USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 421 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 30 CYS SG : rot -148:sc= 0.0939 USER MOD Set 1.2: A 33 CYS SG : rot 135:sc= -0.264 USER MOD Set 1.3: A 57 CYS SG : rot -61:sc= 2.08 USER MOD Set 1.4: A 60 CYS SG : rot 63:sc= 1.56 USER MOD Set 2.1: A 15 CYS SG : rot 167:sc= 1.62 USER MOD Set 2.2: A 17 CYS SG : rot -65:sc= -1.51 USER MOD Set 2.3: A 22 ASN : amide:sc= -4.6! C(o=-11!,f=-21!) USER MOD Set 2.4: A 38 HIS : no HD1:sc= -6.63! C(o=-11!,f=-20!) USER MOD Set 2.5: A 41 CYS SG : rot -179:sc= -0.0395 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -2.35! K(o=-2.4!,f=-1.7) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.22 K(o=-1.2,f=0.13) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.0046) USER MOD Single : A 27 MET CE :methyl -168:sc= -2.91! (180deg=-3.43) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.0998 K(o=-0.1,f=-1.3!) USER MOD Single : A 55 TYR OH : rot -164:sc= -1.6! USER MOD Single : A 56 HIS : no HE2:sc= -1.51 K(o=-1.5,f=-2.8!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 70 LYS NZ :NH3+ -107:sc= 0.0239 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -10.325 14.245 5.910 1.00 0.00 N ATOM 129 CA PRO A 12 -10.392 13.028 6.724 1.00 0.00 C ATOM 130 C PRO A 12 -9.271 12.048 6.394 1.00 0.00 C ATOM 131 O PRO A 12 -8.700 12.087 5.304 1.00 0.00 O ATOM 132 CB PRO A 12 -11.752 12.429 6.355 1.00 0.00 C ATOM 133 CG PRO A 12 -12.038 12.951 4.989 1.00 0.00 C ATOM 134 CD PRO A 12 -11.425 14.324 4.934 1.00 0.00 C ATOM 0 HA PRO A 12 -10.279 13.242 7.787 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.720 11.339 6.364 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.523 12.731 7.064 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.610 12.302 4.225 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -13.111 12.995 4.805 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.060 14.561 3.935 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.145 15.097 5.202 1.00 0.00 H new ATOM 142 N VAL A 13 -8.961 11.169 7.342 1.00 0.00 N ATOM 143 CA VAL A 13 -7.909 10.178 7.151 1.00 0.00 C ATOM 144 C VAL A 13 -8.460 8.907 6.514 1.00 0.00 C ATOM 145 O VAL A 13 -9.569 8.473 6.829 1.00 0.00 O ATOM 146 CB VAL A 13 -7.229 9.817 8.485 1.00 0.00 C ATOM 147 CG1 VAL A 13 -6.555 11.040 9.089 1.00 0.00 C ATOM 148 CG2 VAL A 13 -8.240 9.222 9.454 1.00 0.00 C ATOM 0 H VAL A 13 -9.424 11.123 8.250 1.00 0.00 H new ATOM 0 HA VAL A 13 -7.171 10.625 6.485 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.462 9.068 8.291 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.080 10.766 10.031 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.801 11.418 8.399 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.301 11.814 9.271 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.743 8.973 10.391 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -9.031 9.947 9.645 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.671 8.320 9.021 1.00 0.00 H new ATOM 158 N TYR A 14 -7.680 8.315 5.617 1.00 0.00 N ATOM 159 CA TYR A 14 -8.091 7.095 4.934 1.00 0.00 C ATOM 160 C TYR A 14 -7.140 5.945 5.254 1.00 0.00 C ATOM 161 O TYR A 14 -7.572 4.821 5.514 1.00 0.00 O ATOM 162 CB TYR A 14 -8.141 7.324 3.422 1.00 0.00 C ATOM 163 CG TYR A 14 -8.560 8.724 3.035 1.00 0.00 C ATOM 164 CD1 TYR A 14 -7.680 9.792 3.156 1.00 0.00 C ATOM 165 CD2 TYR A 14 -9.836 8.979 2.548 1.00 0.00 C ATOM 166 CE1 TYR A 14 -8.059 11.073 2.805 1.00 0.00 C ATOM 167 CE2 TYR A 14 -10.223 10.256 2.193 1.00 0.00 C ATOM 168 CZ TYR A 14 -9.331 11.300 2.324 1.00 0.00 C ATOM 169 OH TYR A 14 -9.712 12.575 1.971 1.00 0.00 O ATOM 0 H TYR A 14 -6.759 8.660 5.346 1.00 0.00 H new ATOM 0 HA TYR A 14 -9.087 6.829 5.288 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -7.158 7.118 2.999 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -8.835 6.610 2.978 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.682 9.618 3.531 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -10.537 8.164 2.445 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.363 11.892 2.907 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -11.218 10.436 1.815 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.638 12.563 1.650 1.00 0.00 H new ATOM 179 N CYS A 15 -5.844 6.235 5.233 1.00 0.00 N ATOM 180 CA CYS A 15 -4.830 5.228 5.521 1.00 0.00 C ATOM 181 C CYS A 15 -5.023 4.645 6.919 1.00 0.00 C ATOM 182 O CYS A 15 -5.850 5.126 7.695 1.00 0.00 O ATOM 183 CB CYS A 15 -3.430 5.833 5.398 1.00 0.00 C ATOM 184 SG CYS A 15 -2.112 4.607 5.122 1.00 0.00 S ATOM 0 H CYS A 15 -5.471 7.160 5.019 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.936 4.424 4.793 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.426 6.547 4.574 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.207 6.393 6.306 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.026 5.215 4.748 1.00 0.00 H new ATOM 189 N LEU A 16 -4.254 3.609 7.233 1.00 0.00 N ATOM 190 CA LEU A 16 -4.339 2.960 8.537 1.00 0.00 C ATOM 191 C LEU A 16 -3.597 3.769 9.597 1.00 0.00 C ATOM 192 O LEU A 16 -3.857 3.632 10.792 1.00 0.00 O ATOM 193 CB LEU A 16 -3.763 1.545 8.463 1.00 0.00 C ATOM 194 CG LEU A 16 -4.061 0.765 7.183 1.00 0.00 C ATOM 195 CD1 LEU A 16 -3.042 -0.346 6.985 1.00 0.00 C ATOM 196 CD2 LEU A 16 -5.472 0.196 7.221 1.00 0.00 C ATOM 0 H LEU A 16 -3.564 3.200 6.603 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.390 2.903 8.819 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.681 1.608 8.583 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.145 0.974 9.310 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.990 1.450 6.338 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.271 -0.890 6.069 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.043 0.085 6.912 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.080 -1.030 7.833 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.667 -0.356 6.302 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.571 -0.474 8.075 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.190 1.010 7.314 1.00 0.00 H new ATOM 208 N CYS A 17 -2.674 4.614 9.150 1.00 0.00 N ATOM 209 CA CYS A 17 -1.895 5.447 10.059 1.00 0.00 C ATOM 210 C CYS A 17 -2.647 6.731 10.398 1.00 0.00 C ATOM 211 O CYS A 17 -2.041 7.737 10.768 1.00 0.00 O ATOM 212 CB CYS A 17 -0.539 5.786 9.437 1.00 0.00 C ATOM 213 SG CYS A 17 -0.649 6.609 7.816 1.00 0.00 S ATOM 0 H CYS A 17 -2.447 4.740 8.164 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.735 4.886 10.980 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.012 6.430 10.122 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.038 4.868 9.328 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.181 5.796 6.952 1.00 0.00 H new ATOM 218 N ARG A 18 -3.969 6.687 10.271 1.00 0.00 N ATOM 219 CA ARG A 18 -4.803 7.847 10.563 1.00 0.00 C ATOM 220 C ARG A 18 -4.249 9.099 9.890 1.00 0.00 C ATOM 221 O ARG A 18 -4.095 10.141 10.527 1.00 0.00 O ATOM 222 CB ARG A 18 -4.897 8.066 12.074 1.00 0.00 C ATOM 223 CG ARG A 18 -5.774 7.049 12.784 1.00 0.00 C ATOM 224 CD ARG A 18 -5.141 5.666 12.779 1.00 0.00 C ATOM 225 NE ARG A 18 -5.825 4.747 13.684 1.00 0.00 N ATOM 226 CZ ARG A 18 -6.896 4.039 13.341 1.00 0.00 C ATOM 227 NH1 ARG A 18 -7.401 4.145 12.120 1.00 0.00 N ATOM 228 NH2 ARG A 18 -7.463 3.224 14.221 1.00 0.00 N ATOM 0 H ARG A 18 -4.486 5.861 9.968 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.800 7.655 10.168 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.895 8.029 12.501 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.288 9.066 12.264 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.944 7.369 13.812 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.749 7.006 12.298 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.163 5.261 11.767 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.093 5.746 13.068 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.461 4.643 14.631 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.967 4.771 11.441 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.223 3.601 11.859 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.077 3.141 15.161 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.285 2.681 13.957 1.00 0.00 H new ATOM 242 N GLN A 19 -3.951 8.988 8.599 1.00 0.00 N ATOM 243 CA GLN A 19 -3.413 10.111 7.841 1.00 0.00 C ATOM 244 C GLN A 19 -4.278 10.408 6.621 1.00 0.00 C ATOM 245 O GLN A 19 -4.815 9.508 5.976 1.00 0.00 O ATOM 246 CB GLN A 19 -1.977 9.816 7.403 1.00 0.00 C ATOM 247 CG GLN A 19 -0.989 9.754 8.557 1.00 0.00 C ATOM 248 CD GLN A 19 -1.169 10.893 9.542 1.00 0.00 C ATOM 249 OE1 GLN A 19 -0.826 12.039 9.252 1.00 0.00 O ATOM 250 NE2 GLN A 19 -1.710 10.582 10.714 1.00 0.00 N ATOM 0 H GLN A 19 -4.073 8.133 8.057 1.00 0.00 H new ATOM 0 HA GLN A 19 -3.415 10.988 8.488 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.957 8.867 6.867 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -1.655 10.585 6.701 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -1.106 8.805 9.080 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.027 9.777 8.162 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -1.980 9.618 10.912 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -1.856 11.307 11.417 1.00 0.00 H new ATOM 259 N PRO A 20 -4.418 11.702 6.295 1.00 0.00 N ATOM 260 CA PRO A 20 -5.217 12.148 5.150 1.00 0.00 C ATOM 261 C PRO A 20 -4.576 11.781 3.817 1.00 0.00 C ATOM 262 O PRO A 20 -5.210 11.163 2.961 1.00 0.00 O ATOM 263 CB PRO A 20 -5.263 13.669 5.321 1.00 0.00 C ATOM 264 CG PRO A 20 -4.040 13.999 6.105 1.00 0.00 C ATOM 265 CD PRO A 20 -3.806 12.829 7.019 1.00 0.00 C ATOM 0 HA PRO A 20 -6.200 11.677 5.131 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.264 14.176 4.356 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.166 13.981 5.846 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -3.186 14.157 5.447 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -4.178 14.918 6.675 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.743 12.663 7.196 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -4.271 12.981 7.993 1.00 0.00 H new ATOM 273 N TYR A 21 -3.315 12.164 3.647 1.00 0.00 N ATOM 274 CA TYR A 21 -2.588 11.876 2.416 1.00 0.00 C ATOM 275 C TYR A 21 -1.142 12.352 2.514 1.00 0.00 C ATOM 276 O TYR A 21 -0.826 13.261 3.280 1.00 0.00 O ATOM 277 CB TYR A 21 -3.277 12.543 1.224 1.00 0.00 C ATOM 278 CG TYR A 21 -2.492 12.441 -0.064 1.00 0.00 C ATOM 279 CD1 TYR A 21 -1.533 13.391 -0.393 1.00 0.00 C ATOM 280 CD2 TYR A 21 -2.710 11.395 -0.952 1.00 0.00 C ATOM 281 CE1 TYR A 21 -0.814 13.302 -1.569 1.00 0.00 C ATOM 282 CE2 TYR A 21 -1.994 11.297 -2.130 1.00 0.00 C ATOM 283 CZ TYR A 21 -1.048 12.253 -2.434 1.00 0.00 C ATOM 284 OH TYR A 21 -0.334 12.160 -3.607 1.00 0.00 O ATOM 0 H TYR A 21 -2.775 12.674 4.346 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.587 10.796 2.268 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.257 12.087 1.080 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.446 13.595 1.455 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.347 14.213 0.282 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.452 10.646 -0.718 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.073 14.049 -1.810 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.174 10.476 -2.809 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.619 11.363 -4.101 1.00 0.00 H new ATOM 294 N ASN A 22 -0.267 11.729 1.730 1.00 0.00 N ATOM 295 CA ASN A 22 1.147 12.088 1.727 1.00 0.00 C ATOM 296 C ASN A 22 1.670 12.223 0.300 1.00 0.00 C ATOM 297 O ASN A 22 1.793 11.235 -0.423 1.00 0.00 O ATOM 298 CB ASN A 22 1.962 11.039 2.485 1.00 0.00 C ATOM 299 CG ASN A 22 1.597 10.974 3.955 1.00 0.00 C ATOM 300 OD1 ASN A 22 0.420 10.918 4.312 1.00 0.00 O ATOM 301 ND2 ASN A 22 2.608 10.982 4.817 1.00 0.00 N ATOM 0 H ASN A 22 -0.512 10.974 1.089 1.00 0.00 H new ATOM 0 HA ASN A 22 1.254 13.051 2.227 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.803 10.061 2.030 1.00 0.00 H new ATOM 0 HB3 ASN A 22 3.023 11.267 2.387 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.424 10.941 5.819 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.568 11.029 4.476 1.00 0.00 H new ATOM 308 N VAL A 23 1.979 13.453 -0.097 1.00 0.00 N ATOM 309 CA VAL A 23 2.492 13.718 -1.436 1.00 0.00 C ATOM 310 C VAL A 23 3.809 12.989 -1.674 1.00 0.00 C ATOM 311 O VAL A 23 3.903 12.122 -2.542 1.00 0.00 O ATOM 312 CB VAL A 23 2.702 15.226 -1.669 1.00 0.00 C ATOM 313 CG1 VAL A 23 3.296 15.476 -3.047 1.00 0.00 C ATOM 314 CG2 VAL A 23 1.390 15.978 -1.501 1.00 0.00 C ATOM 0 H VAL A 23 1.883 14.282 0.490 1.00 0.00 H new ATOM 0 HA VAL A 23 1.745 13.351 -2.140 1.00 0.00 H new ATOM 0 HB VAL A 23 3.406 15.597 -0.924 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.437 16.547 -3.194 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.258 14.969 -3.126 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.619 15.092 -3.810 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.556 17.042 -1.669 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.663 15.606 -2.222 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.010 15.825 -0.491 1.00 0.00 H new ATOM 324 N ASN A 24 4.826 13.348 -0.897 1.00 0.00 N ATOM 325 CA ASN A 24 6.140 12.728 -1.023 1.00 0.00 C ATOM 326 C ASN A 24 6.013 11.256 -1.403 1.00 0.00 C ATOM 327 O ASN A 24 6.708 10.773 -2.299 1.00 0.00 O ATOM 328 CB ASN A 24 6.918 12.862 0.288 1.00 0.00 C ATOM 329 CG ASN A 24 7.093 14.308 0.711 1.00 0.00 C ATOM 330 OD1 ASN A 24 8.138 14.914 0.475 1.00 0.00 O ATOM 331 ND2 ASN A 24 6.067 14.868 1.342 1.00 0.00 N ATOM 0 H ASN A 24 4.765 14.065 -0.174 1.00 0.00 H new ATOM 0 HA ASN A 24 6.683 13.244 -1.815 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.396 12.317 1.074 1.00 0.00 H new ATOM 0 HB3 ASN A 24 7.898 12.398 0.175 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.127 15.838 1.652 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.219 14.328 1.517 1.00 0.00 H new ATOM 338 N HIS A 25 5.122 10.548 -0.718 1.00 0.00 N ATOM 339 CA HIS A 25 4.902 9.131 -0.985 1.00 0.00 C ATOM 340 C HIS A 25 3.697 8.930 -1.898 1.00 0.00 C ATOM 341 O HIS A 25 2.894 9.843 -2.093 1.00 0.00 O ATOM 342 CB HIS A 25 4.697 8.369 0.325 1.00 0.00 C ATOM 343 CG HIS A 25 5.879 8.427 1.243 1.00 0.00 C ATOM 344 ND1 HIS A 25 5.795 8.850 2.553 1.00 0.00 N ATOM 345 CD2 HIS A 25 7.178 8.110 1.034 1.00 0.00 C ATOM 346 CE1 HIS A 25 6.992 8.792 3.109 1.00 0.00 C ATOM 347 NE2 HIS A 25 7.849 8.346 2.209 1.00 0.00 N ATOM 0 H HIS A 25 4.540 10.932 0.027 1.00 0.00 H new ATOM 0 HA HIS A 25 5.786 8.741 -1.489 1.00 0.00 H new ATOM 0 HB2 HIS A 25 3.827 8.776 0.840 1.00 0.00 H new ATOM 0 HB3 HIS A 25 4.474 7.326 0.098 1.00 0.00 H new ATOM 0 HD2 HIS A 25 7.607 7.740 0.114 1.00 0.00 H new ATOM 0 HE1 HIS A 25 7.229 9.063 4.127 1.00 0.00 H new ATOM 0 HE2 HIS A 25 8.847 8.200 2.362 1.00 0.00 H new ATOM 356 N PHE A 26 3.576 7.730 -2.456 1.00 0.00 N ATOM 357 CA PHE A 26 2.470 7.410 -3.350 1.00 0.00 C ATOM 358 C PHE A 26 1.341 6.717 -2.593 1.00 0.00 C ATOM 359 O PHE A 26 1.581 5.994 -1.626 1.00 0.00 O ATOM 360 CB PHE A 26 2.953 6.519 -4.496 1.00 0.00 C ATOM 361 CG PHE A 26 1.890 5.605 -5.034 1.00 0.00 C ATOM 362 CD1 PHE A 26 0.854 6.105 -5.806 1.00 0.00 C ATOM 363 CD2 PHE A 26 1.927 4.246 -4.768 1.00 0.00 C ATOM 364 CE1 PHE A 26 -0.126 5.266 -6.302 1.00 0.00 C ATOM 365 CE2 PHE A 26 0.950 3.402 -5.262 1.00 0.00 C ATOM 366 CZ PHE A 26 -0.078 3.912 -6.030 1.00 0.00 C ATOM 0 H PHE A 26 4.231 6.963 -2.305 1.00 0.00 H new ATOM 0 HA PHE A 26 2.088 8.344 -3.762 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.322 7.149 -5.305 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.795 5.920 -4.149 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.812 7.162 -6.023 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.728 3.841 -4.168 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.929 5.668 -6.902 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.991 2.344 -5.047 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.842 3.255 -6.417 1.00 0.00 H new ATOM 376 N MET A 27 0.110 6.943 -3.039 1.00 0.00 N ATOM 377 CA MET A 27 -1.056 6.340 -2.404 1.00 0.00 C ATOM 378 C MET A 27 -1.974 5.707 -3.444 1.00 0.00 C ATOM 379 O MET A 27 -2.180 6.262 -4.524 1.00 0.00 O ATOM 380 CB MET A 27 -1.825 7.389 -1.599 1.00 0.00 C ATOM 381 CG MET A 27 -1.259 7.622 -0.207 1.00 0.00 C ATOM 382 SD MET A 27 -2.299 8.702 0.794 1.00 0.00 S ATOM 383 CE MET A 27 -3.344 7.500 1.614 1.00 0.00 C ATOM 0 H MET A 27 -0.106 7.539 -3.838 1.00 0.00 H new ATOM 0 HA MET A 27 -0.707 5.559 -1.729 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.820 8.331 -2.147 1.00 0.00 H new ATOM 0 HB3 MET A 27 -2.866 7.077 -1.512 1.00 0.00 H new ATOM 0 HG2 MET A 27 -1.144 6.664 0.299 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.264 8.059 -0.292 1.00 0.00 H new ATOM 0 HE1 MET A 27 -4.175 8.012 2.100 1.00 0.00 H new ATOM 0 HE2 MET A 27 -3.732 6.794 0.880 1.00 0.00 H new ATOM 0 HE3 MET A 27 -2.762 6.962 2.362 1.00 0.00 H new ATOM 393 N ILE A 28 -2.523 4.543 -3.112 1.00 0.00 N ATOM 394 CA ILE A 28 -3.420 3.836 -4.018 1.00 0.00 C ATOM 395 C ILE A 28 -4.873 3.979 -3.575 1.00 0.00 C ATOM 396 O ILE A 28 -5.152 4.420 -2.461 1.00 0.00 O ATOM 397 CB ILE A 28 -3.067 2.340 -4.105 1.00 0.00 C ATOM 398 CG1 ILE A 28 -1.595 2.119 -3.749 1.00 0.00 C ATOM 399 CG2 ILE A 28 -3.366 1.806 -5.498 1.00 0.00 C ATOM 400 CD1 ILE A 28 -1.361 1.877 -2.274 1.00 0.00 C ATOM 0 H ILE A 28 -2.362 4.070 -2.223 1.00 0.00 H new ATOM 0 HA ILE A 28 -3.296 4.288 -5.002 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.681 1.795 -3.388 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -1.217 1.267 -4.313 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.019 2.990 -4.062 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -3.111 0.747 -5.544 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -4.426 1.934 -5.717 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -2.775 2.354 -6.232 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -0.296 1.728 -2.094 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -1.709 2.739 -1.704 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -1.909 0.989 -1.959 1.00 0.00 H new ATOM 412 N GLU A 29 -5.794 3.600 -4.456 1.00 0.00 N ATOM 413 CA GLU A 29 -7.218 3.685 -4.155 1.00 0.00 C ATOM 414 C GLU A 29 -7.870 2.307 -4.214 1.00 0.00 C ATOM 415 O GLU A 29 -7.843 1.639 -5.248 1.00 0.00 O ATOM 416 CB GLU A 29 -7.913 4.633 -5.134 1.00 0.00 C ATOM 417 CG GLU A 29 -9.394 4.823 -4.851 1.00 0.00 C ATOM 418 CD GLU A 29 -10.167 5.285 -6.070 1.00 0.00 C ATOM 419 OE1 GLU A 29 -9.576 5.993 -6.913 1.00 0.00 O ATOM 420 OE2 GLU A 29 -11.362 4.941 -6.182 1.00 0.00 O ATOM 0 H GLU A 29 -5.579 3.232 -5.383 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.327 4.076 -3.143 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.418 5.604 -5.100 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.792 4.249 -6.147 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.815 3.883 -4.493 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.516 5.552 -4.050 1.00 0.00 H new ATOM 427 N CYS A 30 -8.455 1.887 -3.098 1.00 0.00 N ATOM 428 CA CYS A 30 -9.114 0.588 -3.020 1.00 0.00 C ATOM 429 C CYS A 30 -10.380 0.569 -3.872 1.00 0.00 C ATOM 430 O CYS A 30 -11.242 1.437 -3.741 1.00 0.00 O ATOM 431 CB CYS A 30 -9.458 0.253 -1.568 1.00 0.00 C ATOM 432 SG CYS A 30 -10.321 -1.337 -1.356 1.00 0.00 S ATOM 0 H CYS A 30 -8.486 2.428 -2.234 1.00 0.00 H new ATOM 0 HA CYS A 30 -8.426 -0.164 -3.406 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -8.539 0.236 -0.983 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -10.081 1.049 -1.160 1.00 0.00 H new ATOM 0 HG CYS A 30 -11.138 -1.256 -0.348 1.00 0.00 H new ATOM 437 N GLY A 31 -10.484 -0.429 -4.745 1.00 0.00 N ATOM 438 CA GLY A 31 -11.647 -0.543 -5.605 1.00 0.00 C ATOM 439 C GLY A 31 -12.780 -1.309 -4.950 1.00 0.00 C ATOM 440 O GLY A 31 -13.627 -1.886 -5.633 1.00 0.00 O ATOM 0 H GLY A 31 -9.784 -1.160 -4.872 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.995 0.454 -5.874 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -11.363 -1.042 -6.531 1.00 0.00 H new ATOM 444 N LEU A 32 -12.796 -1.316 -3.621 1.00 0.00 N ATOM 445 CA LEU A 32 -13.832 -2.019 -2.873 1.00 0.00 C ATOM 446 C LEU A 32 -14.525 -1.080 -1.890 1.00 0.00 C ATOM 447 O LEU A 32 -15.753 -1.040 -1.813 1.00 0.00 O ATOM 448 CB LEU A 32 -13.230 -3.207 -2.122 1.00 0.00 C ATOM 449 CG LEU A 32 -12.537 -4.264 -2.983 1.00 0.00 C ATOM 450 CD1 LEU A 32 -11.896 -5.329 -2.108 1.00 0.00 C ATOM 451 CD2 LEU A 32 -13.526 -4.893 -3.954 1.00 0.00 C ATOM 0 H LEU A 32 -12.104 -0.843 -3.040 1.00 0.00 H new ATOM 0 HA LEU A 32 -14.574 -2.385 -3.583 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.509 -2.826 -1.399 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.024 -3.693 -1.555 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.751 -3.777 -3.560 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -11.408 -6.072 -2.738 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.157 -4.866 -1.454 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -12.663 -5.813 -1.503 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -13.016 -5.643 -4.559 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.334 -5.366 -3.395 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.938 -4.121 -4.604 1.00 0.00 H new ATOM 463 N CYS A 33 -13.729 -0.324 -1.141 1.00 0.00 N ATOM 464 CA CYS A 33 -14.264 0.617 -0.164 1.00 0.00 C ATOM 465 C CYS A 33 -13.969 2.056 -0.576 1.00 0.00 C ATOM 466 O CYS A 33 -14.435 3.001 0.060 1.00 0.00 O ATOM 467 CB CYS A 33 -13.672 0.339 1.219 1.00 0.00 C ATOM 468 SG CYS A 33 -11.860 0.515 1.301 1.00 0.00 S ATOM 0 H CYS A 33 -12.710 -0.345 -1.192 1.00 0.00 H new ATOM 0 HA CYS A 33 -15.345 0.484 -0.123 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -14.125 1.019 1.940 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -13.942 -0.673 1.522 1.00 0.00 H new ATOM 0 HG CYS A 33 -11.537 1.184 2.368 1.00 0.00 H new ATOM 473 N GLN A 34 -13.193 2.213 -1.644 1.00 0.00 N ATOM 474 CA GLN A 34 -12.836 3.537 -2.141 1.00 0.00 C ATOM 475 C GLN A 34 -12.025 4.306 -1.104 1.00 0.00 C ATOM 476 O GLN A 34 -12.298 5.475 -0.831 1.00 0.00 O ATOM 477 CB GLN A 34 -14.096 4.324 -2.507 1.00 0.00 C ATOM 478 CG GLN A 34 -14.663 3.963 -3.870 1.00 0.00 C ATOM 479 CD GLN A 34 -15.930 4.730 -4.197 1.00 0.00 C ATOM 480 OE1 GLN A 34 -15.877 5.843 -4.720 1.00 0.00 O ATOM 481 NE2 GLN A 34 -17.077 4.137 -3.889 1.00 0.00 N ATOM 0 H GLN A 34 -12.800 1.440 -2.181 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.224 3.410 -3.034 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -14.858 4.148 -1.747 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -13.867 5.390 -2.488 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -13.914 4.163 -4.636 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -14.872 2.894 -3.901 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -17.073 3.213 -3.456 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -17.962 4.605 -4.085 1.00 0.00 H new ATOM 490 N ASP A 35 -11.027 3.643 -0.529 1.00 0.00 N ATOM 491 CA ASP A 35 -10.176 4.266 0.478 1.00 0.00 C ATOM 492 C ASP A 35 -8.743 4.398 -0.029 1.00 0.00 C ATOM 493 O ASP A 35 -8.265 3.560 -0.793 1.00 0.00 O ATOM 494 CB ASP A 35 -10.198 3.449 1.771 1.00 0.00 C ATOM 495 CG ASP A 35 -11.477 3.652 2.561 1.00 0.00 C ATOM 496 OD1 ASP A 35 -12.071 4.745 2.459 1.00 0.00 O ATOM 497 OD2 ASP A 35 -11.883 2.716 3.280 1.00 0.00 O ATOM 0 H ASP A 35 -10.788 2.675 -0.743 1.00 0.00 H new ATOM 0 HA ASP A 35 -10.565 5.264 0.681 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.086 2.392 1.531 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -9.344 3.728 2.389 1.00 0.00 H new ATOM 502 N TRP A 36 -8.065 5.456 0.400 1.00 0.00 N ATOM 503 CA TRP A 36 -6.687 5.699 -0.012 1.00 0.00 C ATOM 504 C TRP A 36 -5.708 5.228 1.058 1.00 0.00 C ATOM 505 O TRP A 36 -5.971 5.357 2.254 1.00 0.00 O ATOM 506 CB TRP A 36 -6.473 7.186 -0.297 1.00 0.00 C ATOM 507 CG TRP A 36 -7.148 7.654 -1.551 1.00 0.00 C ATOM 508 CD1 TRP A 36 -8.459 8.007 -1.693 1.00 0.00 C ATOM 509 CD2 TRP A 36 -6.544 7.818 -2.839 1.00 0.00 C ATOM 510 NE1 TRP A 36 -8.708 8.380 -2.992 1.00 0.00 N ATOM 511 CE2 TRP A 36 -7.549 8.274 -3.715 1.00 0.00 C ATOM 512 CE3 TRP A 36 -5.253 7.626 -3.337 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -7.301 8.538 -5.059 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -5.008 7.888 -4.672 1.00 0.00 C ATOM 515 CH2 TRP A 36 -6.028 8.341 -5.520 1.00 0.00 C ATOM 0 H TRP A 36 -8.446 6.159 1.033 1.00 0.00 H new ATOM 0 HA TRP A 36 -6.501 5.131 -0.924 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -6.846 7.767 0.546 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.404 7.384 -0.373 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -9.193 7.995 -0.901 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -9.609 8.686 -3.358 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -4.460 7.279 -2.691 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -8.086 8.886 -5.715 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -4.014 7.741 -5.068 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -5.805 8.538 -6.558 1.00 0.00 H new ATOM 526 N PHE A 37 -4.578 4.681 0.621 1.00 0.00 N ATOM 527 CA PHE A 37 -3.560 4.190 1.542 1.00 0.00 C ATOM 528 C PHE A 37 -2.160 4.423 0.980 1.00 0.00 C ATOM 529 O PHE A 37 -1.990 4.646 -0.219 1.00 0.00 O ATOM 530 CB PHE A 37 -3.769 2.700 1.819 1.00 0.00 C ATOM 531 CG PHE A 37 -5.126 2.379 2.379 1.00 0.00 C ATOM 532 CD1 PHE A 37 -6.195 2.125 1.536 1.00 0.00 C ATOM 533 CD2 PHE A 37 -5.331 2.332 3.748 1.00 0.00 C ATOM 534 CE1 PHE A 37 -7.445 1.830 2.047 1.00 0.00 C ATOM 535 CE2 PHE A 37 -6.579 2.037 4.266 1.00 0.00 C ATOM 536 CZ PHE A 37 -7.637 1.786 3.414 1.00 0.00 C ATOM 0 H PHE A 37 -4.345 4.567 -0.365 1.00 0.00 H new ATOM 0 HA PHE A 37 -3.654 4.743 2.477 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.626 2.143 0.893 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.006 2.358 2.518 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.050 2.158 0.466 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.507 2.528 4.418 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -8.270 1.634 1.378 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -6.726 2.003 5.335 1.00 0.00 H new ATOM 0 HZ PHE A 37 -8.613 1.556 3.816 1.00 0.00 H new ATOM 546 N HIS A 38 -1.161 4.369 1.855 1.00 0.00 N ATOM 547 CA HIS A 38 0.224 4.574 1.447 1.00 0.00 C ATOM 548 C HIS A 38 0.843 3.270 0.952 1.00 0.00 C ATOM 549 O HIS A 38 0.795 2.249 1.637 1.00 0.00 O ATOM 550 CB HIS A 38 1.044 5.130 2.612 1.00 0.00 C ATOM 551 CG HIS A 38 0.669 6.530 2.993 1.00 0.00 C ATOM 552 ND1 HIS A 38 0.198 6.868 4.244 1.00 0.00 N ATOM 553 CD2 HIS A 38 0.700 7.680 2.280 1.00 0.00 C ATOM 554 CE1 HIS A 38 -0.047 8.166 4.284 1.00 0.00 C ATOM 555 NE2 HIS A 38 0.250 8.682 3.105 1.00 0.00 N ATOM 0 H HIS A 38 -1.285 4.185 2.851 1.00 0.00 H new ATOM 0 HA HIS A 38 0.233 5.294 0.629 1.00 0.00 H new ATOM 0 HB2 HIS A 38 0.917 4.480 3.478 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.101 5.105 2.347 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.019 7.789 1.254 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -0.426 8.712 5.136 1.00 0.00 H new ATOM 0 HE2 HIS A 38 0.160 9.665 2.849 1.00 0.00 H new ATOM 563 N GLY A 39 1.422 3.313 -0.244 1.00 0.00 N ATOM 564 CA GLY A 39 2.041 2.129 -0.811 1.00 0.00 C ATOM 565 C GLY A 39 2.973 1.438 0.164 1.00 0.00 C ATOM 566 O GLY A 39 3.197 0.231 0.071 1.00 0.00 O ATOM 0 H GLY A 39 1.473 4.146 -0.830 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.264 1.431 -1.123 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.598 2.407 -1.706 1.00 0.00 H new ATOM 570 N SER A 40 3.520 2.205 1.103 1.00 0.00 N ATOM 571 CA SER A 40 4.438 1.660 2.096 1.00 0.00 C ATOM 572 C SER A 40 3.672 1.057 3.270 1.00 0.00 C ATOM 573 O SER A 40 4.079 0.041 3.835 1.00 0.00 O ATOM 574 CB SER A 40 5.385 2.751 2.598 1.00 0.00 C ATOM 575 OG SER A 40 6.402 3.020 1.648 1.00 0.00 O ATOM 0 H SER A 40 3.343 3.205 1.196 1.00 0.00 H new ATOM 0 HA SER A 40 5.022 0.871 1.621 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.821 3.662 2.800 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.836 2.440 3.540 1.00 0.00 H new ATOM 0 HG SER A 40 6.993 3.722 1.992 1.00 0.00 H new ATOM 581 N CYS A 41 2.561 1.689 3.631 1.00 0.00 N ATOM 582 CA CYS A 41 1.737 1.217 4.737 1.00 0.00 C ATOM 583 C CYS A 41 0.989 -0.056 4.353 1.00 0.00 C ATOM 584 O CYS A 41 0.663 -0.880 5.208 1.00 0.00 O ATOM 585 CB CYS A 41 0.741 2.300 5.157 1.00 0.00 C ATOM 586 SG CYS A 41 1.462 3.611 6.197 1.00 0.00 S ATOM 0 H CYS A 41 2.210 2.530 3.173 1.00 0.00 H new ATOM 0 HA CYS A 41 2.394 0.992 5.577 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.315 2.754 4.262 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -0.081 1.832 5.699 1.00 0.00 H new ATOM 0 HG CYS A 41 0.541 4.474 6.508 1.00 0.00 H new ATOM 591 N VAL A 42 0.720 -0.211 3.061 1.00 0.00 N ATOM 592 CA VAL A 42 0.011 -1.384 2.562 1.00 0.00 C ATOM 593 C VAL A 42 0.980 -2.399 1.965 1.00 0.00 C ATOM 594 O VAL A 42 0.806 -3.606 2.122 1.00 0.00 O ATOM 595 CB VAL A 42 -1.032 -0.999 1.497 1.00 0.00 C ATOM 596 CG1 VAL A 42 -2.041 -0.014 2.069 1.00 0.00 C ATOM 597 CG2 VAL A 42 -0.349 -0.421 0.267 1.00 0.00 C ATOM 0 H VAL A 42 0.982 0.461 2.340 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.500 -1.831 3.415 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.569 -1.899 1.197 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.770 0.247 1.302 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.553 -0.469 2.917 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.523 0.887 2.399 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.101 -0.154 -0.475 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.215 0.469 0.548 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.330 -1.162 -0.154 1.00 0.00 H new ATOM 607 N GLY A 43 2.004 -1.899 1.279 1.00 0.00 N ATOM 608 CA GLY A 43 2.986 -2.775 0.669 1.00 0.00 C ATOM 609 C GLY A 43 2.855 -2.832 -0.840 1.00 0.00 C ATOM 610 O GLY A 43 3.127 -3.864 -1.455 1.00 0.00 O ATOM 0 H GLY A 43 2.170 -0.903 1.135 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.987 -2.432 0.931 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.876 -3.779 1.078 1.00 0.00 H new ATOM 614 N ILE A 44 2.435 -1.722 -1.438 1.00 0.00 N ATOM 615 CA ILE A 44 2.267 -1.651 -2.884 1.00 0.00 C ATOM 616 C ILE A 44 3.176 -0.588 -3.492 1.00 0.00 C ATOM 617 O ILE A 44 3.084 0.590 -3.148 1.00 0.00 O ATOM 618 CB ILE A 44 0.807 -1.342 -3.267 1.00 0.00 C ATOM 619 CG1 ILE A 44 -0.101 -2.514 -2.891 1.00 0.00 C ATOM 620 CG2 ILE A 44 0.703 -1.039 -4.755 1.00 0.00 C ATOM 621 CD1 ILE A 44 -1.575 -2.205 -3.029 1.00 0.00 C ATOM 0 H ILE A 44 2.205 -0.860 -0.944 1.00 0.00 H new ATOM 0 HA ILE A 44 2.539 -2.629 -3.281 1.00 0.00 H new ATOM 0 HB ILE A 44 0.480 -0.462 -2.713 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.143 -3.369 -3.521 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.106 -2.807 -1.862 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.334 -0.823 -5.011 1.00 0.00 H new ATOM 0 HG22 ILE A 44 1.323 -0.176 -4.995 1.00 0.00 H new ATOM 0 HG23 ILE A 44 1.045 -1.902 -5.327 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -2.158 -3.081 -2.746 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.834 -1.370 -2.378 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -1.796 -1.941 -4.063 1.00 0.00 H new ATOM 633 N GLU A 45 4.052 -1.013 -4.397 1.00 0.00 N ATOM 634 CA GLU A 45 4.977 -0.097 -5.052 1.00 0.00 C ATOM 635 C GLU A 45 4.278 0.679 -6.165 1.00 0.00 C ATOM 636 O GLU A 45 3.508 0.113 -6.940 1.00 0.00 O ATOM 637 CB GLU A 45 6.171 -0.864 -5.624 1.00 0.00 C ATOM 638 CG GLU A 45 7.054 -1.496 -4.561 1.00 0.00 C ATOM 639 CD GLU A 45 6.639 -2.915 -4.226 1.00 0.00 C ATOM 640 OE1 GLU A 45 5.450 -3.246 -4.419 1.00 0.00 O ATOM 641 OE2 GLU A 45 7.502 -3.695 -3.770 1.00 0.00 O ATOM 0 H GLU A 45 4.140 -1.985 -4.693 1.00 0.00 H new ATOM 0 HA GLU A 45 5.334 0.613 -4.306 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.805 -1.644 -6.291 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.773 -0.185 -6.228 1.00 0.00 H new ATOM 0 HG2 GLU A 45 8.088 -1.496 -4.906 1.00 0.00 H new ATOM 0 HG3 GLU A 45 7.019 -0.888 -3.657 1.00 0.00 H new ATOM 648 N GLU A 46 4.553 1.978 -6.236 1.00 0.00 N ATOM 649 CA GLU A 46 3.949 2.832 -7.252 1.00 0.00 C ATOM 650 C GLU A 46 4.223 2.289 -8.652 1.00 0.00 C ATOM 651 O GLU A 46 3.354 2.322 -9.522 1.00 0.00 O ATOM 652 CB GLU A 46 4.483 4.260 -7.133 1.00 0.00 C ATOM 653 CG GLU A 46 3.945 5.202 -8.197 1.00 0.00 C ATOM 654 CD GLU A 46 4.093 6.662 -7.814 1.00 0.00 C ATOM 655 OE1 GLU A 46 5.028 6.983 -7.051 1.00 0.00 O ATOM 656 OE2 GLU A 46 3.274 7.482 -8.277 1.00 0.00 O ATOM 0 H GLU A 46 5.190 2.461 -5.602 1.00 0.00 H new ATOM 0 HA GLU A 46 2.871 2.841 -7.089 1.00 0.00 H new ATOM 0 HB2 GLU A 46 4.228 4.653 -6.149 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.571 4.238 -7.195 1.00 0.00 H new ATOM 0 HG2 GLU A 46 4.470 5.022 -9.135 1.00 0.00 H new ATOM 0 HG3 GLU A 46 2.892 4.982 -8.373 1.00 0.00 H new ATOM 663 N GLU A 47 5.438 1.790 -8.859 1.00 0.00 N ATOM 664 CA GLU A 47 5.827 1.242 -10.152 1.00 0.00 C ATOM 665 C GLU A 47 4.968 0.033 -10.512 1.00 0.00 C ATOM 666 O GLU A 47 4.804 -0.298 -11.685 1.00 0.00 O ATOM 667 CB GLU A 47 7.305 0.845 -10.139 1.00 0.00 C ATOM 668 CG GLU A 47 7.646 -0.199 -9.089 1.00 0.00 C ATOM 669 CD GLU A 47 9.114 -0.186 -8.709 1.00 0.00 C ATOM 670 OE1 GLU A 47 9.962 -0.340 -9.612 1.00 0.00 O ATOM 671 OE2 GLU A 47 9.413 -0.023 -7.507 1.00 0.00 O ATOM 0 H GLU A 47 6.169 1.754 -8.148 1.00 0.00 H new ATOM 0 HA GLU A 47 5.672 2.014 -10.906 1.00 0.00 H new ATOM 0 HB2 GLU A 47 7.578 0.462 -11.122 1.00 0.00 H new ATOM 0 HB3 GLU A 47 7.910 1.735 -9.964 1.00 0.00 H new ATOM 0 HG2 GLU A 47 7.042 -0.024 -8.198 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.380 -1.187 -9.465 1.00 0.00 H new ATOM 678 N ASN A 48 4.423 -0.623 -9.492 1.00 0.00 N ATOM 679 CA ASN A 48 3.581 -1.795 -9.699 1.00 0.00 C ATOM 680 C ASN A 48 2.108 -1.404 -9.762 1.00 0.00 C ATOM 681 O ASN A 48 1.312 -2.049 -10.444 1.00 0.00 O ATOM 682 CB ASN A 48 3.803 -2.813 -8.578 1.00 0.00 C ATOM 683 CG ASN A 48 5.153 -3.496 -8.676 1.00 0.00 C ATOM 684 OD1 ASN A 48 5.724 -3.615 -9.760 1.00 0.00 O ATOM 685 ND2 ASN A 48 5.671 -3.948 -7.540 1.00 0.00 N ATOM 0 H ASN A 48 4.550 -0.362 -8.514 1.00 0.00 H new ATOM 0 HA ASN A 48 3.859 -2.247 -10.651 1.00 0.00 H new ATOM 0 HB2 ASN A 48 3.722 -2.311 -7.614 1.00 0.00 H new ATOM 0 HB3 ASN A 48 3.015 -3.565 -8.613 1.00 0.00 H new ATOM 0 HD21 ASN A 48 6.577 -4.416 -7.543 1.00 0.00 H new ATOM 0 HD22 ASN A 48 5.162 -3.827 -6.664 1.00 0.00 H new ATOM 692 N ALA A 49 1.753 -0.342 -9.047 1.00 0.00 N ATOM 693 CA ALA A 49 0.377 0.138 -9.023 1.00 0.00 C ATOM 694 C ALA A 49 -0.165 0.322 -10.437 1.00 0.00 C ATOM 695 O ALA A 49 -1.276 -0.108 -10.748 1.00 0.00 O ATOM 696 CB ALA A 49 0.286 1.443 -8.247 1.00 0.00 C ATOM 0 H ALA A 49 2.400 0.203 -8.476 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.234 -0.613 -8.522 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.747 1.789 -8.238 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.624 1.282 -7.223 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.916 2.194 -8.723 1.00 0.00 H new ATOM 702 N VAL A 50 0.627 0.965 -11.290 1.00 0.00 N ATOM 703 CA VAL A 50 0.227 1.206 -12.671 1.00 0.00 C ATOM 704 C VAL A 50 -0.313 -0.065 -13.317 1.00 0.00 C ATOM 705 O VAL A 50 -1.039 -0.010 -14.309 1.00 0.00 O ATOM 706 CB VAL A 50 1.403 1.736 -13.512 1.00 0.00 C ATOM 707 CG1 VAL A 50 2.487 0.677 -13.642 1.00 0.00 C ATOM 708 CG2 VAL A 50 0.918 2.187 -14.881 1.00 0.00 C ATOM 0 H VAL A 50 1.549 1.328 -11.048 1.00 0.00 H new ATOM 0 HA VAL A 50 -0.560 1.960 -12.645 1.00 0.00 H new ATOM 0 HB VAL A 50 1.832 2.599 -13.002 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.310 1.070 -14.240 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.854 0.408 -12.651 1.00 0.00 H new ATOM 0 HG13 VAL A 50 2.075 -0.207 -14.128 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.762 2.559 -15.462 1.00 0.00 H new ATOM 0 HG22 VAL A 50 0.462 1.345 -15.401 1.00 0.00 H new ATOM 0 HG23 VAL A 50 0.181 2.982 -14.762 1.00 0.00 H new ATOM 718 N ASP A 51 0.047 -1.210 -12.747 1.00 0.00 N ATOM 719 CA ASP A 51 -0.402 -2.497 -13.266 1.00 0.00 C ATOM 720 C ASP A 51 -1.621 -2.997 -12.498 1.00 0.00 C ATOM 721 O ASP A 51 -2.406 -3.795 -13.012 1.00 0.00 O ATOM 722 CB ASP A 51 0.726 -3.526 -13.182 1.00 0.00 C ATOM 723 CG ASP A 51 1.809 -3.284 -14.216 1.00 0.00 C ATOM 724 OD1 ASP A 51 1.465 -3.099 -15.402 1.00 0.00 O ATOM 725 OD2 ASP A 51 3.000 -3.281 -13.839 1.00 0.00 O ATOM 0 H ASP A 51 0.648 -1.273 -11.926 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.683 -2.362 -14.310 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.166 -3.497 -12.185 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.313 -4.525 -13.320 1.00 0.00 H new ATOM 730 N ILE A 52 -1.773 -2.524 -11.265 1.00 0.00 N ATOM 731 CA ILE A 52 -2.897 -2.923 -10.427 1.00 0.00 C ATOM 732 C ILE A 52 -4.191 -2.266 -10.894 1.00 0.00 C ATOM 733 O ILE A 52 -4.454 -1.103 -10.588 1.00 0.00 O ATOM 734 CB ILE A 52 -2.654 -2.561 -8.950 1.00 0.00 C ATOM 735 CG1 ILE A 52 -1.407 -3.276 -8.426 1.00 0.00 C ATOM 736 CG2 ILE A 52 -3.870 -2.921 -8.110 1.00 0.00 C ATOM 737 CD1 ILE A 52 -0.955 -2.786 -7.068 1.00 0.00 C ATOM 0 H ILE A 52 -1.132 -1.864 -10.825 1.00 0.00 H new ATOM 0 HA ILE A 52 -2.989 -4.005 -10.517 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.491 -1.486 -8.876 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.609 -4.346 -8.369 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.595 -3.143 -9.140 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -3.683 -2.659 -7.069 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -4.738 -2.371 -8.472 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.061 -3.991 -8.186 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.067 -3.337 -6.760 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.721 -1.723 -7.124 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -1.751 -2.945 -6.340 1.00 0.00 H new ATOM 749 N ASP A 53 -4.997 -3.019 -11.635 1.00 0.00 N ATOM 750 CA ASP A 53 -6.266 -2.511 -12.142 1.00 0.00 C ATOM 751 C ASP A 53 -7.200 -2.140 -10.994 1.00 0.00 C ATOM 752 O ASP A 53 -7.824 -1.078 -11.008 1.00 0.00 O ATOM 753 CB ASP A 53 -6.933 -3.552 -13.042 1.00 0.00 C ATOM 754 CG ASP A 53 -7.799 -2.920 -14.114 1.00 0.00 C ATOM 755 OD1 ASP A 53 -8.260 -1.778 -13.909 1.00 0.00 O ATOM 756 OD2 ASP A 53 -8.014 -3.568 -15.160 1.00 0.00 O ATOM 0 H ASP A 53 -4.794 -3.983 -11.898 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.063 -1.613 -12.726 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -6.165 -4.165 -13.514 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.543 -4.218 -12.432 1.00 0.00 H new ATOM 761 N ILE A 54 -7.291 -3.020 -10.003 1.00 0.00 N ATOM 762 CA ILE A 54 -8.148 -2.784 -8.848 1.00 0.00 C ATOM 763 C ILE A 54 -7.425 -3.122 -7.549 1.00 0.00 C ATOM 764 O ILE A 54 -7.397 -4.277 -7.124 1.00 0.00 O ATOM 765 CB ILE A 54 -9.445 -3.611 -8.931 1.00 0.00 C ATOM 766 CG1 ILE A 54 -10.155 -3.355 -10.262 1.00 0.00 C ATOM 767 CG2 ILE A 54 -10.361 -3.279 -7.763 1.00 0.00 C ATOM 768 CD1 ILE A 54 -11.501 -4.035 -10.369 1.00 0.00 C ATOM 0 H ILE A 54 -6.782 -3.903 -9.977 1.00 0.00 H new ATOM 0 HA ILE A 54 -8.402 -1.724 -8.855 1.00 0.00 H new ATOM 0 HB ILE A 54 -9.188 -4.669 -8.876 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -10.288 -2.281 -10.393 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -9.518 -3.699 -11.077 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -11.273 -3.871 -7.836 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -9.853 -3.508 -6.826 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -10.614 -2.219 -7.789 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -11.946 -3.810 -11.338 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -11.373 -5.113 -10.270 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -12.155 -3.673 -9.576 1.00 0.00 H new ATOM 780 N TYR A 55 -6.843 -2.106 -6.921 1.00 0.00 N ATOM 781 CA TYR A 55 -6.119 -2.295 -5.670 1.00 0.00 C ATOM 782 C TYR A 55 -7.071 -2.683 -4.543 1.00 0.00 C ATOM 783 O TYR A 55 -8.137 -2.088 -4.382 1.00 0.00 O ATOM 784 CB TYR A 55 -5.362 -1.020 -5.296 1.00 0.00 C ATOM 785 CG TYR A 55 -5.145 -0.858 -3.809 1.00 0.00 C ATOM 786 CD1 TYR A 55 -4.599 -1.886 -3.050 1.00 0.00 C ATOM 787 CD2 TYR A 55 -5.484 0.324 -3.162 1.00 0.00 C ATOM 788 CE1 TYR A 55 -4.400 -1.743 -1.691 1.00 0.00 C ATOM 789 CE2 TYR A 55 -5.287 0.477 -1.803 1.00 0.00 C ATOM 790 CZ TYR A 55 -4.745 -0.559 -1.072 1.00 0.00 C ATOM 791 OH TYR A 55 -4.546 -0.412 0.282 1.00 0.00 O ATOM 0 H TYR A 55 -6.859 -1.143 -7.258 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.404 -3.105 -5.813 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -4.394 -1.022 -5.798 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -5.913 -0.157 -5.670 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -4.325 -2.813 -3.531 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.909 1.137 -3.731 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.977 -2.553 -1.116 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -5.556 1.403 -1.316 1.00 0.00 H new ATOM 0 HH TYR A 55 -5.058 0.358 0.606 1.00 0.00 H new ATOM 801 N HIS A 56 -6.679 -3.686 -3.763 1.00 0.00 N ATOM 802 CA HIS A 56 -7.496 -4.154 -2.650 1.00 0.00 C ATOM 803 C HIS A 56 -6.800 -3.891 -1.317 1.00 0.00 C ATOM 804 O HIS A 56 -5.773 -4.498 -1.011 1.00 0.00 O ATOM 805 CB HIS A 56 -7.791 -5.647 -2.798 1.00 0.00 C ATOM 806 CG HIS A 56 -8.839 -5.951 -3.824 1.00 0.00 C ATOM 807 ND1 HIS A 56 -9.357 -7.214 -4.020 1.00 0.00 N ATOM 808 CD2 HIS A 56 -9.467 -5.147 -4.713 1.00 0.00 C ATOM 809 CE1 HIS A 56 -10.257 -7.174 -4.986 1.00 0.00 C ATOM 810 NE2 HIS A 56 -10.343 -5.931 -5.423 1.00 0.00 N ATOM 0 H HIS A 56 -5.800 -4.190 -3.882 1.00 0.00 H new ATOM 0 HA HIS A 56 -8.436 -3.602 -2.665 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.871 -6.166 -3.066 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -8.112 -6.043 -1.834 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -9.087 -8.049 -3.500 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -9.309 -4.086 -4.840 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -10.826 -8.015 -5.355 1.00 0.00 H new ATOM 819 N CYS A 57 -7.365 -2.983 -0.529 1.00 0.00 N ATOM 820 CA CYS A 57 -6.800 -2.638 0.769 1.00 0.00 C ATOM 821 C CYS A 57 -6.642 -3.880 1.641 1.00 0.00 C ATOM 822 O CYS A 57 -7.317 -4.892 1.451 1.00 0.00 O ATOM 823 CB CYS A 57 -7.686 -1.612 1.479 1.00 0.00 C ATOM 824 SG CYS A 57 -9.188 -2.319 2.228 1.00 0.00 S ATOM 0 H CYS A 57 -8.215 -2.472 -0.767 1.00 0.00 H new ATOM 0 HA CYS A 57 -5.814 -2.204 0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -7.102 -1.120 2.257 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -7.977 -0.842 0.764 1.00 0.00 H new ATOM 0 HG CYS A 57 -9.927 -2.851 1.300 1.00 0.00 H new ATOM 829 N PRO A 58 -5.731 -3.803 2.622 1.00 0.00 N ATOM 830 CA PRO A 58 -5.464 -4.911 3.544 1.00 0.00 C ATOM 831 C PRO A 58 -6.621 -5.157 4.506 1.00 0.00 C ATOM 832 O PRO A 58 -6.502 -5.940 5.448 1.00 0.00 O ATOM 833 CB PRO A 58 -4.223 -4.445 4.309 1.00 0.00 C ATOM 834 CG PRO A 58 -4.269 -2.958 4.236 1.00 0.00 C ATOM 835 CD PRO A 58 -4.891 -2.628 2.907 1.00 0.00 C ATOM 0 HA PRO A 58 -5.327 -5.855 3.017 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -4.242 -4.791 5.342 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -3.310 -4.835 3.858 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -4.857 -2.545 5.056 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -3.269 -2.532 4.315 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -5.482 -1.714 2.956 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -4.135 -2.478 2.136 1.00 0.00 H new ATOM 843 N ASP A 59 -7.741 -4.484 4.261 1.00 0.00 N ATOM 844 CA ASP A 59 -8.921 -4.631 5.105 1.00 0.00 C ATOM 845 C ASP A 59 -10.031 -5.369 4.363 1.00 0.00 C ATOM 846 O ASP A 59 -10.892 -5.998 4.979 1.00 0.00 O ATOM 847 CB ASP A 59 -9.420 -3.260 5.563 1.00 0.00 C ATOM 848 CG ASP A 59 -10.082 -3.310 6.926 1.00 0.00 C ATOM 849 OD1 ASP A 59 -10.584 -4.390 7.303 1.00 0.00 O ATOM 850 OD2 ASP A 59 -10.097 -2.270 7.616 1.00 0.00 O ATOM 0 H ASP A 59 -7.856 -3.832 3.485 1.00 0.00 H new ATOM 0 HA ASP A 59 -8.641 -5.218 5.980 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -8.582 -2.564 5.595 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -10.129 -2.872 4.832 1.00 0.00 H new ATOM 855 N CYS A 60 -10.006 -5.287 3.037 1.00 0.00 N ATOM 856 CA CYS A 60 -11.010 -5.945 2.210 1.00 0.00 C ATOM 857 C CYS A 60 -10.487 -7.274 1.674 1.00 0.00 C ATOM 858 O CYS A 60 -11.252 -8.216 1.470 1.00 0.00 O ATOM 859 CB CYS A 60 -11.417 -5.038 1.047 1.00 0.00 C ATOM 860 SG CYS A 60 -12.113 -3.435 1.563 1.00 0.00 S ATOM 0 H CYS A 60 -9.300 -4.771 2.512 1.00 0.00 H new ATOM 0 HA CYS A 60 -11.884 -6.142 2.831 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -10.545 -4.858 0.418 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -12.151 -5.560 0.433 1.00 0.00 H new ATOM 0 HG CYS A 60 -11.210 -2.757 2.207 1.00 0.00 H new ATOM 865 N GLU A 61 -9.178 -7.341 1.448 1.00 0.00 N ATOM 866 CA GLU A 61 -8.554 -8.555 0.935 1.00 0.00 C ATOM 867 C GLU A 61 -8.880 -9.752 1.823 1.00 0.00 C ATOM 868 O GLU A 61 -8.823 -10.899 1.382 1.00 0.00 O ATOM 869 CB GLU A 61 -7.037 -8.374 0.841 1.00 0.00 C ATOM 870 CG GLU A 61 -6.279 -9.678 0.663 1.00 0.00 C ATOM 871 CD GLU A 61 -4.794 -9.531 0.934 1.00 0.00 C ATOM 872 OE1 GLU A 61 -4.429 -9.236 2.091 1.00 0.00 O ATOM 873 OE2 GLU A 61 -3.997 -9.712 -0.010 1.00 0.00 O ATOM 0 H GLU A 61 -8.531 -6.570 1.612 1.00 0.00 H new ATOM 0 HA GLU A 61 -8.953 -8.745 -0.061 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -6.809 -7.714 0.004 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.682 -7.877 1.744 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -6.694 -10.430 1.334 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -6.425 -10.043 -0.354 1.00 0.00 H new ATOM 880 N ALA A 62 -9.221 -9.475 3.077 1.00 0.00 N ATOM 881 CA ALA A 62 -9.558 -10.528 4.027 1.00 0.00 C ATOM 882 C ALA A 62 -10.944 -11.099 3.746 1.00 0.00 C ATOM 883 O ALA A 62 -11.400 -12.016 4.430 1.00 0.00 O ATOM 884 CB ALA A 62 -9.483 -9.998 5.451 1.00 0.00 C ATOM 0 H ALA A 62 -9.271 -8.530 3.459 1.00 0.00 H new ATOM 0 HA ALA A 62 -8.832 -11.333 3.911 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -9.737 -10.795 6.150 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.472 -9.645 5.655 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -10.186 -9.174 5.570 1.00 0.00 H new ATOM 890 N VAL A 63 -11.611 -10.550 2.736 1.00 0.00 N ATOM 891 CA VAL A 63 -12.946 -11.004 2.364 1.00 0.00 C ATOM 892 C VAL A 63 -13.070 -11.166 0.853 1.00 0.00 C ATOM 893 O VAL A 63 -13.607 -12.161 0.366 1.00 0.00 O ATOM 894 CB VAL A 63 -14.029 -10.026 2.856 1.00 0.00 C ATOM 895 CG1 VAL A 63 -15.417 -10.600 2.611 1.00 0.00 C ATOM 896 CG2 VAL A 63 -13.828 -9.705 4.329 1.00 0.00 C ATOM 0 H VAL A 63 -11.249 -9.790 2.160 1.00 0.00 H new ATOM 0 HA VAL A 63 -13.097 -11.971 2.843 1.00 0.00 H new ATOM 0 HB VAL A 63 -13.940 -9.098 2.291 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -16.170 -9.896 2.965 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -15.556 -10.774 1.544 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -15.521 -11.542 3.149 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -14.602 -9.013 4.659 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -13.889 -10.623 4.913 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -12.848 -9.249 4.472 1.00 0.00 H new ATOM 906 N PHE A 64 -12.569 -10.181 0.115 1.00 0.00 N ATOM 907 CA PHE A 64 -12.624 -10.213 -1.342 1.00 0.00 C ATOM 908 C PHE A 64 -11.459 -11.015 -1.913 1.00 0.00 C ATOM 909 O PHE A 64 -11.647 -11.884 -2.763 1.00 0.00 O ATOM 910 CB PHE A 64 -12.604 -8.790 -1.906 1.00 0.00 C ATOM 911 CG PHE A 64 -13.927 -8.086 -1.805 1.00 0.00 C ATOM 912 CD1 PHE A 64 -14.341 -7.529 -0.606 1.00 0.00 C ATOM 913 CD2 PHE A 64 -14.757 -7.982 -2.910 1.00 0.00 C ATOM 914 CE1 PHE A 64 -15.557 -6.881 -0.510 1.00 0.00 C ATOM 915 CE2 PHE A 64 -15.974 -7.335 -2.820 1.00 0.00 C ATOM 916 CZ PHE A 64 -16.376 -6.784 -1.618 1.00 0.00 C ATOM 0 H PHE A 64 -12.120 -9.351 0.502 1.00 0.00 H new ATOM 0 HA PHE A 64 -13.555 -10.699 -1.635 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -11.850 -8.208 -1.375 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -12.300 -8.827 -2.952 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.705 -7.602 0.264 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -14.449 -8.412 -3.852 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -15.867 -6.451 0.431 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -16.611 -7.260 -3.689 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.328 -6.279 -1.545 1.00 0.00 H new ATOM 926 N GLY A 65 -10.253 -10.716 -1.438 1.00 0.00 N ATOM 927 CA GLY A 65 -9.074 -11.417 -1.912 1.00 0.00 C ATOM 928 C GLY A 65 -7.963 -10.471 -2.320 1.00 0.00 C ATOM 929 O GLY A 65 -7.889 -9.331 -1.862 1.00 0.00 O ATOM 0 H GLY A 65 -10.072 -10.001 -0.734 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.711 -12.082 -1.129 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -9.345 -12.043 -2.762 1.00 0.00 H new ATOM 933 N PRO A 66 -7.070 -10.947 -3.201 1.00 0.00 N ATOM 934 CA PRO A 66 -5.939 -10.152 -3.689 1.00 0.00 C ATOM 935 C PRO A 66 -6.382 -9.014 -4.603 1.00 0.00 C ATOM 936 O PRO A 66 -7.559 -8.903 -4.945 1.00 0.00 O ATOM 937 CB PRO A 66 -5.101 -11.168 -4.468 1.00 0.00 C ATOM 938 CG PRO A 66 -6.071 -12.218 -4.887 1.00 0.00 C ATOM 939 CD PRO A 66 -7.096 -12.297 -3.789 1.00 0.00 C ATOM 0 HA PRO A 66 -5.399 -9.669 -2.875 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -4.620 -10.706 -5.331 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -4.308 -11.586 -3.847 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -6.537 -11.961 -5.838 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -5.572 -13.177 -5.025 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -8.083 -12.547 -4.178 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -6.840 -13.060 -3.054 1.00 0.00 H new ATOM 947 N SER A 67 -5.431 -8.172 -4.995 1.00 0.00 N ATOM 948 CA SER A 67 -5.724 -7.041 -5.867 1.00 0.00 C ATOM 949 C SER A 67 -5.718 -7.468 -7.332 1.00 0.00 C ATOM 950 O SER A 67 -4.820 -8.183 -7.777 1.00 0.00 O ATOM 951 CB SER A 67 -4.704 -5.922 -5.646 1.00 0.00 C ATOM 952 OG SER A 67 -3.383 -6.386 -5.860 1.00 0.00 O ATOM 0 H SER A 67 -4.451 -8.252 -4.722 1.00 0.00 H new ATOM 0 HA SER A 67 -6.719 -6.671 -5.619 1.00 0.00 H new ATOM 0 HB2 SER A 67 -4.916 -5.094 -6.322 1.00 0.00 H new ATOM 0 HB3 SER A 67 -4.797 -5.536 -4.631 1.00 0.00 H new ATOM 0 HG SER A 67 -2.751 -5.652 -5.714 1.00 0.00 H new ATOM 958 N ILE A 68 -6.726 -7.024 -8.075 1.00 0.00 N ATOM 959 CA ILE A 68 -6.837 -7.359 -9.489 1.00 0.00 C ATOM 960 C ILE A 68 -5.720 -6.707 -10.298 1.00 0.00 C ATOM 961 O ILE A 68 -5.133 -5.712 -9.874 1.00 0.00 O ATOM 962 CB ILE A 68 -8.196 -6.922 -10.067 1.00 0.00 C ATOM 963 CG1 ILE A 68 -9.334 -7.380 -9.153 1.00 0.00 C ATOM 964 CG2 ILE A 68 -8.379 -7.478 -11.471 1.00 0.00 C ATOM 965 CD1 ILE A 68 -9.469 -8.884 -9.065 1.00 0.00 C ATOM 0 H ILE A 68 -7.477 -6.432 -7.721 1.00 0.00 H new ATOM 0 HA ILE A 68 -6.752 -8.443 -9.563 1.00 0.00 H new ATOM 0 HB ILE A 68 -8.217 -5.834 -10.124 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -9.170 -6.979 -8.153 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -10.272 -6.960 -9.515 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -9.344 -7.160 -11.865 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -7.583 -7.106 -12.116 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -8.341 -8.567 -11.439 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -10.295 -9.137 -8.400 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -9.664 -9.290 -10.057 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -8.545 -9.310 -8.674 1.00 0.00 H new ATOM 977 N MET A 69 -5.433 -7.274 -11.465 1.00 0.00 N ATOM 978 CA MET A 69 -4.388 -6.746 -12.335 1.00 0.00 C ATOM 979 C MET A 69 -4.932 -6.475 -13.734 1.00 0.00 C ATOM 980 O MET A 69 -5.742 -7.241 -14.256 1.00 0.00 O ATOM 981 CB MET A 69 -3.215 -7.725 -12.411 1.00 0.00 C ATOM 982 CG MET A 69 -2.541 -7.971 -11.071 1.00 0.00 C ATOM 983 SD MET A 69 -0.790 -8.371 -11.238 1.00 0.00 S ATOM 984 CE MET A 69 -0.044 -6.783 -10.879 1.00 0.00 C ATOM 0 H MET A 69 -5.909 -8.099 -11.830 1.00 0.00 H new ATOM 0 HA MET A 69 -4.038 -5.804 -11.912 1.00 0.00 H new ATOM 0 HB2 MET A 69 -3.571 -8.675 -12.809 1.00 0.00 H new ATOM 0 HB3 MET A 69 -2.477 -7.341 -13.115 1.00 0.00 H new ATOM 0 HG2 MET A 69 -2.649 -7.085 -10.446 1.00 0.00 H new ATOM 0 HG3 MET A 69 -3.049 -8.787 -10.557 1.00 0.00 H new ATOM 0 HE1 MET A 69 1.041 -6.868 -10.943 1.00 0.00 H new ATOM 0 HE2 MET A 69 -0.393 -6.045 -11.601 1.00 0.00 H new ATOM 0 HE3 MET A 69 -0.325 -6.468 -9.874 1.00 0.00 H new ATOM 994 N LYS A 70 -4.480 -5.381 -14.337 1.00 0.00 N ATOM 995 CA LYS A 70 -4.920 -5.008 -15.677 1.00 0.00 C ATOM 996 C LYS A 70 -4.592 -6.107 -16.682 1.00 0.00 C ATOM 997 O LYS A 70 -4.094 -7.170 -16.313 1.00 0.00 O ATOM 998 CB LYS A 70 -4.260 -3.696 -16.106 1.00 0.00 C ATOM 999 CG LYS A 70 -4.636 -2.511 -15.233 1.00 0.00 C ATOM 1000 CD LYS A 70 -4.275 -1.193 -15.896 1.00 0.00 C ATOM 1001 CE LYS A 70 -3.993 -0.110 -14.867 1.00 0.00 C ATOM 1002 NZ LYS A 70 -3.608 1.178 -15.507 1.00 0.00 N ATOM 0 H LYS A 70 -3.809 -4.736 -13.919 1.00 0.00 H new ATOM 0 HA LYS A 70 -6.001 -4.872 -15.653 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -3.177 -3.821 -16.088 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -4.538 -3.479 -17.137 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -5.706 -2.535 -15.027 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -4.125 -2.588 -14.273 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -3.399 -1.331 -16.530 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -5.091 -0.876 -16.545 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -4.878 0.042 -14.249 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -3.193 -0.439 -14.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -2.590 1.341 -15.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -3.822 1.138 -16.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -4.143 1.956 -15.071 1.00 0.00 H new