USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 325 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 22 TYR OH : rot 143:sc= -2.25! USER MOD Set 1.2: A 27 GLN : amide:sc= -2.32! C(o=-4.6!,f=-12!) USER MOD Single : A 1 CYS N :NH3+ -153:sc= 0.481 (180deg=0.224) USER MOD Single : A 3 SER OG : rot 180:sc= -0.298 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 172:sc= -1.33 (180deg=-1.5) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -4.77! C(o=-4.8!,f=-4.5!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0.2 K(o=0.2,f=-3!) USER MOD Single : A 28 GLN : amide:sc= -0.0526 X(o=-0.053,f=-0.24) USER MOD Single : A 29 SER OG : rot -14:sc= 0.0371 USER MOD Single : A 30 SER OG : rot 50:sc= 0.45 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.152) USER MOD Single : A 37 TYR OH : rot 21:sc= 1.23 USER MOD Single : A 40 THR OG1 : rot 104:sc= -0.303! USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.613 -10.246 -0.887 1.00 0.00 N ATOM 2 CA CYS A 1 3.916 -8.944 -1.069 1.00 0.00 C ATOM 3 C CYS A 1 4.004 -8.141 0.231 1.00 0.00 C ATOM 4 O CYS A 1 3.973 -8.696 1.310 1.00 0.00 O ATOM 5 CB CYS A 1 2.446 -9.203 -1.401 1.00 0.00 C ATOM 6 SG CYS A 1 1.716 -10.197 -0.079 1.00 0.00 S ATOM 0 H1 CYS A 1 4.961 -10.585 -1.807 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.416 -10.122 -0.238 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.950 -10.942 -0.489 1.00 0.00 H new ATOM 0 HA CYS A 1 4.384 -8.386 -1.880 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.910 -8.259 -1.503 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.361 -9.723 -2.355 1.00 0.00 H new ATOM 13 N GLY A 2 4.115 -6.843 0.146 1.00 0.00 N ATOM 14 CA GLY A 2 4.198 -6.035 1.394 1.00 0.00 C ATOM 15 C GLY A 2 2.798 -5.856 1.986 1.00 0.00 C ATOM 16 O GLY A 2 1.863 -5.503 1.296 1.00 0.00 O ATOM 0 H GLY A 2 4.151 -6.312 -0.724 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.848 -6.529 2.116 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.640 -5.062 1.180 1.00 0.00 H new ATOM 20 N SER A 3 2.652 -6.089 3.264 1.00 0.00 N ATOM 21 CA SER A 3 1.319 -5.923 3.915 1.00 0.00 C ATOM 22 C SER A 3 1.376 -4.722 4.863 1.00 0.00 C ATOM 23 O SER A 3 2.214 -3.856 4.727 1.00 0.00 O ATOM 24 CB SER A 3 0.967 -7.183 4.704 1.00 0.00 C ATOM 25 OG SER A 3 1.536 -7.100 6.003 1.00 0.00 O ATOM 0 H SER A 3 3.402 -6.388 3.887 1.00 0.00 H new ATOM 0 HA SER A 3 0.557 -5.758 3.153 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.115 -7.290 4.775 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.342 -8.066 4.186 1.00 0.00 H new ATOM 0 HG SER A 3 1.310 -7.907 6.511 1.00 0.00 H new ATOM 31 N LYS A 4 0.490 -4.660 5.823 1.00 0.00 N ATOM 32 CA LYS A 4 0.494 -3.502 6.768 1.00 0.00 C ATOM 33 C LYS A 4 1.935 -3.094 7.065 1.00 0.00 C ATOM 34 O LYS A 4 2.721 -3.876 7.558 1.00 0.00 O ATOM 35 CB LYS A 4 -0.178 -3.897 8.085 1.00 0.00 C ATOM 36 CG LYS A 4 -0.529 -2.631 8.884 1.00 0.00 C ATOM 37 CD LYS A 4 -0.019 -2.757 10.321 1.00 0.00 C ATOM 38 CE LYS A 4 -0.539 -1.577 11.144 1.00 0.00 C ATOM 39 NZ LYS A 4 0.165 -1.532 12.454 1.00 0.00 N ATOM 0 H LYS A 4 -0.234 -5.358 5.994 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.049 -2.674 6.311 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.080 -4.475 7.886 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.487 -4.534 8.668 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.085 -1.757 8.408 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.608 -2.480 8.885 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.356 -3.697 10.758 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.071 -2.772 10.333 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.380 -0.645 10.602 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.613 -1.675 11.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.190 -0.729 13.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.009 -2.417 12.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.187 -1.418 12.295 1.00 0.00 H new ATOM 53 N ARG A 5 2.296 -1.881 6.752 1.00 0.00 N ATOM 54 CA ARG A 5 3.689 -1.449 7.001 1.00 0.00 C ATOM 55 C ARG A 5 4.622 -2.491 6.396 1.00 0.00 C ATOM 56 O ARG A 5 5.036 -3.426 7.055 1.00 0.00 O ATOM 57 CB ARG A 5 3.963 -1.340 8.512 1.00 0.00 C ATOM 58 CG ARG A 5 3.684 0.089 9.017 1.00 0.00 C ATOM 59 CD ARG A 5 4.502 0.337 10.293 1.00 0.00 C ATOM 60 NE ARG A 5 3.969 1.520 11.031 1.00 0.00 N ATOM 61 CZ ARG A 5 4.730 2.144 11.895 1.00 0.00 C ATOM 62 NH1 ARG A 5 5.978 1.790 12.037 1.00 0.00 N ATOM 63 NH2 ARG A 5 4.249 3.127 12.606 1.00 0.00 N ATOM 0 H ARG A 5 1.686 -1.177 6.337 1.00 0.00 H new ATOM 0 HA ARG A 5 3.853 -0.470 6.551 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.337 -2.050 9.052 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.999 -1.608 8.719 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.951 0.818 8.251 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.621 0.215 9.221 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.466 -0.545 10.933 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.548 0.502 10.036 1.00 0.00 H new ATOM 0 HE ARG A 5 3.016 1.841 10.863 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.359 1.029 11.476 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.572 2.275 12.709 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.277 3.412 12.490 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.845 3.610 13.278 1.00 0.00 H new ATOM 77 N ALA A 6 4.949 -2.349 5.146 1.00 0.00 N ATOM 78 CA ALA A 6 5.846 -3.355 4.508 1.00 0.00 C ATOM 79 C ALA A 6 6.258 -2.902 3.103 1.00 0.00 C ATOM 80 O ALA A 6 5.449 -2.499 2.292 1.00 0.00 O ATOM 81 CB ALA A 6 5.104 -4.689 4.407 1.00 0.00 C ATOM 0 H ALA A 6 4.639 -1.589 4.540 1.00 0.00 H new ATOM 0 HA ALA A 6 6.744 -3.463 5.117 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.752 -5.432 3.941 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.824 -5.026 5.405 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.206 -4.561 3.802 1.00 0.00 H new ATOM 87 N TRP A 7 7.534 -2.973 2.835 1.00 0.00 N ATOM 88 CA TRP A 7 8.094 -2.568 1.517 1.00 0.00 C ATOM 89 C TRP A 7 7.238 -3.114 0.359 1.00 0.00 C ATOM 90 O TRP A 7 6.831 -4.258 0.358 1.00 0.00 O ATOM 91 CB TRP A 7 9.512 -3.131 1.442 1.00 0.00 C ATOM 92 CG TRP A 7 9.994 -3.176 0.034 1.00 0.00 C ATOM 93 CD1 TRP A 7 10.754 -2.229 -0.555 1.00 0.00 C ATOM 94 CD2 TRP A 7 9.776 -4.211 -0.962 1.00 0.00 C ATOM 95 NE1 TRP A 7 11.021 -2.619 -1.854 1.00 0.00 N ATOM 96 CE2 TRP A 7 10.437 -3.834 -2.151 1.00 0.00 C ATOM 97 CE3 TRP A 7 9.073 -5.428 -0.947 1.00 0.00 C ATOM 98 CZ2 TRP A 7 10.407 -4.636 -3.287 1.00 0.00 C ATOM 99 CZ3 TRP A 7 9.038 -6.241 -2.089 1.00 0.00 C ATOM 100 CH2 TRP A 7 9.704 -5.847 -3.260 1.00 0.00 C ATOM 0 H TRP A 7 8.232 -3.307 3.499 1.00 0.00 H new ATOM 0 HA TRP A 7 8.098 -1.482 1.425 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.184 -2.516 2.041 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.532 -4.134 1.869 1.00 0.00 H new ATOM 0 HD1 TRP A 7 11.097 -1.317 -0.089 1.00 0.00 H new ATOM 0 HE1 TRP A 7 11.580 -2.076 -2.512 1.00 0.00 H new ATOM 0 HE3 TRP A 7 8.557 -5.739 -0.051 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 10.923 -4.327 -4.184 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 8.496 -7.175 -2.067 1.00 0.00 H new ATOM 0 HH2 TRP A 7 9.674 -6.476 -4.138 1.00 0.00 H new ATOM 111 N CYS A 8 6.970 -2.290 -0.625 1.00 0.00 N ATOM 112 CA CYS A 8 6.153 -2.726 -1.803 1.00 0.00 C ATOM 113 C CYS A 8 6.894 -2.344 -3.091 1.00 0.00 C ATOM 114 O CYS A 8 7.585 -1.348 -3.138 1.00 0.00 O ATOM 115 CB CYS A 8 4.796 -2.012 -1.767 1.00 0.00 C ATOM 116 SG CYS A 8 4.539 -1.071 -3.285 1.00 0.00 S ATOM 0 H CYS A 8 7.287 -1.321 -0.663 1.00 0.00 H new ATOM 0 HA CYS A 8 5.999 -3.805 -1.771 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.997 -2.743 -1.645 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.752 -1.345 -0.906 1.00 0.00 H new ATOM 121 N LYS A 9 6.743 -3.105 -4.145 1.00 0.00 N ATOM 122 CA LYS A 9 7.428 -2.739 -5.422 1.00 0.00 C ATOM 123 C LYS A 9 6.456 -1.944 -6.318 1.00 0.00 C ATOM 124 O LYS A 9 6.820 -0.951 -6.916 1.00 0.00 O ATOM 125 CB LYS A 9 7.896 -4.003 -6.160 1.00 0.00 C ATOM 126 CG LYS A 9 8.999 -3.625 -7.160 1.00 0.00 C ATOM 127 CD LYS A 9 9.515 -4.876 -7.892 1.00 0.00 C ATOM 128 CE LYS A 9 10.463 -5.689 -6.998 1.00 0.00 C ATOM 129 NZ LYS A 9 11.788 -5.819 -7.674 1.00 0.00 N ATOM 0 H LYS A 9 6.181 -3.956 -4.178 1.00 0.00 H new ATOM 0 HA LYS A 9 8.299 -2.125 -5.192 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.271 -4.737 -5.447 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.058 -4.465 -6.682 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.612 -2.907 -7.883 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.821 -3.138 -6.636 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.672 -5.498 -8.194 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.035 -4.579 -8.803 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.581 -5.198 -6.032 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.042 -6.676 -6.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.433 -6.369 -7.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.667 -6.305 -8.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.189 -4.873 -7.837 1.00 0.00 H new ATOM 143 N GLU A 10 5.222 -2.381 -6.409 1.00 0.00 N ATOM 144 CA GLU A 10 4.205 -1.675 -7.259 1.00 0.00 C ATOM 145 C GLU A 10 2.895 -1.565 -6.482 1.00 0.00 C ATOM 146 O GLU A 10 2.686 -2.258 -5.508 1.00 0.00 O ATOM 147 CB GLU A 10 3.923 -2.489 -8.533 1.00 0.00 C ATOM 148 CG GLU A 10 5.209 -3.115 -9.073 1.00 0.00 C ATOM 149 CD GLU A 10 4.853 -4.132 -10.161 1.00 0.00 C ATOM 150 OE1 GLU A 10 3.688 -4.203 -10.520 1.00 0.00 O ATOM 151 OE2 GLU A 10 5.748 -4.826 -10.613 1.00 0.00 O ATOM 0 H GLU A 10 4.870 -3.207 -5.925 1.00 0.00 H new ATOM 0 HA GLU A 10 4.592 -0.690 -7.521 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.195 -3.271 -8.317 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.481 -1.844 -9.292 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.861 -2.342 -9.480 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.757 -3.603 -8.267 1.00 0.00 H new ATOM 158 N LYS A 11 1.994 -0.723 -6.917 1.00 0.00 N ATOM 159 CA LYS A 11 0.697 -0.597 -6.198 1.00 0.00 C ATOM 160 C LYS A 11 0.037 -1.973 -6.108 1.00 0.00 C ATOM 161 O LYS A 11 -0.670 -2.269 -5.165 1.00 0.00 O ATOM 162 CB LYS A 11 -0.223 0.400 -6.917 1.00 0.00 C ATOM 163 CG LYS A 11 -1.515 0.585 -6.098 1.00 0.00 C ATOM 164 CD LYS A 11 -2.031 2.026 -6.223 1.00 0.00 C ATOM 165 CE LYS A 11 -2.568 2.279 -7.632 1.00 0.00 C ATOM 166 NZ LYS A 11 -3.278 3.590 -7.651 1.00 0.00 N ATOM 0 H LYS A 11 2.101 -0.122 -7.734 1.00 0.00 H new ATOM 0 HA LYS A 11 0.877 -0.219 -5.192 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.284 1.357 -7.039 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.462 0.036 -7.916 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.277 -0.112 -6.448 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.325 0.350 -5.051 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.818 2.202 -5.490 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.227 2.728 -6.002 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.750 2.283 -8.352 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.247 1.479 -7.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.647 3.771 -8.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.067 3.567 -6.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.616 4.347 -7.386 1.00 0.00 H new ATOM 180 N LYS A 12 0.267 -2.826 -7.070 1.00 0.00 N ATOM 181 CA LYS A 12 -0.336 -4.180 -7.019 1.00 0.00 C ATOM 182 C LYS A 12 0.618 -5.137 -6.290 1.00 0.00 C ATOM 183 O LYS A 12 0.272 -6.265 -5.999 1.00 0.00 O ATOM 184 CB LYS A 12 -0.591 -4.684 -8.446 1.00 0.00 C ATOM 185 CG LYS A 12 0.155 -3.816 -9.469 1.00 0.00 C ATOM 186 CD LYS A 12 -0.262 -4.216 -10.895 1.00 0.00 C ATOM 187 CE LYS A 12 0.798 -5.124 -11.525 1.00 0.00 C ATOM 188 NZ LYS A 12 1.269 -6.121 -10.522 1.00 0.00 N ATOM 0 H LYS A 12 0.847 -2.639 -7.888 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.283 -4.137 -6.481 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.265 -5.720 -8.535 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.660 -4.667 -8.658 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.068 -2.763 -9.297 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.231 -3.938 -9.347 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.222 -4.731 -10.869 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.395 -3.323 -11.506 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.382 -5.636 -12.393 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.638 -4.526 -11.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.885 -6.818 -10.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.801 -5.635 -9.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.450 -6.607 -10.105 1.00 0.00 H new ATOM 202 N ASP A 13 1.818 -4.704 -5.993 1.00 0.00 N ATOM 203 CA ASP A 13 2.780 -5.607 -5.289 1.00 0.00 C ATOM 204 C ASP A 13 2.451 -5.666 -3.794 1.00 0.00 C ATOM 205 O ASP A 13 3.070 -6.403 -3.051 1.00 0.00 O ATOM 206 CB ASP A 13 4.215 -5.110 -5.470 1.00 0.00 C ATOM 207 CG ASP A 13 5.188 -6.274 -5.263 1.00 0.00 C ATOM 208 OD1 ASP A 13 5.107 -7.228 -6.020 1.00 0.00 O ATOM 209 OD2 ASP A 13 5.996 -6.191 -4.353 1.00 0.00 O ATOM 0 H ASP A 13 2.171 -3.771 -6.206 1.00 0.00 H new ATOM 0 HA ASP A 13 2.690 -6.603 -5.722 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.342 -4.689 -6.467 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.428 -4.313 -4.758 1.00 0.00 H new ATOM 214 N CYS A 14 1.484 -4.913 -3.333 1.00 0.00 N ATOM 215 CA CYS A 14 1.143 -4.965 -1.896 1.00 0.00 C ATOM 216 C CYS A 14 0.161 -6.113 -1.687 1.00 0.00 C ATOM 217 O CYS A 14 -0.704 -6.357 -2.505 1.00 0.00 O ATOM 218 CB CYS A 14 0.475 -3.653 -1.481 1.00 0.00 C ATOM 219 SG CYS A 14 1.725 -2.410 -1.076 1.00 0.00 S ATOM 0 H CYS A 14 0.924 -4.271 -3.893 1.00 0.00 H new ATOM 0 HA CYS A 14 2.043 -5.113 -1.299 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.160 -3.289 -2.289 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.171 -3.823 -0.619 1.00 0.00 H new ATOM 224 N CYS A 15 0.292 -6.832 -0.611 1.00 0.00 N ATOM 225 CA CYS A 15 -0.614 -7.965 -0.370 1.00 0.00 C ATOM 226 C CYS A 15 -2.056 -7.521 -0.572 1.00 0.00 C ATOM 227 O CYS A 15 -2.429 -6.408 -0.255 1.00 0.00 O ATOM 228 CB CYS A 15 -0.430 -8.424 1.067 1.00 0.00 C ATOM 229 SG CYS A 15 1.300 -8.845 1.360 1.00 0.00 S ATOM 0 H CYS A 15 0.995 -6.676 0.112 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.390 -8.776 -1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.743 -7.636 1.752 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.063 -9.289 1.266 1.00 0.00 H new ATOM 234 N CYS A 16 -2.878 -8.387 -1.086 1.00 0.00 N ATOM 235 CA CYS A 16 -4.302 -8.018 -1.289 1.00 0.00 C ATOM 236 C CYS A 16 -4.826 -7.391 0.060 1.00 0.00 C ATOM 237 O CYS A 16 -4.567 -7.881 1.086 1.00 0.00 O ATOM 238 CB CYS A 16 -5.114 -9.275 -1.614 1.00 0.00 C ATOM 239 SG CYS A 16 -6.097 -8.993 -3.103 1.00 0.00 S ATOM 0 H CYS A 16 -2.626 -9.333 -1.374 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.404 -7.310 -2.111 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.446 -10.123 -1.762 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.766 -9.525 -0.777 1.00 0.00 H new ATOM 244 N GLY A 17 -5.554 -6.314 -0.088 1.00 0.00 N ATOM 245 CA GLY A 17 -6.080 -5.666 1.148 1.00 0.00 C ATOM 246 C GLY A 17 -5.145 -4.530 1.572 1.00 0.00 C ATOM 247 O GLY A 17 -5.388 -3.857 2.553 1.00 0.00 O ATOM 0 H GLY A 17 -5.799 -5.870 -0.973 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.082 -5.277 0.968 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.162 -6.401 1.949 1.00 0.00 H new ATOM 251 N TYR A 18 -4.069 -4.316 0.854 1.00 0.00 N ATOM 252 CA TYR A 18 -3.126 -3.221 1.242 1.00 0.00 C ATOM 253 C TYR A 18 -2.659 -2.447 -0.040 1.00 0.00 C ATOM 254 O TYR A 18 -2.467 -3.014 -1.061 1.00 0.00 O ATOM 255 CB TYR A 18 -1.917 -3.840 1.940 1.00 0.00 C ATOM 256 CG TYR A 18 -2.370 -4.646 3.136 1.00 0.00 C ATOM 257 CD1 TYR A 18 -2.688 -6.002 2.987 1.00 0.00 C ATOM 258 CD2 TYR A 18 -2.464 -4.041 4.396 1.00 0.00 C ATOM 259 CE1 TYR A 18 -3.098 -6.753 4.094 1.00 0.00 C ATOM 260 CE2 TYR A 18 -2.872 -4.794 5.504 1.00 0.00 C ATOM 261 CZ TYR A 18 -3.189 -6.150 5.353 1.00 0.00 C ATOM 262 OH TYR A 18 -3.589 -6.894 6.445 1.00 0.00 O ATOM 0 H TYR A 18 -3.805 -4.847 0.024 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.624 -2.522 1.914 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.373 -4.479 1.245 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.229 -3.056 2.258 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.617 -6.469 2.016 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.222 -2.995 4.513 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.344 -7.798 3.977 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.942 -4.329 6.476 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.598 -6.325 7.243 1.00 0.00 H new ATOM 272 N ASN A 19 -2.461 -1.153 0.119 1.00 0.00 N ATOM 273 CA ASN A 19 -1.990 -0.339 -1.049 1.00 0.00 C ATOM 274 C ASN A 19 -0.506 -0.060 -0.864 1.00 0.00 C ATOM 275 O ASN A 19 0.068 -0.283 0.162 1.00 0.00 O ATOM 276 CB ASN A 19 -2.786 0.971 -1.127 1.00 0.00 C ATOM 277 CG ASN A 19 -2.128 2.030 -0.234 1.00 0.00 C ATOM 278 OD1 ASN A 19 -1.883 1.792 0.931 1.00 0.00 O ATOM 279 ND2 ASN A 19 -1.814 3.193 -0.740 1.00 0.00 N ATOM 0 H ASN A 19 -2.602 -0.638 0.988 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.147 -0.881 -1.981 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -2.824 1.324 -2.158 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.815 0.802 -0.809 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.364 3.898 -0.157 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.019 3.396 -1.719 1.00 0.00 H new ATOM 286 N CYS A 20 0.114 0.595 -1.846 1.00 0.00 N ATOM 287 CA CYS A 20 1.544 0.954 -1.726 1.00 0.00 C ATOM 288 C CYS A 20 1.682 2.414 -1.275 1.00 0.00 C ATOM 289 O CYS A 20 1.118 3.312 -1.869 1.00 0.00 O ATOM 290 CB CYS A 20 2.179 0.783 -3.105 1.00 0.00 C ATOM 291 SG CYS A 20 2.533 -0.955 -3.410 1.00 0.00 S ATOM 0 H CYS A 20 -0.330 0.886 -2.717 1.00 0.00 H new ATOM 0 HA CYS A 20 2.036 0.317 -0.990 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.507 1.166 -3.873 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.098 1.366 -3.166 1.00 0.00 H new ATOM 296 N VAL A 21 2.453 2.658 -0.244 1.00 0.00 N ATOM 297 CA VAL A 21 2.660 4.060 0.234 1.00 0.00 C ATOM 298 C VAL A 21 4.162 4.334 0.187 1.00 0.00 C ATOM 299 O VAL A 21 4.943 3.655 0.814 1.00 0.00 O ATOM 300 CB VAL A 21 2.122 4.211 1.678 1.00 0.00 C ATOM 301 CG1 VAL A 21 2.915 5.275 2.473 1.00 0.00 C ATOM 302 CG2 VAL A 21 0.640 4.613 1.634 1.00 0.00 C ATOM 0 H VAL A 21 2.950 1.944 0.289 1.00 0.00 H new ATOM 0 HA VAL A 21 2.124 4.772 -0.394 1.00 0.00 H new ATOM 0 HB VAL A 21 2.240 3.252 2.182 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.509 5.353 3.481 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.964 4.983 2.526 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.832 6.240 1.973 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.261 4.719 2.651 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.536 5.561 1.107 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.070 3.844 1.113 1.00 0.00 H new ATOM 312 N TYR A 22 4.570 5.314 -0.565 1.00 0.00 N ATOM 313 CA TYR A 22 6.023 5.607 -0.665 1.00 0.00 C ATOM 314 C TYR A 22 6.468 6.372 0.587 1.00 0.00 C ATOM 315 O TYR A 22 5.976 7.443 0.876 1.00 0.00 O ATOM 316 CB TYR A 22 6.263 6.460 -1.916 1.00 0.00 C ATOM 317 CG TYR A 22 7.682 6.280 -2.397 1.00 0.00 C ATOM 318 CD1 TYR A 22 8.050 5.091 -3.037 1.00 0.00 C ATOM 319 CD2 TYR A 22 8.626 7.295 -2.211 1.00 0.00 C ATOM 320 CE1 TYR A 22 9.361 4.916 -3.490 1.00 0.00 C ATOM 321 CE2 TYR A 22 9.938 7.121 -2.667 1.00 0.00 C ATOM 322 CZ TYR A 22 10.304 5.930 -3.305 1.00 0.00 C ATOM 323 OH TYR A 22 11.595 5.756 -3.754 1.00 0.00 O ATOM 0 H TYR A 22 3.962 5.923 -1.113 1.00 0.00 H new ATOM 0 HA TYR A 22 6.595 4.682 -0.738 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.564 6.173 -2.702 1.00 0.00 H new ATOM 0 HB3 TYR A 22 6.076 7.510 -1.692 1.00 0.00 H new ATOM 0 HD1 TYR A 22 7.320 4.308 -3.181 1.00 0.00 H new ATOM 0 HD2 TYR A 22 8.343 8.212 -1.716 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.645 3.998 -3.983 1.00 0.00 H new ATOM 0 HE2 TYR A 22 10.667 7.905 -2.527 1.00 0.00 H new ATOM 0 HH TYR A 22 11.940 6.607 -4.095 1.00 0.00 H new ATOM 333 N ALA A 23 7.397 5.828 1.331 1.00 0.00 N ATOM 334 CA ALA A 23 7.871 6.528 2.563 1.00 0.00 C ATOM 335 C ALA A 23 9.156 7.299 2.256 1.00 0.00 C ATOM 336 O ALA A 23 10.205 6.719 2.062 1.00 0.00 O ATOM 337 CB ALA A 23 8.157 5.501 3.663 1.00 0.00 C ATOM 0 H ALA A 23 7.846 4.933 1.140 1.00 0.00 H new ATOM 0 HA ALA A 23 7.098 7.220 2.898 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.502 6.015 4.560 1.00 0.00 H new ATOM 0 HB2 ALA A 23 7.246 4.948 3.890 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.927 4.808 3.323 1.00 0.00 H new ATOM 343 N TRP A 24 9.088 8.600 2.216 1.00 0.00 N ATOM 344 CA TRP A 24 10.315 9.393 1.931 1.00 0.00 C ATOM 345 C TRP A 24 11.402 9.038 2.947 1.00 0.00 C ATOM 346 O TRP A 24 11.218 9.195 4.129 1.00 0.00 O ATOM 347 CB TRP A 24 9.999 10.891 2.021 1.00 0.00 C ATOM 348 CG TRP A 24 9.262 11.202 3.292 1.00 0.00 C ATOM 349 CD1 TRP A 24 9.803 11.201 4.533 1.00 0.00 C ATOM 350 CD2 TRP A 24 7.866 11.579 3.461 1.00 0.00 C ATOM 351 NE1 TRP A 24 8.828 11.545 5.450 1.00 0.00 N ATOM 352 CE2 TRP A 24 7.617 11.790 4.839 1.00 0.00 C ATOM 353 CE3 TRP A 24 6.799 11.756 2.561 1.00 0.00 C ATOM 354 CZ2 TRP A 24 6.357 12.163 5.306 1.00 0.00 C ATOM 355 CZ3 TRP A 24 5.531 12.133 3.029 1.00 0.00 C ATOM 356 CH2 TRP A 24 5.310 12.336 4.398 1.00 0.00 C ATOM 0 H TRP A 24 8.240 9.146 2.368 1.00 0.00 H new ATOM 0 HA TRP A 24 10.666 9.160 0.926 1.00 0.00 H new ATOM 0 HB2 TRP A 24 10.924 11.466 1.981 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.398 11.193 1.163 1.00 0.00 H new ATOM 0 HD1 TRP A 24 10.831 10.969 4.768 1.00 0.00 H new ATOM 0 HE1 TRP A 24 8.985 11.610 6.456 1.00 0.00 H new ATOM 0 HE3 TRP A 24 6.957 11.601 1.504 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 6.192 12.317 6.362 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 4.720 12.268 2.329 1.00 0.00 H new ATOM 0 HH2 TRP A 24 4.331 12.626 4.750 1.00 0.00 H new ATOM 367 N TYR A 25 12.539 8.574 2.497 1.00 0.00 N ATOM 368 CA TYR A 25 13.656 8.230 3.439 1.00 0.00 C ATOM 369 C TYR A 25 14.601 7.234 2.758 1.00 0.00 C ATOM 370 O TYR A 25 15.647 7.599 2.262 1.00 0.00 O ATOM 371 CB TYR A 25 13.118 7.611 4.752 1.00 0.00 C ATOM 372 CG TYR A 25 14.005 8.021 5.908 1.00 0.00 C ATOM 373 CD1 TYR A 25 14.003 9.348 6.355 1.00 0.00 C ATOM 374 CD2 TYR A 25 14.821 7.073 6.535 1.00 0.00 C ATOM 375 CE1 TYR A 25 14.819 9.728 7.428 1.00 0.00 C ATOM 376 CE2 TYR A 25 15.635 7.452 7.609 1.00 0.00 C ATOM 377 CZ TYR A 25 15.634 8.779 8.057 1.00 0.00 C ATOM 378 OH TYR A 25 16.434 9.150 9.116 1.00 0.00 O ATOM 0 H TYR A 25 12.747 8.416 1.511 1.00 0.00 H new ATOM 0 HA TYR A 25 14.187 9.148 3.689 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.095 7.943 4.930 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.091 6.525 4.669 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.372 10.079 5.872 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.823 6.049 6.191 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.820 10.752 7.770 1.00 0.00 H new ATOM 0 HE2 TYR A 25 16.265 6.720 8.093 1.00 0.00 H new ATOM 0 HH TYR A 25 16.934 8.371 9.437 1.00 0.00 H new ATOM 388 N ASN A 26 14.235 5.978 2.732 1.00 0.00 N ATOM 389 CA ASN A 26 15.098 4.947 2.088 1.00 0.00 C ATOM 390 C ASN A 26 14.435 4.447 0.805 1.00 0.00 C ATOM 391 O ASN A 26 14.707 3.359 0.338 1.00 0.00 O ATOM 392 CB ASN A 26 15.323 3.785 3.059 1.00 0.00 C ATOM 393 CG ASN A 26 14.115 3.650 3.977 1.00 0.00 C ATOM 394 OD1 ASN A 26 12.986 3.672 3.528 1.00 0.00 O ATOM 395 ND2 ASN A 26 14.307 3.525 5.256 1.00 0.00 N ATOM 0 H ASN A 26 13.368 5.621 3.133 1.00 0.00 H new ATOM 0 HA ASN A 26 16.063 5.387 1.835 1.00 0.00 H new ATOM 0 HB2 ASN A 26 15.478 2.859 2.505 1.00 0.00 H new ATOM 0 HB3 ASN A 26 16.223 3.958 3.648 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.509 3.445 5.886 1.00 0.00 H new ATOM 0 HD22 ASN A 26 15.256 3.507 5.630 1.00 0.00 H new ATOM 402 N GLN A 27 13.558 5.229 0.235 1.00 0.00 N ATOM 403 CA GLN A 27 12.871 4.792 -1.013 1.00 0.00 C ATOM 404 C GLN A 27 12.206 3.434 -0.759 1.00 0.00 C ATOM 405 O GLN A 27 12.332 2.510 -1.536 1.00 0.00 O ATOM 406 CB GLN A 27 13.903 4.663 -2.141 1.00 0.00 C ATOM 407 CG GLN A 27 14.639 5.996 -2.315 1.00 0.00 C ATOM 408 CD GLN A 27 13.679 7.062 -2.849 1.00 0.00 C ATOM 409 OE1 GLN A 27 13.379 7.091 -4.026 1.00 0.00 O ATOM 410 NE2 GLN A 27 13.179 7.945 -2.028 1.00 0.00 N ATOM 0 H GLN A 27 13.288 6.150 0.580 1.00 0.00 H new ATOM 0 HA GLN A 27 12.115 5.522 -1.302 1.00 0.00 H new ATOM 0 HB2 GLN A 27 14.614 3.870 -1.909 1.00 0.00 H new ATOM 0 HB3 GLN A 27 13.408 4.385 -3.071 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.056 6.317 -1.361 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.475 5.871 -3.003 1.00 0.00 H new ATOM 0 HE21 GLN A 27 13.430 7.922 -1.040 1.00 0.00 H new ATOM 0 HE22 GLN A 27 12.537 8.658 -2.375 1.00 0.00 H new ATOM 419 N GLN A 28 11.502 3.317 0.339 1.00 0.00 N ATOM 420 CA GLN A 28 10.820 2.033 0.683 1.00 0.00 C ATOM 421 C GLN A 28 9.304 2.258 0.690 1.00 0.00 C ATOM 422 O GLN A 28 8.817 3.205 1.276 1.00 0.00 O ATOM 423 CB GLN A 28 11.272 1.593 2.080 1.00 0.00 C ATOM 424 CG GLN A 28 10.771 0.171 2.381 1.00 0.00 C ATOM 425 CD GLN A 28 10.300 0.089 3.836 1.00 0.00 C ATOM 426 OE1 GLN A 28 9.503 0.896 4.273 1.00 0.00 O ATOM 427 NE2 GLN A 28 10.757 -0.857 4.611 1.00 0.00 N ATOM 0 H GLN A 28 11.370 4.066 1.019 1.00 0.00 H new ATOM 0 HA GLN A 28 11.074 1.266 -0.049 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.360 1.624 2.144 1.00 0.00 H new ATOM 0 HB3 GLN A 28 10.889 2.287 2.829 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.953 -0.087 1.708 1.00 0.00 H new ATOM 0 HG3 GLN A 28 11.568 -0.551 2.205 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.426 -1.536 4.247 1.00 0.00 H new ATOM 0 HE22 GLN A 28 10.445 -0.917 5.580 1.00 0.00 H new ATOM 436 N SER A 29 8.550 1.405 0.044 1.00 0.00 N ATOM 437 CA SER A 29 7.066 1.591 0.021 1.00 0.00 C ATOM 438 C SER A 29 6.423 0.768 1.136 1.00 0.00 C ATOM 439 O SER A 29 6.579 -0.428 1.207 1.00 0.00 O ATOM 440 CB SER A 29 6.511 1.134 -1.329 1.00 0.00 C ATOM 441 OG SER A 29 6.960 2.018 -2.346 1.00 0.00 O ATOM 0 H SER A 29 8.895 0.592 -0.466 1.00 0.00 H new ATOM 0 HA SER A 29 6.837 2.646 0.172 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.839 0.117 -1.544 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.421 1.118 -1.300 1.00 0.00 H new ATOM 0 HG SER A 29 7.320 2.832 -1.936 1.00 0.00 H new ATOM 447 N SER A 30 5.693 1.402 2.007 1.00 0.00 N ATOM 448 CA SER A 30 5.041 0.674 3.115 1.00 0.00 C ATOM 449 C SER A 30 3.591 0.368 2.740 1.00 0.00 C ATOM 450 O SER A 30 2.783 1.258 2.596 1.00 0.00 O ATOM 451 CB SER A 30 5.071 1.545 4.369 1.00 0.00 C ATOM 452 OG SER A 30 4.535 2.827 4.062 1.00 0.00 O ATOM 0 H SER A 30 5.521 2.407 1.994 1.00 0.00 H new ATOM 0 HA SER A 30 5.569 -0.261 3.304 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.492 1.077 5.165 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.094 1.643 4.734 1.00 0.00 H new ATOM 0 HG SER A 30 3.678 2.721 3.599 1.00 0.00 H new ATOM 458 N CYS A 31 3.247 -0.879 2.579 1.00 0.00 N ATOM 459 CA CYS A 31 1.841 -1.201 2.210 1.00 0.00 C ATOM 460 C CYS A 31 0.903 -0.781 3.352 1.00 0.00 C ATOM 461 O CYS A 31 1.170 -1.041 4.510 1.00 0.00 O ATOM 462 CB CYS A 31 1.711 -2.703 1.947 1.00 0.00 C ATOM 463 SG CYS A 31 2.715 -3.164 0.517 1.00 0.00 S ATOM 0 H CYS A 31 3.870 -1.680 2.685 1.00 0.00 H new ATOM 0 HA CYS A 31 1.566 -0.658 1.306 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.032 -3.264 2.824 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.667 -2.961 1.768 1.00 0.00 H new ATOM 468 N GLU A 32 -0.188 -0.124 3.033 1.00 0.00 N ATOM 469 CA GLU A 32 -1.144 0.331 4.096 1.00 0.00 C ATOM 470 C GLU A 32 -2.596 0.195 3.615 1.00 0.00 C ATOM 471 O GLU A 32 -2.904 0.441 2.466 1.00 0.00 O ATOM 472 CB GLU A 32 -0.859 1.781 4.434 1.00 0.00 C ATOM 473 CG GLU A 32 0.423 1.850 5.253 1.00 0.00 C ATOM 474 CD GLU A 32 0.227 1.144 6.597 1.00 0.00 C ATOM 475 OE1 GLU A 32 -0.719 1.483 7.289 1.00 0.00 O ATOM 476 OE2 GLU A 32 1.032 0.283 6.915 1.00 0.00 O ATOM 0 H GLU A 32 -0.459 0.118 2.080 1.00 0.00 H new ATOM 0 HA GLU A 32 -1.011 -0.294 4.979 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.756 2.368 3.521 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.690 2.208 4.996 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.240 1.383 4.704 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.703 2.890 5.417 1.00 0.00 H new ATOM 483 N ARG A 33 -3.492 -0.199 4.484 1.00 0.00 N ATOM 484 CA ARG A 33 -4.929 -0.358 4.078 1.00 0.00 C ATOM 485 C ARG A 33 -5.541 0.992 3.680 1.00 0.00 C ATOM 486 O ARG A 33 -6.650 1.316 4.043 1.00 0.00 O ATOM 487 CB ARG A 33 -5.731 -1.015 5.226 1.00 0.00 C ATOM 488 CG ARG A 33 -6.347 0.031 6.176 1.00 0.00 C ATOM 489 CD ARG A 33 -5.258 0.968 6.718 1.00 0.00 C ATOM 490 NE ARG A 33 -5.658 1.454 8.071 1.00 0.00 N ATOM 491 CZ ARG A 33 -4.748 1.807 8.939 1.00 0.00 C ATOM 492 NH1 ARG A 33 -3.486 1.813 8.600 1.00 0.00 N ATOM 493 NH2 ARG A 33 -5.100 2.171 10.141 1.00 0.00 N ATOM 0 H ARG A 33 -3.294 -0.419 5.460 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.975 -1.008 3.204 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.524 -1.634 4.806 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.076 -1.677 5.792 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.104 0.610 5.648 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.849 -0.471 7.003 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.305 0.443 6.774 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.118 1.812 6.042 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.646 1.511 8.319 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.210 1.542 7.656 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.777 2.089 9.279 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -6.086 2.180 10.403 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.390 2.447 10.819 1.00 0.00 H new ATOM 507 N LYS A 34 -4.842 1.785 2.937 1.00 0.00 N ATOM 508 CA LYS A 34 -5.410 3.102 2.546 1.00 0.00 C ATOM 509 C LYS A 34 -6.817 2.917 1.971 1.00 0.00 C ATOM 510 O LYS A 34 -7.531 3.876 1.747 1.00 0.00 O ATOM 511 CB LYS A 34 -4.503 3.782 1.511 1.00 0.00 C ATOM 512 CG LYS A 34 -3.157 4.128 2.158 1.00 0.00 C ATOM 513 CD LYS A 34 -3.307 5.375 3.043 1.00 0.00 C ATOM 514 CE LYS A 34 -2.110 5.491 3.998 1.00 0.00 C ATOM 515 NZ LYS A 34 -2.589 5.393 5.405 1.00 0.00 N ATOM 0 H LYS A 34 -3.907 1.586 2.582 1.00 0.00 H new ATOM 0 HA LYS A 34 -5.471 3.736 3.431 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.349 3.122 0.657 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -4.980 4.686 1.133 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.804 3.288 2.756 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.408 4.307 1.386 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -3.373 6.267 2.420 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.234 5.316 3.614 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.388 4.701 3.792 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.597 6.440 3.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.780 5.471 6.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -3.262 6.162 5.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -3.060 4.477 5.548 1.00 0.00 H new ATOM 529 N TRP A 35 -7.225 1.698 1.730 1.00 0.00 N ATOM 530 CA TRP A 35 -8.594 1.461 1.165 1.00 0.00 C ATOM 531 C TRP A 35 -9.412 0.534 2.080 1.00 0.00 C ATOM 532 O TRP A 35 -9.228 0.519 3.278 1.00 0.00 O ATOM 533 CB TRP A 35 -8.463 0.842 -0.232 1.00 0.00 C ATOM 534 CG TRP A 35 -8.024 -0.592 -0.152 1.00 0.00 C ATOM 535 CD1 TRP A 35 -7.516 -1.216 0.942 1.00 0.00 C ATOM 536 CD2 TRP A 35 -8.039 -1.586 -1.215 1.00 0.00 C ATOM 537 NE1 TRP A 35 -7.238 -2.533 0.614 1.00 0.00 N ATOM 538 CE2 TRP A 35 -7.541 -2.807 -0.706 1.00 0.00 C ATOM 539 CE3 TRP A 35 -8.438 -1.543 -2.561 1.00 0.00 C ATOM 540 CZ2 TRP A 35 -7.446 -3.945 -1.511 1.00 0.00 C ATOM 541 CZ3 TRP A 35 -8.341 -2.686 -3.370 1.00 0.00 C ATOM 542 CH2 TRP A 35 -7.847 -3.884 -2.843 1.00 0.00 C ATOM 0 H TRP A 35 -6.674 0.856 1.898 1.00 0.00 H new ATOM 0 HA TRP A 35 -9.118 2.414 1.097 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -9.419 0.904 -0.751 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -7.744 1.413 -0.820 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -7.355 -0.761 1.908 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -6.856 -3.217 1.267 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -8.822 -0.623 -2.977 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -7.063 -4.868 -1.102 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -8.649 -2.640 -4.404 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -7.777 -4.761 -3.469 1.00 0.00 H new ATOM 553 N LYS A 36 -10.311 -0.225 1.490 1.00 0.00 N ATOM 554 CA LYS A 36 -11.202 -1.189 2.233 1.00 0.00 C ATOM 555 C LYS A 36 -12.661 -0.722 2.164 1.00 0.00 C ATOM 556 O LYS A 36 -13.510 -1.252 2.852 1.00 0.00 O ATOM 557 CB LYS A 36 -10.821 -1.339 3.717 1.00 0.00 C ATOM 558 CG LYS A 36 -9.727 -2.398 3.883 1.00 0.00 C ATOM 559 CD LYS A 36 -9.329 -2.489 5.360 1.00 0.00 C ATOM 560 CE LYS A 36 -8.333 -3.634 5.556 1.00 0.00 C ATOM 561 NZ LYS A 36 -7.603 -3.445 6.841 1.00 0.00 N ATOM 0 H LYS A 36 -10.471 -0.216 0.483 1.00 0.00 H new ATOM 0 HA LYS A 36 -11.073 -2.156 1.746 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -10.473 -0.383 4.108 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -11.699 -1.620 4.298 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -10.085 -3.365 3.531 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.859 -2.139 3.276 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.885 -1.548 5.686 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.213 -2.654 5.975 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.858 -4.589 5.561 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.627 -3.662 4.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -6.578 -3.482 6.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.852 -2.521 7.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -7.868 -4.200 7.505 1.00 0.00 H new ATOM 575 N TYR A 37 -12.975 0.256 1.352 1.00 0.00 N ATOM 576 CA TYR A 37 -14.399 0.715 1.284 1.00 0.00 C ATOM 577 C TYR A 37 -14.866 0.848 -0.165 1.00 0.00 C ATOM 578 O TYR A 37 -15.931 1.370 -0.423 1.00 0.00 O ATOM 579 CB TYR A 37 -14.551 2.063 1.996 1.00 0.00 C ATOM 580 CG TYR A 37 -13.276 2.856 1.873 1.00 0.00 C ATOM 581 CD1 TYR A 37 -12.209 2.598 2.741 1.00 0.00 C ATOM 582 CD2 TYR A 37 -13.161 3.854 0.899 1.00 0.00 C ATOM 583 CE1 TYR A 37 -11.026 3.338 2.634 1.00 0.00 C ATOM 584 CE2 TYR A 37 -11.980 4.595 0.792 1.00 0.00 C ATOM 585 CZ TYR A 37 -10.912 4.337 1.660 1.00 0.00 C ATOM 586 OH TYR A 37 -9.747 5.069 1.555 1.00 0.00 O ATOM 0 H TYR A 37 -12.322 0.750 0.743 1.00 0.00 H new ATOM 0 HA TYR A 37 -15.017 -0.033 1.780 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -15.380 2.622 1.562 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -14.790 1.904 3.047 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -12.298 1.828 3.493 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -13.985 4.052 0.229 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -10.202 3.138 3.302 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -11.892 5.366 0.041 1.00 0.00 H new ATOM 0 HH TYR A 37 -9.011 4.574 1.972 1.00 0.00 H new ATOM 596 N LEU A 38 -14.113 0.375 -1.117 1.00 0.00 N ATOM 597 CA LEU A 38 -14.584 0.490 -2.515 1.00 0.00 C ATOM 598 C LEU A 38 -13.686 -0.324 -3.447 1.00 0.00 C ATOM 599 O LEU A 38 -13.568 -1.519 -3.293 1.00 0.00 O ATOM 600 CB LEU A 38 -14.611 1.969 -2.930 1.00 0.00 C ATOM 601 CG LEU A 38 -15.478 2.157 -4.188 1.00 0.00 C ATOM 602 CD1 LEU A 38 -16.856 1.500 -3.993 1.00 0.00 C ATOM 603 CD2 LEU A 38 -15.664 3.661 -4.457 1.00 0.00 C ATOM 0 H LEU A 38 -13.208 -0.078 -0.988 1.00 0.00 H new ATOM 0 HA LEU A 38 -15.595 0.089 -2.589 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -15.006 2.575 -2.115 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -13.597 2.318 -3.124 1.00 0.00 H new ATOM 0 HG LEU A 38 -14.979 1.686 -5.035 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -17.457 1.642 -4.891 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -16.728 0.434 -3.807 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -17.361 1.959 -3.143 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -16.278 3.798 -5.347 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -16.156 4.125 -3.602 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -14.690 4.126 -4.612 1.00 0.00 H new ATOM 615 N PHE A 39 -13.061 0.309 -4.410 1.00 0.00 N ATOM 616 CA PHE A 39 -12.182 -0.430 -5.371 1.00 0.00 C ATOM 617 C PHE A 39 -12.708 -1.843 -5.616 1.00 0.00 C ATOM 618 O PHE A 39 -13.190 -2.165 -6.682 1.00 0.00 O ATOM 619 CB PHE A 39 -10.774 -0.525 -4.781 1.00 0.00 C ATOM 620 CG PHE A 39 -10.079 0.816 -4.871 1.00 0.00 C ATOM 621 CD1 PHE A 39 -10.466 1.868 -4.032 1.00 0.00 C ATOM 622 CD2 PHE A 39 -9.040 1.002 -5.792 1.00 0.00 C ATOM 623 CE1 PHE A 39 -9.816 3.105 -4.114 1.00 0.00 C ATOM 624 CE2 PHE A 39 -8.389 2.239 -5.873 1.00 0.00 C ATOM 625 CZ PHE A 39 -8.775 3.290 -5.035 1.00 0.00 C ATOM 0 H PHE A 39 -13.123 1.314 -4.573 1.00 0.00 H new ATOM 0 HA PHE A 39 -12.170 0.109 -6.318 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -10.828 -0.846 -3.741 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -10.197 -1.279 -5.317 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -11.266 1.725 -3.321 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -8.741 0.191 -6.440 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -10.116 3.917 -3.468 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -7.588 2.382 -6.583 1.00 0.00 H new ATOM 0 HZ PHE A 39 -8.272 4.243 -5.097 1.00 0.00 H new ATOM 635 N THR A 40 -12.603 -2.678 -4.638 1.00 0.00 N ATOM 636 CA THR A 40 -13.074 -4.087 -4.779 1.00 0.00 C ATOM 637 C THR A 40 -11.993 -4.880 -5.516 1.00 0.00 C ATOM 638 O THR A 40 -12.262 -5.596 -6.461 1.00 0.00 O ATOM 639 CB THR A 40 -14.402 -4.132 -5.565 1.00 0.00 C ATOM 640 OG1 THR A 40 -15.057 -2.875 -5.469 1.00 0.00 O ATOM 641 CG2 THR A 40 -15.312 -5.221 -4.986 1.00 0.00 C ATOM 0 H THR A 40 -12.205 -2.450 -3.727 1.00 0.00 H new ATOM 0 HA THR A 40 -13.252 -4.522 -3.796 1.00 0.00 H new ATOM 0 HB THR A 40 -14.189 -4.355 -6.610 1.00 0.00 H new ATOM 0 HG1 THR A 40 -14.941 -2.381 -6.307 1.00 0.00 H new ATOM 0 HG21 THR A 40 -16.248 -5.248 -5.545 1.00 0.00 H new ATOM 0 HG22 THR A 40 -14.816 -6.188 -5.062 1.00 0.00 H new ATOM 0 HG23 THR A 40 -15.521 -5.002 -3.939 1.00 0.00 H new ATOM 649 N GLY A 41 -10.765 -4.742 -5.093 1.00 0.00 N ATOM 650 CA GLY A 41 -9.655 -5.468 -5.770 1.00 0.00 C ATOM 651 C GLY A 41 -9.698 -6.952 -5.401 1.00 0.00 C ATOM 652 O GLY A 41 -8.681 -7.605 -5.317 1.00 0.00 O ATOM 0 H GLY A 41 -10.484 -4.157 -4.307 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.739 -5.351 -6.850 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.697 -5.039 -5.476 1.00 0.00 H new ATOM 656 N GLU A 42 -10.874 -7.479 -5.192 1.00 0.00 N ATOM 657 CA GLU A 42 -11.027 -8.928 -4.848 1.00 0.00 C ATOM 658 C GLU A 42 -10.054 -9.338 -3.740 1.00 0.00 C ATOM 659 O GLU A 42 -9.480 -10.408 -3.760 1.00 0.00 O ATOM 660 CB GLU A 42 -10.829 -9.788 -6.113 1.00 0.00 C ATOM 661 CG GLU A 42 -9.356 -10.207 -6.295 1.00 0.00 C ATOM 662 CD GLU A 42 -9.026 -10.302 -7.787 1.00 0.00 C ATOM 663 OE1 GLU A 42 -9.092 -9.284 -8.457 1.00 0.00 O ATOM 664 OE2 GLU A 42 -8.708 -11.392 -8.234 1.00 0.00 O ATOM 0 H GLU A 42 -11.751 -6.961 -5.245 1.00 0.00 H new ATOM 0 HA GLU A 42 -12.035 -9.094 -4.469 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -11.455 -10.678 -6.049 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -11.159 -9.228 -6.988 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.700 -9.482 -5.813 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -9.179 -11.168 -5.812 1.00 0.00 H new ATOM 671 N CYS A 43 -9.873 -8.497 -2.768 1.00 0.00 N ATOM 672 CA CYS A 43 -8.958 -8.816 -1.661 1.00 0.00 C ATOM 673 C CYS A 43 -9.764 -9.210 -0.420 1.00 0.00 C ATOM 674 O CYS A 43 -9.873 -10.397 -0.161 1.00 0.00 O ATOM 675 CB CYS A 43 -8.148 -7.571 -1.368 1.00 0.00 C ATOM 676 SG CYS A 43 -7.017 -7.231 -2.742 1.00 0.00 S ATOM 677 OXT CYS A 43 -10.257 -8.317 0.247 1.00 0.00 O ATOM 0 H CYS A 43 -10.331 -7.588 -2.698 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.306 -9.647 -1.928 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -8.814 -6.722 -1.215 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.583 -7.703 -0.445 1.00 0.00 H new TER 683 CYS A 43