USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 467 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 116 LYS NZ :NH3+ 153:sc= 0.243 (180deg=-0.716) USER MOD Set 1.2: A 120 GLN : amide:sc= 0.434 K(o=0.68,f=-5.7!) USER MOD Set 2.1: A 67 CYS SG : rot -139:sc= 0.616 USER MOD Set 2.2: A 76 CYS SG : rot -176:sc= 0.268 USER MOD Set 2.3: A 112 CYS SG : rot -73:sc= 0.39 USER MOD Set 2.4: A 115 HIS : no HE2:sc= 0.0354 K(o=1.3,f=-1.5) USER MOD Single : A 65 GLN : amide:sc= -0.803 K(o=-0.8,f=-0.22) USER MOD Single : A 68 CYS SG : rot -72:sc= 0.583 USER MOD Single : A 82 ASN : amide:sc= -0.12 X(o=-0.12,f=-0.12) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 86 SER OG : rot 180:sc= 0 USER MOD Single : A 87 LYS NZ :NH3+ 148:sc= -0.419 (180deg=-1.46!) USER MOD Single : A 90 GLN : amide:sc= -0.0147 X(o=-0.015,f=0) USER MOD Single : A 91 LYS NZ :NH3+ 167:sc= -0.081 (180deg=-0.326) USER MOD Single : A 92 SER OG : rot 60:sc= 1.22 USER MOD Single : A 94 SER OG : rot 180:sc= 0 USER MOD Single : A 95 GLN : amide:sc= -0.291 K(o=-0.29,f=-1.7!) USER MOD Single : A 96 LYS NZ :NH3+ -163:sc= -4.08! (180deg=-5.47!) USER MOD Single : A 97 LYS NZ :NH3+ -118:sc= 0.218 (180deg=0.0419) USER MOD Single : A 99 LYS NZ :NH3+ -169:sc=-0.00988 (180deg=-0.143) USER MOD Single : A 104 LYS NZ :NH3+ -162:sc= -0.19 (180deg=-0.638) USER MOD Single : A 105 SER OG : rot 180:sc= 0 USER MOD Single : A 108 HIS : no HD1:sc= -1.91 K(o=-1.9,f=-4.6!) USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 114 TYR OH : rot 180:sc= 0 USER MOD Single : A 117 ASN : amide:sc= 0 X(o=0,f=-0.093) USER MOD Single : A 121 SER OG : rot -77:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 45 N GLN A 65 -11.270 -4.514 8.245 1.00 0.00 N ATOM 46 CA GLN A 65 -11.206 -4.784 6.816 1.00 0.00 C ATOM 47 C GLN A 65 -9.917 -5.507 6.449 1.00 0.00 C ATOM 48 O GLN A 65 -9.097 -5.820 7.312 1.00 0.00 O ATOM 49 CB GLN A 65 -11.293 -3.473 6.039 1.00 0.00 C ATOM 50 CG GLN A 65 -12.556 -2.676 6.325 1.00 0.00 C ATOM 51 CD GLN A 65 -12.275 -1.269 6.829 1.00 0.00 C ATOM 52 OE1 GLN A 65 -13.030 -0.730 7.637 1.00 0.00 O ATOM 53 NE2 GLN A 65 -11.202 -0.654 6.339 1.00 0.00 N ATOM 0 HA GLN A 65 -12.047 -5.426 6.555 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -10.425 -2.860 6.280 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -11.244 -3.689 4.972 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -13.154 -2.617 5.416 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -13.154 -3.208 7.065 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -10.600 -1.134 5.670 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -10.982 0.298 6.632 1.00 0.00 H new ATOM 62 N LEU A 66 -9.747 -5.763 5.158 1.00 0.00 N ATOM 63 CA LEU A 66 -8.559 -6.443 4.661 1.00 0.00 C ATOM 64 C LEU A 66 -7.872 -5.598 3.592 1.00 0.00 C ATOM 65 O LEU A 66 -8.529 -4.886 2.834 1.00 0.00 O ATOM 66 CB LEU A 66 -8.935 -7.809 4.082 1.00 0.00 C ATOM 67 CG LEU A 66 -9.955 -8.604 4.899 1.00 0.00 C ATOM 68 CD1 LEU A 66 -10.304 -9.905 4.194 1.00 0.00 C ATOM 69 CD2 LEU A 66 -9.423 -8.880 6.298 1.00 0.00 C ATOM 0 H LEU A 66 -10.420 -5.509 4.435 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.870 -6.588 5.493 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -9.332 -7.663 3.077 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -8.028 -8.406 3.983 1.00 0.00 H new ATOM 0 HG LEU A 66 -10.863 -8.007 4.990 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -11.031 -10.458 4.789 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.729 -9.685 3.215 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -9.403 -10.506 4.072 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -10.163 -9.446 6.863 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.500 -9.456 6.229 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -9.224 -7.936 6.805 1.00 0.00 H new ATOM 81 N CYS A 67 -6.545 -5.681 3.539 1.00 0.00 N ATOM 82 CA CYS A 67 -5.760 -4.928 2.560 1.00 0.00 C ATOM 83 C CYS A 67 -6.364 -5.056 1.160 1.00 0.00 C ATOM 84 O CYS A 67 -7.105 -6.000 0.888 1.00 0.00 O ATOM 85 CB CYS A 67 -4.317 -5.433 2.561 1.00 0.00 C ATOM 86 SG CYS A 67 -3.232 -4.590 1.389 1.00 0.00 S ATOM 0 H CYS A 67 -5.988 -6.264 4.164 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.774 -3.874 2.838 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -3.906 -5.320 3.564 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.318 -6.499 2.335 1.00 0.00 H new ATOM 0 HG CYS A 67 -2.452 -5.459 0.817 1.00 0.00 H new ATOM 91 N CYS A 68 -6.049 -4.110 0.274 1.00 0.00 N ATOM 92 CA CYS A 68 -6.586 -4.137 -1.088 1.00 0.00 C ATOM 93 C CYS A 68 -5.481 -4.150 -2.144 1.00 0.00 C ATOM 94 O CYS A 68 -5.650 -3.601 -3.233 1.00 0.00 O ATOM 95 CB CYS A 68 -7.511 -2.942 -1.330 1.00 0.00 C ATOM 96 SG CYS A 68 -6.706 -1.333 -1.165 1.00 0.00 S ATOM 0 H CYS A 68 -5.431 -3.323 0.472 1.00 0.00 H new ATOM 0 HA CYS A 68 -7.154 -5.062 -1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -7.935 -3.022 -2.331 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -8.343 -2.993 -0.627 1.00 0.00 H new ATOM 0 HG CYS A 68 -6.458 -1.099 0.089 1.00 0.00 H new ATOM 102 N LEU A 69 -4.351 -4.766 -1.818 1.00 0.00 N ATOM 103 CA LEU A 69 -3.243 -4.871 -2.760 1.00 0.00 C ATOM 104 C LEU A 69 -2.884 -6.332 -2.988 1.00 0.00 C ATOM 105 O LEU A 69 -3.271 -7.205 -2.210 1.00 0.00 O ATOM 106 CB LEU A 69 -2.021 -4.109 -2.251 1.00 0.00 C ATOM 107 CG LEU A 69 -2.264 -2.630 -1.964 1.00 0.00 C ATOM 108 CD1 LEU A 69 -0.977 -1.956 -1.510 1.00 0.00 C ATOM 109 CD2 LEU A 69 -2.827 -1.934 -3.195 1.00 0.00 C ATOM 0 H LEU A 69 -4.178 -5.199 -0.911 1.00 0.00 H new ATOM 0 HA LEU A 69 -3.557 -4.428 -3.705 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.665 -4.588 -1.339 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.223 -4.195 -2.989 1.00 0.00 H new ATOM 0 HG LEU A 69 -2.995 -2.550 -1.160 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -1.169 -0.902 -1.310 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.615 -2.438 -0.602 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -0.224 -2.045 -2.293 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -2.994 -0.880 -2.973 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.119 -2.023 -4.019 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.771 -2.400 -3.476 1.00 0.00 H new ATOM 121 N ARG A 70 -2.145 -6.593 -4.057 1.00 0.00 N ATOM 122 CA ARG A 70 -1.736 -7.951 -4.385 1.00 0.00 C ATOM 123 C ARG A 70 -0.220 -8.082 -4.341 1.00 0.00 C ATOM 124 O ARG A 70 0.504 -7.129 -4.626 1.00 0.00 O ATOM 125 CB ARG A 70 -2.250 -8.337 -5.773 1.00 0.00 C ATOM 126 CG ARG A 70 -3.754 -8.188 -5.926 1.00 0.00 C ATOM 127 CD ARG A 70 -4.196 -8.420 -7.361 1.00 0.00 C ATOM 128 NE ARG A 70 -3.976 -9.806 -7.786 1.00 0.00 N ATOM 129 CZ ARG A 70 -4.926 -10.630 -8.244 1.00 0.00 C ATOM 130 NH1 ARG A 70 -6.196 -10.245 -8.340 1.00 0.00 N ATOM 131 NH2 ARG A 70 -4.599 -11.862 -8.611 1.00 0.00 N ATOM 0 H ARG A 70 -1.817 -5.883 -4.711 1.00 0.00 H new ATOM 0 HA ARG A 70 -2.166 -8.625 -3.644 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -1.754 -7.718 -6.520 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -1.972 -9.371 -5.980 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.259 -8.897 -5.270 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -4.055 -7.190 -5.609 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -5.253 -8.174 -7.459 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -3.650 -7.747 -8.022 1.00 0.00 H new ATOM 0 HE ARG A 70 -3.025 -10.170 -7.728 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -6.465 -9.302 -8.061 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -6.900 -10.893 -8.693 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -3.630 -12.174 -8.543 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -5.316 -12.497 -8.961 1.00 0.00 H new ATOM 145 N GLU A 71 0.253 -9.264 -3.974 1.00 0.00 N ATOM 146 CA GLU A 71 1.684 -9.519 -3.907 1.00 0.00 C ATOM 147 C GLU A 71 2.061 -10.627 -4.883 1.00 0.00 C ATOM 148 O GLU A 71 1.854 -11.810 -4.609 1.00 0.00 O ATOM 149 CB GLU A 71 2.096 -9.890 -2.481 1.00 0.00 C ATOM 150 CG GLU A 71 3.593 -9.802 -2.239 1.00 0.00 C ATOM 151 CD GLU A 71 3.929 -9.280 -0.855 1.00 0.00 C ATOM 152 OE1 GLU A 71 3.251 -9.684 0.114 1.00 0.00 O ATOM 153 OE2 GLU A 71 4.871 -8.468 -0.738 1.00 0.00 O ATOM 0 H GLU A 71 -0.332 -10.060 -3.719 1.00 0.00 H new ATOM 0 HA GLU A 71 2.218 -8.611 -4.188 1.00 0.00 H new ATOM 0 HB2 GLU A 71 1.584 -9.231 -1.780 1.00 0.00 H new ATOM 0 HB3 GLU A 71 1.761 -10.905 -2.267 1.00 0.00 H new ATOM 0 HG2 GLU A 71 4.037 -10.789 -2.369 1.00 0.00 H new ATOM 0 HG3 GLU A 71 4.041 -9.149 -2.988 1.00 0.00 H new ATOM 160 N ASP A 72 2.604 -10.230 -6.030 1.00 0.00 N ATOM 161 CA ASP A 72 2.997 -11.178 -7.066 1.00 0.00 C ATOM 162 C ASP A 72 1.795 -11.995 -7.524 1.00 0.00 C ATOM 163 O ASP A 72 1.891 -13.205 -7.722 1.00 0.00 O ATOM 164 CB ASP A 72 4.104 -12.102 -6.558 1.00 0.00 C ATOM 165 CG ASP A 72 5.405 -11.363 -6.315 1.00 0.00 C ATOM 166 OD1 ASP A 72 6.071 -10.989 -7.305 1.00 0.00 O ATOM 167 OD2 ASP A 72 5.758 -11.156 -5.136 1.00 0.00 O ATOM 0 H ASP A 72 2.782 -9.254 -6.266 1.00 0.00 H new ATOM 0 HA ASP A 72 3.380 -10.615 -7.917 1.00 0.00 H new ATOM 0 HB2 ASP A 72 3.781 -12.578 -5.632 1.00 0.00 H new ATOM 0 HB3 ASP A 72 4.271 -12.898 -7.284 1.00 0.00 H new ATOM 172 N GLY A 73 0.664 -11.318 -7.693 1.00 0.00 N ATOM 173 CA GLY A 73 -0.546 -11.991 -8.128 1.00 0.00 C ATOM 174 C GLY A 73 -1.314 -12.626 -6.983 1.00 0.00 C ATOM 175 O GLY A 73 -2.440 -13.085 -7.167 1.00 0.00 O ATOM 0 H GLY A 73 0.564 -10.315 -7.536 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -1.190 -11.275 -8.638 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -0.286 -12.760 -8.855 1.00 0.00 H new ATOM 179 N GLU A 74 -0.709 -12.654 -5.795 1.00 0.00 N ATOM 180 CA GLU A 74 -1.353 -13.247 -4.627 1.00 0.00 C ATOM 181 C GLU A 74 -1.836 -12.172 -3.656 1.00 0.00 C ATOM 182 O GLU A 74 -1.054 -11.359 -3.166 1.00 0.00 O ATOM 183 CB GLU A 74 -0.395 -14.211 -3.929 1.00 0.00 C ATOM 184 CG GLU A 74 -0.026 -15.414 -4.782 1.00 0.00 C ATOM 185 CD GLU A 74 -1.243 -16.087 -5.391 1.00 0.00 C ATOM 186 OE1 GLU A 74 -2.321 -16.041 -4.763 1.00 0.00 O ATOM 187 OE2 GLU A 74 -1.117 -16.660 -6.494 1.00 0.00 O ATOM 0 H GLU A 74 0.221 -12.275 -5.618 1.00 0.00 H new ATOM 0 HA GLU A 74 -2.226 -13.804 -4.967 1.00 0.00 H new ATOM 0 HB2 GLU A 74 0.514 -13.675 -3.656 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -0.851 -14.558 -3.002 1.00 0.00 H new ATOM 0 HG2 GLU A 74 0.648 -15.098 -5.579 1.00 0.00 H new ATOM 0 HG3 GLU A 74 0.518 -16.135 -4.172 1.00 0.00 H new ATOM 194 N ARG A 75 -3.137 -12.192 -3.380 1.00 0.00 N ATOM 195 CA ARG A 75 -3.768 -11.222 -2.486 1.00 0.00 C ATOM 196 C ARG A 75 -3.084 -11.154 -1.120 1.00 0.00 C ATOM 197 O ARG A 75 -2.657 -12.168 -0.568 1.00 0.00 O ATOM 198 CB ARG A 75 -5.248 -11.577 -2.310 1.00 0.00 C ATOM 199 CG ARG A 75 -5.958 -10.783 -1.221 1.00 0.00 C ATOM 200 CD ARG A 75 -6.065 -9.308 -1.574 1.00 0.00 C ATOM 201 NE ARG A 75 -6.893 -8.580 -0.617 1.00 0.00 N ATOM 202 CZ ARG A 75 -8.186 -8.307 -0.796 1.00 0.00 C ATOM 203 NH1 ARG A 75 -8.821 -8.705 -1.894 1.00 0.00 N ATOM 204 NH2 ARG A 75 -8.854 -7.639 0.132 1.00 0.00 N ATOM 0 H ARG A 75 -3.783 -12.879 -3.768 1.00 0.00 H new ATOM 0 HA ARG A 75 -3.667 -10.238 -2.945 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -5.764 -11.414 -3.257 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -5.330 -12.639 -2.081 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -6.956 -11.192 -1.065 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -5.418 -10.893 -0.281 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -5.068 -8.868 -1.601 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -6.487 -9.203 -2.573 1.00 0.00 H new ATOM 0 HE ARG A 75 -6.453 -8.259 0.246 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -8.319 -9.226 -2.613 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -9.810 -8.489 -2.018 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -8.379 -7.334 0.982 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -9.843 -7.429 -0.003 1.00 0.00 H new ATOM 218 N CYS A 76 -2.986 -9.936 -0.589 1.00 0.00 N ATOM 219 CA CYS A 76 -2.392 -9.695 0.719 1.00 0.00 C ATOM 220 C CYS A 76 -3.128 -10.488 1.803 1.00 0.00 C ATOM 221 O CYS A 76 -2.606 -11.474 2.321 1.00 0.00 O ATOM 222 CB CYS A 76 -2.432 -8.195 1.033 1.00 0.00 C ATOM 223 SG CYS A 76 -1.503 -7.710 2.505 1.00 0.00 S ATOM 0 H CYS A 76 -3.317 -9.091 -1.055 1.00 0.00 H new ATOM 0 HA CYS A 76 -1.355 -10.030 0.702 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -2.041 -7.647 0.176 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -3.471 -7.891 1.159 1.00 0.00 H new ATOM 0 HG CYS A 76 -1.663 -6.438 2.720 1.00 0.00 H new ATOM 228 N GLY A 77 -4.341 -10.055 2.140 1.00 0.00 N ATOM 229 CA GLY A 77 -5.121 -10.748 3.153 1.00 0.00 C ATOM 230 C GLY A 77 -4.975 -10.135 4.534 1.00 0.00 C ATOM 231 O GLY A 77 -5.838 -10.318 5.393 1.00 0.00 O ATOM 0 H GLY A 77 -4.797 -9.239 1.731 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -6.172 -10.737 2.865 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -4.812 -11.793 3.190 1.00 0.00 H new ATOM 235 N ARG A 78 -3.881 -9.414 4.752 1.00 0.00 N ATOM 236 CA ARG A 78 -3.632 -8.775 6.040 1.00 0.00 C ATOM 237 C ARG A 78 -4.657 -7.674 6.301 1.00 0.00 C ATOM 238 O ARG A 78 -5.027 -6.930 5.394 1.00 0.00 O ATOM 239 CB ARG A 78 -2.216 -8.196 6.083 1.00 0.00 C ATOM 240 CG ARG A 78 -1.817 -7.661 7.449 1.00 0.00 C ATOM 241 CD ARG A 78 -0.528 -6.858 7.377 1.00 0.00 C ATOM 242 NE ARG A 78 -0.124 -6.349 8.687 1.00 0.00 N ATOM 243 CZ ARG A 78 0.739 -6.960 9.501 1.00 0.00 C ATOM 244 NH1 ARG A 78 1.275 -8.130 9.170 1.00 0.00 N ATOM 245 NH2 ARG A 78 1.058 -6.402 10.660 1.00 0.00 N ATOM 0 H ARG A 78 -3.153 -9.257 4.055 1.00 0.00 H new ATOM 0 HA ARG A 78 -3.727 -9.530 6.820 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -1.508 -8.969 5.784 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -2.139 -7.392 5.351 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -2.616 -7.034 7.843 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -1.692 -8.491 8.144 1.00 0.00 H new ATOM 0 HD2 ARG A 78 0.267 -7.484 6.971 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -0.659 -6.023 6.689 1.00 0.00 H new ATOM 0 HE ARG A 78 -0.529 -5.467 9.000 1.00 0.00 H new ATOM 0 HH11 ARG A 78 1.028 -8.572 8.284 1.00 0.00 H new ATOM 0 HH12 ARG A 78 1.933 -8.586 9.801 1.00 0.00 H new ATOM 0 HH21 ARG A 78 0.644 -5.509 10.927 1.00 0.00 H new ATOM 0 HH22 ARG A 78 1.717 -6.866 11.285 1.00 0.00 H new ATOM 259 N ALA A 79 -5.110 -7.576 7.546 1.00 0.00 N ATOM 260 CA ALA A 79 -6.099 -6.572 7.926 1.00 0.00 C ATOM 261 C ALA A 79 -5.696 -5.180 7.452 1.00 0.00 C ATOM 262 O ALA A 79 -4.510 -4.874 7.325 1.00 0.00 O ATOM 263 CB ALA A 79 -6.295 -6.574 9.435 1.00 0.00 C ATOM 0 H ALA A 79 -4.808 -8.180 8.311 1.00 0.00 H new ATOM 0 HA ALA A 79 -7.040 -6.831 7.440 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -7.035 -5.821 9.707 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -6.642 -7.556 9.756 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -5.348 -6.346 9.925 1.00 0.00 H new ATOM 269 N ALA A 80 -6.695 -4.340 7.188 1.00 0.00 N ATOM 270 CA ALA A 80 -6.448 -2.975 6.743 1.00 0.00 C ATOM 271 C ALA A 80 -5.861 -2.149 7.880 1.00 0.00 C ATOM 272 O ALA A 80 -6.114 -2.426 9.052 1.00 0.00 O ATOM 273 CB ALA A 80 -7.732 -2.342 6.228 1.00 0.00 C ATOM 0 H ALA A 80 -7.682 -4.583 7.275 1.00 0.00 H new ATOM 0 HA ALA A 80 -5.728 -3.000 5.925 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -7.529 -1.323 5.900 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.114 -2.924 5.389 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.475 -2.325 7.026 1.00 0.00 H new ATOM 279 N GLY A 81 -5.083 -1.130 7.533 1.00 0.00 N ATOM 280 CA GLY A 81 -4.458 -0.302 8.546 1.00 0.00 C ATOM 281 C GLY A 81 -5.168 1.018 8.780 1.00 0.00 C ATOM 282 O GLY A 81 -6.388 1.062 8.943 1.00 0.00 O ATOM 0 H GLY A 81 -4.875 -0.863 6.571 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -4.422 -0.856 9.484 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -3.427 -0.103 8.254 1.00 0.00 H new ATOM 286 N ASN A 82 -4.391 2.096 8.793 1.00 0.00 N ATOM 287 CA ASN A 82 -4.929 3.429 9.037 1.00 0.00 C ATOM 288 C ASN A 82 -4.690 4.369 7.853 1.00 0.00 C ATOM 289 O ASN A 82 -4.967 5.566 7.941 1.00 0.00 O ATOM 290 CB ASN A 82 -4.281 4.006 10.299 1.00 0.00 C ATOM 291 CG ASN A 82 -5.063 5.160 10.886 1.00 0.00 C ATOM 292 OD1 ASN A 82 -4.627 6.310 10.838 1.00 0.00 O ATOM 293 ND2 ASN A 82 -6.227 4.859 11.447 1.00 0.00 N ATOM 0 H ASN A 82 -3.383 2.072 8.637 1.00 0.00 H new ATOM 0 HA ASN A 82 -6.007 3.342 9.170 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -4.189 3.218 11.047 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -3.271 4.341 10.062 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -6.799 5.595 11.861 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -6.550 3.892 11.464 1.00 0.00 H new ATOM 300 N ALA A 83 -4.183 3.832 6.745 1.00 0.00 N ATOM 301 CA ALA A 83 -3.913 4.646 5.566 1.00 0.00 C ATOM 302 C ALA A 83 -4.792 4.236 4.391 1.00 0.00 C ATOM 303 O ALA A 83 -5.526 3.250 4.461 1.00 0.00 O ATOM 304 CB ALA A 83 -2.443 4.548 5.185 1.00 0.00 C ATOM 0 H ALA A 83 -3.953 2.844 6.641 1.00 0.00 H new ATOM 0 HA ALA A 83 -4.150 5.681 5.813 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -2.254 5.160 4.303 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -1.828 4.903 6.012 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -2.192 3.510 4.967 1.00 0.00 H new ATOM 310 N SER A 84 -4.707 5.004 3.311 1.00 0.00 N ATOM 311 CA SER A 84 -5.487 4.731 2.113 1.00 0.00 C ATOM 312 C SER A 84 -4.607 4.809 0.872 1.00 0.00 C ATOM 313 O SER A 84 -3.529 5.404 0.900 1.00 0.00 O ATOM 314 CB SER A 84 -6.637 5.732 1.989 1.00 0.00 C ATOM 315 OG SER A 84 -7.274 5.938 3.237 1.00 0.00 O ATOM 0 H SER A 84 -4.103 5.823 3.242 1.00 0.00 H new ATOM 0 HA SER A 84 -5.895 3.724 2.195 1.00 0.00 H new ATOM 0 HB2 SER A 84 -6.257 6.681 1.611 1.00 0.00 H new ATOM 0 HB3 SER A 84 -7.363 5.367 1.263 1.00 0.00 H new ATOM 0 HG SER A 84 -8.004 6.583 3.129 1.00 0.00 H new ATOM 321 N PHE A 85 -5.069 4.204 -0.213 1.00 0.00 N ATOM 322 CA PHE A 85 -4.334 4.224 -1.470 1.00 0.00 C ATOM 323 C PHE A 85 -4.469 5.595 -2.121 1.00 0.00 C ATOM 324 O PHE A 85 -5.528 6.218 -2.048 1.00 0.00 O ATOM 325 CB PHE A 85 -4.871 3.138 -2.398 1.00 0.00 C ATOM 326 CG PHE A 85 -4.082 2.949 -3.661 1.00 0.00 C ATOM 327 CD1 PHE A 85 -2.858 2.298 -3.642 1.00 0.00 C ATOM 328 CD2 PHE A 85 -4.583 3.391 -4.873 1.00 0.00 C ATOM 329 CE1 PHE A 85 -2.149 2.096 -4.810 1.00 0.00 C ATOM 330 CE2 PHE A 85 -3.884 3.182 -6.045 1.00 0.00 C ATOM 331 CZ PHE A 85 -2.668 2.535 -6.013 1.00 0.00 C ATOM 0 H PHE A 85 -5.951 3.692 -0.248 1.00 0.00 H new ATOM 0 HA PHE A 85 -3.279 4.029 -1.278 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -4.894 2.193 -1.855 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -5.901 3.380 -2.661 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -2.455 1.945 -2.704 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -5.532 3.906 -4.902 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -1.192 1.596 -4.783 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -4.290 3.525 -6.985 1.00 0.00 H new ATOM 0 HZ PHE A 85 -2.120 2.371 -6.929 1.00 0.00 H new ATOM 341 N SER A 86 -3.400 6.068 -2.751 1.00 0.00 N ATOM 342 CA SER A 86 -3.424 7.379 -3.390 1.00 0.00 C ATOM 343 C SER A 86 -2.504 7.424 -4.606 1.00 0.00 C ATOM 344 O SER A 86 -2.100 6.389 -5.134 1.00 0.00 O ATOM 345 CB SER A 86 -3.003 8.453 -2.386 1.00 0.00 C ATOM 346 OG SER A 86 -1.612 8.380 -2.119 1.00 0.00 O ATOM 0 H SER A 86 -2.514 5.569 -2.833 1.00 0.00 H new ATOM 0 HA SER A 86 -4.442 7.569 -3.729 1.00 0.00 H new ATOM 0 HB2 SER A 86 -3.251 9.440 -2.778 1.00 0.00 H new ATOM 0 HB3 SER A 86 -3.562 8.329 -1.459 1.00 0.00 H new ATOM 0 HG SER A 86 -1.365 9.077 -1.476 1.00 0.00 H new ATOM 352 N LYS A 87 -2.208 8.639 -5.060 1.00 0.00 N ATOM 353 CA LYS A 87 -1.327 8.848 -6.204 1.00 0.00 C ATOM 354 C LYS A 87 0.136 8.685 -5.785 1.00 0.00 C ATOM 355 O LYS A 87 0.933 8.055 -6.480 1.00 0.00 O ATOM 356 CB LYS A 87 -1.549 10.243 -6.797 1.00 0.00 C ATOM 357 CG LYS A 87 -3.012 10.669 -6.870 1.00 0.00 C ATOM 358 CD LYS A 87 -3.708 10.124 -8.109 1.00 0.00 C ATOM 359 CE LYS A 87 -4.652 8.979 -7.770 1.00 0.00 C ATOM 360 NZ LYS A 87 -5.567 9.318 -6.644 1.00 0.00 N ATOM 0 H LYS A 87 -2.569 9.500 -4.649 1.00 0.00 H new ATOM 0 HA LYS A 87 -1.561 8.101 -6.962 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -1.000 10.971 -6.199 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -1.124 10.270 -7.801 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -3.535 10.321 -5.979 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -3.072 11.757 -6.871 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -4.267 10.925 -8.593 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -2.961 9.779 -8.824 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -5.241 8.724 -8.651 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -4.070 8.095 -7.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -6.476 8.831 -6.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -5.139 9.015 -5.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -5.725 10.346 -6.623 1.00 0.00 H new ATOM 374 N ARG A 88 0.475 9.280 -4.643 1.00 0.00 N ATOM 375 CA ARG A 88 1.828 9.219 -4.093 1.00 0.00 C ATOM 376 C ARG A 88 2.302 7.777 -3.988 1.00 0.00 C ATOM 377 O ARG A 88 3.452 7.467 -4.296 1.00 0.00 O ATOM 378 CB ARG A 88 1.835 9.887 -2.713 1.00 0.00 C ATOM 379 CG ARG A 88 3.102 9.655 -1.896 1.00 0.00 C ATOM 380 CD ARG A 88 2.821 8.922 -0.585 1.00 0.00 C ATOM 381 NE ARG A 88 1.515 9.258 -0.014 1.00 0.00 N ATOM 382 CZ ARG A 88 1.286 10.313 0.763 1.00 0.00 C ATOM 383 NH1 ARG A 88 2.270 11.147 1.070 1.00 0.00 N ATOM 384 NH2 ARG A 88 0.065 10.536 1.234 1.00 0.00 N ATOM 0 H ARG A 88 -0.179 9.817 -4.074 1.00 0.00 H new ATOM 0 HA ARG A 88 2.512 9.747 -4.758 1.00 0.00 H new ATOM 0 HB2 ARG A 88 1.695 10.960 -2.844 1.00 0.00 H new ATOM 0 HB3 ARG A 88 0.980 9.521 -2.144 1.00 0.00 H new ATOM 0 HG2 ARG A 88 3.812 9.077 -2.488 1.00 0.00 H new ATOM 0 HG3 ARG A 88 3.573 10.614 -1.680 1.00 0.00 H new ATOM 0 HD2 ARG A 88 2.871 7.847 -0.758 1.00 0.00 H new ATOM 0 HD3 ARG A 88 3.601 9.166 0.136 1.00 0.00 H new ATOM 0 HE ARG A 88 0.730 8.643 -0.226 1.00 0.00 H new ATOM 0 HH11 ARG A 88 3.210 10.982 0.710 1.00 0.00 H new ATOM 0 HH12 ARG A 88 2.087 11.954 1.666 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -0.696 9.899 1.000 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -0.112 11.345 1.830 1.00 0.00 H new ATOM 398 N ILE A 89 1.410 6.897 -3.548 1.00 0.00 N ATOM 399 CA ILE A 89 1.738 5.488 -3.420 1.00 0.00 C ATOM 400 C ILE A 89 1.918 4.868 -4.800 1.00 0.00 C ATOM 401 O ILE A 89 2.837 4.081 -5.024 1.00 0.00 O ATOM 402 CB ILE A 89 0.653 4.728 -2.631 1.00 0.00 C ATOM 403 CG1 ILE A 89 0.484 5.358 -1.247 1.00 0.00 C ATOM 404 CG2 ILE A 89 1.011 3.254 -2.510 1.00 0.00 C ATOM 405 CD1 ILE A 89 -0.407 4.563 -0.319 1.00 0.00 C ATOM 0 H ILE A 89 0.457 7.137 -3.275 1.00 0.00 H new ATOM 0 HA ILE A 89 2.672 5.407 -2.865 1.00 0.00 H new ATOM 0 HB ILE A 89 -0.292 4.801 -3.170 1.00 0.00 H new ATOM 0 HG12 ILE A 89 1.466 5.469 -0.786 1.00 0.00 H new ATOM 0 HG13 ILE A 89 0.071 6.360 -1.362 1.00 0.00 H new ATOM 0 HG21 ILE A 89 0.233 2.735 -1.950 1.00 0.00 H new ATOM 0 HG22 ILE A 89 1.094 2.817 -3.505 1.00 0.00 H new ATOM 0 HG23 ILE A 89 1.963 3.152 -1.988 1.00 0.00 H new ATOM 0 HD11 ILE A 89 -0.478 5.072 0.642 1.00 0.00 H new ATOM 0 HD12 ILE A 89 -1.401 4.474 -0.757 1.00 0.00 H new ATOM 0 HD13 ILE A 89 0.015 3.569 -0.172 1.00 0.00 H new ATOM 417 N GLN A 90 1.035 5.234 -5.727 1.00 0.00 N ATOM 418 CA GLN A 90 1.120 4.742 -7.096 1.00 0.00 C ATOM 419 C GLN A 90 2.475 5.109 -7.674 1.00 0.00 C ATOM 420 O GLN A 90 3.143 4.300 -8.319 1.00 0.00 O ATOM 421 CB GLN A 90 0.013 5.362 -7.951 1.00 0.00 C ATOM 422 CG GLN A 90 0.097 4.991 -9.424 1.00 0.00 C ATOM 423 CD GLN A 90 0.274 6.201 -10.322 1.00 0.00 C ATOM 424 OE1 GLN A 90 -0.701 6.785 -10.797 1.00 0.00 O ATOM 425 NE2 GLN A 90 1.523 6.584 -10.559 1.00 0.00 N ATOM 0 H GLN A 90 0.255 5.868 -5.553 1.00 0.00 H new ATOM 0 HA GLN A 90 0.998 3.659 -7.096 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -0.955 5.047 -7.561 1.00 0.00 H new ATOM 0 HB3 GLN A 90 0.057 6.447 -7.856 1.00 0.00 H new ATOM 0 HG2 GLN A 90 0.931 4.306 -9.575 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -0.809 4.458 -9.713 1.00 0.00 H new ATOM 0 HE21 GLN A 90 2.301 6.071 -10.145 1.00 0.00 H new ATOM 0 HE22 GLN A 90 1.704 7.391 -11.155 1.00 0.00 H new ATOM 434 N LYS A 91 2.858 6.350 -7.427 1.00 0.00 N ATOM 435 CA LYS A 91 4.123 6.884 -7.877 1.00 0.00 C ATOM 436 C LYS A 91 5.273 6.163 -7.184 1.00 0.00 C ATOM 437 O LYS A 91 6.272 5.808 -7.812 1.00 0.00 O ATOM 438 CB LYS A 91 4.143 8.381 -7.573 1.00 0.00 C ATOM 439 CG LYS A 91 3.735 9.245 -8.757 1.00 0.00 C ATOM 440 CD LYS A 91 4.923 9.949 -9.390 1.00 0.00 C ATOM 441 CE LYS A 91 4.498 10.755 -10.609 1.00 0.00 C ATOM 442 NZ LYS A 91 3.367 11.675 -10.302 1.00 0.00 N ATOM 0 H LYS A 91 2.292 7.018 -6.904 1.00 0.00 H new ATOM 0 HA LYS A 91 4.243 6.731 -8.950 1.00 0.00 H new ATOM 0 HB2 LYS A 91 3.473 8.583 -6.737 1.00 0.00 H new ATOM 0 HB3 LYS A 91 5.146 8.666 -7.254 1.00 0.00 H new ATOM 0 HG2 LYS A 91 3.242 8.624 -9.505 1.00 0.00 H new ATOM 0 HG3 LYS A 91 3.007 9.987 -8.429 1.00 0.00 H new ATOM 0 HD2 LYS A 91 5.390 10.609 -8.659 1.00 0.00 H new ATOM 0 HD3 LYS A 91 5.673 9.213 -9.680 1.00 0.00 H new ATOM 0 HE2 LYS A 91 5.346 11.333 -10.976 1.00 0.00 H new ATOM 0 HE3 LYS A 91 4.206 10.075 -11.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 3.252 12.355 -11.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 2.492 11.124 -10.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 3.567 12.189 -9.420 1.00 0.00 H new ATOM 456 N SER A 92 5.117 5.932 -5.884 1.00 0.00 N ATOM 457 CA SER A 92 6.137 5.245 -5.114 1.00 0.00 C ATOM 458 C SER A 92 6.358 3.846 -5.659 1.00 0.00 C ATOM 459 O SER A 92 7.495 3.405 -5.815 1.00 0.00 O ATOM 460 CB SER A 92 5.757 5.190 -3.631 1.00 0.00 C ATOM 461 OG SER A 92 5.625 6.493 -3.088 1.00 0.00 O ATOM 0 H SER A 92 4.296 6.211 -5.347 1.00 0.00 H new ATOM 0 HA SER A 92 7.068 5.805 -5.204 1.00 0.00 H new ATOM 0 HB2 SER A 92 4.819 4.647 -3.513 1.00 0.00 H new ATOM 0 HB3 SER A 92 6.517 4.638 -3.078 1.00 0.00 H new ATOM 0 HG SER A 92 4.924 6.979 -3.570 1.00 0.00 H new ATOM 467 N ILE A 93 5.267 3.150 -5.945 1.00 0.00 N ATOM 468 CA ILE A 93 5.349 1.807 -6.497 1.00 0.00 C ATOM 469 C ILE A 93 6.009 1.852 -7.872 1.00 0.00 C ATOM 470 O ILE A 93 6.847 1.013 -8.202 1.00 0.00 O ATOM 471 CB ILE A 93 3.948 1.168 -6.621 1.00 0.00 C ATOM 472 CG1 ILE A 93 3.305 1.026 -5.241 1.00 0.00 C ATOM 473 CG2 ILE A 93 4.027 -0.188 -7.309 1.00 0.00 C ATOM 474 CD1 ILE A 93 1.868 0.554 -5.291 1.00 0.00 C ATOM 0 H ILE A 93 4.317 3.493 -5.804 1.00 0.00 H new ATOM 0 HA ILE A 93 5.947 1.199 -5.818 1.00 0.00 H new ATOM 0 HB ILE A 93 3.328 1.824 -7.232 1.00 0.00 H new ATOM 0 HG12 ILE A 93 3.890 0.323 -4.647 1.00 0.00 H new ATOM 0 HG13 ILE A 93 3.346 1.987 -4.729 1.00 0.00 H new ATOM 0 HG21 ILE A 93 3.028 -0.617 -7.384 1.00 0.00 H new ATOM 0 HG22 ILE A 93 4.445 -0.065 -8.308 1.00 0.00 H new ATOM 0 HG23 ILE A 93 4.665 -0.854 -6.728 1.00 0.00 H new ATOM 0 HD11 ILE A 93 1.475 0.476 -4.277 1.00 0.00 H new ATOM 0 HD12 ILE A 93 1.270 1.268 -5.858 1.00 0.00 H new ATOM 0 HD13 ILE A 93 1.822 -0.422 -5.774 1.00 0.00 H new ATOM 486 N SER A 94 5.626 2.852 -8.660 1.00 0.00 N ATOM 487 CA SER A 94 6.166 3.029 -10.003 1.00 0.00 C ATOM 488 C SER A 94 7.688 3.109 -9.981 1.00 0.00 C ATOM 489 O SER A 94 8.360 2.507 -10.816 1.00 0.00 O ATOM 490 CB SER A 94 5.590 4.293 -10.641 1.00 0.00 C ATOM 491 OG SER A 94 6.269 4.612 -11.843 1.00 0.00 O ATOM 0 H SER A 94 4.939 3.556 -8.389 1.00 0.00 H new ATOM 0 HA SER A 94 5.878 2.161 -10.596 1.00 0.00 H new ATOM 0 HB2 SER A 94 4.529 4.150 -10.846 1.00 0.00 H new ATOM 0 HB3 SER A 94 5.670 5.126 -9.942 1.00 0.00 H new ATOM 0 HG SER A 94 5.881 5.423 -12.232 1.00 0.00 H new ATOM 497 N GLN A 95 8.229 3.862 -9.030 1.00 0.00 N ATOM 498 CA GLN A 95 9.675 4.005 -8.917 1.00 0.00 C ATOM 499 C GLN A 95 10.308 2.682 -8.502 1.00 0.00 C ATOM 500 O GLN A 95 11.481 2.428 -8.780 1.00 0.00 O ATOM 501 CB GLN A 95 10.040 5.111 -7.925 1.00 0.00 C ATOM 502 CG GLN A 95 11.126 6.039 -8.445 1.00 0.00 C ATOM 503 CD GLN A 95 10.646 6.911 -9.591 1.00 0.00 C ATOM 504 OE1 GLN A 95 10.545 6.459 -10.731 1.00 0.00 O ATOM 505 NE2 GLN A 95 10.367 8.175 -9.297 1.00 0.00 N ATOM 0 H GLN A 95 7.694 4.378 -8.332 1.00 0.00 H new ATOM 0 HA GLN A 95 10.067 4.287 -9.894 1.00 0.00 H new ATOM 0 HB2 GLN A 95 9.149 5.695 -7.697 1.00 0.00 H new ATOM 0 HB3 GLN A 95 10.373 4.659 -6.991 1.00 0.00 H new ATOM 0 HG2 GLN A 95 11.477 6.674 -7.632 1.00 0.00 H new ATOM 0 HG3 GLN A 95 11.978 5.446 -8.776 1.00 0.00 H new ATOM 0 HE21 GLN A 95 10.464 8.509 -8.338 1.00 0.00 H new ATOM 0 HE22 GLN A 95 10.055 8.812 -10.030 1.00 0.00 H new ATOM 514 N LYS A 96 9.524 1.841 -7.831 1.00 0.00 N ATOM 515 CA LYS A 96 10.002 0.533 -7.402 1.00 0.00 C ATOM 516 C LYS A 96 9.842 -0.476 -8.528 1.00 0.00 C ATOM 517 O LYS A 96 10.698 -1.335 -8.737 1.00 0.00 O ATOM 518 CB LYS A 96 9.221 0.030 -6.184 1.00 0.00 C ATOM 519 CG LYS A 96 9.333 0.909 -4.953 1.00 0.00 C ATOM 520 CD LYS A 96 8.771 0.205 -3.728 1.00 0.00 C ATOM 521 CE LYS A 96 8.141 1.188 -2.759 1.00 0.00 C ATOM 522 NZ LYS A 96 6.862 1.733 -3.286 1.00 0.00 N ATOM 0 H LYS A 96 8.558 2.043 -7.574 1.00 0.00 H new ATOM 0 HA LYS A 96 11.053 0.638 -7.135 1.00 0.00 H new ATOM 0 HB2 LYS A 96 8.169 -0.060 -6.455 1.00 0.00 H new ATOM 0 HB3 LYS A 96 9.572 -0.971 -5.932 1.00 0.00 H new ATOM 0 HG2 LYS A 96 10.378 1.168 -4.781 1.00 0.00 H new ATOM 0 HG3 LYS A 96 8.796 1.843 -5.119 1.00 0.00 H new ATOM 0 HD2 LYS A 96 8.027 -0.528 -4.039 1.00 0.00 H new ATOM 0 HD3 LYS A 96 9.568 -0.343 -3.225 1.00 0.00 H new ATOM 0 HE2 LYS A 96 7.961 0.694 -1.804 1.00 0.00 H new ATOM 0 HE3 LYS A 96 8.835 2.007 -2.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 6.607 2.592 -2.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 6.973 1.966 -4.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 6.110 1.023 -3.175 1.00 0.00 H new ATOM 536 N LYS A 97 8.733 -0.356 -9.256 1.00 0.00 N ATOM 537 CA LYS A 97 8.430 -1.271 -10.345 1.00 0.00 C ATOM 538 C LYS A 97 8.240 -2.678 -9.791 1.00 0.00 C ATOM 539 O LYS A 97 8.985 -3.599 -10.124 1.00 0.00 O ATOM 540 CB LYS A 97 9.538 -1.253 -11.401 1.00 0.00 C ATOM 541 CG LYS A 97 9.410 -0.114 -12.402 1.00 0.00 C ATOM 542 CD LYS A 97 8.289 -0.367 -13.399 1.00 0.00 C ATOM 543 CE LYS A 97 8.141 0.786 -14.379 1.00 0.00 C ATOM 544 NZ LYS A 97 7.700 2.037 -13.702 1.00 0.00 N ATOM 0 H LYS A 97 8.031 0.369 -9.108 1.00 0.00 H new ATOM 0 HA LYS A 97 7.507 -0.949 -10.828 1.00 0.00 H new ATOM 0 HB2 LYS A 97 10.504 -1.179 -10.901 1.00 0.00 H new ATOM 0 HB3 LYS A 97 9.530 -2.201 -11.939 1.00 0.00 H new ATOM 0 HG2 LYS A 97 9.221 0.819 -11.870 1.00 0.00 H new ATOM 0 HG3 LYS A 97 10.352 0.009 -12.936 1.00 0.00 H new ATOM 0 HD2 LYS A 97 8.490 -1.288 -13.947 1.00 0.00 H new ATOM 0 HD3 LYS A 97 7.351 -0.513 -12.863 1.00 0.00 H new ATOM 0 HE2 LYS A 97 9.093 0.961 -14.880 1.00 0.00 H new ATOM 0 HE3 LYS A 97 7.419 0.517 -15.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 6.777 2.330 -14.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 7.616 1.867 -12.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 8.398 2.789 -13.872 1.00 0.00 H new ATOM 558 N VAL A 98 7.239 -2.822 -8.928 1.00 0.00 N ATOM 559 CA VAL A 98 6.937 -4.103 -8.302 1.00 0.00 C ATOM 560 C VAL A 98 5.595 -4.646 -8.779 1.00 0.00 C ATOM 561 O VAL A 98 4.817 -3.932 -9.412 1.00 0.00 O ATOM 562 CB VAL A 98 6.911 -3.971 -6.767 1.00 0.00 C ATOM 563 CG1 VAL A 98 8.270 -3.529 -6.248 1.00 0.00 C ATOM 564 CG2 VAL A 98 5.830 -2.994 -6.335 1.00 0.00 C ATOM 0 H VAL A 98 6.620 -2.062 -8.646 1.00 0.00 H new ATOM 0 HA VAL A 98 7.725 -4.798 -8.592 1.00 0.00 H new ATOM 0 HB VAL A 98 6.681 -4.947 -6.340 1.00 0.00 H new ATOM 0 HG11 VAL A 98 8.234 -3.441 -5.162 1.00 0.00 H new ATOM 0 HG12 VAL A 98 9.023 -4.266 -6.527 1.00 0.00 H new ATOM 0 HG13 VAL A 98 8.529 -2.563 -6.682 1.00 0.00 H new ATOM 0 HG21 VAL A 98 5.826 -2.913 -5.248 1.00 0.00 H new ATOM 0 HG22 VAL A 98 6.029 -2.015 -6.771 1.00 0.00 H new ATOM 0 HG23 VAL A 98 4.859 -3.352 -6.676 1.00 0.00 H new ATOM 574 N LYS A 99 5.320 -5.909 -8.461 1.00 0.00 N ATOM 575 CA LYS A 99 4.068 -6.540 -8.867 1.00 0.00 C ATOM 576 C LYS A 99 2.964 -6.312 -7.837 1.00 0.00 C ATOM 577 O LYS A 99 2.216 -7.231 -7.502 1.00 0.00 O ATOM 578 CB LYS A 99 4.268 -8.042 -9.086 1.00 0.00 C ATOM 579 CG LYS A 99 5.117 -8.375 -10.302 1.00 0.00 C ATOM 580 CD LYS A 99 4.905 -9.813 -10.749 1.00 0.00 C ATOM 581 CE LYS A 99 5.885 -10.210 -11.840 1.00 0.00 C ATOM 582 NZ LYS A 99 5.843 -9.270 -12.995 1.00 0.00 N ATOM 0 H LYS A 99 5.944 -6.513 -7.926 1.00 0.00 H new ATOM 0 HA LYS A 99 3.761 -6.077 -9.805 1.00 0.00 H new ATOM 0 HB2 LYS A 99 4.735 -8.470 -8.199 1.00 0.00 H new ATOM 0 HB3 LYS A 99 3.293 -8.517 -9.193 1.00 0.00 H new ATOM 0 HG2 LYS A 99 4.867 -7.698 -11.119 1.00 0.00 H new ATOM 0 HG3 LYS A 99 6.170 -8.217 -10.067 1.00 0.00 H new ATOM 0 HD2 LYS A 99 5.020 -10.481 -9.895 1.00 0.00 H new ATOM 0 HD3 LYS A 99 3.885 -9.935 -11.114 1.00 0.00 H new ATOM 0 HE2 LYS A 99 6.894 -10.235 -11.429 1.00 0.00 H new ATOM 0 HE3 LYS A 99 5.656 -11.218 -12.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 6.381 -9.672 -13.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 4.856 -9.121 -13.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 6.263 -8.360 -12.717 1.00 0.00 H new ATOM 596 N ILE A 100 2.865 -5.084 -7.339 1.00 0.00 N ATOM 597 CA ILE A 100 1.840 -4.737 -6.367 1.00 0.00 C ATOM 598 C ILE A 100 0.907 -3.684 -6.950 1.00 0.00 C ATOM 599 O ILE A 100 1.234 -2.498 -6.985 1.00 0.00 O ATOM 600 CB ILE A 100 2.449 -4.213 -5.049 1.00 0.00 C ATOM 601 CG1 ILE A 100 3.330 -5.284 -4.407 1.00 0.00 C ATOM 602 CG2 ILE A 100 1.353 -3.779 -4.083 1.00 0.00 C ATOM 603 CD1 ILE A 100 3.838 -4.906 -3.034 1.00 0.00 C ATOM 0 H ILE A 100 3.483 -4.314 -7.594 1.00 0.00 H new ATOM 0 HA ILE A 100 1.282 -5.646 -6.141 1.00 0.00 H new ATOM 0 HB ILE A 100 3.066 -3.345 -5.279 1.00 0.00 H new ATOM 0 HG12 ILE A 100 2.763 -6.212 -4.333 1.00 0.00 H new ATOM 0 HG13 ILE A 100 4.181 -5.481 -5.059 1.00 0.00 H new ATOM 0 HG21 ILE A 100 1.805 -3.413 -3.161 1.00 0.00 H new ATOM 0 HG22 ILE A 100 0.761 -2.984 -4.537 1.00 0.00 H new ATOM 0 HG23 ILE A 100 0.708 -4.629 -3.859 1.00 0.00 H new ATOM 0 HD11 ILE A 100 4.456 -5.713 -2.640 1.00 0.00 H new ATOM 0 HD12 ILE A 100 4.432 -3.995 -3.104 1.00 0.00 H new ATOM 0 HD13 ILE A 100 2.993 -4.737 -2.367 1.00 0.00 H new ATOM 615 N GLU A 101 -0.250 -4.128 -7.423 1.00 0.00 N ATOM 616 CA GLU A 101 -1.228 -3.225 -8.010 1.00 0.00 C ATOM 617 C GLU A 101 -2.528 -3.254 -7.222 1.00 0.00 C ATOM 618 O GLU A 101 -2.735 -4.127 -6.378 1.00 0.00 O ATOM 619 CB GLU A 101 -1.484 -3.599 -9.469 1.00 0.00 C ATOM 620 CG GLU A 101 -1.997 -5.016 -9.654 1.00 0.00 C ATOM 621 CD GLU A 101 -1.991 -5.450 -11.106 1.00 0.00 C ATOM 622 OE1 GLU A 101 -2.764 -4.874 -11.901 1.00 0.00 O ATOM 623 OE2 GLU A 101 -1.213 -6.365 -11.448 1.00 0.00 O ATOM 0 H GLU A 101 -0.533 -5.108 -7.411 1.00 0.00 H new ATOM 0 HA GLU A 101 -0.827 -2.212 -7.972 1.00 0.00 H new ATOM 0 HB2 GLU A 101 -2.207 -2.902 -9.892 1.00 0.00 H new ATOM 0 HB3 GLU A 101 -0.559 -3.480 -10.033 1.00 0.00 H new ATOM 0 HG2 GLU A 101 -1.381 -5.701 -9.071 1.00 0.00 H new ATOM 0 HG3 GLU A 101 -3.011 -5.086 -9.261 1.00 0.00 H new ATOM 630 N LEU A 102 -3.404 -2.301 -7.504 1.00 0.00 N ATOM 631 CA LEU A 102 -4.673 -2.218 -6.805 1.00 0.00 C ATOM 632 C LEU A 102 -5.745 -3.076 -7.468 1.00 0.00 C ATOM 633 O LEU A 102 -6.119 -2.848 -8.618 1.00 0.00 O ATOM 634 CB LEU A 102 -5.155 -0.766 -6.730 1.00 0.00 C ATOM 635 CG LEU A 102 -6.578 -0.611 -6.199 1.00 0.00 C ATOM 636 CD1 LEU A 102 -6.653 0.422 -5.093 1.00 0.00 C ATOM 637 CD2 LEU A 102 -7.541 -0.276 -7.322 1.00 0.00 C ATOM 0 H LEU A 102 -3.258 -1.578 -8.209 1.00 0.00 H new ATOM 0 HA LEU A 102 -4.507 -2.599 -5.797 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -4.476 -0.201 -6.091 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -5.099 -0.323 -7.725 1.00 0.00 H new ATOM 0 HG LEU A 102 -6.874 -1.569 -5.771 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -7.681 0.504 -4.741 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -6.010 0.118 -4.267 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -6.322 1.388 -5.474 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -8.548 -0.171 -6.918 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -7.239 0.659 -7.793 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -7.529 -1.076 -8.063 1.00 0.00 H new ATOM 649 N ASP A 103 -6.236 -4.064 -6.729 1.00 0.00 N ATOM 650 CA ASP A 103 -7.297 -4.925 -7.226 1.00 0.00 C ATOM 651 C ASP A 103 -8.539 -4.078 -7.462 1.00 0.00 C ATOM 652 O ASP A 103 -8.834 -3.179 -6.674 1.00 0.00 O ATOM 653 CB ASP A 103 -7.603 -6.018 -6.207 1.00 0.00 C ATOM 654 CG ASP A 103 -8.320 -7.211 -6.814 1.00 0.00 C ATOM 655 OD1 ASP A 103 -8.114 -7.480 -8.016 1.00 0.00 O ATOM 656 OD2 ASP A 103 -9.081 -7.883 -6.085 1.00 0.00 O ATOM 0 H ASP A 103 -5.916 -4.287 -5.786 1.00 0.00 H new ATOM 0 HA ASP A 103 -6.984 -5.396 -8.158 1.00 0.00 H new ATOM 0 HB2 ASP A 103 -6.671 -6.354 -5.752 1.00 0.00 H new ATOM 0 HB3 ASP A 103 -8.216 -5.601 -5.408 1.00 0.00 H new ATOM 661 N LYS A 104 -9.267 -4.350 -8.534 1.00 0.00 N ATOM 662 CA LYS A 104 -10.460 -3.571 -8.843 1.00 0.00 C ATOM 663 C LYS A 104 -11.737 -4.286 -8.409 1.00 0.00 C ATOM 664 O LYS A 104 -12.837 -3.891 -8.797 1.00 0.00 O ATOM 665 CB LYS A 104 -10.505 -3.259 -10.337 1.00 0.00 C ATOM 666 CG LYS A 104 -9.203 -2.680 -10.860 1.00 0.00 C ATOM 667 CD LYS A 104 -9.438 -1.702 -11.998 1.00 0.00 C ATOM 668 CE LYS A 104 -8.134 -1.082 -12.470 1.00 0.00 C ATOM 669 NZ LYS A 104 -7.310 -0.591 -11.331 1.00 0.00 N ATOM 0 H LYS A 104 -9.058 -5.095 -9.199 1.00 0.00 H new ATOM 0 HA LYS A 104 -10.404 -2.639 -8.280 1.00 0.00 H new ATOM 0 HB2 LYS A 104 -10.738 -4.171 -10.886 1.00 0.00 H new ATOM 0 HB3 LYS A 104 -11.314 -2.555 -10.532 1.00 0.00 H new ATOM 0 HG2 LYS A 104 -8.678 -2.175 -10.049 1.00 0.00 H new ATOM 0 HG3 LYS A 104 -8.557 -3.488 -11.203 1.00 0.00 H new ATOM 0 HD2 LYS A 104 -9.920 -2.217 -12.829 1.00 0.00 H new ATOM 0 HD3 LYS A 104 -10.119 -0.917 -11.671 1.00 0.00 H new ATOM 0 HE2 LYS A 104 -7.566 -1.819 -13.038 1.00 0.00 H new ATOM 0 HE3 LYS A 104 -8.349 -0.255 -13.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 -6.598 0.081 -11.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 -7.923 -0.115 -10.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 -6.833 -1.395 -10.876 1.00 0.00 H new ATOM 683 N SER A 105 -11.594 -5.327 -7.597 1.00 0.00 N ATOM 684 CA SER A 105 -12.746 -6.078 -7.116 1.00 0.00 C ATOM 685 C SER A 105 -13.248 -5.516 -5.784 1.00 0.00 C ATOM 686 O SER A 105 -14.374 -5.791 -5.371 1.00 0.00 O ATOM 687 CB SER A 105 -12.381 -7.556 -6.955 1.00 0.00 C ATOM 688 OG SER A 105 -13.541 -8.357 -6.810 1.00 0.00 O ATOM 0 H SER A 105 -10.694 -5.669 -7.259 1.00 0.00 H new ATOM 0 HA SER A 105 -13.545 -5.984 -7.851 1.00 0.00 H new ATOM 0 HB2 SER A 105 -11.812 -7.889 -7.823 1.00 0.00 H new ATOM 0 HB3 SER A 105 -11.738 -7.682 -6.084 1.00 0.00 H new ATOM 0 HG SER A 105 -13.280 -9.296 -6.711 1.00 0.00 H new ATOM 694 N ALA A 106 -12.409 -4.719 -5.121 1.00 0.00 N ATOM 695 CA ALA A 106 -12.764 -4.130 -3.837 1.00 0.00 C ATOM 696 C ALA A 106 -13.682 -2.921 -3.996 1.00 0.00 C ATOM 697 O ALA A 106 -13.767 -2.324 -5.069 1.00 0.00 O ATOM 698 CB ALA A 106 -11.506 -3.735 -3.079 1.00 0.00 C ATOM 0 H ALA A 106 -11.479 -4.469 -5.456 1.00 0.00 H new ATOM 0 HA ALA A 106 -13.310 -4.884 -3.270 1.00 0.00 H new ATOM 0 HB1 ALA A 106 -11.782 -3.296 -2.120 1.00 0.00 H new ATOM 0 HB2 ALA A 106 -10.891 -4.619 -2.910 1.00 0.00 H new ATOM 0 HB3 ALA A 106 -10.943 -3.007 -3.663 1.00 0.00 H new ATOM 704 N ARG A 107 -14.366 -2.575 -2.910 1.00 0.00 N ATOM 705 CA ARG A 107 -15.278 -1.436 -2.894 1.00 0.00 C ATOM 706 C ARG A 107 -14.716 -0.292 -2.047 1.00 0.00 C ATOM 707 O ARG A 107 -15.320 0.778 -1.961 1.00 0.00 O ATOM 708 CB ARG A 107 -16.634 -1.855 -2.324 1.00 0.00 C ATOM 709 CG ARG A 107 -17.382 -2.863 -3.179 1.00 0.00 C ATOM 710 CD ARG A 107 -18.377 -3.658 -2.349 1.00 0.00 C ATOM 711 NE ARG A 107 -19.102 -2.811 -1.405 1.00 0.00 N ATOM 712 CZ ARG A 107 -19.660 -3.261 -0.284 1.00 0.00 C ATOM 713 NH1 ARG A 107 -19.600 -4.550 0.023 1.00 0.00 N ATOM 714 NH2 ARG A 107 -20.283 -2.421 0.532 1.00 0.00 N ATOM 0 H ARG A 107 -14.305 -3.072 -2.022 1.00 0.00 H new ATOM 0 HA ARG A 107 -15.397 -1.091 -3.921 1.00 0.00 H new ATOM 0 HB2 ARG A 107 -16.483 -2.278 -1.331 1.00 0.00 H new ATOM 0 HB3 ARG A 107 -17.254 -0.967 -2.202 1.00 0.00 H new ATOM 0 HG2 ARG A 107 -17.906 -2.345 -3.982 1.00 0.00 H new ATOM 0 HG3 ARG A 107 -16.672 -3.543 -3.649 1.00 0.00 H new ATOM 0 HD2 ARG A 107 -19.087 -4.154 -3.011 1.00 0.00 H new ATOM 0 HD3 ARG A 107 -17.850 -4.441 -1.803 1.00 0.00 H new ATOM 0 HE ARG A 107 -19.185 -1.817 -1.618 1.00 0.00 H new ATOM 0 HH11 ARG A 107 -19.124 -5.201 -0.601 1.00 0.00 H new ATOM 0 HH12 ARG A 107 -20.029 -4.890 0.884 1.00 0.00 H new ATOM 0 HH21 ARG A 107 -20.335 -1.429 0.300 1.00 0.00 H new ATOM 0 HH22 ARG A 107 -20.710 -2.767 1.391 1.00 0.00 H new ATOM 728 N HIS A 108 -13.562 -0.517 -1.422 1.00 0.00 N ATOM 729 CA HIS A 108 -12.950 0.494 -0.571 1.00 0.00 C ATOM 730 C HIS A 108 -11.476 0.686 -0.901 1.00 0.00 C ATOM 731 O HIS A 108 -10.873 -0.121 -1.609 1.00 0.00 O ATOM 732 CB HIS A 108 -13.088 0.085 0.894 1.00 0.00 C ATOM 733 CG HIS A 108 -12.310 -1.148 1.244 1.00 0.00 C ATOM 734 ND1 HIS A 108 -10.933 -1.209 1.190 1.00 0.00 N ATOM 735 CD2 HIS A 108 -12.721 -2.370 1.657 1.00 0.00 C ATOM 736 CE1 HIS A 108 -10.531 -2.415 1.552 1.00 0.00 C ATOM 737 NE2 HIS A 108 -11.598 -3.138 1.841 1.00 0.00 N ATOM 0 H HIS A 108 -13.036 -1.388 -1.490 1.00 0.00 H new ATOM 0 HA HIS A 108 -13.466 1.437 -0.749 1.00 0.00 H new ATOM 0 HB2 HIS A 108 -12.754 0.908 1.526 1.00 0.00 H new ATOM 0 HB3 HIS A 108 -14.141 -0.083 1.119 1.00 0.00 H new ATOM 0 HD2 HIS A 108 -13.743 -2.683 1.813 1.00 0.00 H new ATOM 0 HE1 HIS A 108 -9.506 -2.752 1.603 1.00 0.00 H new ATOM 0 HE2 HIS A 108 -11.589 -4.110 2.151 1.00 0.00 H new ATOM 746 N LEU A 109 -10.905 1.766 -0.379 1.00 0.00 N ATOM 747 CA LEU A 109 -9.497 2.066 -0.587 1.00 0.00 C ATOM 748 C LEU A 109 -8.772 2.125 0.752 1.00 0.00 C ATOM 749 O LEU A 109 -8.621 3.192 1.346 1.00 0.00 O ATOM 750 CB LEU A 109 -9.325 3.389 -1.336 1.00 0.00 C ATOM 751 CG LEU A 109 -9.758 3.364 -2.803 1.00 0.00 C ATOM 752 CD1 LEU A 109 -9.561 4.732 -3.439 1.00 0.00 C ATOM 753 CD2 LEU A 109 -8.982 2.304 -3.569 1.00 0.00 C ATOM 0 H LEU A 109 -11.400 2.450 0.194 1.00 0.00 H new ATOM 0 HA LEU A 109 -9.064 1.271 -1.194 1.00 0.00 H new ATOM 0 HB2 LEU A 109 -9.896 4.159 -0.818 1.00 0.00 H new ATOM 0 HB3 LEU A 109 -8.276 3.683 -1.288 1.00 0.00 H new ATOM 0 HG LEU A 109 -10.818 3.113 -2.846 1.00 0.00 H new ATOM 0 HD11 LEU A 109 -9.874 4.697 -4.483 1.00 0.00 H new ATOM 0 HD12 LEU A 109 -10.159 5.471 -2.906 1.00 0.00 H new ATOM 0 HD13 LEU A 109 -8.508 5.010 -3.385 1.00 0.00 H new ATOM 0 HD21 LEU A 109 -9.303 2.300 -4.611 1.00 0.00 H new ATOM 0 HD22 LEU A 109 -7.916 2.526 -3.518 1.00 0.00 H new ATOM 0 HD23 LEU A 109 -9.170 1.325 -3.128 1.00 0.00 H new ATOM 765 N TYR A 110 -8.344 0.962 1.228 1.00 0.00 N ATOM 766 CA TYR A 110 -7.633 0.866 2.494 1.00 0.00 C ATOM 767 C TYR A 110 -6.539 -0.189 2.407 1.00 0.00 C ATOM 768 O TYR A 110 -6.781 -1.310 1.961 1.00 0.00 O ATOM 769 CB TYR A 110 -8.601 0.518 3.628 1.00 0.00 C ATOM 770 CG TYR A 110 -9.693 1.544 3.841 1.00 0.00 C ATOM 771 CD1 TYR A 110 -10.858 1.514 3.085 1.00 0.00 C ATOM 772 CD2 TYR A 110 -9.561 2.539 4.801 1.00 0.00 C ATOM 773 CE1 TYR A 110 -11.860 2.446 3.280 1.00 0.00 C ATOM 774 CE2 TYR A 110 -10.560 3.473 5.002 1.00 0.00 C ATOM 775 CZ TYR A 110 -11.706 3.423 4.238 1.00 0.00 C ATOM 776 OH TYR A 110 -12.703 4.351 4.433 1.00 0.00 O ATOM 0 H TYR A 110 -8.478 0.069 0.753 1.00 0.00 H new ATOM 0 HA TYR A 110 -7.178 1.833 2.705 1.00 0.00 H new ATOM 0 HB2 TYR A 110 -9.060 -0.448 3.417 1.00 0.00 H new ATOM 0 HB3 TYR A 110 -8.036 0.407 4.553 1.00 0.00 H new ATOM 0 HD1 TYR A 110 -10.983 0.750 2.332 1.00 0.00 H new ATOM 0 HD2 TYR A 110 -8.663 2.584 5.400 1.00 0.00 H new ATOM 0 HE1 TYR A 110 -12.760 2.408 2.684 1.00 0.00 H new ATOM 0 HE2 TYR A 110 -10.443 4.239 5.755 1.00 0.00 H new ATOM 0 HH TYR A 110 -12.439 4.970 5.146 1.00 0.00 H new ATOM 786 N ILE A 111 -5.336 0.177 2.827 1.00 0.00 N ATOM 787 CA ILE A 111 -4.209 -0.742 2.794 1.00 0.00 C ATOM 788 C ILE A 111 -3.782 -1.130 4.202 1.00 0.00 C ATOM 789 O ILE A 111 -4.210 -0.522 5.182 1.00 0.00 O ATOM 790 CB ILE A 111 -3.003 -0.130 2.057 1.00 0.00 C ATOM 791 CG1 ILE A 111 -2.523 1.129 2.780 1.00 0.00 C ATOM 792 CG2 ILE A 111 -3.370 0.186 0.614 1.00 0.00 C ATOM 793 CD1 ILE A 111 -1.313 1.771 2.137 1.00 0.00 C ATOM 0 H ILE A 111 -5.116 1.103 3.194 1.00 0.00 H new ATOM 0 HA ILE A 111 -4.540 -1.630 2.256 1.00 0.00 H new ATOM 0 HB ILE A 111 -2.190 -0.856 2.053 1.00 0.00 H new ATOM 0 HG12 ILE A 111 -3.336 1.854 2.809 1.00 0.00 H new ATOM 0 HG13 ILE A 111 -2.284 0.876 3.813 1.00 0.00 H new ATOM 0 HG21 ILE A 111 -2.508 0.618 0.106 1.00 0.00 H new ATOM 0 HG22 ILE A 111 -3.669 -0.731 0.106 1.00 0.00 H new ATOM 0 HG23 ILE A 111 -4.196 0.897 0.596 1.00 0.00 H new ATOM 0 HD11 ILE A 111 -1.028 2.658 2.703 1.00 0.00 H new ATOM 0 HD12 ILE A 111 -0.485 1.062 2.132 1.00 0.00 H new ATOM 0 HD13 ILE A 111 -1.553 2.055 1.113 1.00 0.00 H new ATOM 805 N CYS A 112 -2.936 -2.149 4.295 1.00 0.00 N ATOM 806 CA CYS A 112 -2.445 -2.614 5.584 1.00 0.00 C ATOM 807 C CYS A 112 -1.159 -1.889 5.961 1.00 0.00 C ATOM 808 O CYS A 112 -0.523 -1.256 5.119 1.00 0.00 O ATOM 809 CB CYS A 112 -2.200 -4.123 5.542 1.00 0.00 C ATOM 810 SG CYS A 112 -1.035 -4.643 4.261 1.00 0.00 S ATOM 0 H CYS A 112 -2.577 -2.668 3.494 1.00 0.00 H new ATOM 0 HA CYS A 112 -3.201 -2.397 6.339 1.00 0.00 H new ATOM 0 HB2 CYS A 112 -1.825 -4.447 6.513 1.00 0.00 H new ATOM 0 HB3 CYS A 112 -3.151 -4.631 5.382 1.00 0.00 H new ATOM 0 HG CYS A 112 -1.602 -4.549 3.095 1.00 0.00 H new ATOM 815 N ASP A 113 -0.786 -1.979 7.232 1.00 0.00 N ATOM 816 CA ASP A 113 0.432 -1.340 7.715 1.00 0.00 C ATOM 817 C ASP A 113 1.651 -1.926 7.012 1.00 0.00 C ATOM 818 O ASP A 113 2.662 -1.250 6.824 1.00 0.00 O ATOM 819 CB ASP A 113 0.559 -1.528 9.229 1.00 0.00 C ATOM 820 CG ASP A 113 1.883 -1.024 9.771 1.00 0.00 C ATOM 821 OD1 ASP A 113 2.898 -1.736 9.614 1.00 0.00 O ATOM 822 OD2 ASP A 113 1.904 0.079 10.354 1.00 0.00 O ATOM 0 H ASP A 113 -1.308 -2.487 7.946 1.00 0.00 H new ATOM 0 HA ASP A 113 0.379 -0.274 7.494 1.00 0.00 H new ATOM 0 HB2 ASP A 113 -0.256 -1.003 9.726 1.00 0.00 H new ATOM 0 HB3 ASP A 113 0.451 -2.585 9.470 1.00 0.00 H new ATOM 827 N TYR A 114 1.535 -3.188 6.620 1.00 0.00 N ATOM 828 CA TYR A 114 2.615 -3.892 5.943 1.00 0.00 C ATOM 829 C TYR A 114 3.049 -3.158 4.676 1.00 0.00 C ATOM 830 O TYR A 114 4.192 -2.710 4.564 1.00 0.00 O ATOM 831 CB TYR A 114 2.153 -5.308 5.592 1.00 0.00 C ATOM 832 CG TYR A 114 3.283 -6.291 5.392 1.00 0.00 C ATOM 833 CD1 TYR A 114 3.865 -6.463 4.145 1.00 0.00 C ATOM 834 CD2 TYR A 114 3.759 -7.052 6.452 1.00 0.00 C ATOM 835 CE1 TYR A 114 4.892 -7.365 3.956 1.00 0.00 C ATOM 836 CE2 TYR A 114 4.788 -7.956 6.274 1.00 0.00 C ATOM 837 CZ TYR A 114 5.351 -8.111 5.025 1.00 0.00 C ATOM 838 OH TYR A 114 6.375 -9.013 4.846 1.00 0.00 O ATOM 0 H TYR A 114 0.695 -3.749 6.761 1.00 0.00 H new ATOM 0 HA TYR A 114 3.473 -3.936 6.614 1.00 0.00 H new ATOM 0 HB2 TYR A 114 1.503 -5.674 6.386 1.00 0.00 H new ATOM 0 HB3 TYR A 114 1.554 -5.269 4.682 1.00 0.00 H new ATOM 0 HD1 TYR A 114 3.508 -5.881 3.308 1.00 0.00 H new ATOM 0 HD2 TYR A 114 3.318 -6.935 7.431 1.00 0.00 H new ATOM 0 HE1 TYR A 114 5.335 -7.487 2.978 1.00 0.00 H new ATOM 0 HE2 TYR A 114 5.150 -8.538 7.109 1.00 0.00 H new ATOM 0 HH TYR A 114 6.576 -9.453 5.698 1.00 0.00 H new ATOM 848 N HIS A 115 2.127 -3.024 3.729 1.00 0.00 N ATOM 849 CA HIS A 115 2.423 -2.358 2.466 1.00 0.00 C ATOM 850 C HIS A 115 2.581 -0.849 2.648 1.00 0.00 C ATOM 851 O HIS A 115 3.338 -0.209 1.919 1.00 0.00 O ATOM 852 CB HIS A 115 1.332 -2.661 1.436 1.00 0.00 C ATOM 853 CG HIS A 115 1.325 -4.091 0.976 1.00 0.00 C ATOM 854 ND1 HIS A 115 0.150 -4.785 0.811 1.00 0.00 N ATOM 855 CD2 HIS A 115 2.366 -4.898 0.647 1.00 0.00 C ATOM 856 CE1 HIS A 115 0.497 -5.987 0.385 1.00 0.00 C ATOM 857 NE2 HIS A 115 1.829 -6.102 0.270 1.00 0.00 N ATOM 0 H HIS A 115 1.170 -3.367 3.812 1.00 0.00 H new ATOM 0 HA HIS A 115 3.373 -2.747 2.101 1.00 0.00 H new ATOM 0 HB2 HIS A 115 0.360 -2.421 1.867 1.00 0.00 H new ATOM 0 HB3 HIS A 115 1.468 -2.010 0.572 1.00 0.00 H new ATOM 0 HD1 HIS A 115 -0.795 -4.443 0.982 1.00 0.00 H new ATOM 0 HD2 HIS A 115 3.415 -4.641 0.677 1.00 0.00 H new ATOM 0 HE1 HIS A 115 -0.203 -6.777 0.158 1.00 0.00 H new ATOM 865 N LYS A 116 1.872 -0.279 3.619 1.00 0.00 N ATOM 866 CA LYS A 116 1.966 1.157 3.873 1.00 0.00 C ATOM 867 C LYS A 116 3.403 1.545 4.206 1.00 0.00 C ATOM 868 O LYS A 116 3.978 2.442 3.591 1.00 0.00 O ATOM 869 CB LYS A 116 1.045 1.572 5.023 1.00 0.00 C ATOM 870 CG LYS A 116 0.947 3.081 5.198 1.00 0.00 C ATOM 871 CD LYS A 116 0.483 3.462 6.594 1.00 0.00 C ATOM 872 CE LYS A 116 1.528 3.118 7.643 1.00 0.00 C ATOM 873 NZ LYS A 116 2.897 3.519 7.214 1.00 0.00 N ATOM 0 H LYS A 116 1.234 -0.781 4.236 1.00 0.00 H new ATOM 0 HA LYS A 116 1.652 1.677 2.968 1.00 0.00 H new ATOM 0 HB2 LYS A 116 0.048 1.168 4.846 1.00 0.00 H new ATOM 0 HB3 LYS A 116 1.409 1.128 5.950 1.00 0.00 H new ATOM 0 HG2 LYS A 116 1.920 3.533 5.003 1.00 0.00 H new ATOM 0 HG3 LYS A 116 0.254 3.487 4.462 1.00 0.00 H new ATOM 0 HD2 LYS A 116 0.270 4.530 6.628 1.00 0.00 H new ATOM 0 HD3 LYS A 116 -0.448 2.944 6.823 1.00 0.00 H new ATOM 0 HE2 LYS A 116 1.280 3.617 8.580 1.00 0.00 H new ATOM 0 HE3 LYS A 116 1.508 2.046 7.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 116 3.483 3.704 8.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 116 3.324 2.753 6.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 116 2.841 4.380 6.634 1.00 0.00 H new ATOM 887 N ASN A 117 3.973 0.856 5.189 1.00 0.00 N ATOM 888 CA ASN A 117 5.343 1.109 5.620 1.00 0.00 C ATOM 889 C ASN A 117 6.341 0.711 4.535 1.00 0.00 C ATOM 890 O ASN A 117 7.331 1.403 4.300 1.00 0.00 O ATOM 891 CB ASN A 117 5.623 0.333 6.917 1.00 0.00 C ATOM 892 CG ASN A 117 7.098 0.279 7.278 1.00 0.00 C ATOM 893 OD1 ASN A 117 7.816 -0.631 6.864 1.00 0.00 O ATOM 894 ND2 ASN A 117 7.556 1.254 8.054 1.00 0.00 N ATOM 0 H ASN A 117 3.503 0.113 5.706 1.00 0.00 H new ATOM 0 HA ASN A 117 5.461 2.177 5.805 1.00 0.00 H new ATOM 0 HB2 ASN A 117 5.072 0.796 7.736 1.00 0.00 H new ATOM 0 HB3 ASN A 117 5.244 -0.684 6.813 1.00 0.00 H new ATOM 0 HD21 ASN A 117 8.538 1.268 8.329 1.00 0.00 H new ATOM 0 HD22 ASN A 117 6.926 1.989 8.375 1.00 0.00 H new ATOM 901 N LEU A 118 6.070 -0.411 3.882 1.00 0.00 N ATOM 902 CA LEU A 118 6.944 -0.926 2.834 1.00 0.00 C ATOM 903 C LEU A 118 7.056 0.042 1.652 1.00 0.00 C ATOM 904 O LEU A 118 8.130 0.208 1.076 1.00 0.00 O ATOM 905 CB LEU A 118 6.411 -2.281 2.355 1.00 0.00 C ATOM 906 CG LEU A 118 7.408 -3.153 1.587 1.00 0.00 C ATOM 907 CD1 LEU A 118 7.008 -4.618 1.680 1.00 0.00 C ATOM 908 CD2 LEU A 118 7.488 -2.719 0.132 1.00 0.00 C ATOM 0 H LEU A 118 5.247 -0.986 4.060 1.00 0.00 H new ATOM 0 HA LEU A 118 7.944 -1.042 3.252 1.00 0.00 H new ATOM 0 HB2 LEU A 118 6.061 -2.840 3.223 1.00 0.00 H new ATOM 0 HB3 LEU A 118 5.544 -2.105 1.718 1.00 0.00 H new ATOM 0 HG LEU A 118 8.393 -3.030 2.038 1.00 0.00 H new ATOM 0 HD11 LEU A 118 7.725 -5.227 1.130 1.00 0.00 H new ATOM 0 HD12 LEU A 118 6.997 -4.926 2.725 1.00 0.00 H new ATOM 0 HD13 LEU A 118 6.015 -4.752 1.252 1.00 0.00 H new ATOM 0 HD21 LEU A 118 8.202 -3.350 -0.397 1.00 0.00 H new ATOM 0 HD22 LEU A 118 6.506 -2.815 -0.331 1.00 0.00 H new ATOM 0 HD23 LEU A 118 7.814 -1.680 0.080 1.00 0.00 H new ATOM 920 N ILE A 119 5.949 0.693 1.313 1.00 0.00 N ATOM 921 CA ILE A 119 5.909 1.615 0.175 1.00 0.00 C ATOM 922 C ILE A 119 6.357 3.028 0.532 1.00 0.00 C ATOM 923 O ILE A 119 7.075 3.670 -0.236 1.00 0.00 O ATOM 924 CB ILE A 119 4.481 1.667 -0.405 1.00 0.00 C ATOM 925 CG1 ILE A 119 4.090 0.273 -0.869 1.00 0.00 C ATOM 926 CG2 ILE A 119 4.361 2.670 -1.549 1.00 0.00 C ATOM 927 CD1 ILE A 119 2.653 0.159 -1.331 1.00 0.00 C ATOM 0 H ILE A 119 5.063 0.601 1.809 1.00 0.00 H new ATOM 0 HA ILE A 119 6.612 1.230 -0.563 1.00 0.00 H new ATOM 0 HB ILE A 119 3.801 2.005 0.377 1.00 0.00 H new ATOM 0 HG12 ILE A 119 4.748 -0.025 -1.685 1.00 0.00 H new ATOM 0 HG13 ILE A 119 4.256 -0.430 -0.053 1.00 0.00 H new ATOM 0 HG21 ILE A 119 3.338 2.672 -1.926 1.00 0.00 H new ATOM 0 HG22 ILE A 119 4.616 3.666 -1.188 1.00 0.00 H new ATOM 0 HG23 ILE A 119 5.043 2.389 -2.352 1.00 0.00 H new ATOM 0 HD11 ILE A 119 2.452 -0.865 -1.646 1.00 0.00 H new ATOM 0 HD12 ILE A 119 1.985 0.424 -0.511 1.00 0.00 H new ATOM 0 HD13 ILE A 119 2.485 0.836 -2.169 1.00 0.00 H new ATOM 939 N GLN A 120 5.933 3.507 1.685 1.00 0.00 N ATOM 940 CA GLN A 120 6.257 4.860 2.116 1.00 0.00 C ATOM 941 C GLN A 120 7.749 5.098 2.333 1.00 0.00 C ATOM 942 O GLN A 120 8.297 6.092 1.857 1.00 0.00 O ATOM 943 CB GLN A 120 5.520 5.187 3.414 1.00 0.00 C ATOM 944 CG GLN A 120 4.126 5.735 3.208 1.00 0.00 C ATOM 945 CD GLN A 120 3.596 6.434 4.443 1.00 0.00 C ATOM 946 OE1 GLN A 120 2.884 5.842 5.253 1.00 0.00 O ATOM 947 NE2 GLN A 120 3.955 7.702 4.599 1.00 0.00 N ATOM 0 H GLN A 120 5.361 2.980 2.345 1.00 0.00 H new ATOM 0 HA GLN A 120 5.938 5.513 1.303 1.00 0.00 H new ATOM 0 HB2 GLN A 120 5.458 4.285 4.022 1.00 0.00 H new ATOM 0 HB3 GLN A 120 6.105 5.913 3.979 1.00 0.00 H new ATOM 0 HG2 GLN A 120 4.133 6.434 2.372 1.00 0.00 H new ATOM 0 HG3 GLN A 120 3.454 4.921 2.937 1.00 0.00 H new ATOM 0 HE21 GLN A 120 4.547 8.154 3.902 1.00 0.00 H new ATOM 0 HE22 GLN A 120 3.639 8.225 5.416 1.00 0.00 H new ATOM 956 N SER A 121 8.411 4.176 3.019 1.00 0.00 N ATOM 957 CA SER A 121 9.822 4.374 3.369 1.00 0.00 C ATOM 958 C SER A 121 10.813 3.846 2.331 1.00 0.00 C ATOM 959 O SER A 121 11.782 3.176 2.684 1.00 0.00 O ATOM 960 CB SER A 121 10.118 3.751 4.733 1.00 0.00 C ATOM 961 OG SER A 121 9.754 2.385 4.761 1.00 0.00 O ATOM 0 H SER A 121 8.008 3.297 3.342 1.00 0.00 H new ATOM 0 HA SER A 121 9.968 5.454 3.399 1.00 0.00 H new ATOM 0 HB2 SER A 121 11.179 3.852 4.959 1.00 0.00 H new ATOM 0 HB3 SER A 121 9.574 4.291 5.508 1.00 0.00 H new ATOM 0 HG SER A 121 8.782 2.307 4.861 1.00 0.00 H new