USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 462 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 26 LYS NZ :NH3+ -109:sc= 0.366 (180deg=0) USER MOD Set 1.2: A 28 THR OG1 : rot -130:sc= 0.486 USER MOD Single : A 1 TRP N :NH3+ 137:sc= 0.098 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -131:sc= 1.03 (180deg=-0.00836) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.0044) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -176:sc= 0.666 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 149:sc= -1.46 (180deg=-2.5!) USER MOD Single : A 38 SER OG : rot 63:sc= 1.31 USER MOD Single : A 40 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -1.07 K(o=-1.1,f=-5.1!) USER MOD Single : A 45 ASN : amide:sc= 0.0446 K(o=0.045,f=-0.87!) USER MOD Single : A 48 GLN : amide:sc= -0.874 K(o=-0.87,f=-3.8!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 143:sc= 0.0856 (180deg=-0.167) USER MOD Single : A 60 LYS NZ :NH3+ -153:sc= -1.23 (180deg=-1.31!) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 11.739 -13.228 3.112 1.00 0.00 N ATOM 2 CA TRP A 1 11.305 -12.166 2.255 1.00 0.00 C ATOM 3 C TRP A 1 12.470 -11.201 2.153 1.00 0.00 C ATOM 4 O TRP A 1 13.241 -11.015 3.090 1.00 0.00 O ATOM 5 CB TRP A 1 9.952 -11.521 2.740 1.00 0.00 C ATOM 6 CG TRP A 1 9.536 -10.189 2.133 1.00 0.00 C ATOM 7 CD1 TRP A 1 8.689 -9.919 1.097 1.00 0.00 C ATOM 8 CD2 TRP A 1 10.052 -8.919 2.574 1.00 0.00 C ATOM 9 NE1 TRP A 1 8.633 -8.585 0.860 1.00 0.00 N ATOM 10 CE2 TRP A 1 9.511 -7.949 1.715 1.00 0.00 C ATOM 11 CE3 TRP A 1 10.920 -8.560 3.612 1.00 0.00 C ATOM 12 CZ2 TRP A 1 9.845 -6.614 1.863 1.00 0.00 C ATOM 13 CZ3 TRP A 1 11.198 -7.200 3.803 1.00 0.00 C ATOM 14 CH2 TRP A 1 10.674 -6.237 2.932 1.00 0.00 C ATOM 0 H1 TRP A 1 10.977 -13.472 3.776 1.00 0.00 H new ATOM 0 H2 TRP A 1 11.978 -14.062 2.538 1.00 0.00 H new ATOM 0 H3 TRP A 1 12.578 -12.923 3.645 1.00 0.00 H new ATOM 0 HA TRP A 1 11.052 -12.527 1.258 1.00 0.00 H new ATOM 0 HB2 TRP A 1 9.153 -12.238 2.550 1.00 0.00 H new ATOM 0 HB3 TRP A 1 10.013 -11.391 3.820 1.00 0.00 H new ATOM 0 HD1 TRP A 1 8.139 -10.665 0.542 1.00 0.00 H new ATOM 0 HE1 TRP A 1 8.041 -8.128 0.166 1.00 0.00 H new ATOM 0 HE3 TRP A 1 11.364 -9.311 4.249 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 9.474 -5.875 1.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 11.822 -6.892 4.629 1.00 0.00 H new ATOM 0 HH2 TRP A 1 10.910 -5.194 3.084 1.00 0.00 H new ATOM 25 N GLN A 2 12.585 -10.548 0.976 1.00 0.00 N ATOM 26 CA GLN A 2 13.522 -9.503 0.605 1.00 0.00 C ATOM 27 C GLN A 2 12.605 -8.659 -0.269 1.00 0.00 C ATOM 28 O GLN A 2 11.801 -9.306 -0.940 1.00 0.00 O ATOM 29 CB GLN A 2 14.731 -10.056 -0.203 1.00 0.00 C ATOM 30 CG GLN A 2 15.706 -10.898 0.663 1.00 0.00 C ATOM 31 CD GLN A 2 16.758 -11.603 -0.178 1.00 0.00 C ATOM 32 OE1 GLN A 2 16.854 -12.821 -0.224 1.00 0.00 O ATOM 33 NE2 GLN A 2 17.608 -10.841 -0.884 1.00 0.00 N ATOM 0 H GLN A 2 11.960 -10.771 0.201 1.00 0.00 H new ATOM 0 HA GLN A 2 13.991 -8.984 1.441 1.00 0.00 H new ATOM 0 HB2 GLN A 2 14.362 -10.670 -1.025 1.00 0.00 H new ATOM 0 HB3 GLN A 2 15.276 -9.223 -0.647 1.00 0.00 H new ATOM 0 HG2 GLN A 2 16.198 -10.250 1.388 1.00 0.00 H new ATOM 0 HG3 GLN A 2 15.140 -11.638 1.229 1.00 0.00 H new ATOM 0 HE21 GLN A 2 17.531 -9.824 -0.849 1.00 0.00 H new ATOM 0 HE22 GLN A 2 18.330 -11.278 -1.456 1.00 0.00 H new ATOM 42 N PRO A 3 12.626 -7.306 -0.327 1.00 0.00 N ATOM 43 CA PRO A 3 11.568 -6.475 -0.923 1.00 0.00 C ATOM 44 C PRO A 3 11.437 -6.467 -2.472 1.00 0.00 C ATOM 45 O PRO A 3 12.392 -6.048 -3.129 1.00 0.00 O ATOM 46 CB PRO A 3 11.846 -5.050 -0.368 1.00 0.00 C ATOM 47 CG PRO A 3 13.319 -5.071 0.063 1.00 0.00 C ATOM 48 CD PRO A 3 13.560 -6.519 0.467 1.00 0.00 C ATOM 0 HA PRO A 3 10.603 -6.899 -0.645 1.00 0.00 H new ATOM 0 HB2 PRO A 3 11.668 -4.289 -1.128 1.00 0.00 H new ATOM 0 HB3 PRO A 3 11.192 -4.820 0.473 1.00 0.00 H new ATOM 0 HG2 PRO A 3 13.978 -4.768 -0.751 1.00 0.00 H new ATOM 0 HG3 PRO A 3 13.503 -4.389 0.893 1.00 0.00 H new ATOM 0 HD2 PRO A 3 14.590 -6.815 0.269 1.00 0.00 H new ATOM 0 HD3 PRO A 3 13.387 -6.663 1.533 1.00 0.00 H new ATOM 56 N PRO A 4 10.308 -6.980 -3.056 1.00 0.00 N ATOM 57 CA PRO A 4 9.983 -7.009 -4.492 1.00 0.00 C ATOM 58 C PRO A 4 9.484 -5.659 -5.063 1.00 0.00 C ATOM 59 O PRO A 4 10.264 -4.709 -5.090 1.00 0.00 O ATOM 60 CB PRO A 4 8.928 -8.159 -4.606 1.00 0.00 C ATOM 61 CG PRO A 4 9.163 -8.972 -3.335 1.00 0.00 C ATOM 62 CD PRO A 4 9.394 -7.848 -2.323 1.00 0.00 C ATOM 0 HA PRO A 4 10.869 -7.188 -5.101 1.00 0.00 H new ATOM 0 HB2 PRO A 4 7.911 -7.770 -4.653 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.081 -8.759 -5.503 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.306 -9.593 -3.076 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.023 -9.636 -3.421 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.468 -7.338 -2.058 1.00 0.00 H new ATOM 0 HD3 PRO A 4 9.832 -8.215 -1.395 1.00 0.00 H new ATOM 70 N TRP A 5 8.197 -5.563 -5.551 1.00 0.00 N ATOM 71 CA TRP A 5 7.548 -4.406 -6.160 1.00 0.00 C ATOM 72 C TRP A 5 6.918 -3.438 -5.178 1.00 0.00 C ATOM 73 O TRP A 5 7.352 -2.298 -5.027 1.00 0.00 O ATOM 74 CB TRP A 5 6.443 -4.713 -7.245 1.00 0.00 C ATOM 75 CG TRP A 5 5.446 -5.878 -7.200 1.00 0.00 C ATOM 76 CD1 TRP A 5 5.597 -7.174 -7.607 1.00 0.00 C ATOM 77 CD2 TRP A 5 4.032 -5.646 -7.174 1.00 0.00 C ATOM 78 NE1 TRP A 5 4.350 -7.768 -7.813 1.00 0.00 N ATOM 79 CE2 TRP A 5 3.383 -6.808 -7.628 1.00 0.00 C ATOM 80 CE3 TRP A 5 3.303 -4.552 -6.779 1.00 0.00 C ATOM 81 CZ2 TRP A 5 1.985 -6.855 -7.722 1.00 0.00 C ATOM 82 CZ3 TRP A 5 1.929 -4.558 -6.894 1.00 0.00 C ATOM 83 CH2 TRP A 5 1.258 -5.692 -7.381 1.00 0.00 C ATOM 0 H TRP A 5 7.566 -6.364 -5.513 1.00 0.00 H new ATOM 0 HA TRP A 5 8.413 -3.956 -6.647 1.00 0.00 H new ATOM 0 HB2 TRP A 5 5.839 -3.809 -7.317 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.976 -4.816 -8.190 1.00 0.00 H new ATOM 0 HD1 TRP A 5 6.546 -7.669 -7.749 1.00 0.00 H new ATOM 0 HE1 TRP A 5 4.185 -8.744 -8.058 1.00 0.00 H new ATOM 0 HE3 TRP A 5 3.807 -3.685 -6.377 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.479 -7.753 -8.045 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 1.364 -3.683 -6.607 1.00 0.00 H new ATOM 0 HH2 TRP A 5 0.184 -5.675 -7.495 1.00 0.00 H new ATOM 94 N TYR A 6 5.823 -3.907 -4.523 1.00 0.00 N ATOM 95 CA TYR A 6 4.835 -3.291 -3.622 1.00 0.00 C ATOM 96 C TYR A 6 5.314 -2.179 -2.751 1.00 0.00 C ATOM 97 O TYR A 6 4.829 -1.064 -2.854 1.00 0.00 O ATOM 98 CB TYR A 6 4.100 -4.386 -2.771 1.00 0.00 C ATOM 99 CG TYR A 6 4.195 -5.752 -3.398 1.00 0.00 C ATOM 100 CD1 TYR A 6 5.254 -6.601 -3.039 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.204 -6.240 -4.253 1.00 0.00 C ATOM 102 CE1 TYR A 6 5.272 -7.930 -3.526 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.220 -7.565 -4.709 1.00 0.00 C ATOM 104 CZ TYR A 6 4.274 -8.400 -4.374 1.00 0.00 C ATOM 105 OH TYR A 6 4.306 -9.712 -4.894 1.00 0.00 O ATOM 0 H TYR A 6 5.584 -4.891 -4.644 1.00 0.00 H new ATOM 0 HA TYR A 6 4.140 -2.800 -4.304 1.00 0.00 H new ATOM 0 HB2 TYR A 6 4.531 -4.416 -1.770 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.051 -4.112 -2.658 1.00 0.00 H new ATOM 0 HD1 TYR A 6 6.047 -6.244 -2.398 1.00 0.00 H new ATOM 0 HD2 TYR A 6 2.408 -5.582 -4.569 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.075 -8.591 -3.234 1.00 0.00 H new ATOM 0 HE2 TYR A 6 2.411 -7.935 -5.321 1.00 0.00 H new ATOM 0 HH TYR A 6 3.523 -9.857 -5.466 1.00 0.00 H new ATOM 115 N CYS A 7 6.347 -2.457 -1.938 1.00 0.00 N ATOM 116 CA CYS A 7 7.000 -1.605 -0.963 1.00 0.00 C ATOM 117 C CYS A 7 7.552 -0.292 -1.512 1.00 0.00 C ATOM 118 O CYS A 7 7.370 0.774 -0.936 1.00 0.00 O ATOM 119 CB CYS A 7 8.121 -2.397 -0.203 1.00 0.00 C ATOM 120 SG CYS A 7 7.768 -4.185 -0.185 1.00 0.00 S ATOM 0 H CYS A 7 6.780 -3.380 -1.960 1.00 0.00 H new ATOM 0 HA CYS A 7 6.210 -1.312 -0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.084 -2.219 -0.681 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.200 -2.029 0.820 1.00 0.00 H new ATOM 125 N LYS A 8 8.222 -0.419 -2.686 1.00 0.00 N ATOM 126 CA LYS A 8 8.909 0.600 -3.459 1.00 0.00 C ATOM 127 C LYS A 8 8.037 1.241 -4.542 1.00 0.00 C ATOM 128 O LYS A 8 8.411 2.252 -5.133 1.00 0.00 O ATOM 129 CB LYS A 8 10.097 -0.104 -4.183 1.00 0.00 C ATOM 130 CG LYS A 8 11.169 -0.662 -3.241 1.00 0.00 C ATOM 131 CD LYS A 8 12.022 -1.711 -3.962 1.00 0.00 C ATOM 132 CE LYS A 8 13.287 -2.137 -3.211 1.00 0.00 C ATOM 133 NZ LYS A 8 14.259 -1.023 -3.165 1.00 0.00 N ATOM 0 H LYS A 8 8.290 -1.329 -3.141 1.00 0.00 H new ATOM 0 HA LYS A 8 9.211 1.390 -2.772 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.705 -0.919 -4.791 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.564 0.607 -4.865 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.804 0.148 -2.882 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.696 -1.108 -2.366 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.410 -2.594 -4.144 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.310 -1.317 -4.937 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.030 -2.445 -2.198 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.736 -3.000 -3.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.195 -1.367 -3.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.950 -0.266 -3.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.317 -0.652 -2.195 1.00 0.00 H new ATOM 147 N GLU A 9 6.868 0.622 -4.861 1.00 0.00 N ATOM 148 CA GLU A 9 5.928 0.984 -5.919 1.00 0.00 C ATOM 149 C GLU A 9 5.145 2.280 -5.621 1.00 0.00 C ATOM 150 O GLU A 9 4.684 2.407 -4.486 1.00 0.00 O ATOM 151 CB GLU A 9 4.986 -0.222 -6.158 1.00 0.00 C ATOM 152 CG GLU A 9 4.037 -0.186 -7.381 1.00 0.00 C ATOM 153 CD GLU A 9 2.576 -0.140 -6.977 1.00 0.00 C ATOM 154 OE1 GLU A 9 2.078 0.944 -6.568 1.00 0.00 O ATOM 155 OE2 GLU A 9 1.944 -1.223 -7.080 1.00 0.00 O ATOM 0 H GLU A 9 6.551 -0.196 -4.341 1.00 0.00 H new ATOM 0 HA GLU A 9 6.489 1.206 -6.827 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.606 -1.115 -6.245 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.372 -0.346 -5.266 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.270 0.686 -7.993 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.213 -1.066 -8.000 1.00 0.00 H new ATOM 162 N PRO A 10 4.943 3.257 -6.543 1.00 0.00 N ATOM 163 CA PRO A 10 4.447 4.602 -6.226 1.00 0.00 C ATOM 164 C PRO A 10 3.013 4.760 -5.685 1.00 0.00 C ATOM 165 O PRO A 10 2.068 4.247 -6.290 1.00 0.00 O ATOM 166 CB PRO A 10 4.611 5.391 -7.551 1.00 0.00 C ATOM 167 CG PRO A 10 5.773 4.685 -8.238 1.00 0.00 C ATOM 168 CD PRO A 10 5.488 3.222 -7.899 1.00 0.00 C ATOM 0 HA PRO A 10 5.024 4.963 -5.374 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.705 5.355 -8.155 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.831 6.443 -7.368 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.782 4.862 -9.313 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.738 5.014 -7.853 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.778 2.784 -8.600 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.396 2.620 -7.946 1.00 0.00 H new ATOM 176 N VAL A 11 2.857 5.530 -4.565 1.00 0.00 N ATOM 177 CA VAL A 11 1.599 5.915 -3.901 1.00 0.00 C ATOM 178 C VAL A 11 0.830 7.057 -4.622 1.00 0.00 C ATOM 179 O VAL A 11 1.379 8.118 -4.909 1.00 0.00 O ATOM 180 CB VAL A 11 1.863 6.224 -2.422 1.00 0.00 C ATOM 181 CG1 VAL A 11 2.881 7.382 -2.202 1.00 0.00 C ATOM 182 CG2 VAL A 11 0.541 6.459 -1.662 1.00 0.00 C ATOM 0 H VAL A 11 3.667 5.917 -4.081 1.00 0.00 H new ATOM 0 HA VAL A 11 0.926 5.060 -3.964 1.00 0.00 H new ATOM 0 HB VAL A 11 2.341 5.339 -2.001 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.020 7.546 -1.133 1.00 0.00 H new ATOM 0 HG12 VAL A 11 3.836 7.118 -2.656 1.00 0.00 H new ATOM 0 HG13 VAL A 11 2.500 8.294 -2.663 1.00 0.00 H new ATOM 0 HG21 VAL A 11 0.756 6.676 -0.616 1.00 0.00 H new ATOM 0 HG22 VAL A 11 0.011 7.302 -2.106 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.080 5.565 -1.727 1.00 0.00 H new ATOM 192 N ARG A 12 -0.467 6.822 -4.984 1.00 0.00 N ATOM 193 CA ARG A 12 -1.338 7.705 -5.772 1.00 0.00 C ATOM 194 C ARG A 12 -2.820 7.605 -5.364 1.00 0.00 C ATOM 195 O ARG A 12 -3.324 6.489 -5.250 1.00 0.00 O ATOM 196 CB ARG A 12 -1.229 7.273 -7.229 1.00 0.00 C ATOM 197 CG ARG A 12 -0.076 7.958 -7.945 1.00 0.00 C ATOM 198 CD ARG A 12 -0.553 9.126 -8.820 1.00 0.00 C ATOM 199 NE ARG A 12 -1.012 10.203 -7.861 1.00 0.00 N ATOM 200 CZ ARG A 12 -2.197 10.803 -7.870 1.00 0.00 C ATOM 201 NH1 ARG A 12 -3.114 10.566 -8.792 1.00 0.00 N ATOM 202 NH2 ARG A 12 -2.431 11.698 -6.925 1.00 0.00 N ATOM 0 H ARG A 12 -0.944 5.962 -4.712 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.016 8.733 -5.604 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.094 6.192 -7.277 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.162 7.501 -7.745 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.640 8.325 -7.210 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.448 7.231 -8.565 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.252 9.489 -9.459 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.366 8.816 -9.477 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.351 10.495 -7.142 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.926 9.897 -9.539 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.010 11.052 -8.757 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.715 11.903 -6.228 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.327 12.184 -6.893 1.00 0.00 H new ATOM 216 N ILE A 13 -3.597 8.716 -5.154 1.00 0.00 N ATOM 217 CA ILE A 13 -5.016 8.652 -4.768 1.00 0.00 C ATOM 218 C ILE A 13 -6.062 8.578 -5.899 1.00 0.00 C ATOM 219 O ILE A 13 -7.010 7.785 -5.823 1.00 0.00 O ATOM 220 CB ILE A 13 -5.371 9.680 -3.676 1.00 0.00 C ATOM 221 CG1 ILE A 13 -6.542 9.145 -2.832 1.00 0.00 C ATOM 222 CG2 ILE A 13 -5.672 11.108 -4.161 1.00 0.00 C ATOM 223 CD1 ILE A 13 -6.940 9.946 -1.578 1.00 0.00 C ATOM 0 H ILE A 13 -3.244 9.668 -5.251 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.100 7.655 -4.336 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.464 9.787 -3.082 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.417 9.075 -3.478 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.295 8.131 -2.519 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.908 11.741 -3.305 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.800 11.508 -4.678 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.522 11.089 -4.844 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.777 9.454 -1.083 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.093 9.997 -0.894 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.233 10.955 -1.868 1.00 0.00 H new ATOM 235 N GLY A 14 -5.953 9.467 -6.928 1.00 0.00 N ATOM 236 CA GLY A 14 -6.989 9.657 -7.970 1.00 0.00 C ATOM 237 C GLY A 14 -8.160 10.604 -7.642 1.00 0.00 C ATOM 238 O GLY A 14 -8.160 11.367 -6.674 1.00 0.00 O ATOM 0 H GLY A 14 -5.140 10.070 -7.052 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.498 10.028 -8.870 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.405 8.679 -8.214 1.00 0.00 H new ATOM 285 N LYS A 18 -14.945 7.578 -5.154 1.00 0.00 N ATOM 286 CA LYS A 18 -15.062 8.185 -3.845 1.00 0.00 C ATOM 287 C LYS A 18 -13.659 8.080 -3.316 1.00 0.00 C ATOM 288 O LYS A 18 -12.707 8.126 -4.091 1.00 0.00 O ATOM 289 CB LYS A 18 -16.195 7.524 -2.984 1.00 0.00 C ATOM 290 CG LYS A 18 -16.001 6.105 -2.418 1.00 0.00 C ATOM 291 CD LYS A 18 -17.318 5.413 -2.013 1.00 0.00 C ATOM 292 CE LYS A 18 -18.136 6.111 -0.913 1.00 0.00 C ATOM 293 NZ LYS A 18 -17.411 6.091 0.378 1.00 0.00 N ATOM 0 HA LYS A 18 -15.395 9.223 -3.841 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -16.390 8.186 -2.140 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -17.099 7.510 -3.593 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -15.494 5.493 -3.163 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -15.346 6.157 -1.548 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -17.944 5.320 -2.900 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -17.086 4.402 -1.679 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -18.340 7.141 -1.204 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -19.100 5.615 -0.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -17.983 6.568 1.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -17.239 5.106 0.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -16.502 6.585 0.273 1.00 0.00 H new ATOM 307 N GLN A 19 -13.467 7.873 -2.004 1.00 0.00 N ATOM 308 CA GLN A 19 -12.188 7.559 -1.427 1.00 0.00 C ATOM 309 C GLN A 19 -12.533 6.276 -0.667 1.00 0.00 C ATOM 310 O GLN A 19 -13.328 6.326 0.267 1.00 0.00 O ATOM 311 CB GLN A 19 -11.583 8.703 -0.535 1.00 0.00 C ATOM 312 CG GLN A 19 -11.881 10.205 -0.863 1.00 0.00 C ATOM 313 CD GLN A 19 -11.687 10.659 -2.316 1.00 0.00 C ATOM 314 OE1 GLN A 19 -12.612 11.120 -2.974 1.00 0.00 O ATOM 315 NE2 GLN A 19 -10.458 10.580 -2.866 1.00 0.00 N ATOM 0 H GLN A 19 -14.220 7.924 -1.318 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.386 7.440 -2.155 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -11.916 8.524 0.488 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -10.500 8.580 -0.544 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -12.912 10.414 -0.579 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -11.244 10.822 -0.229 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.681 10.198 -2.326 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -10.305 10.903 -3.822 1.00 0.00 H new ATOM 324 N PHE A 20 -11.999 5.092 -1.084 1.00 0.00 N ATOM 325 CA PHE A 20 -12.227 3.774 -0.481 1.00 0.00 C ATOM 326 C PHE A 20 -11.104 3.488 0.519 1.00 0.00 C ATOM 327 O PHE A 20 -9.974 3.875 0.243 1.00 0.00 O ATOM 328 CB PHE A 20 -12.215 2.619 -1.536 1.00 0.00 C ATOM 329 CG PHE A 20 -13.134 2.859 -2.721 1.00 0.00 C ATOM 330 CD1 PHE A 20 -14.535 2.773 -2.547 1.00 0.00 C ATOM 331 CD2 PHE A 20 -12.643 3.092 -4.032 1.00 0.00 C ATOM 332 CE1 PHE A 20 -15.410 2.900 -3.641 1.00 0.00 C ATOM 333 CE2 PHE A 20 -13.519 3.227 -5.118 1.00 0.00 C ATOM 334 CZ PHE A 20 -14.900 3.129 -4.921 1.00 0.00 C ATOM 0 H PHE A 20 -11.372 5.044 -1.887 1.00 0.00 H new ATOM 0 HA PHE A 20 -13.209 3.803 -0.008 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -11.197 2.483 -1.900 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -12.505 1.689 -1.046 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -14.939 2.607 -1.559 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -11.578 3.166 -4.195 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -16.477 2.820 -3.491 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -13.127 3.407 -6.108 1.00 0.00 H new ATOM 0 HZ PHE A 20 -15.573 3.231 -5.760 1.00 0.00 H new ATOM 344 N SER A 21 -11.357 2.806 1.676 1.00 0.00 N ATOM 345 CA SER A 21 -10.397 2.533 2.772 1.00 0.00 C ATOM 346 C SER A 21 -9.246 1.574 2.433 1.00 0.00 C ATOM 347 O SER A 21 -9.466 0.383 2.229 1.00 0.00 O ATOM 348 CB SER A 21 -11.168 1.943 4.019 1.00 0.00 C ATOM 349 OG SER A 21 -10.480 2.048 5.274 1.00 0.00 O ATOM 0 H SER A 21 -12.280 2.417 1.871 1.00 0.00 H new ATOM 0 HA SER A 21 -9.938 3.500 2.975 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.127 2.453 4.106 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.382 0.891 3.828 1.00 0.00 H new ATOM 0 HG SER A 21 -11.033 1.660 5.984 1.00 0.00 H new ATOM 355 N SER A 22 -7.973 2.064 2.391 1.00 0.00 N ATOM 356 CA SER A 22 -6.784 1.252 2.131 1.00 0.00 C ATOM 357 C SER A 22 -5.771 1.292 3.280 1.00 0.00 C ATOM 358 O SER A 22 -6.009 1.803 4.369 1.00 0.00 O ATOM 359 CB SER A 22 -6.070 1.642 0.769 1.00 0.00 C ATOM 360 OG SER A 22 -5.091 2.671 0.846 1.00 0.00 O ATOM 0 H SER A 22 -7.759 3.050 2.541 1.00 0.00 H new ATOM 0 HA SER A 22 -7.153 0.230 2.046 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.597 0.748 0.362 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.835 1.950 0.057 1.00 0.00 H new ATOM 0 HG SER A 22 -4.766 2.881 -0.054 1.00 0.00 H new ATOM 366 N PHE A 23 -4.560 0.785 2.961 1.00 0.00 N ATOM 367 CA PHE A 23 -3.327 0.819 3.715 1.00 0.00 C ATOM 368 C PHE A 23 -2.250 0.847 2.643 1.00 0.00 C ATOM 369 O PHE A 23 -2.389 0.060 1.715 1.00 0.00 O ATOM 370 CB PHE A 23 -3.151 -0.477 4.567 1.00 0.00 C ATOM 371 CG PHE A 23 -3.817 -0.311 5.905 1.00 0.00 C ATOM 372 CD1 PHE A 23 -3.163 0.409 6.923 1.00 0.00 C ATOM 373 CD2 PHE A 23 -5.092 -0.847 6.165 1.00 0.00 C ATOM 374 CE1 PHE A 23 -3.764 0.588 8.178 1.00 0.00 C ATOM 375 CE2 PHE A 23 -5.695 -0.682 7.426 1.00 0.00 C ATOM 376 CZ PHE A 23 -5.027 0.032 8.435 1.00 0.00 C ATOM 0 H PHE A 23 -4.429 0.296 2.075 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.295 1.663 4.403 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.582 -1.329 4.041 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.091 -0.690 4.704 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.186 0.829 6.735 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.612 -1.390 5.390 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.256 1.153 8.945 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.670 -1.104 7.618 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.484 0.153 9.406 1.00 0.00 H new ATOM 386 N TYR A 24 -1.156 1.659 2.708 1.00 0.00 N ATOM 387 CA TYR A 24 -0.031 1.591 1.750 1.00 0.00 C ATOM 388 C TYR A 24 1.261 1.262 2.496 1.00 0.00 C ATOM 389 O TYR A 24 1.392 1.606 3.667 1.00 0.00 O ATOM 390 CB TYR A 24 0.105 2.813 0.774 1.00 0.00 C ATOM 391 CG TYR A 24 0.812 4.067 1.263 1.00 0.00 C ATOM 392 CD1 TYR A 24 0.170 5.065 2.020 1.00 0.00 C ATOM 393 CD2 TYR A 24 2.159 4.266 0.900 1.00 0.00 C ATOM 394 CE1 TYR A 24 0.847 6.247 2.381 1.00 0.00 C ATOM 395 CE2 TYR A 24 2.851 5.419 1.293 1.00 0.00 C ATOM 396 CZ TYR A 24 2.197 6.414 2.020 1.00 0.00 C ATOM 397 OH TYR A 24 2.927 7.572 2.359 1.00 0.00 O ATOM 0 H TYR A 24 -1.037 2.374 3.426 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.261 0.777 1.063 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.627 2.466 -0.118 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.899 3.101 0.463 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.855 4.923 2.328 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.666 3.518 0.309 1.00 0.00 H new ATOM 0 HE1 TYR A 24 0.333 7.021 2.932 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.892 5.538 1.033 1.00 0.00 H new ATOM 0 HH TYR A 24 3.843 7.493 2.019 1.00 0.00 H new ATOM 407 N PHE A 25 2.270 0.605 1.858 1.00 0.00 N ATOM 408 CA PHE A 25 3.519 0.251 2.533 1.00 0.00 C ATOM 409 C PHE A 25 4.495 1.375 2.247 1.00 0.00 C ATOM 410 O PHE A 25 4.758 1.662 1.074 1.00 0.00 O ATOM 411 CB PHE A 25 4.079 -1.149 2.063 1.00 0.00 C ATOM 412 CG PHE A 25 5.075 -1.720 3.054 1.00 0.00 C ATOM 413 CD1 PHE A 25 6.445 -1.368 3.017 1.00 0.00 C ATOM 414 CD2 PHE A 25 4.656 -2.650 4.035 1.00 0.00 C ATOM 415 CE1 PHE A 25 7.345 -1.936 3.937 1.00 0.00 C ATOM 416 CE2 PHE A 25 5.537 -3.155 4.978 1.00 0.00 C ATOM 417 CZ PHE A 25 6.885 -2.815 4.921 1.00 0.00 C ATOM 0 H PHE A 25 2.228 0.317 0.880 1.00 0.00 H new ATOM 0 HA PHE A 25 3.355 0.141 3.605 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.252 -1.847 1.936 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.557 -1.041 1.089 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.800 -0.662 2.281 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.626 -2.974 4.049 1.00 0.00 H new ATOM 0 HE1 PHE A 25 8.396 -1.692 3.883 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.178 -3.812 5.756 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.577 -3.231 5.638 1.00 0.00 H new ATOM 427 N LYS A 26 5.034 2.043 3.311 1.00 0.00 N ATOM 428 CA LYS A 26 6.025 3.070 3.180 1.00 0.00 C ATOM 429 C LYS A 26 7.401 2.443 3.252 1.00 0.00 C ATOM 430 O LYS A 26 7.828 1.996 4.317 1.00 0.00 O ATOM 431 CB LYS A 26 5.877 4.167 4.217 1.00 0.00 C ATOM 432 CG LYS A 26 6.292 5.460 3.554 1.00 0.00 C ATOM 433 CD LYS A 26 6.060 6.636 4.453 1.00 0.00 C ATOM 434 CE LYS A 26 7.307 7.434 4.826 1.00 0.00 C ATOM 435 NZ LYS A 26 7.872 8.138 3.648 1.00 0.00 N ATOM 0 H LYS A 26 4.767 1.856 4.277 1.00 0.00 H new ATOM 0 HA LYS A 26 5.884 3.550 2.212 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.848 4.228 4.570 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.501 3.962 5.087 1.00 0.00 H new ATOM 0 HG2 LYS A 26 7.347 5.410 3.284 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.732 5.592 2.628 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.352 7.308 3.968 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.588 6.283 5.370 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.058 8.160 5.601 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.057 6.764 5.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.765 7.684 3.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.197 8.090 2.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.051 9.133 3.891 1.00 0.00 H new ATOM 449 N TRP A 27 8.134 2.384 2.114 1.00 0.00 N ATOM 450 CA TRP A 27 9.466 1.795 1.908 1.00 0.00 C ATOM 451 C TRP A 27 10.581 2.238 2.863 1.00 0.00 C ATOM 452 O TRP A 27 11.428 1.464 3.300 1.00 0.00 O ATOM 453 CB TRP A 27 9.829 2.052 0.407 1.00 0.00 C ATOM 454 CG TRP A 27 11.254 2.144 -0.081 1.00 0.00 C ATOM 455 CD1 TRP A 27 11.932 3.191 -0.622 1.00 0.00 C ATOM 456 CD2 TRP A 27 12.179 1.068 0.051 1.00 0.00 C ATOM 457 NE1 TRP A 27 13.244 2.836 -0.820 1.00 0.00 N ATOM 458 CE2 TRP A 27 13.424 1.537 -0.396 1.00 0.00 C ATOM 459 CE3 TRP A 27 12.015 -0.214 0.540 1.00 0.00 C ATOM 460 CZ2 TRP A 27 14.552 0.722 -0.351 1.00 0.00 C ATOM 461 CZ3 TRP A 27 13.142 -1.038 0.605 1.00 0.00 C ATOM 462 CH2 TRP A 27 14.399 -0.579 0.168 1.00 0.00 C ATOM 0 H TRP A 27 7.772 2.783 1.248 1.00 0.00 H new ATOM 0 HA TRP A 27 9.400 0.735 2.151 1.00 0.00 H new ATOM 0 HB2 TRP A 27 9.354 1.258 -0.169 1.00 0.00 H new ATOM 0 HB3 TRP A 27 9.342 2.986 0.125 1.00 0.00 H new ATOM 0 HD1 TRP A 27 11.505 4.154 -0.860 1.00 0.00 H new ATOM 0 HE1 TRP A 27 13.967 3.436 -1.216 1.00 0.00 H new ATOM 0 HE3 TRP A 27 11.047 -0.568 0.862 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 15.511 1.075 -0.702 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 13.047 -2.040 0.996 1.00 0.00 H new ATOM 0 HH2 TRP A 27 15.257 -1.232 0.231 1.00 0.00 H new ATOM 473 N THR A 28 10.557 3.541 3.188 1.00 0.00 N ATOM 474 CA THR A 28 11.449 4.298 4.043 1.00 0.00 C ATOM 475 C THR A 28 11.163 4.118 5.532 1.00 0.00 C ATOM 476 O THR A 28 12.078 4.196 6.346 1.00 0.00 O ATOM 477 CB THR A 28 11.318 5.769 3.658 1.00 0.00 C ATOM 478 OG1 THR A 28 9.948 6.041 3.359 1.00 0.00 O ATOM 479 CG2 THR A 28 12.113 5.980 2.359 1.00 0.00 C ATOM 0 H THR A 28 9.827 4.144 2.809 1.00 0.00 H new ATOM 0 HA THR A 28 12.463 3.929 3.891 1.00 0.00 H new ATOM 0 HB THR A 28 11.676 6.409 4.464 1.00 0.00 H new ATOM 0 HG1 THR A 28 9.887 6.503 2.497 1.00 0.00 H new ATOM 0 HG21 THR A 28 12.041 7.024 2.054 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.159 5.722 2.527 1.00 0.00 H new ATOM 0 HG23 THR A 28 11.704 5.344 1.574 1.00 0.00 H new ATOM 487 N ALA A 29 9.880 3.863 5.923 1.00 0.00 N ATOM 488 CA ALA A 29 9.461 3.621 7.308 1.00 0.00 C ATOM 489 C ALA A 29 9.615 2.154 7.689 1.00 0.00 C ATOM 490 O ALA A 29 9.955 1.809 8.820 1.00 0.00 O ATOM 491 CB ALA A 29 7.970 4.014 7.529 1.00 0.00 C ATOM 0 H ALA A 29 9.105 3.822 5.261 1.00 0.00 H new ATOM 0 HA ALA A 29 10.107 4.238 7.933 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.693 3.822 8.566 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.836 5.073 7.308 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.336 3.423 6.868 1.00 0.00 H new ATOM 497 N LYS A 30 9.315 1.272 6.697 1.00 0.00 N ATOM 498 CA LYS A 30 9.338 -0.185 6.762 1.00 0.00 C ATOM 499 C LYS A 30 8.091 -0.768 7.426 1.00 0.00 C ATOM 500 O LYS A 30 8.100 -1.868 7.971 1.00 0.00 O ATOM 501 CB LYS A 30 10.682 -0.820 7.242 1.00 0.00 C ATOM 502 CG LYS A 30 11.263 -1.874 6.273 1.00 0.00 C ATOM 503 CD LYS A 30 11.794 -1.258 4.958 1.00 0.00 C ATOM 504 CE LYS A 30 12.972 -1.994 4.296 1.00 0.00 C ATOM 505 NZ LYS A 30 12.586 -3.317 3.746 1.00 0.00 N ATOM 0 H LYS A 30 9.033 1.601 5.773 1.00 0.00 H new ATOM 0 HA LYS A 30 9.295 -0.500 5.720 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.417 -0.027 7.382 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.525 -1.285 8.215 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.072 -2.409 6.770 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.492 -2.608 6.039 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.972 -1.212 4.243 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.099 -0.231 5.158 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.376 -1.376 3.494 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.769 -2.128 5.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.417 -3.768 3.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.225 -3.920 4.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.845 -3.191 3.027 1.00 0.00 H new ATOM 519 N LYS A 31 6.966 -0.003 7.344 1.00 0.00 N ATOM 520 CA LYS A 31 5.639 -0.383 7.815 1.00 0.00 C ATOM 521 C LYS A 31 4.548 0.234 6.931 1.00 0.00 C ATOM 522 O LYS A 31 4.820 0.986 5.991 1.00 0.00 O ATOM 523 CB LYS A 31 5.425 -0.062 9.333 1.00 0.00 C ATOM 524 CG LYS A 31 4.980 -1.252 10.218 1.00 0.00 C ATOM 525 CD LYS A 31 3.501 -1.691 10.110 1.00 0.00 C ATOM 526 CE LYS A 31 3.066 -2.655 11.233 1.00 0.00 C ATOM 527 NZ LYS A 31 1.639 -3.050 11.080 1.00 0.00 N ATOM 0 H LYS A 31 6.979 0.929 6.929 1.00 0.00 H new ATOM 0 HA LYS A 31 5.562 -1.467 7.728 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.356 0.337 9.735 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.678 0.727 9.416 1.00 0.00 H new ATOM 0 HG2 LYS A 31 5.607 -2.109 9.973 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.182 -0.995 11.258 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.864 -0.807 10.133 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.342 -2.173 9.145 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.696 -3.544 11.217 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.212 -2.178 12.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.504 -4.012 11.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.037 -2.388 11.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.378 -3.026 10.074 1.00 0.00 H new ATOM 541 N CYS A 32 3.264 -0.100 7.242 1.00 0.00 N ATOM 542 CA CYS A 32 2.024 0.252 6.545 1.00 0.00 C ATOM 543 C CYS A 32 1.343 1.504 7.070 1.00 0.00 C ATOM 544 O CYS A 32 0.993 1.563 8.245 1.00 0.00 O ATOM 545 CB CYS A 32 1.016 -0.939 6.672 1.00 0.00 C ATOM 546 SG CYS A 32 1.820 -2.401 6.014 1.00 0.00 S ATOM 0 H CYS A 32 3.069 -0.674 8.063 1.00 0.00 H new ATOM 0 HA CYS A 32 2.306 0.454 5.512 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.734 -1.093 7.714 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.099 -0.726 6.122 1.00 0.00 H new ATOM 551 N LEU A 33 1.108 2.531 6.213 1.00 0.00 N ATOM 552 CA LEU A 33 0.416 3.767 6.578 1.00 0.00 C ATOM 553 C LEU A 33 -1.011 3.754 6.016 1.00 0.00 C ATOM 554 O LEU A 33 -1.187 3.250 4.911 1.00 0.00 O ATOM 555 CB LEU A 33 1.122 5.046 6.028 1.00 0.00 C ATOM 556 CG LEU A 33 2.617 5.232 6.360 1.00 0.00 C ATOM 557 CD1 LEU A 33 2.999 6.669 5.988 1.00 0.00 C ATOM 558 CD2 LEU A 33 2.964 4.973 7.836 1.00 0.00 C ATOM 0 H LEU A 33 1.404 2.510 5.237 1.00 0.00 H new ATOM 0 HA LEU A 33 0.422 3.805 7.667 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.015 5.049 4.943 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.583 5.916 6.404 1.00 0.00 H new ATOM 0 HG LEU A 33 3.180 4.494 5.789 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.053 6.835 6.211 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.824 6.828 4.924 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.392 7.368 6.564 1.00 0.00 H new ATOM 0 HD21 LEU A 33 4.032 5.124 7.990 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.405 5.663 8.468 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.701 3.948 8.097 1.00 0.00 H new ATOM 570 N PRO A 34 -2.071 4.254 6.672 1.00 0.00 N ATOM 571 CA PRO A 34 -3.419 4.331 6.106 1.00 0.00 C ATOM 572 C PRO A 34 -3.602 5.557 5.208 1.00 0.00 C ATOM 573 O PRO A 34 -3.384 6.698 5.616 1.00 0.00 O ATOM 574 CB PRO A 34 -4.297 4.411 7.375 1.00 0.00 C ATOM 575 CG PRO A 34 -3.442 5.173 8.405 1.00 0.00 C ATOM 576 CD PRO A 34 -2.001 4.791 8.030 1.00 0.00 C ATOM 0 HA PRO A 34 -3.663 3.492 5.455 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.233 4.933 7.175 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.558 3.417 7.737 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -3.601 6.249 8.341 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.683 4.875 9.425 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.343 5.659 8.074 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.600 4.051 8.723 1.00 0.00 H new ATOM 584 N PHE A 35 -4.085 5.293 3.975 1.00 0.00 N ATOM 585 CA PHE A 35 -4.542 6.306 3.037 1.00 0.00 C ATOM 586 C PHE A 35 -5.757 5.638 2.403 1.00 0.00 C ATOM 587 O PHE A 35 -6.059 4.479 2.700 1.00 0.00 O ATOM 588 CB PHE A 35 -3.436 6.929 2.076 1.00 0.00 C ATOM 589 CG PHE A 35 -3.223 6.278 0.725 1.00 0.00 C ATOM 590 CD1 PHE A 35 -3.054 4.894 0.669 1.00 0.00 C ATOM 591 CD2 PHE A 35 -3.288 6.996 -0.500 1.00 0.00 C ATOM 592 CE1 PHE A 35 -3.061 4.230 -0.543 1.00 0.00 C ATOM 593 CE2 PHE A 35 -3.261 6.311 -1.733 1.00 0.00 C ATOM 594 CZ PHE A 35 -3.211 4.915 -1.738 1.00 0.00 C ATOM 0 H PHE A 35 -4.164 4.344 3.609 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.811 7.249 3.512 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.691 7.975 1.907 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -2.485 6.915 2.608 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.916 4.335 1.583 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -3.359 8.074 -0.487 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.947 3.156 -0.559 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -3.279 6.860 -2.663 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.289 4.372 -2.669 1.00 0.00 H new ATOM 604 N LEU A 36 -6.480 6.326 1.499 1.00 0.00 N ATOM 605 CA LEU A 36 -7.648 5.831 0.818 1.00 0.00 C ATOM 606 C LEU A 36 -7.329 5.809 -0.665 1.00 0.00 C ATOM 607 O LEU A 36 -6.370 6.433 -1.096 1.00 0.00 O ATOM 608 CB LEU A 36 -8.844 6.796 1.070 1.00 0.00 C ATOM 609 CG LEU A 36 -9.277 6.960 2.550 1.00 0.00 C ATOM 610 CD1 LEU A 36 -9.125 8.421 2.992 1.00 0.00 C ATOM 611 CD2 LEU A 36 -10.711 6.483 2.840 1.00 0.00 C ATOM 0 H LEU A 36 -6.240 7.279 1.226 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.914 4.837 1.177 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -8.583 7.778 0.676 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.701 6.440 0.498 1.00 0.00 H new ATOM 0 HG LEU A 36 -8.612 6.315 3.124 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.433 8.520 4.033 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -8.083 8.725 2.891 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -9.751 9.057 2.366 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -10.937 6.631 3.896 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -11.414 7.055 2.235 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -10.799 5.424 2.595 1.00 0.00 H new ATOM 623 N PHE A 37 -8.145 5.115 -1.477 1.00 0.00 N ATOM 624 CA PHE A 37 -8.006 5.002 -2.933 1.00 0.00 C ATOM 625 C PHE A 37 -9.279 5.481 -3.679 1.00 0.00 C ATOM 626 O PHE A 37 -10.376 5.115 -3.266 1.00 0.00 O ATOM 627 CB PHE A 37 -7.719 3.479 -3.152 1.00 0.00 C ATOM 628 CG PHE A 37 -7.538 3.003 -4.575 1.00 0.00 C ATOM 629 CD1 PHE A 37 -6.621 3.607 -5.458 1.00 0.00 C ATOM 630 CD2 PHE A 37 -8.282 1.892 -5.026 1.00 0.00 C ATOM 631 CE1 PHE A 37 -6.414 3.069 -6.735 1.00 0.00 C ATOM 632 CE2 PHE A 37 -8.089 1.369 -6.311 1.00 0.00 C ATOM 633 CZ PHE A 37 -7.125 1.942 -7.152 1.00 0.00 C ATOM 0 H PHE A 37 -8.949 4.599 -1.120 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.216 5.636 -3.334 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -6.819 3.222 -2.594 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -8.540 2.915 -2.710 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.076 4.487 -5.150 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -9.011 1.438 -4.371 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -5.700 3.529 -7.401 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -8.679 0.531 -6.651 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.932 1.511 -8.123 1.00 0.00 H new ATOM 643 N SER A 38 -9.213 6.277 -4.804 1.00 0.00 N ATOM 644 CA SER A 38 -10.411 6.618 -5.599 1.00 0.00 C ATOM 645 C SER A 38 -10.749 5.601 -6.704 1.00 0.00 C ATOM 646 O SER A 38 -11.901 5.465 -7.112 1.00 0.00 O ATOM 647 CB SER A 38 -10.349 8.068 -6.169 1.00 0.00 C ATOM 648 OG SER A 38 -11.644 8.632 -6.411 1.00 0.00 O ATOM 0 H SER A 38 -8.347 6.680 -5.161 1.00 0.00 H new ATOM 0 HA SER A 38 -11.235 6.568 -4.887 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.807 8.704 -5.469 1.00 0.00 H new ATOM 0 HB3 SER A 38 -9.782 8.062 -7.100 1.00 0.00 H new ATOM 0 HG SER A 38 -12.134 8.700 -5.565 1.00 0.00 H new ATOM 654 N GLY A 39 -9.738 4.832 -7.192 1.00 0.00 N ATOM 655 CA GLY A 39 -9.880 3.749 -8.172 1.00 0.00 C ATOM 656 C GLY A 39 -9.128 3.980 -9.463 1.00 0.00 C ATOM 657 O GLY A 39 -8.253 3.217 -9.850 1.00 0.00 O ATOM 0 H GLY A 39 -8.771 4.964 -6.895 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -9.531 2.819 -7.723 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -10.938 3.616 -8.399 1.00 0.00 H new ATOM 661 N CYS A 40 -9.447 5.092 -10.160 1.00 0.00 N ATOM 662 CA CYS A 40 -8.838 5.532 -11.413 1.00 0.00 C ATOM 663 C CYS A 40 -7.880 6.657 -11.060 1.00 0.00 C ATOM 664 O CYS A 40 -8.312 7.686 -10.544 1.00 0.00 O ATOM 665 CB CYS A 40 -9.902 6.034 -12.457 1.00 0.00 C ATOM 666 SG CYS A 40 -11.566 5.328 -12.183 1.00 0.00 S ATOM 0 H CYS A 40 -10.174 5.732 -9.840 1.00 0.00 H new ATOM 0 HA CYS A 40 -8.326 4.693 -11.884 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.963 7.121 -12.410 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -9.566 5.777 -13.461 1.00 0.00 H new ATOM 0 HG CYS A 40 -12.386 5.790 -13.080 1.00 0.00 H new ATOM 671 N GLY A 41 -6.554 6.491 -11.271 1.00 0.00 N ATOM 672 CA GLY A 41 -5.597 7.510 -10.828 1.00 0.00 C ATOM 673 C GLY A 41 -4.445 6.859 -10.144 1.00 0.00 C ATOM 674 O GLY A 41 -3.297 7.171 -10.433 1.00 0.00 O ATOM 0 H GLY A 41 -6.139 5.682 -11.733 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -5.245 8.087 -11.683 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.085 8.210 -10.150 1.00 0.00 H new ATOM 678 N GLY A 42 -4.700 5.889 -9.225 1.00 0.00 N ATOM 679 CA GLY A 42 -3.654 5.088 -8.601 1.00 0.00 C ATOM 680 C GLY A 42 -3.381 3.783 -9.305 1.00 0.00 C ATOM 681 O GLY A 42 -3.794 3.547 -10.438 1.00 0.00 O ATOM 0 H GLY A 42 -5.641 5.654 -8.908 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.734 5.671 -8.569 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.936 4.880 -7.569 1.00 0.00 H new ATOM 685 N ASN A 43 -2.646 2.874 -8.624 1.00 0.00 N ATOM 686 CA ASN A 43 -2.317 1.574 -9.198 1.00 0.00 C ATOM 687 C ASN A 43 -2.530 0.405 -8.226 1.00 0.00 C ATOM 688 O ASN A 43 -3.673 -0.034 -8.103 1.00 0.00 O ATOM 689 CB ASN A 43 -1.010 1.606 -10.051 1.00 0.00 C ATOM 690 CG ASN A 43 0.237 1.839 -9.239 1.00 0.00 C ATOM 691 OD1 ASN A 43 0.917 0.848 -9.037 1.00 0.00 O ATOM 692 ND2 ASN A 43 0.535 3.057 -8.728 1.00 0.00 N ATOM 0 H ASN A 43 -2.278 3.026 -7.685 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.064 1.337 -9.956 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.913 0.662 -10.587 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.096 2.391 -10.802 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.362 3.176 -8.143 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.068 3.855 -8.928 1.00 0.00 H new ATOM 699 N ALA A 44 -1.488 -0.165 -7.536 1.00 0.00 N ATOM 700 CA ALA A 44 -1.704 -1.401 -6.771 1.00 0.00 C ATOM 701 C ALA A 44 -0.820 -1.620 -5.536 1.00 0.00 C ATOM 702 O ALA A 44 -0.657 -2.734 -5.041 1.00 0.00 O ATOM 703 CB ALA A 44 -1.664 -2.620 -7.734 1.00 0.00 C ATOM 0 H ALA A 44 -0.538 0.206 -7.504 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.693 -1.287 -6.328 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.824 -3.537 -7.167 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -2.447 -2.516 -8.485 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.693 -2.663 -8.226 1.00 0.00 H new ATOM 709 N ASN A 45 -0.285 -0.520 -4.930 1.00 0.00 N ATOM 710 CA ASN A 45 0.441 -0.526 -3.628 1.00 0.00 C ATOM 711 C ASN A 45 -0.583 -0.003 -2.593 1.00 0.00 C ATOM 712 O ASN A 45 -0.318 0.917 -1.825 1.00 0.00 O ATOM 713 CB ASN A 45 1.716 0.418 -3.582 1.00 0.00 C ATOM 714 CG ASN A 45 2.528 0.509 -2.248 1.00 0.00 C ATOM 715 OD1 ASN A 45 2.430 -0.195 -1.246 1.00 0.00 O ATOM 716 ND2 ASN A 45 3.463 1.480 -2.162 1.00 0.00 N ATOM 0 H ASN A 45 -0.349 0.411 -5.342 1.00 0.00 H new ATOM 0 HA ASN A 45 0.813 -1.533 -3.439 1.00 0.00 H new ATOM 0 HB2 ASN A 45 2.400 0.090 -4.365 1.00 0.00 H new ATOM 0 HB3 ASN A 45 1.392 1.426 -3.843 1.00 0.00 H new ATOM 0 HD21 ASN A 45 4.018 1.580 -1.312 1.00 0.00 H new ATOM 0 HD22 ASN A 45 3.614 2.113 -2.947 1.00 0.00 H new ATOM 723 N ARG A 46 -1.818 -0.545 -2.596 1.00 0.00 N ATOM 724 CA ARG A 46 -2.896 -0.103 -1.746 1.00 0.00 C ATOM 725 C ARG A 46 -3.664 -1.347 -1.449 1.00 0.00 C ATOM 726 O ARG A 46 -4.101 -2.085 -2.333 1.00 0.00 O ATOM 727 CB ARG A 46 -3.730 1.093 -2.283 1.00 0.00 C ATOM 728 CG ARG A 46 -4.476 0.947 -3.619 1.00 0.00 C ATOM 729 CD ARG A 46 -3.629 1.228 -4.860 1.00 0.00 C ATOM 730 NE ARG A 46 -3.206 2.679 -4.859 1.00 0.00 N ATOM 731 CZ ARG A 46 -2.052 3.101 -5.374 1.00 0.00 C ATOM 732 NH1 ARG A 46 -0.911 2.448 -5.274 1.00 0.00 N ATOM 733 NH2 ARG A 46 -2.040 4.279 -5.958 1.00 0.00 N ATOM 0 H ARG A 46 -2.079 -1.317 -3.209 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.519 0.357 -0.833 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.467 1.347 -1.522 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -3.059 1.947 -2.374 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.873 -0.066 -3.689 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.330 1.624 -3.618 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -2.751 0.582 -4.869 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.199 1.004 -5.762 1.00 0.00 H new ATOM 0 HE ARG A 46 -3.834 3.368 -4.444 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -0.874 1.558 -4.776 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -0.065 2.832 -5.694 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -2.895 4.834 -6.004 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.176 4.638 -6.365 1.00 0.00 H new ATOM 747 N PHE A 47 -3.680 -1.630 -0.141 1.00 0.00 N ATOM 748 CA PHE A 47 -4.053 -2.861 0.482 1.00 0.00 C ATOM 749 C PHE A 47 -5.380 -2.651 1.134 1.00 0.00 C ATOM 750 O PHE A 47 -5.593 -1.673 1.832 1.00 0.00 O ATOM 751 CB PHE A 47 -2.892 -3.203 1.460 1.00 0.00 C ATOM 752 CG PHE A 47 -1.562 -3.127 0.694 1.00 0.00 C ATOM 753 CD1 PHE A 47 -1.328 -3.843 -0.503 1.00 0.00 C ATOM 754 CD2 PHE A 47 -0.535 -2.253 1.109 1.00 0.00 C ATOM 755 CE1 PHE A 47 -0.124 -3.715 -1.219 1.00 0.00 C ATOM 756 CE2 PHE A 47 0.679 -2.165 0.424 1.00 0.00 C ATOM 757 CZ PHE A 47 0.890 -2.891 -0.740 1.00 0.00 C ATOM 0 H PHE A 47 -3.405 -0.930 0.548 1.00 0.00 H new ATOM 0 HA PHE A 47 -4.181 -3.704 -0.197 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -2.886 -2.505 2.297 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -3.031 -4.200 1.877 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -2.094 -4.506 -0.877 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.692 -1.635 1.981 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.014 -4.257 -2.143 1.00 0.00 H new ATOM 0 HE2 PHE A 47 1.462 -1.525 0.804 1.00 0.00 H new ATOM 0 HZ PHE A 47 1.830 -2.817 -1.267 1.00 0.00 H new ATOM 767 N GLN A 48 -6.344 -3.551 0.866 1.00 0.00 N ATOM 768 CA GLN A 48 -7.766 -3.427 1.207 1.00 0.00 C ATOM 769 C GLN A 48 -8.099 -3.530 2.697 1.00 0.00 C ATOM 770 O GLN A 48 -9.042 -2.914 3.183 1.00 0.00 O ATOM 771 CB GLN A 48 -8.613 -4.419 0.339 1.00 0.00 C ATOM 772 CG GLN A 48 -8.523 -4.189 -1.208 1.00 0.00 C ATOM 773 CD GLN A 48 -7.122 -4.477 -1.759 1.00 0.00 C ATOM 774 OE1 GLN A 48 -6.501 -5.426 -1.294 1.00 0.00 O ATOM 775 NE2 GLN A 48 -6.543 -3.609 -2.619 1.00 0.00 N ATOM 0 H GLN A 48 -6.138 -4.425 0.382 1.00 0.00 H new ATOM 0 HA GLN A 48 -8.041 -2.401 0.962 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -8.291 -5.437 0.559 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -9.657 -4.343 0.642 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -9.247 -4.830 -1.711 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -8.796 -3.159 -1.436 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -7.080 -2.827 -2.993 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -5.569 -3.737 -2.894 1.00 0.00 H new ATOM 784 N THR A 49 -7.282 -4.310 3.440 1.00 0.00 N ATOM 785 CA THR A 49 -7.334 -4.514 4.881 1.00 0.00 C ATOM 786 C THR A 49 -5.871 -4.689 5.290 1.00 0.00 C ATOM 787 O THR A 49 -4.998 -4.878 4.436 1.00 0.00 O ATOM 788 CB THR A 49 -8.204 -5.716 5.312 1.00 0.00 C ATOM 789 OG1 THR A 49 -8.105 -6.805 4.397 1.00 0.00 O ATOM 790 CG2 THR A 49 -9.693 -5.302 5.377 1.00 0.00 C ATOM 0 H THR A 49 -6.525 -4.842 3.009 1.00 0.00 H new ATOM 0 HA THR A 49 -7.815 -3.671 5.377 1.00 0.00 H new ATOM 0 HB THR A 49 -7.837 -6.029 6.289 1.00 0.00 H new ATOM 0 HG1 THR A 49 -8.668 -7.545 4.707 1.00 0.00 H new ATOM 0 HG21 THR A 49 -10.296 -6.158 5.682 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.815 -4.496 6.100 1.00 0.00 H new ATOM 0 HG23 THR A 49 -10.019 -4.960 4.395 1.00 0.00 H new ATOM 798 N ILE A 50 -5.543 -4.661 6.620 1.00 0.00 N ATOM 799 CA ILE A 50 -4.201 -4.890 7.175 1.00 0.00 C ATOM 800 C ILE A 50 -3.993 -6.405 7.321 1.00 0.00 C ATOM 801 O ILE A 50 -4.946 -7.135 7.588 1.00 0.00 O ATOM 802 CB ILE A 50 -3.936 -4.040 8.431 1.00 0.00 C ATOM 803 CG1 ILE A 50 -2.493 -3.470 8.452 1.00 0.00 C ATOM 804 CG2 ILE A 50 -4.326 -4.748 9.759 1.00 0.00 C ATOM 805 CD1 ILE A 50 -2.267 -2.421 9.542 1.00 0.00 C ATOM 0 H ILE A 50 -6.238 -4.471 7.343 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.428 -4.534 6.494 1.00 0.00 H new ATOM 0 HB ILE A 50 -4.611 -3.187 8.362 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.789 -4.290 8.596 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.272 -3.027 7.481 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -4.111 -4.088 10.600 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -5.390 -4.985 9.746 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -3.751 -5.668 9.863 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.237 -2.066 9.498 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.946 -1.583 9.387 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -2.456 -2.865 10.519 1.00 0.00 H new ATOM 817 N GLY A 51 -2.785 -6.934 6.973 1.00 0.00 N ATOM 818 CA GLY A 51 -2.609 -8.330 6.611 1.00 0.00 C ATOM 819 C GLY A 51 -2.139 -8.371 5.179 1.00 0.00 C ATOM 820 O GLY A 51 -1.139 -9.000 4.850 1.00 0.00 O ATOM 0 H GLY A 51 -1.923 -6.389 6.942 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.881 -8.807 7.267 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.546 -8.876 6.723 1.00 0.00 H new ATOM 824 N GLU A 52 -2.852 -7.645 4.267 1.00 0.00 N ATOM 825 CA GLU A 52 -2.573 -7.588 2.830 1.00 0.00 C ATOM 826 C GLU A 52 -1.401 -6.690 2.412 1.00 0.00 C ATOM 827 O GLU A 52 -0.834 -6.874 1.344 1.00 0.00 O ATOM 828 CB GLU A 52 -3.898 -7.249 2.062 1.00 0.00 C ATOM 829 CG GLU A 52 -3.904 -7.161 0.502 1.00 0.00 C ATOM 830 CD GLU A 52 -3.417 -8.402 -0.265 1.00 0.00 C ATOM 831 OE1 GLU A 52 -2.827 -9.349 0.319 1.00 0.00 O ATOM 832 OE2 GLU A 52 -3.654 -8.405 -1.503 1.00 0.00 O ATOM 0 H GLU A 52 -3.654 -7.075 4.536 1.00 0.00 H new ATOM 0 HA GLU A 52 -2.220 -8.579 2.545 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.636 -7.999 2.346 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -4.255 -6.291 2.441 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -4.921 -6.939 0.178 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -3.284 -6.315 0.207 1.00 0.00 H new ATOM 839 N CYS A 53 -0.974 -5.719 3.265 1.00 0.00 N ATOM 840 CA CYS A 53 0.147 -4.777 3.096 1.00 0.00 C ATOM 841 C CYS A 53 1.506 -5.419 3.358 1.00 0.00 C ATOM 842 O CYS A 53 2.523 -5.216 2.693 1.00 0.00 O ATOM 843 CB CYS A 53 -0.058 -3.613 4.131 1.00 0.00 C ATOM 844 SG CYS A 53 1.177 -2.286 4.109 1.00 0.00 S ATOM 0 H CYS A 53 -1.448 -5.570 4.156 1.00 0.00 H new ATOM 0 HA CYS A 53 0.147 -4.428 2.063 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -1.038 -3.170 3.957 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.077 -4.045 5.131 1.00 0.00 H new ATOM 849 N ARG A 54 1.445 -6.215 4.433 1.00 0.00 N ATOM 850 CA ARG A 54 2.410 -7.049 5.116 1.00 0.00 C ATOM 851 C ARG A 54 2.721 -8.334 4.346 1.00 0.00 C ATOM 852 O ARG A 54 3.895 -8.642 4.118 1.00 0.00 O ATOM 853 CB ARG A 54 1.862 -7.271 6.553 1.00 0.00 C ATOM 854 CG ARG A 54 1.908 -5.948 7.364 1.00 0.00 C ATOM 855 CD ARG A 54 1.467 -5.974 8.836 1.00 0.00 C ATOM 856 NE ARG A 54 0.065 -6.502 8.940 1.00 0.00 N ATOM 857 CZ ARG A 54 -0.634 -6.424 10.078 1.00 0.00 C ATOM 858 NH1 ARG A 54 -0.476 -5.458 10.980 1.00 0.00 N ATOM 859 NH2 ARG A 54 -1.529 -7.373 10.306 1.00 0.00 N ATOM 0 H ARG A 54 0.550 -6.290 4.917 1.00 0.00 H new ATOM 0 HA ARG A 54 3.384 -6.564 5.176 1.00 0.00 H new ATOM 0 HB2 ARG A 54 0.837 -7.639 6.505 1.00 0.00 H new ATOM 0 HB3 ARG A 54 2.452 -8.035 7.059 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.932 -5.575 7.331 1.00 0.00 H new ATOM 0 HG3 ARG A 54 1.286 -5.219 6.845 1.00 0.00 H new ATOM 0 HD2 ARG A 54 2.145 -6.600 9.417 1.00 0.00 H new ATOM 0 HD3 ARG A 54 1.519 -4.970 9.258 1.00 0.00 H new ATOM 0 HE ARG A 54 -0.366 -6.932 8.121 1.00 0.00 H new ATOM 0 HH11 ARG A 54 0.210 -4.720 10.822 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -1.041 -5.456 11.829 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -1.662 -8.122 9.627 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -2.085 -7.355 11.161 1.00 0.00 H new ATOM 873 N LYS A 55 1.682 -9.062 3.821 1.00 0.00 N ATOM 874 CA LYS A 55 1.835 -10.250 2.955 1.00 0.00 C ATOM 875 C LYS A 55 2.073 -9.857 1.471 1.00 0.00 C ATOM 876 O LYS A 55 1.377 -10.258 0.541 1.00 0.00 O ATOM 877 CB LYS A 55 0.599 -11.182 3.123 1.00 0.00 C ATOM 878 CG LYS A 55 0.736 -12.597 2.526 1.00 0.00 C ATOM 879 CD LYS A 55 -0.594 -13.366 2.507 1.00 0.00 C ATOM 880 CE LYS A 55 -0.551 -14.641 1.649 1.00 0.00 C ATOM 881 NZ LYS A 55 -1.921 -15.163 1.406 1.00 0.00 N ATOM 0 H LYS A 55 0.706 -8.824 3.999 1.00 0.00 H new ATOM 0 HA LYS A 55 2.724 -10.798 3.267 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.382 -11.277 4.187 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -0.262 -10.697 2.664 1.00 0.00 H new ATOM 0 HG2 LYS A 55 1.122 -12.522 1.509 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.468 -13.161 3.104 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.865 -13.633 3.528 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.379 -12.710 2.130 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.065 -14.427 0.697 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.049 -15.401 2.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.867 -16.024 0.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.373 -15.387 2.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -2.483 -14.444 0.908 1.00 0.00 H new ATOM 895 N LYS A 56 3.119 -9.025 1.289 1.00 0.00 N ATOM 896 CA LYS A 56 3.628 -8.426 0.078 1.00 0.00 C ATOM 897 C LYS A 56 4.983 -7.850 0.458 1.00 0.00 C ATOM 898 O LYS A 56 5.969 -8.016 -0.262 1.00 0.00 O ATOM 899 CB LYS A 56 2.691 -7.332 -0.582 1.00 0.00 C ATOM 900 CG LYS A 56 1.609 -7.958 -1.488 1.00 0.00 C ATOM 901 CD LYS A 56 0.784 -7.081 -2.476 1.00 0.00 C ATOM 902 CE LYS A 56 -0.695 -6.959 -2.030 1.00 0.00 C ATOM 903 NZ LYS A 56 -1.507 -6.230 -3.038 1.00 0.00 N ATOM 0 H LYS A 56 3.678 -8.736 2.091 1.00 0.00 H new ATOM 0 HA LYS A 56 3.689 -9.185 -0.702 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.211 -6.747 0.202 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.298 -6.642 -1.168 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.097 -8.732 -2.080 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.896 -8.459 -0.834 1.00 0.00 H new ATOM 0 HD2 LYS A 56 1.229 -6.088 -2.540 1.00 0.00 H new ATOM 0 HD3 LYS A 56 0.829 -7.516 -3.474 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -1.113 -7.954 -1.874 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -0.746 -6.438 -1.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -2.455 -6.654 -3.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.590 -5.231 -2.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.045 -6.294 -3.968 1.00 0.00 H new ATOM 917 N CYS A 57 5.066 -7.117 1.597 1.00 0.00 N ATOM 918 CA CYS A 57 6.269 -6.389 1.991 1.00 0.00 C ATOM 919 C CYS A 57 6.934 -6.701 3.328 1.00 0.00 C ATOM 920 O CYS A 57 7.853 -5.963 3.664 1.00 0.00 O ATOM 921 CB CYS A 57 5.929 -4.889 2.046 1.00 0.00 C ATOM 922 SG CYS A 57 5.821 -4.278 0.390 1.00 0.00 S ATOM 0 H CYS A 57 4.295 -7.023 2.258 1.00 0.00 H new ATOM 0 HA CYS A 57 6.986 -6.709 1.235 1.00 0.00 H new ATOM 0 HB2 CYS A 57 4.986 -4.733 2.570 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.695 -4.347 2.601 1.00 0.00 H new ATOM 927 N LEU A 58 6.600 -7.720 4.158 1.00 0.00 N ATOM 928 CA LEU A 58 7.425 -7.937 5.369 1.00 0.00 C ATOM 929 C LEU A 58 7.809 -9.384 5.604 1.00 0.00 C ATOM 930 O LEU A 58 8.582 -9.669 6.511 1.00 0.00 O ATOM 931 CB LEU A 58 6.804 -7.346 6.670 1.00 0.00 C ATOM 932 CG LEU A 58 7.087 -5.858 6.909 1.00 0.00 C ATOM 933 CD1 LEU A 58 6.291 -5.360 8.131 1.00 0.00 C ATOM 934 CD2 LEU A 58 8.566 -5.490 7.093 1.00 0.00 C ATOM 0 H LEU A 58 5.820 -8.364 4.026 1.00 0.00 H new ATOM 0 HA LEU A 58 8.335 -7.381 5.145 1.00 0.00 H new ATOM 0 HB2 LEU A 58 5.725 -7.494 6.638 1.00 0.00 H new ATOM 0 HB3 LEU A 58 7.179 -7.913 7.523 1.00 0.00 H new ATOM 0 HG LEU A 58 6.769 -5.364 5.991 1.00 0.00 H new ATOM 0 HD11 LEU A 58 6.498 -4.302 8.294 1.00 0.00 H new ATOM 0 HD12 LEU A 58 5.225 -5.498 7.951 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.587 -5.927 9.014 1.00 0.00 H new ATOM 0 HD21 LEU A 58 8.656 -4.416 7.255 1.00 0.00 H new ATOM 0 HD22 LEU A 58 8.969 -6.022 7.955 1.00 0.00 H new ATOM 0 HD23 LEU A 58 9.124 -5.770 6.200 1.00 0.00 H new ATOM 946 N GLY A 59 7.243 -10.347 4.830 1.00 0.00 N ATOM 947 CA GLY A 59 7.328 -11.805 4.985 1.00 0.00 C ATOM 948 C GLY A 59 6.624 -12.329 6.206 1.00 0.00 C ATOM 949 O GLY A 59 7.224 -12.924 7.090 1.00 0.00 O ATOM 0 H GLY A 59 6.674 -10.094 4.022 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.903 -12.280 4.101 1.00 0.00 H new ATOM 0 HA3 GLY A 59 8.378 -12.095 5.030 1.00 0.00 H new ATOM 953 N LYS A 60 5.321 -12.062 6.263 1.00 0.00 N ATOM 954 CA LYS A 60 4.409 -12.344 7.326 1.00 0.00 C ATOM 955 C LYS A 60 3.047 -12.325 6.606 1.00 0.00 C ATOM 956 O LYS A 60 2.939 -11.576 5.594 1.00 0.00 O ATOM 957 CB LYS A 60 4.426 -11.227 8.411 1.00 0.00 C ATOM 958 CG LYS A 60 4.491 -9.779 7.871 1.00 0.00 C ATOM 959 CD LYS A 60 4.158 -8.724 8.940 1.00 0.00 C ATOM 960 CE LYS A 60 4.968 -8.735 10.239 1.00 0.00 C ATOM 961 NZ LYS A 60 6.410 -8.531 9.991 1.00 0.00 N ATOM 962 OXT LYS A 60 2.117 -13.041 7.068 1.00 0.00 O ATOM 0 H LYS A 60 4.851 -11.600 5.485 1.00 0.00 H new ATOM 0 HA LYS A 60 4.645 -13.274 7.843 1.00 0.00 H new ATOM 0 HB2 LYS A 60 3.532 -11.328 9.026 1.00 0.00 H new ATOM 0 HB3 LYS A 60 5.283 -11.392 9.065 1.00 0.00 H new ATOM 0 HG2 LYS A 60 5.490 -9.588 7.478 1.00 0.00 H new ATOM 0 HG3 LYS A 60 3.796 -9.676 7.038 1.00 0.00 H new ATOM 0 HD2 LYS A 60 4.271 -7.740 8.485 1.00 0.00 H new ATOM 0 HD3 LYS A 60 3.106 -8.835 9.202 1.00 0.00 H new ATOM 0 HE2 LYS A 60 4.600 -7.953 10.903 1.00 0.00 H new ATOM 0 HE3 LYS A 60 4.819 -9.685 10.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 6.960 -8.978 10.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 6.669 -8.959 9.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 6.617 -7.512 9.967 1.00 0.00 H new