -6.332 -10.397 1.00 1.00 C ATOM 0 H VAL A 21 10.465 -6.866 -7.436 1.00 1.00 H new ATOM 0 HA VAL A 21 10.591 -8.956 -9.529 1.00 1.00 H new ATOM 0 HB VAL A 21 12.309 -6.507 -9.002 1.00 1.00 H new ATOM 0 HG11 VAL A 21 13.198 -6.939 -11.262 1.00 1.00 H new ATOM 0 HG12 VAL A 21 13.520 -8.296 -10.157 1.00 1.00 H new ATOM 0 HG13 VAL A 21 12.216 -8.419 -11.362 1.00 1.00 H new ATOM 0 HG21 VAL A 21 11.174 -5.546 -10.980 1.00 1.00 H new ATOM 0 HG22 VAL A 21 10.118 -6.977 -11.062 1.00 1.00 H new ATOM 0 HG23 VAL A 21 10.026 -5.882 -9.662 1.00 1.00 H new ATOM 318 N TYR A 22 12.881 -9.911 -8.782 1.00 1.00 N ATOM 319 CA TYR A 22 13.919 -10.723 -8.158 1.00 1.00 C ATOM 320 C TYR A 22 15.297 -10.252 -8.603 1.00 1.00 C ATOM 321 O TYR A 22 15.509 -9.939 -9.774 1.00 1.00 O ATOM 322 CB TYR A 22 13.722 -12.187 -8.538 1.00 1.00 C ATOM 323 CG TYR A 22 14.403 -13.139 -7.586 1.00 1.00 C ATOM 324 CD1 TYR A 22 15.780 -13.119 -7.450 1.00 1.00 C ATOM 325 CD2 TYR A 22 13.649 -14.034 -6.847 1.00 1.00 C ATOM 326 CE1 TYR A 22 16.402 -13.995 -6.575 1.00 1.00 C ATOM 327 CE2 TYR A 22 14.273 -14.909 -5.973 1.00 1.00 C ATOM 328 CZ TYR A 22 15.645 -14.886 -5.841 1.00 1.00 C ATOM 329 OH TYR A 22 16.263 -15.756 -4.973 1.00 1.00 O ATOM 0 H TYR A 22 12.765 -10.073 -9.782 1.00 1.00 H new ATOM 0 HA TYR A 22 13.848 -10.618 -7.075 1.00 1.00 H new ATOM 0 HB2 TYR A 22 12.655 -12.409 -8.565 1.00 1.00 H new ATOM 0 HB3 TYR A 22 14.107 -12.351 -9.544 1.00 1.00 H new ATOM 0 HD1 TYR A 22 16.370 -12.421 -8.026 1.00 1.00 H new ATOM 0 HD2 TYR A 22 12.574 -14.050 -6.952 1.00 1.00 H new ATOM 0 HE1 TYR A 22 17.477 -13.981 -6.467 1.00 1.00 H new ATOM 0 HE2 TYR A 22 13.686 -15.608 -5.396 1.00 1.00 H new ATOM 0 HH TYR A 22 17.084 -15.347 -4.629 1.00 1.00 H new ATOM 339 N ALA A 23 16.233 -10.204 -7.661 1.00 1.00 N ATOM 340 CA ALA A 23 17.594 -9.772 -7.958 1.00 1.00 C ATOM 341 C ALA A 23 18.501 -10.988 -8.154 1.00 1.00 C ATOM 342 O ALA A 23 18.421 -11.666 -9.178 1.00 1.00 O ATOM 343 CB ALA A 23 18.112 -8.883 -6.828 1.00 1.00 C ATOM 0 H ALA A 23 16.074 -10.459 -6.686 1.00 1.00 H new ATOM 0 HA ALA A 23 17.595 -9.194 -8.882 1.00 1.00 H new ATOM 0 HB1 ALA A 23 19.129 -8.563 -7.054 1.00 1.00 H new ATOM 0 HB2 ALA A 23 17.469 -8.008 -6.730 1.00 1.00 H new ATOM 0 HB3 ALA A 23 18.108 -9.443 -5.893 1.00 1.00 H new ATOM 349 N TRP A 24 19.357 -11.269 -7.172 1.00 1.00 N ATOM 350 CA TRP A 24 20.264 -12.410 -7.249 1.00 1.00 C ATOM 351 C TRP A 24 20.689 -12.828 -5.851 1.00 1.00 C ATOM 352 O TRP A 24 20.275 -13.873 -5.350 1.00 1.00 O ATOM 353 CB TRP A 24 21.489 -12.063 -8.092 1.00 1.00 C ATOM 354 CG TRP A 24 21.786 -10.593 -8.127 1.00 1.00 C ATOM 355 CD1 TRP A 24 21.046 -9.620 -8.741 1.00 1.00 C ATOM 356 CD2 TRP A 24 22.915 -9.926 -7.527 1.00 1.00 C ATOM 357 NE1 TRP A 24 21.656 -8.412 -8.545 1.00 1.00 N ATOM 358 CE2 TRP A 24 22.794 -8.560 -7.812 1.00 1.00 C ATOM 359 CE3 TRP A 24 24.012 -10.351 -6.777 1.00 1.00 C ATOM 360 CZ2 TRP A 24 23.723 -7.631 -7.375 1.00 1.00 C ATOM 361 CZ3 TRP A 24 24.949 -9.426 -6.335 1.00 1.00 C ATOM 362 CH2 TRP A 24 24.805 -8.077 -6.633 1.00 1.00 C ATOM 0 H TRP A 24 19.440 -10.722 -6.315 1.00 1.00 H new ATOM 0 HA TRP A 24 19.743 -13.241 -7.725 1.00 1.00 H new ATOM 0 HB2 TRP A 24 22.356 -12.593 -7.697 1.00 1.00 H new ATOM 0 HB3 TRP A 24 21.334 -12.420 -9.110 1.00 1.00 H new ATOM 0 HD1 TRP A 24 20.130 -9.780 -9.291 1.00 1.00 H new ATOM 0 HE1 TRP A 24 21.306 -7.522 -8.899 1.00 1.00 H new ATOM 0 HE3 TRP A 24 24.132 -11.398 -6.540 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 23.607 -6.583 -7.607 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 25.797 -9.758 -5.755 1.00 1.00 H new ATOM 0 HH2 TRP A 24 25.543 -7.370 -6.283 1.00 1.00 H new ATOM 373 N TYR A 25 21.511 -11.999 -5.219 1.00 1.00 N ATOM 374 CA TYR A 25 21.990 -12.268 -3.875 1.00 1.00 C ATOM 375 C TYR A 25 20.987 -11.751 -2.845 1.00 1.00 C ATOM 376 O TYR A 25 21.296 -11.654 -1.657 1.00 1.00 O ATOM 377 CB TYR A 25 23.353 -11.609 -3.673 1.00 1.00 C ATOM 378 CG TYR A 25 23.263 -10.192 -3.156 1.00 1.00 C ATOM 379 CD1 TYR A 25 22.744 -9.191 -3.960 1.00 1.00 C ATOM 380 CD2 TYR A 25 23.700 -9.893 -1.877 1.00 1.00 C ATOM 381 CE1 TYR A 25 22.663 -7.893 -3.484 1.00 1.00 C ATOM 382 CE2 TYR A 25 23.618 -8.594 -1.403 1.00 1.00 C ATOM 383 CZ TYR A 25 23.101 -7.600 -2.209 1.00 1.00 C ATOM 384 OH TYR A 25 23.020 -6.310 -1.737 1.00 1.00 O ATOM 0 H TYR A 25 21.860 -11.129 -5.622 1.00 1.00 H new ATOM 0 HA TYR A 25 22.096 -13.344 -3.741 1.00 1.00 H new ATOM 0 HB2 TYR A 25 23.937 -12.207 -2.974 1.00 1.00 H new ATOM 0 HB3 TYR A 25 23.892 -11.609 -4.620 1.00 1.00 H new ATOM 0 HD1 TYR A 25 22.402 -9.423 -4.958 1.00 1.00 H new ATOM 0 HD2 TYR A 25 24.105 -10.673 -1.249 1.00 1.00 H new ATOM 0 HE1 TYR A 25 22.258 -7.112 -4.110 1.00 1.00 H new ATOM 0 HE2 TYR A 25 23.958 -8.360 -0.405 1.00 1.00 H new ATOM 0 HH TYR A 25 23.369 -6.274 -0.822 1.00 1.00 H new ATOM 394 N ASN A 26 19.786 -11.420 -3.311 1.00 1.00 N ATOM 395 CA ASN A 26 18.734 -10.910 -2.442 1.00 1.00 C ATOM 396 C ASN A 26 17.380 -11.425 -2.906 1.00 1.00 C ATOM 397 O ASN A 26 16.694 -10.771 -3.690 1.00 1.00 O ATOM 398 CB ASN A 26 18.737 -9.384 -2.459 1.00 1.00 C ATOM 399 CG ASN A 26 19.470 -8.840 -1.241 1.00 1.00 C ATOM 400 OD1 ASN A 26 19.211 -9.255 -0.112 1.00 1.00 O ATOM 401 ND2 ASN A 26 20.387 -7.910 -1.472 1.00 1.00 N ATOM 0 H ASN A 26 19.518 -11.497 -4.292 1.00 1.00 H new ATOM 0 HA ASN A 26 18.919 -11.257 -1.425 1.00 1.00 H new ATOM 0 HB2 ASN A 26 19.216 -9.025 -3.370 1.00 1.00 H new ATOM 0 HB3 ASN A 26 17.712 -9.012 -2.470 1.00 1.00 H new ATOM 0 HD21 ASN A 26 20.912 -7.508 -0.696 1.00 1.00 H new ATOM 0 HD22 ASN A 26 20.567 -7.597 -2.426 1.00 1.00 H new ATOM 408 N GLU A 27 17.002 -12.601 -2.424 1.00 1.00 N ATOM 409 CA GLU A 27 15.727 -13.207 -2.793 1.00 1.00 C ATOM 410 C GLU A 27 14.571 -12.297 -2.393 1.00 1.00 C ATOM 411 O GLU A 27 13.467 -12.411 -2.924 1.00 1.00 O ATOM 412 CB GLU A 27 15.577 -14.566 -2.117 1.00 1.00 C ATOM 413 CG GLU A 27 14.340 -15.302 -2.626 1.00 1.00 C ATOM 414 CD GLU A 27 14.021 -16.486 -1.725 1.00 1.00 C ATOM 415 OE1 GLU A 27 14.953 -17.246 -1.387 1.00 1.00 O ATOM 416 OE2 GLU A 27 12.839 -16.653 -1.356 1.00 1.00 O ATOM 0 H GLU A 27 17.560 -13.156 -1.775 1.00 1.00 H new ATOM 0 HA GLU A 27 15.708 -13.344 -3.874 1.00 1.00 H new ATOM 0 HB2 GLU A 27 16.465 -15.169 -2.305 1.00 1.00 H new ATOM 0 HB3 GLU A 27 15.505 -14.432 -1.038 1.00 1.00 H new ATOM 0 HG2 GLU A 27 13.490 -14.620 -2.657 1.00 1.00 H new ATOM 0 HG3 GLU A 27 14.508 -15.648 -3.646 1.00 1.00 H new ATOM 423 N GLN A 28 14.833 -11.393 -1.453 1.00 1.00 N ATOM 424 CA GLN A 28 13.816 -10.462 -0.981 1.00 1.00 C ATOM 425 C GLN A 28 13.354 -9.556 -2.117 1.00 1.00 C ATOM 426 O GLN A 28 12.342 -8.865 -2.001 1.00 1.00 O ATOM 427 CB GLN A 28 14.381 -9.623 0.160 1.00 1.00 C ATOM 428 CG GLN A 28 15.535 -8.744 -0.315 1.00 1.00 C ATOM 429 CD GLN A 28 16.138 -7.987 0.861 1.00 1.00 C ATOM 430 OE1 GLN A 28 15.282 -7.419 1.703 1.00 1.00 O flip ATOM 431 NE2 GLN A 28 17.359 -7.918 1.007 1.00 1.00 N flip ATOM 0 H GLN A 28 15.742 -11.286 -1.004 1.00 1.00 H new ATOM 0 HA GLN A 28 12.957 -11.029 -0.621 1.00 1.00 H new ATOM 0 HB2 GLN A 28 13.593 -8.997 0.578 1.00 1.00 H new ATOM 0 HB3 GLN A 28 14.726 -10.278 0.960 1.00 1.00 H new ATOM 0 HG2 GLN A 28 16.299 -9.359 -0.791 1.00 1.00 H new ATOM 0 HG3 GLN A 28 15.179 -8.039 -1.067 1.00 1.00 H new ATOM 0 HE21 GLN A 28 17.979 -8.370 0.335 1.00 1.00 H new ATOM 0 HE22 GLN A 28 17.750 -7.409 1.800 1.00 1.00 H new ATOM 440 N GLY A 29 14.099 -9.568 -3.219 1.00 1.00 N ATOM 441 CA GLY A 29 13.767 -8.752 -4.383 1.00 1.00 C ATOM 442 C GLY A 29 13.396 -7.336 -3.966 1.00 1.00 C ATOM 443 O GLY A 29 13.741 -6.889 -2.874 1.00 1.00 O ATOM 0 H GLY A 29 14.939 -10.136 -3.330 1.00 1.00 H new ATOM 0 HA2 GLY A 29 14.616 -8.724 -5.066 1.00 1.00 H new ATOM 0 HA3 GLY A 29 12.937 -9.205 -4.925 1.00 1.00 H new ATOM 447 N SER A 30 12.688 -6.636 -4.846 1.00 1.00 N ATOM 448 CA SER A 30 12.262 -5.267 -4.575 1.00 1.00 C ATOM 449 C SER A 30 11.281 -4.789 -5.634 1.00 1.00 C ATOM 450 O SER A 30 11.262 -5.294 -6.755 1.00 1.00 O ATOM 451 CB SER A 30 13.465 -4.335 -4.531 1.00 1.00 C ATOM 452 OG SER A 30 14.406 -4.692 -5.533 1.00 1.00 O ATOM 0 H SER A 30 12.396 -6.995 -5.755 1.00 1.00 H new ATOM 0 HA SER A 30 11.765 -5.254 -3.605 1.00 1.00 H new ATOM 0 HB2 SER A 30 13.140 -3.305 -4.679 1.00 1.00 H new ATOM 0 HB3 SER A 30 13.935 -4.383 -3.549 1.00 1.00 H new ATOM 0 HG SER A 30 13.949 -4.777 -6.396 1.00 1.00 H new ATOM 458 N CYS A 31 10.471 -3.807 -5.266 1.00 1.00 N ATOM 459 CA CYS A 31 9.481 -3.245 -6.171 1.00 1.00 C ATOM 460 C CYS A 31 10.167 -2.564 -7.345 1.00 1.00 C ATOM 461 O CYS A 31 10.852 -1.555 -7.176 1.00 1.00 O ATOM 462 CB CYS A 31 8.613 -2.242 -5.419 1.00 1.00 C ATOM 463 SG CYS A 31 7.647 -3.014 -4.108 1.00 1.00 S ATOM 0 H CYS A 31 10.481 -3.381 -4.339 1.00 1.00 H new ATOM 0 HA CYS A 31 8.852 -4.049 -6.555 1.00 1.00 H new ATOM 0 HB2 CYS A 31 9.248 -1.467 -4.990 1.00 1.00 H new ATOM 0 HB3 CYS A 31 7.940 -1.751 -6.121 1.00 1.00 H new ATOM 468 N GLN A 32 9.982 -3.120 -8.535 1.00 1.00 N ATOM 469 CA GLN A 32 10.584 -2.563 -9.739 1.00 1.00 C ATOM 470 C GLN A 32 9.655 -2.755 -10.929 1.00 1.00 C ATOM 471 O GLN A 32 9.154 -3.855 -11.167 1.00 1.00 O ATOM 472 CB GLN A 32 11.929 -3.231 -10.010 1.00 1.00 C ATOM 473 CG GLN A 32 12.963 -2.823 -8.964 1.00 1.00 C ATOM 474 CD GLN A 32 14.056 -3.879 -8.857 1.00 1.00 C ATOM 475 OE1 GLN A 32 13.806 -5.004 -8.422 1.00 1.00 O ATOM 476 NE2 GLN A 32 15.270 -3.517 -9.254 1.00 1.00 N ATOM 0 H GLN A 32 9.420 -3.956 -8.692 1.00 1.00 H new ATOM 0 HA GLN A 32 10.745 -1.495 -9.589 1.00 1.00 H new ATOM 0 HB2 GLN A 32 11.809 -4.314 -10.004 1.00 1.00 H new ATOM 0 HB3 GLN A 32 12.283 -2.955 -11.003 1.00 1.00 H new ATOM 0 HG2 GLN A 32 13.402 -1.862 -9.233 1.00 1.00 H new ATOM 0 HG3 GLN A 32 12.479 -2.693 -7.996 1.00 1.00 H new ATOM 0 HE21 GLN A 32 15.431 -2.574 -9.608 1.00 1.00 H new ATOM 0 HE22 GLN A 32 16.042 -4.182 -9.205 1.00 1.00 H new ATOM 485 N SER A 33 9.427 -1.680 -11.673 1.00 1.00 N ATOM 486 CA SER A 33 8.558 -1.729 -12.840 1.00 1.00 C ATOM 487 C SER A 33 9.050 -2.790 -13.813 1.00 1.00 C ATOM 488 O SER A 33 10.149 -3.322 -13.663 1.00 1.00 O ATOM 489 CB SER A 33 8.533 -0.369 -13.524 1.00 1.00 C ATOM 490 OG SER A 33 9.702 -0.193 -14.311 1.00 1.00 O ATOM 0 H SER A 33 9.833 -0.763 -11.488 1.00 1.00 H new ATOM 0 HA SER A 33 7.548 -1.985 -12.519 1.00 1.00 H new ATOM 0 HB2 SER A 33 7.647 -0.287 -14.153 1.00 1.00 H new ATOM 0 HB3 SER A 33 8.467 0.421 -12.776 1.00 1.00 H new ATOM 0 HG SER A 33 9.674 0.684 -14.747 1.00 1.00 H new ATOM 496 N THR A 34 8.231 -3.092 -14.812 1.00 1.00 N ATOM 497 CA THR A 34 8.583 -4.089 -15.812 1.00 1.00 C ATOM 498 C THR A 34 7.926 -3.758 -17.147 1.00 1.00 C ATOM 499 O THR A 34 6.912 -3.060 -17.192 1.00 1.00 O ATOM 500 CB THR A 34 8.140 -5.473 -15.347 1.00 1.00 C ATOM 501 OG1 THR A 34 6.725 -5.526 -15.261 1.00 1.00 O ATOM 502 CG2 THR A 34 8.759 -5.819 -13.995 1.00 1.00 C ATOM 0 H THR A 34 7.318 -2.660 -14.951 1.00 1.00 H new ATOM 0 HA THR A 34 9.665 -4.084 -15.942 1.00 1.00 H new ATOM 0 HB THR A 34 8.484 -6.205 -16.078 1.00 1.00 H new ATOM 0 HG1 THR A 34 6.386 -6.219 -15.865 1.00 1.00 H new ATOM 0 HG21 THR A 34 8.427 -6.810 -13.686 1.00 1.00 H new ATOM 0 HG22 THR A 34 9.846 -5.810 -14.079 1.00 1.00 H new ATOM 0 HG23 THR A 34 8.446 -5.084 -13.253 1.00 1.00 H new ATOM 510 N ILE A 35 8.504 -4.264 -18.235 1.00 1.00 N ATOM 511 CA ILE A 35 7.964 -4.021 -19.568 1.00 1.00 C ATOM 512 C ILE A 35 6.550 -4.574 -19.668 1.00 1.00 C ATOM 513 O ILE A 35 5.678 -3.968 -20.289 1.00 1.00 O ATOM 514 CB ILE A 35 8.850 -4.666 -20.625 1.00 1.00 C ATOM 515 CG1 ILE A 35 10.324 -4.472 -20.277 1.00 1.00 C ATOM 516 CG2 ILE A 35 8.548 -4.083 -22.000 1.00 1.00 C ATOM 517 CD1 ILE A 35 11.025 -5.812 -20.066 1.00 1.00 C ATOM 0 H ILE A 35 9.344 -4.843 -18.218 1.00 1.00 H new ATOM 0 HA ILE A 35 7.938 -2.945 -19.742 1.00 1.00 H new ATOM 0 HB ILE A 35 8.638 -5.735 -20.648 1.00 1.00 H new ATOM 0 HG12 ILE A 35 10.819 -3.922 -21.077 1.00 1.00 H new ATOM 0 HG13 ILE A 35 10.410 -3.868 -19.374 1.00 1.00 H new ATOM 0 HG21 ILE A 35 9.190 -4.555 -22.744 1.00 1.00 H new ATOM 0 HG22 ILE A 35 7.504 -4.268 -22.252 1.00 1.00 H new ATOM 0 HG23 ILE A 35 8.734 -3.009 -21.989 1.00 1.00 H new ATOM 0 HD11 ILE A 35 12.073 -5.640 -19.820 1.00 1.00 H new ATOM 0 HD12 ILE A 35 10.544 -6.350 -19.249 1.00 1.00 H new ATOM 0 HD13 ILE A 35 10.959 -6.405 -20.979 1.00 1.00 H new ATOM 529 N SER A 36 6.330 -5.726 -19.047 1.00 1.00 N ATOM 530 CA SER A 36 5.019 -6.356 -19.056 1.00 1.00 C ATOM 531 C SER A 36 4.023 -5.457 -18.341 1.00 1.00 C ATOM 532 O SER A 36 2.831 -5.457 -18.650 1.00 1.00 O ATOM 533 CB SER A 36 5.090 -7.712 -18.365 1.00 1.00 C ATOM 534 OG SER A 36 5.053 -7.551 -16.954 1.00 1.00 O ATOM 0 H SER A 36 7.043 -6.242 -18.531 1.00 1.00 H new ATOM 0 HA SER A 36 4.695 -6.505 -20.086 1.00 1.00 H new ATOM 0 HB2 SER A 36 4.257 -8.336 -18.688 1.00 1.00 H new ATOM 0 HB3 SER A 36 6.006 -8.228 -18.655 1.00 1.00 H new ATOM 0 HG SER A 36 5.098 -8.430 -16.523 1.00 1.00 H new ATOM 540 N ALA A 37 4.530 -4.680 -17.387 1.00 1.00 N ATOM 541 CA ALA A 37 3.701 -3.758 -16.623 1.00 1.00 C ATOM 542 C ALA A 37 3.108 -2.704 -17.547 1.00 1.00 C ATOM 543 O ALA A 37 2.136 -2.033 -17.200 1.00 1.00 O ATOM 544 CB ALA A 37 4.538 -3.087 -15.537 1.00 1.00 C ATOM 0 H ALA A 37 5.516 -4.673 -17.126 1.00 1.00 H new ATOM 0 HA ALA A 37 2.889 -4.314 -16.154 1.00 1.00 H new ATOM 0 HB1 ALA A 37 3.912 -2.398 -14.969 1.00 1.00 H new ATOM 0 HB2 ALA A 37 4.942 -3.847 -14.868 1.00 1.00 H new ATOM 0 HB3 ALA A 37 5.358 -2.536 -15.998 1.00 1.00 H new ATOM 550 N LEU A 38 3.698 -2.567 -18.730 1.00 1.00 N ATOM 551 CA LEU A 38 3.234 -1.602 -19.715 1.00 1.00 C ATOM 552 C LEU A 38 1.809 -1.929 -20.134 1.00 1.00 C ATOM 553 O LEU A 38 0.990 -1.034 -20.341 1.00 1.00 O ATOM 554 CB LEU A 38 4.155 -1.626 -20.930 1.00 1.00 C ATOM 555 CG LEU A 38 5.554 -1.133 -20.574 1.00 1.00 C ATOM 556 CD1 LEU A 38 6.526 -1.398 -21.719 1.00 1.00 C ATOM 557 CD2 LEU A 38 5.525 0.354 -20.232 1.00 1.00 C ATOM 0 H LEU A 38 4.503 -3.117 -19.029 1.00 1.00 H new ATOM 0 HA LEU A 38 3.250 -0.605 -19.274 1.00 1.00 H new ATOM 0 HB2 LEU A 38 4.214 -2.640 -21.325 1.00 1.00 H new ATOM 0 HB3 LEU A 38 3.736 -1.001 -21.719 1.00 1.00 H new ATOM 0 HG LEU A 38 5.898 -1.683 -19.698 1.00 1.00 H new ATOM 0 HD11 LEU A 38 7.518 -1.039 -21.445 1.00 1.00 H new ATOM 0 HD12 LEU A 38 6.570 -2.469 -21.918 1.00 1.00 H new ATOM 0 HD13 LEU A 38 6.186 -0.876 -22.613 1.00 1.00 H new ATOM 0 HD21 LEU A 38 6.531 0.689 -19.980 1.00 1.00 H new ATOM 0 HD22 LEU A 38 5.159 0.918 -21.090 1.00 1.00 H new ATOM 0 HD23 LEU A 38 4.864 0.519 -19.381 1.00 1.00 H new ATOM 569 N TRP A 39 1.517 -3.220 -20.249 1.00 1.00 N ATOM 570 CA TRP A 39 0.186 -3.673 -20.633 1.00 1.00 C ATOM 571 C TRP A 39 -0.827 -3.207 -19.598 1.00 1.00 C ATOM 572 O TRP A 39 -2.021 -3.099 -19.881 1.00 1.00 O ATOM 573 CB TRP A 39 0.162 -5.196 -20.746 1.00 1.00 C ATOM 574 CG TRP A 39 1.471 -5.764 -21.210 1.00 1.00 C ATOM 575 CD1 TRP A 39 1.970 -7.007 -20.931 1.00 1.00 C ATOM 576 CD2 TRP A 39 2.455 -5.108 -22.037 1.00 1.00 C ATOM 577 NE1 TRP A 39 3.189 -7.138 -21.537 1.00 1.00 N ATOM 578 CE2 TRP A 39 3.516 -6.005 -22.217 1.00 1.00 C ATOM 579 CE3 TRP A 39 2.540 -3.852 -22.640 1.00 1.00 C ATOM 580 CZ2 TRP A 39 4.635 -5.681 -22.968 1.00 1.00 C ATOM 581 CZ3 TRP A 39 3.657 -3.521 -23.394 1.00 1.00 C ATOM 582 CH2 TRP A 39 4.697 -4.429 -23.557 1.00 1.00 C ATOM 0 H TRP A 39 2.186 -3.972 -20.081 1.00 1.00 H new ATOM 0 HA TRP A 39 -0.072 -3.249 -21.603 1.00 1.00 H new ATOM 0 HB2 TRP A 39 -0.091 -5.624 -19.776 1.00 1.00 H new ATOM 0 HB3 TRP A 39 -0.624 -5.492 -21.440 1.00 1.00 H new ATOM 0 HD1 TRP A 39 1.482 -7.761 -20.331 1.00 1.00 H new ATOM 0 HE1 TRP A 39 3.774 -7.972 -21.486 1.00 1.00 H new ATOM 0 HE3 TRP A 39 1.738 -3.139 -22.520 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 5.441 -6.389 -23.091 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 3.719 -2.548 -23.859 1.00 1.00 H new ATOM 0 HH2 TRP A 39 5.559 -4.156 -24.147 1.00 1.00 H new ATOM 593 N LYS A 40 -0.334 -2.923 -18.398 1.00 1.00 N ATOM 594 CA LYS A 40 -1.174 -2.454 -17.303 1.00 1.00 C ATOM 595 C LYS A 40 -0.547 -1.220 -16.669 1.00 1.00 C ATOM 596 O LYS A 40 -0.560 -1.059 -15.449 1.00 1.00 O ATOM 597 CB LYS A 40 -1.332 -3.554 -16.257 1.00 1.00 C ATOM 598 CG LYS A 40 0.027 -4.059 -15.775 1.00 1.00 C ATOM 599 CD LYS A 40 -0.128 -5.241 -14.822 1.00 1.00 C ATOM 600 CE LYS A 40 -0.346 -4.770 -13.387 1.00 1.00 C ATOM 601 NZ LYS A 40 0.783 -5.182 -12.505 1.00 1.00 N ATOM 0 H LYS A 40 0.653 -3.011 -18.158 1.00 1.00 H new ATOM 0 HA LYS A 40 -2.158 -2.196 -17.693 1.00 1.00 H new ATOM 0 HB2 LYS A 40 -1.903 -3.174 -15.410 1.00 1.00 H new ATOM 0 HB3 LYS A 40 -1.901 -4.382 -16.680 1.00 1.00 H new ATOM 0 HG2 LYS A 40 0.632 -4.356 -16.632 1.00 1.00 H new ATOM 0 HG3 LYS A 40 0.560 -3.252 -15.273 1.00 1.00 H new ATOM 0 HD2 LYS A 40 -0.970 -5.857 -15.137 1.00 1.00 H new ATOM 0 HD3 LYS A 40 0.762 -5.869 -14.870 1.00 1.00 H new ATOM 0 HE2 LYS A 40 -0.447 -3.685 -13.369 1.00 1.00 H new ATOM 0 HE3 LYS A 40 -1.279 -5.183 -13.004 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 0.606 -4.848 -11.536 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 0.862 -6.219 -12.504 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 1.669 -4.767 -12.858 1.00 1.00 H new ATOM 615 N LYS A 41 0.012 -0.354 -17.511 1.00 1.00 N ATOM 616 CA LYS A 41 0.659 0.867 -17.043 1.00 1.00 C ATOM 617 C LYS A 41 -0.167 1.527 -15.945 1.00 1.00 C ATOM 618 O LYS A 41 -1.251 2.054 -16.196 1.00 1.00 O ATOM 619 CB LYS A 41 0.855 1.837 -18.204 1.00 1.00 C ATOM 620 CG LYS A 41 2.182 2.581 -18.079 1.00 1.00 C ATOM 621 CD LYS A 41 2.891 2.685 -19.426 1.00 1.00 C ATOM 622 CE LYS A 41 4.336 3.145 -19.256 1.00 1.00 C ATOM 623 NZ LYS A 41 4.890 3.678 -20.533 1.00 1.00 N ATOM 0 H LYS A 41 0.029 -0.477 -18.523 1.00 1.00 H new ATOM 0 HA LYS A 41 1.633 0.603 -16.632 1.00 1.00 H new ATOM 0 HB2 LYS A 41 0.828 1.291 -19.147 1.00 1.00 H new ATOM 0 HB3 LYS A 41 0.034 2.553 -18.227 1.00 1.00 H new ATOM 0 HG2 LYS A 41 2.005 3.580 -17.681 1.00 1.00 H new ATOM 0 HG3 LYS A 41 2.825 2.064 -17.367 1.00 1.00 H new ATOM 0 HD2 LYS A 41 2.871 1.716 -19.926 1.00 1.00 H new ATOM 0 HD3 LYS A 41 2.357 3.386 -20.068 1.00 1.00 H new ATOM 0 HE2 LYS A 41 4.386 3.915 -18.486 1.00 1.00 H new ATOM 0 HE3 LYS A 41 4.947 2.310 -18.912 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 5.920 3.792 -20.444 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 4.680 3.015 -21.306 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 4.457 4.600 -20.741 1.00 1.00 H new ATOM 637 N CYS A 42 0.362 1.491 -14.730 1.00 1.00 N ATOM 638 CA CYS A 42 -0.302 2.081 -13.572 1.00 1.00 C ATOM 639 C CYS A 42 -0.606 3.553 -13.824 1.00 1.00 C ATOM 640 O CYS A 42 -1.639 3.847 -14.463 1.00 0.00 O ATOM 641 CB CYS A 42 0.601 1.934 -12.356 1.00 1.00 C ATOM 642 SG CYS A 42 -0.254 2.239 -10.798 1.00 1.00 S ATOM 643 OXT CYS A 42 0.190 4.409 -13.384 1.00 0.00 O ATOM 0 H CYS A 42 1.259 1.055 -14.518 1.00 1.00 H new ATOM 0 HA CYS A 42 -1.245 1.564 -13.395 1.00 1.00 H new ATOM 0 HB2 CYS A 42 1.021 0.928 -12.342 1.00 1.00 H new ATOM 0 HB3 CYS A 42 1.437 2.627 -12.446 1.00 1.00 H new TER 648 CYS A 42