USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=17 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 146:sc= 1.32 USER MOD Set 1.2: A 33 CYS SG : rot -59:sc= -0.145 USER MOD Set 1.3: A 57 CYS SG : rot -58:sc= 1.94 USER MOD Set 1.4: A 60 CYS SG : rot 58:sc= 1.67 USER MOD Set 2.1: A 15 CYS SG : rot 167:sc= 1.89 USER MOD Set 2.2: A 17 CYS SG : rot -65:sc= -1.72 USER MOD Set 2.3: A 22 ASN : amide:sc= -0.026 K(o=-2.1,f=-3.5) USER MOD Set 2.4: A 38 HIS : no HD1:sc= -2.14 K(o=-2.1,f=-8!) USER MOD Set 2.5: A 41 CYS SG : rot 175:sc= -0.0883 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN :FLIP amide:sc= -1.8 F(o=-2.5!,f=-1.8) USER MOD Single : A 21 TYR OH : rot 173:sc= -0.192 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 HIS :FLIP no HD1:sc= -0.185 F(o=-0.79,f=-0.18) USER MOD Single : A 27 MET CE :methyl -172:sc= -1 (180deg=-1.31) USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 ASN :FLIP amide:sc= 0 F(o=-0.85,f=0) USER MOD Single : A 55 TYR OH : rot -171:sc= -1.61! USER MOD Single : A 56 HIS : no HD1:sc= -4.22! C(o=-4.2!,f=-5!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 69 MET CE :methyl 161:sc= -0.0188 (180deg=-0.259) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -10.069 14.565 5.930 1.00 0.00 N ATOM 129 CA PRO A 12 -10.193 13.314 6.684 1.00 0.00 C ATOM 130 C PRO A 12 -9.073 12.330 6.362 1.00 0.00 C ATOM 131 O PRO A 12 -8.342 12.504 5.387 1.00 0.00 O ATOM 132 CB PRO A 12 -11.543 12.756 6.227 1.00 0.00 C ATOM 133 CG PRO A 12 -11.758 13.343 4.875 1.00 0.00 C ATOM 134 CD PRO A 12 -11.121 14.705 4.909 1.00 0.00 C ATOM 0 HA PRO A 12 -10.127 13.478 7.760 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.528 11.667 6.188 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.341 13.039 6.913 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.306 12.720 4.103 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.821 13.415 4.645 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.706 14.979 3.939 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.841 15.478 5.177 1.00 0.00 H new ATOM 142 N VAL A 13 -8.945 11.295 7.186 1.00 0.00 N ATOM 143 CA VAL A 13 -7.916 10.282 6.988 1.00 0.00 C ATOM 144 C VAL A 13 -8.486 9.047 6.299 1.00 0.00 C ATOM 145 O VAL A 13 -9.660 8.717 6.466 1.00 0.00 O ATOM 146 CB VAL A 13 -7.276 9.862 8.325 1.00 0.00 C ATOM 147 CG1 VAL A 13 -6.609 11.053 8.995 1.00 0.00 C ATOM 148 CG2 VAL A 13 -8.319 9.239 9.241 1.00 0.00 C ATOM 0 H VAL A 13 -9.542 11.136 7.998 1.00 0.00 H new ATOM 0 HA VAL A 13 -7.151 10.728 6.353 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.510 9.114 8.123 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.163 10.737 9.938 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.833 11.451 8.341 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.353 11.826 9.187 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.850 8.948 10.181 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -9.109 9.963 9.438 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.746 8.359 8.761 1.00 0.00 H new ATOM 158 N TYR A 14 -7.647 8.368 5.525 1.00 0.00 N ATOM 159 CA TYR A 14 -8.067 7.169 4.809 1.00 0.00 C ATOM 160 C TYR A 14 -7.152 5.992 5.133 1.00 0.00 C ATOM 161 O TYR A 14 -7.613 4.870 5.340 1.00 0.00 O ATOM 162 CB TYR A 14 -8.073 7.426 3.301 1.00 0.00 C ATOM 163 CG TYR A 14 -8.470 8.837 2.929 1.00 0.00 C ATOM 164 CD1 TYR A 14 -7.603 9.902 3.139 1.00 0.00 C ATOM 165 CD2 TYR A 14 -9.711 9.104 2.366 1.00 0.00 C ATOM 166 CE1 TYR A 14 -7.962 11.193 2.801 1.00 0.00 C ATOM 167 CE2 TYR A 14 -10.078 10.391 2.023 1.00 0.00 C ATOM 168 CZ TYR A 14 -9.201 11.432 2.244 1.00 0.00 C ATOM 169 OH TYR A 14 -9.561 12.716 1.904 1.00 0.00 O ATOM 0 H TYR A 14 -6.672 8.627 5.377 1.00 0.00 H new ATOM 0 HA TYR A 14 -9.078 6.919 5.132 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -7.080 7.220 2.902 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -8.760 6.727 2.824 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.632 9.718 3.574 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -10.401 8.292 2.193 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.277 12.010 2.972 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -11.046 10.581 1.584 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.464 12.713 1.523 1.00 0.00 H new ATOM 179 N CYS A 15 -5.850 6.258 5.174 1.00 0.00 N ATOM 180 CA CYS A 15 -4.868 5.223 5.472 1.00 0.00 C ATOM 181 C CYS A 15 -5.091 4.646 6.867 1.00 0.00 C ATOM 182 O CYS A 15 -5.951 5.115 7.615 1.00 0.00 O ATOM 183 CB CYS A 15 -3.451 5.789 5.364 1.00 0.00 C ATOM 184 SG CYS A 15 -2.177 4.541 4.990 1.00 0.00 S ATOM 0 H CYS A 15 -5.451 7.181 5.005 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.989 4.422 4.743 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.435 6.553 4.587 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.196 6.283 6.302 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.075 5.137 4.642 1.00 0.00 H new ATOM 189 N LEU A 16 -4.312 3.627 7.212 1.00 0.00 N ATOM 190 CA LEU A 16 -4.423 2.985 8.517 1.00 0.00 C ATOM 191 C LEU A 16 -3.686 3.789 9.584 1.00 0.00 C ATOM 192 O LEU A 16 -3.976 3.673 10.775 1.00 0.00 O ATOM 193 CB LEU A 16 -3.865 1.562 8.457 1.00 0.00 C ATOM 194 CG LEU A 16 -4.172 0.774 7.184 1.00 0.00 C ATOM 195 CD1 LEU A 16 -3.212 -0.397 7.037 1.00 0.00 C ATOM 196 CD2 LEU A 16 -5.613 0.287 7.192 1.00 0.00 C ATOM 0 H LEU A 16 -3.596 3.227 6.606 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.479 2.943 8.785 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.783 1.612 8.577 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.255 1.004 9.309 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.039 1.436 6.329 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.446 -0.947 6.125 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.189 -0.024 6.984 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.313 -1.060 7.896 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.813 -0.272 6.278 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.774 -0.359 8.055 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.286 1.143 7.249 1.00 0.00 H new ATOM 208 N CYS A 17 -2.732 4.605 9.148 1.00 0.00 N ATOM 209 CA CYS A 17 -1.954 5.430 10.064 1.00 0.00 C ATOM 210 C CYS A 17 -2.697 6.720 10.400 1.00 0.00 C ATOM 211 O CYS A 17 -2.086 7.720 10.776 1.00 0.00 O ATOM 212 CB CYS A 17 -0.590 5.758 9.454 1.00 0.00 C ATOM 213 SG CYS A 17 -0.679 6.551 7.817 1.00 0.00 S ATOM 0 H CYS A 17 -2.479 4.712 8.166 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.807 4.866 10.985 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.048 6.414 10.135 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.011 4.838 9.369 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.196 5.721 6.960 1.00 0.00 H new ATOM 218 N ARG A 18 -4.018 6.688 10.260 1.00 0.00 N ATOM 219 CA ARG A 18 -4.845 7.854 10.547 1.00 0.00 C ATOM 220 C ARG A 18 -4.251 9.110 9.916 1.00 0.00 C ATOM 221 O ARG A 18 -4.086 10.132 10.582 1.00 0.00 O ATOM 222 CB ARG A 18 -4.984 8.048 12.059 1.00 0.00 C ATOM 223 CG ARG A 18 -5.930 7.055 12.715 1.00 0.00 C ATOM 224 CD ARG A 18 -5.387 5.636 12.641 1.00 0.00 C ATOM 225 NE ARG A 18 -6.191 4.702 13.424 1.00 0.00 N ATOM 226 CZ ARG A 18 -7.412 4.312 13.076 1.00 0.00 C ATOM 227 NH1 ARG A 18 -7.967 4.773 11.964 1.00 0.00 N ATOM 228 NH2 ARG A 18 -8.081 3.458 13.841 1.00 0.00 N ATOM 0 H ARG A 18 -4.539 5.868 9.950 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.832 7.683 10.117 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.000 7.959 12.520 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.339 9.060 12.256 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.085 7.333 13.758 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.903 7.100 12.225 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.363 5.311 11.601 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.359 5.622 13.003 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.793 4.328 14.286 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.456 5.429 11.373 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.905 4.472 11.699 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.657 3.100 14.697 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.019 3.159 13.573 1.00 0.00 H new ATOM 242 N GLN A 19 -3.933 9.025 8.628 1.00 0.00 N ATOM 243 CA GLN A 19 -3.356 10.154 7.908 1.00 0.00 C ATOM 244 C GLN A 19 -4.217 10.530 6.707 1.00 0.00 C ATOM 245 O GLN A 19 -4.794 9.676 6.033 1.00 0.00 O ATOM 246 CB GLN A 19 -1.936 9.822 7.449 1.00 0.00 C ATOM 247 CG GLN A 19 -0.941 9.692 8.591 1.00 0.00 C ATOM 248 CD GLN A 19 -1.057 10.820 9.597 1.00 0.00 C ATOM 249 OE1 GLN A 19 -1.695 10.543 10.728 1.00 0.00 O flip ATOM 250 NE2 GLN A 19 -0.579 11.930 9.360 1.00 0.00 N flip ATOM 0 H GLN A 19 -4.065 8.187 8.062 1.00 0.00 H new ATOM 0 HA GLN A 19 -3.320 11.006 8.587 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.954 8.889 6.886 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -1.593 10.599 6.766 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -1.098 8.740 9.098 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.071 9.674 8.186 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.096 12.100 8.478 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.666 12.680 10.046 1.00 0.00 H new ATOM 259 N PRO A 20 -4.308 11.840 6.430 1.00 0.00 N ATOM 260 CA PRO A 20 -5.097 12.359 5.308 1.00 0.00 C ATOM 261 C PRO A 20 -4.478 12.016 3.957 1.00 0.00 C ATOM 262 O PRO A 20 -5.134 11.432 3.094 1.00 0.00 O ATOM 263 CB PRO A 20 -5.081 13.872 5.535 1.00 0.00 C ATOM 264 CG PRO A 20 -3.842 14.126 6.321 1.00 0.00 C ATOM 265 CD PRO A 20 -3.648 12.914 7.190 1.00 0.00 C ATOM 0 HA PRO A 20 -6.098 11.929 5.279 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.067 14.414 4.589 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.968 14.200 6.077 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -2.986 14.276 5.663 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -3.941 15.028 6.925 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.591 12.701 7.352 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -4.101 13.047 8.173 1.00 0.00 H new ATOM 273 N TYR A 21 -3.214 12.382 3.781 1.00 0.00 N ATOM 274 CA TYR A 21 -2.508 12.114 2.534 1.00 0.00 C ATOM 275 C TYR A 21 -1.059 12.586 2.615 1.00 0.00 C ATOM 276 O TYR A 21 -0.772 13.651 3.160 1.00 0.00 O ATOM 277 CB TYR A 21 -3.215 12.803 1.365 1.00 0.00 C ATOM 278 CG TYR A 21 -2.404 12.815 0.089 1.00 0.00 C ATOM 279 CD1 TYR A 21 -2.446 11.745 -0.795 1.00 0.00 C ATOM 280 CD2 TYR A 21 -1.596 13.899 -0.233 1.00 0.00 C ATOM 281 CE1 TYR A 21 -1.706 11.752 -1.962 1.00 0.00 C ATOM 282 CE2 TYR A 21 -0.854 13.916 -1.398 1.00 0.00 C ATOM 283 CZ TYR A 21 -0.912 12.840 -2.259 1.00 0.00 C ATOM 284 OH TYR A 21 -0.174 12.851 -3.420 1.00 0.00 O ATOM 0 H TYR A 21 -2.657 12.865 4.486 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.512 11.037 2.369 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.164 12.300 1.178 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.449 13.830 1.647 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.068 10.892 -0.566 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.547 14.743 0.439 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.749 10.910 -2.638 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.232 14.767 -1.633 1.00 0.00 H new ATOM 0 HH TYR A 21 0.242 13.731 -3.535 1.00 0.00 H new ATOM 294 N ASN A 22 -0.151 11.784 2.069 1.00 0.00 N ATOM 295 CA ASN A 22 1.269 12.119 2.080 1.00 0.00 C ATOM 296 C ASN A 22 1.805 12.261 0.658 1.00 0.00 C ATOM 297 O ASN A 22 2.191 11.276 0.028 1.00 0.00 O ATOM 298 CB ASN A 22 2.061 11.047 2.831 1.00 0.00 C ATOM 299 CG ASN A 22 1.759 11.040 4.317 1.00 0.00 C ATOM 300 OD1 ASN A 22 1.115 11.952 4.835 1.00 0.00 O ATOM 301 ND2 ASN A 22 2.223 10.006 5.010 1.00 0.00 N ATOM 0 H ASN A 22 -0.372 10.898 1.614 1.00 0.00 H new ATOM 0 HA ASN A 22 1.388 13.074 2.591 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.830 10.068 2.411 1.00 0.00 H new ATOM 0 HB3 ASN A 22 3.127 11.215 2.681 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.050 9.946 6.013 1.00 0.00 H new ATOM 0 HD22 ASN A 22 2.752 9.272 4.539 1.00 0.00 H new ATOM 308 N VAL A 23 1.826 13.493 0.160 1.00 0.00 N ATOM 309 CA VAL A 23 2.316 13.764 -1.186 1.00 0.00 C ATOM 310 C VAL A 23 3.666 13.098 -1.424 1.00 0.00 C ATOM 311 O VAL A 23 3.903 12.512 -2.480 1.00 0.00 O ATOM 312 CB VAL A 23 2.450 15.278 -1.440 1.00 0.00 C ATOM 313 CG1 VAL A 23 3.419 15.902 -0.446 1.00 0.00 C ATOM 314 CG2 VAL A 23 2.898 15.540 -2.870 1.00 0.00 C ATOM 0 H VAL A 23 1.510 14.319 0.668 1.00 0.00 H new ATOM 0 HA VAL A 23 1.583 13.350 -1.879 1.00 0.00 H new ATOM 0 HB VAL A 23 1.473 15.741 -1.299 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.501 16.971 -0.640 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.052 15.745 0.568 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.399 15.437 -0.553 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.988 16.614 -3.032 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.864 15.065 -3.041 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.164 15.128 -3.563 1.00 0.00 H new ATOM 324 N ASN A 24 4.549 13.193 -0.435 1.00 0.00 N ATOM 325 CA ASN A 24 5.877 12.599 -0.537 1.00 0.00 C ATOM 326 C ASN A 24 5.789 11.138 -0.968 1.00 0.00 C ATOM 327 O ASN A 24 6.406 10.731 -1.953 1.00 0.00 O ATOM 328 CB ASN A 24 6.609 12.703 0.802 1.00 0.00 C ATOM 329 CG ASN A 24 7.372 14.006 0.944 1.00 0.00 C ATOM 330 OD1 ASN A 24 8.555 14.085 0.614 1.00 0.00 O ATOM 331 ND2 ASN A 24 6.695 15.037 1.438 1.00 0.00 N ATOM 0 H ASN A 24 4.369 13.675 0.446 1.00 0.00 H new ATOM 0 HA ASN A 24 6.436 13.149 -1.294 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.888 12.617 1.615 1.00 0.00 H new ATOM 0 HB3 ASN A 24 7.301 11.867 0.900 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.155 15.940 1.557 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.715 14.926 1.698 1.00 0.00 H new ATOM 338 N HIS A 25 5.016 10.353 -0.224 1.00 0.00 N ATOM 339 CA HIS A 25 4.845 8.937 -0.530 1.00 0.00 C ATOM 340 C HIS A 25 3.654 8.722 -1.459 1.00 0.00 C ATOM 341 O HIS A 25 2.727 9.531 -1.495 1.00 0.00 O ATOM 342 CB HIS A 25 4.653 8.135 0.758 1.00 0.00 C ATOM 343 CG HIS A 25 5.759 8.322 1.750 1.00 0.00 C ATOM 344 ND1 HIS A 25 6.845 9.130 1.724 1.00 0.00 N flip ATOM 345 CD2 HIS A 25 5.828 7.628 2.939 1.00 0.00 C flip ATOM 346 CE1 HIS A 25 7.543 8.912 2.886 1.00 0.00 C flip ATOM 347 NE2 HIS A 25 6.908 8.002 3.603 1.00 0.00 N flip ATOM 0 H HIS A 25 4.498 10.673 0.595 1.00 0.00 H new ATOM 0 HA HIS A 25 5.745 8.588 -1.036 1.00 0.00 H new ATOM 0 HB2 HIS A 25 3.709 8.425 1.220 1.00 0.00 H new ATOM 0 HB3 HIS A 25 4.574 7.077 0.509 1.00 0.00 H new ATOM 0 HD2 HIS A 25 5.111 6.893 3.276 1.00 0.00 H new ATOM 0 HE1 HIS A 25 8.462 9.404 3.168 1.00 0.00 H new ATOM 0 HE2 HIS A 25 7.201 7.648 4.514 1.00 0.00 H new ATOM 356 N PHE A 26 3.687 7.626 -2.211 1.00 0.00 N ATOM 357 CA PHE A 26 2.611 7.306 -3.142 1.00 0.00 C ATOM 358 C PHE A 26 1.425 6.683 -2.410 1.00 0.00 C ATOM 359 O PHE A 26 1.588 6.057 -1.363 1.00 0.00 O ATOM 360 CB PHE A 26 3.114 6.350 -4.226 1.00 0.00 C ATOM 361 CG PHE A 26 2.021 5.546 -4.871 1.00 0.00 C ATOM 362 CD1 PHE A 26 1.007 6.173 -5.577 1.00 0.00 C ATOM 363 CD2 PHE A 26 2.009 4.165 -4.771 1.00 0.00 C ATOM 364 CE1 PHE A 26 0.000 5.435 -6.171 1.00 0.00 C ATOM 365 CE2 PHE A 26 1.004 3.422 -5.363 1.00 0.00 C ATOM 366 CZ PHE A 26 -0.001 4.058 -6.064 1.00 0.00 C ATOM 0 H PHE A 26 4.447 6.945 -2.194 1.00 0.00 H new ATOM 0 HA PHE A 26 2.281 8.234 -3.609 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.633 6.924 -4.993 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.845 5.670 -3.789 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.003 7.249 -5.664 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.793 3.662 -4.225 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.785 5.935 -6.718 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.005 2.345 -5.277 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.787 3.480 -6.528 1.00 0.00 H new ATOM 376 N MET A 27 0.233 6.861 -2.969 1.00 0.00 N ATOM 377 CA MET A 27 -0.980 6.317 -2.370 1.00 0.00 C ATOM 378 C MET A 27 -1.880 5.695 -3.434 1.00 0.00 C ATOM 379 O MET A 27 -1.991 6.213 -4.545 1.00 0.00 O ATOM 380 CB MET A 27 -1.740 7.412 -1.619 1.00 0.00 C ATOM 381 CG MET A 27 -1.161 7.723 -0.249 1.00 0.00 C ATOM 382 SD MET A 27 -2.234 8.787 0.734 1.00 0.00 S ATOM 383 CE MET A 27 -3.232 7.567 1.585 1.00 0.00 C ATOM 0 H MET A 27 0.081 7.377 -3.835 1.00 0.00 H new ATOM 0 HA MET A 27 -0.689 5.538 -1.665 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.739 8.321 -2.220 1.00 0.00 H new ATOM 0 HB3 MET A 27 -2.780 7.107 -1.504 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.989 6.791 0.289 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.191 8.204 -0.370 1.00 0.00 H new ATOM 0 HE1 MET A 27 -4.037 8.067 2.123 1.00 0.00 H new ATOM 0 HE2 MET A 27 -3.656 6.873 0.859 1.00 0.00 H new ATOM 0 HE3 MET A 27 -2.610 7.017 2.292 1.00 0.00 H new ATOM 393 N ILE A 28 -2.519 4.584 -3.086 1.00 0.00 N ATOM 394 CA ILE A 28 -3.409 3.893 -4.011 1.00 0.00 C ATOM 395 C ILE A 28 -4.868 4.066 -3.603 1.00 0.00 C ATOM 396 O ILE A 28 -5.165 4.632 -2.551 1.00 0.00 O ATOM 397 CB ILE A 28 -3.084 2.390 -4.089 1.00 0.00 C ATOM 398 CG1 ILE A 28 -1.604 2.149 -3.783 1.00 0.00 C ATOM 399 CG2 ILE A 28 -3.443 1.841 -5.462 1.00 0.00 C ATOM 400 CD1 ILE A 28 -1.319 1.929 -2.314 1.00 0.00 C ATOM 0 H ILE A 28 -2.437 4.143 -2.170 1.00 0.00 H new ATOM 0 HA ILE A 28 -3.253 4.341 -4.992 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.680 1.865 -3.342 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -1.262 1.280 -4.345 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.025 3.004 -4.133 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -3.207 0.777 -5.502 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -4.508 1.984 -5.644 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -2.871 2.368 -6.226 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -0.251 1.765 -2.171 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -1.630 2.807 -1.748 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -1.870 1.057 -1.963 1.00 0.00 H new ATOM 412 N GLU A 29 -5.774 3.573 -4.441 1.00 0.00 N ATOM 413 CA GLU A 29 -7.203 3.672 -4.166 1.00 0.00 C ATOM 414 C GLU A 29 -7.870 2.302 -4.253 1.00 0.00 C ATOM 415 O GLU A 29 -7.820 1.639 -5.289 1.00 0.00 O ATOM 416 CB GLU A 29 -7.868 4.639 -5.147 1.00 0.00 C ATOM 417 CG GLU A 29 -9.335 4.895 -4.849 1.00 0.00 C ATOM 418 CD GLU A 29 -10.031 5.662 -5.957 1.00 0.00 C ATOM 419 OE1 GLU A 29 -9.349 6.437 -6.660 1.00 0.00 O ATOM 420 OE2 GLU A 29 -11.256 5.486 -6.122 1.00 0.00 O ATOM 0 H GLU A 29 -5.544 3.101 -5.316 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.326 4.053 -3.152 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.331 5.588 -5.129 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.775 4.240 -6.157 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.843 3.942 -4.698 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.420 5.453 -3.917 1.00 0.00 H new ATOM 427 N CYS A 30 -8.494 1.884 -3.157 1.00 0.00 N ATOM 428 CA CYS A 30 -9.171 0.594 -3.107 1.00 0.00 C ATOM 429 C CYS A 30 -10.411 0.595 -3.995 1.00 0.00 C ATOM 430 O CYS A 30 -11.267 1.472 -3.883 1.00 0.00 O ATOM 431 CB CYS A 30 -9.562 0.255 -1.667 1.00 0.00 C ATOM 432 SG CYS A 30 -10.369 -1.368 -1.478 1.00 0.00 S ATOM 0 H CYS A 30 -8.545 2.420 -2.291 1.00 0.00 H new ATOM 0 HA CYS A 30 -8.481 -0.164 -3.478 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -8.668 0.279 -1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -10.233 1.028 -1.292 1.00 0.00 H new ATOM 0 HG CYS A 30 -10.038 -1.886 -0.333 1.00 0.00 H new ATOM 437 N GLY A 31 -10.501 -0.395 -4.879 1.00 0.00 N ATOM 438 CA GLY A 31 -11.639 -0.489 -5.774 1.00 0.00 C ATOM 439 C GLY A 31 -12.797 -1.250 -5.160 1.00 0.00 C ATOM 440 O GLY A 31 -13.656 -1.771 -5.874 1.00 0.00 O ATOM 0 H GLY A 31 -9.806 -1.133 -4.991 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.969 0.514 -6.043 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -11.332 -0.982 -6.696 1.00 0.00 H new ATOM 444 N LEU A 32 -12.823 -1.317 -3.834 1.00 0.00 N ATOM 445 CA LEU A 32 -13.884 -2.022 -3.123 1.00 0.00 C ATOM 446 C LEU A 32 -14.562 -1.106 -2.109 1.00 0.00 C ATOM 447 O LEU A 32 -15.788 -1.088 -1.996 1.00 0.00 O ATOM 448 CB LEU A 32 -13.319 -3.255 -2.416 1.00 0.00 C ATOM 449 CG LEU A 32 -12.550 -4.241 -3.296 1.00 0.00 C ATOM 450 CD1 LEU A 32 -11.918 -5.333 -2.448 1.00 0.00 C ATOM 451 CD2 LEU A 32 -13.469 -4.845 -4.348 1.00 0.00 C ATOM 0 H LEU A 32 -12.121 -0.891 -3.229 1.00 0.00 H new ATOM 0 HA LEU A 32 -14.629 -2.339 -3.853 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.657 -2.920 -1.617 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.144 -3.788 -1.944 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.753 -3.699 -3.806 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -11.375 -6.025 -3.092 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.228 -4.885 -1.733 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -12.697 -5.873 -1.910 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.905 -5.544 -4.965 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.287 -5.372 -3.857 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.874 -4.052 -4.976 1.00 0.00 H new ATOM 463 N CYS A 33 -13.757 -0.345 -1.376 1.00 0.00 N ATOM 464 CA CYS A 33 -14.278 0.575 -0.372 1.00 0.00 C ATOM 465 C CYS A 33 -14.018 2.024 -0.776 1.00 0.00 C ATOM 466 O CYS A 33 -14.485 2.954 -0.119 1.00 0.00 O ATOM 467 CB CYS A 33 -13.642 0.291 0.990 1.00 0.00 C ATOM 468 SG CYS A 33 -11.830 0.471 1.016 1.00 0.00 S ATOM 0 H CYS A 33 -12.740 -0.347 -1.458 1.00 0.00 H new ATOM 0 HA CYS A 33 -15.355 0.424 -0.300 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -14.074 0.966 1.729 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -13.900 -0.723 1.295 1.00 0.00 H new ATOM 0 HG CYS A 33 -11.300 -0.351 0.160 1.00 0.00 H new ATOM 473 N GLN A 34 -13.270 2.205 -1.859 1.00 0.00 N ATOM 474 CA GLN A 34 -12.947 3.540 -2.349 1.00 0.00 C ATOM 475 C GLN A 34 -12.154 4.325 -1.310 1.00 0.00 C ATOM 476 O GLN A 34 -12.468 5.477 -1.015 1.00 0.00 O ATOM 477 CB GLN A 34 -14.227 4.297 -2.709 1.00 0.00 C ATOM 478 CG GLN A 34 -14.790 3.926 -4.072 1.00 0.00 C ATOM 479 CD GLN A 34 -16.154 4.538 -4.325 1.00 0.00 C ATOM 480 OE1 GLN A 34 -16.630 5.366 -3.548 1.00 0.00 O ATOM 481 NE2 GLN A 34 -16.791 4.132 -5.417 1.00 0.00 N ATOM 0 H GLN A 34 -12.876 1.445 -2.414 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.332 3.432 -3.243 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -14.982 4.101 -1.948 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -14.024 5.368 -2.688 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -14.099 4.254 -4.848 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -14.863 2.841 -4.148 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -16.359 3.444 -6.033 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -17.712 4.509 -5.640 1.00 0.00 H new ATOM 490 N ASP A 35 -11.124 3.692 -0.758 1.00 0.00 N ATOM 491 CA ASP A 35 -10.284 4.331 0.248 1.00 0.00 C ATOM 492 C ASP A 35 -8.863 4.525 -0.273 1.00 0.00 C ATOM 493 O ASP A 35 -8.449 3.871 -1.230 1.00 0.00 O ATOM 494 CB ASP A 35 -10.261 3.496 1.529 1.00 0.00 C ATOM 495 CG ASP A 35 -11.509 3.689 2.368 1.00 0.00 C ATOM 496 OD1 ASP A 35 -12.601 3.846 1.782 1.00 0.00 O ATOM 497 OD2 ASP A 35 -11.395 3.683 3.612 1.00 0.00 O ATOM 0 H ASP A 35 -10.851 2.737 -0.990 1.00 0.00 H new ATOM 0 HA ASP A 35 -10.707 5.311 0.469 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.160 2.442 1.270 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -9.385 3.765 2.119 1.00 0.00 H new ATOM 502 N TRP A 36 -8.124 5.426 0.363 1.00 0.00 N ATOM 503 CA TRP A 36 -6.749 5.706 -0.037 1.00 0.00 C ATOM 504 C TRP A 36 -5.766 5.245 1.032 1.00 0.00 C ATOM 505 O TRP A 36 -5.986 5.456 2.225 1.00 0.00 O ATOM 506 CB TRP A 36 -6.569 7.202 -0.303 1.00 0.00 C ATOM 507 CG TRP A 36 -7.184 7.655 -1.592 1.00 0.00 C ATOM 508 CD1 TRP A 36 -8.488 8.004 -1.799 1.00 0.00 C ATOM 509 CD2 TRP A 36 -6.521 7.806 -2.852 1.00 0.00 C ATOM 510 NE1 TRP A 36 -8.675 8.363 -3.112 1.00 0.00 N ATOM 511 CE2 TRP A 36 -7.484 8.251 -3.779 1.00 0.00 C ATOM 512 CE3 TRP A 36 -5.207 7.611 -3.286 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -7.173 8.502 -5.112 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -4.900 7.860 -4.610 1.00 0.00 C ATOM 515 CH2 TRP A 36 -5.879 8.303 -5.511 1.00 0.00 C ATOM 0 H TRP A 36 -8.453 5.975 1.157 1.00 0.00 H new ATOM 0 HA TRP A 36 -6.544 5.153 -0.954 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -7.010 7.765 0.519 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.504 7.436 -0.315 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -9.259 7.999 -1.042 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -9.558 8.664 -3.524 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -4.446 7.272 -2.599 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -7.926 8.842 -5.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -3.888 7.711 -4.957 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -5.607 8.491 -6.539 1.00 0.00 H new ATOM 526 N PHE A 37 -4.680 4.614 0.599 1.00 0.00 N ATOM 527 CA PHE A 37 -3.663 4.121 1.520 1.00 0.00 C ATOM 528 C PHE A 37 -2.262 4.450 1.011 1.00 0.00 C ATOM 529 O PHE A 37 -2.094 4.928 -0.112 1.00 0.00 O ATOM 530 CB PHE A 37 -3.806 2.610 1.712 1.00 0.00 C ATOM 531 CG PHE A 37 -5.191 2.184 2.106 1.00 0.00 C ATOM 532 CD1 PHE A 37 -6.235 2.247 1.197 1.00 0.00 C ATOM 533 CD2 PHE A 37 -5.450 1.723 3.387 1.00 0.00 C ATOM 534 CE1 PHE A 37 -7.511 1.856 1.556 1.00 0.00 C ATOM 535 CE2 PHE A 37 -6.724 1.330 3.752 1.00 0.00 C ATOM 536 CZ PHE A 37 -7.756 1.398 2.836 1.00 0.00 C ATOM 0 H PHE A 37 -4.481 4.432 -0.385 1.00 0.00 H new ATOM 0 HA PHE A 37 -3.808 4.617 2.480 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.529 2.106 0.786 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.102 2.281 2.476 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.049 2.606 0.196 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.648 1.670 4.108 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -8.315 1.908 0.837 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -6.913 0.970 4.753 1.00 0.00 H new ATOM 0 HZ PHE A 37 -8.752 1.094 3.120 1.00 0.00 H new ATOM 546 N HIS A 38 -1.260 4.191 1.845 1.00 0.00 N ATOM 547 CA HIS A 38 0.127 4.460 1.480 1.00 0.00 C ATOM 548 C HIS A 38 0.808 3.194 0.967 1.00 0.00 C ATOM 549 O HIS A 38 0.842 2.174 1.653 1.00 0.00 O ATOM 550 CB HIS A 38 0.894 5.015 2.680 1.00 0.00 C ATOM 551 CG HIS A 38 0.504 6.414 3.045 1.00 0.00 C ATOM 552 ND1 HIS A 38 0.017 6.760 4.288 1.00 0.00 N ATOM 553 CD2 HIS A 38 0.533 7.558 2.322 1.00 0.00 C ATOM 554 CE1 HIS A 38 -0.239 8.056 4.313 1.00 0.00 C ATOM 555 NE2 HIS A 38 0.066 8.564 3.133 1.00 0.00 N ATOM 0 H HIS A 38 -1.382 3.796 2.777 1.00 0.00 H new ATOM 0 HA HIS A 38 0.130 5.203 0.682 1.00 0.00 H new ATOM 0 HB2 HIS A 38 0.728 4.365 3.539 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.962 4.989 2.462 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.862 7.661 1.298 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -0.631 8.606 5.155 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -0.030 9.544 2.867 1.00 0.00 H new ATOM 563 N GLY A 39 1.349 3.269 -0.245 1.00 0.00 N ATOM 564 CA GLY A 39 2.021 2.123 -0.830 1.00 0.00 C ATOM 565 C GLY A 39 2.964 1.445 0.145 1.00 0.00 C ATOM 566 O GLY A 39 3.245 0.253 0.019 1.00 0.00 O ATOM 0 H GLY A 39 1.334 4.103 -0.832 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.276 1.404 -1.171 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.580 2.443 -1.709 1.00 0.00 H new ATOM 570 N SER A 40 3.454 2.205 1.118 1.00 0.00 N ATOM 571 CA SER A 40 4.375 1.671 2.115 1.00 0.00 C ATOM 572 C SER A 40 3.613 1.011 3.260 1.00 0.00 C ATOM 573 O SER A 40 4.002 -0.049 3.751 1.00 0.00 O ATOM 574 CB SER A 40 5.273 2.785 2.659 1.00 0.00 C ATOM 575 OG SER A 40 6.307 3.099 1.743 1.00 0.00 O ATOM 0 H SER A 40 3.229 3.193 1.238 1.00 0.00 H new ATOM 0 HA SER A 40 4.996 0.916 1.633 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.675 3.675 2.856 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.707 2.475 3.610 1.00 0.00 H new ATOM 0 HG SER A 40 6.866 3.814 2.113 1.00 0.00 H new ATOM 581 N CYS A 41 2.525 1.647 3.682 1.00 0.00 N ATOM 582 CA CYS A 41 1.707 1.124 4.769 1.00 0.00 C ATOM 583 C CYS A 41 0.983 -0.150 4.342 1.00 0.00 C ATOM 584 O CYS A 41 0.692 -1.018 5.165 1.00 0.00 O ATOM 585 CB CYS A 41 0.690 2.174 5.221 1.00 0.00 C ATOM 586 SG CYS A 41 1.408 3.529 6.205 1.00 0.00 S ATOM 0 H CYS A 41 2.190 2.526 3.287 1.00 0.00 H new ATOM 0 HA CYS A 41 2.367 0.884 5.603 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.204 2.596 4.341 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -0.086 1.684 5.809 1.00 0.00 H new ATOM 0 HG CYS A 41 0.493 4.420 6.449 1.00 0.00 H new ATOM 591 N VAL A 42 0.695 -0.255 3.048 1.00 0.00 N ATOM 592 CA VAL A 42 0.007 -1.422 2.510 1.00 0.00 C ATOM 593 C VAL A 42 0.996 -2.415 1.911 1.00 0.00 C ATOM 594 O VAL A 42 0.859 -3.625 2.083 1.00 0.00 O ATOM 595 CB VAL A 42 -1.018 -1.022 1.433 1.00 0.00 C ATOM 596 CG1 VAL A 42 -1.993 0.010 1.980 1.00 0.00 C ATOM 597 CG2 VAL A 42 -0.311 -0.494 0.194 1.00 0.00 C ATOM 0 H VAL A 42 0.928 0.455 2.353 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.517 -1.892 3.342 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.585 -1.909 1.150 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.710 0.280 1.205 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.524 -0.408 2.835 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.445 0.899 2.293 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.051 -0.216 -0.557 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.283 0.381 0.459 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.342 -1.268 -0.210 1.00 0.00 H new ATOM 607 N GLY A 43 1.995 -1.894 1.204 1.00 0.00 N ATOM 608 CA GLY A 43 2.994 -2.749 0.590 1.00 0.00 C ATOM 609 C GLY A 43 2.894 -2.762 -0.923 1.00 0.00 C ATOM 610 O GLY A 43 3.199 -3.769 -1.563 1.00 0.00 O ATOM 0 H GLY A 43 2.130 -0.895 1.046 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.988 -2.410 0.883 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.880 -3.765 0.968 1.00 0.00 H new ATOM 614 N ILE A 44 2.465 -1.643 -1.496 1.00 0.00 N ATOM 615 CA ILE A 44 2.326 -1.530 -2.942 1.00 0.00 C ATOM 616 C ILE A 44 3.219 -0.426 -3.496 1.00 0.00 C ATOM 617 O ILE A 44 3.146 0.722 -3.060 1.00 0.00 O ATOM 618 CB ILE A 44 0.867 -1.246 -3.347 1.00 0.00 C ATOM 619 CG1 ILE A 44 -0.026 -2.435 -2.986 1.00 0.00 C ATOM 620 CG2 ILE A 44 0.780 -0.943 -4.835 1.00 0.00 C ATOM 621 CD1 ILE A 44 -1.503 -2.150 -3.142 1.00 0.00 C ATOM 0 H ILE A 44 2.208 -0.801 -0.981 1.00 0.00 H new ATOM 0 HA ILE A 44 2.632 -2.487 -3.364 1.00 0.00 H new ATOM 0 HB ILE A 44 0.516 -0.373 -2.797 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.241 -3.284 -3.616 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.172 -2.728 -1.955 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.257 -0.744 -5.106 1.00 0.00 H new ATOM 0 HG22 ILE A 44 1.389 -0.068 -5.064 1.00 0.00 H new ATOM 0 HG23 ILE A 44 1.146 -1.799 -5.403 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -2.075 -3.037 -2.869 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.784 -1.322 -2.492 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -1.715 -1.886 -4.178 1.00 0.00 H new ATOM 633 N GLU A 45 4.061 -0.782 -4.462 1.00 0.00 N ATOM 634 CA GLU A 45 4.969 0.180 -5.076 1.00 0.00 C ATOM 635 C GLU A 45 4.276 0.937 -6.206 1.00 0.00 C ATOM 636 O GLU A 45 3.397 0.399 -6.879 1.00 0.00 O ATOM 637 CB GLU A 45 6.214 -0.530 -5.612 1.00 0.00 C ATOM 638 CG GLU A 45 7.361 -0.581 -4.617 1.00 0.00 C ATOM 639 CD GLU A 45 8.296 0.607 -4.743 1.00 0.00 C ATOM 640 OE1 GLU A 45 8.998 0.701 -5.772 1.00 0.00 O ATOM 641 OE2 GLU A 45 8.326 1.441 -3.815 1.00 0.00 O ATOM 0 H GLU A 45 4.133 -1.728 -4.836 1.00 0.00 H new ATOM 0 HA GLU A 45 5.269 0.897 -4.312 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.947 -1.547 -5.898 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.551 -0.022 -6.516 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.958 -0.616 -3.605 1.00 0.00 H new ATOM 0 HG3 GLU A 45 7.926 -1.501 -4.767 1.00 0.00 H new ATOM 648 N GLU A 46 4.678 2.188 -6.405 1.00 0.00 N ATOM 649 CA GLU A 46 4.094 3.019 -7.452 1.00 0.00 C ATOM 650 C GLU A 46 4.305 2.391 -8.827 1.00 0.00 C ATOM 651 O GLU A 46 3.459 2.512 -9.712 1.00 0.00 O ATOM 652 CB GLU A 46 4.706 4.422 -7.421 1.00 0.00 C ATOM 653 CG GLU A 46 4.016 5.407 -8.349 1.00 0.00 C ATOM 654 CD GLU A 46 4.201 6.847 -7.912 1.00 0.00 C ATOM 655 OE1 GLU A 46 5.303 7.186 -7.433 1.00 0.00 O ATOM 656 OE2 GLU A 46 3.242 7.636 -8.050 1.00 0.00 O ATOM 0 H GLU A 46 5.404 2.648 -5.856 1.00 0.00 H new ATOM 0 HA GLU A 46 3.023 3.093 -7.266 1.00 0.00 H new ATOM 0 HB2 GLU A 46 4.664 4.805 -6.402 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.759 4.356 -7.693 1.00 0.00 H new ATOM 0 HG2 GLU A 46 4.407 5.284 -9.359 1.00 0.00 H new ATOM 0 HG3 GLU A 46 2.951 5.177 -8.390 1.00 0.00 H new ATOM 663 N GLU A 47 5.440 1.720 -8.996 1.00 0.00 N ATOM 664 CA GLU A 47 5.763 1.074 -10.263 1.00 0.00 C ATOM 665 C GLU A 47 4.774 -0.046 -10.570 1.00 0.00 C ATOM 666 O GLU A 47 4.459 -0.311 -11.730 1.00 0.00 O ATOM 667 CB GLU A 47 7.187 0.517 -10.229 1.00 0.00 C ATOM 668 CG GLU A 47 7.339 -0.710 -9.345 1.00 0.00 C ATOM 669 CD GLU A 47 8.767 -0.922 -8.881 1.00 0.00 C ATOM 670 OE1 GLU A 47 9.526 0.069 -8.830 1.00 0.00 O ATOM 671 OE2 GLU A 47 9.125 -2.076 -8.568 1.00 0.00 O ATOM 0 H GLU A 47 6.150 1.610 -8.272 1.00 0.00 H new ATOM 0 HA GLU A 47 5.693 1.823 -11.051 1.00 0.00 H new ATOM 0 HB2 GLU A 47 7.493 0.264 -11.244 1.00 0.00 H new ATOM 0 HB3 GLU A 47 7.864 1.295 -9.876 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.690 -0.609 -8.475 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.004 -1.591 -9.892 1.00 0.00 H new ATOM 678 N ASN A 48 4.287 -0.702 -9.521 1.00 0.00 N ATOM 679 CA ASN A 48 3.334 -1.795 -9.678 1.00 0.00 C ATOM 680 C ASN A 48 1.906 -1.264 -9.753 1.00 0.00 C ATOM 681 O ASN A 48 1.053 -1.843 -10.426 1.00 0.00 O ATOM 682 CB ASN A 48 3.463 -2.782 -8.516 1.00 0.00 C ATOM 683 CG ASN A 48 4.630 -3.734 -8.693 1.00 0.00 C ATOM 684 OD1 ASN A 48 5.689 -3.523 -7.921 1.00 0.00 O flip ATOM 685 ND2 ASN A 48 4.579 -4.650 -9.515 1.00 0.00 N flip ATOM 0 H ASN A 48 4.537 -0.496 -8.554 1.00 0.00 H new ATOM 0 HA ASN A 48 3.560 -2.311 -10.611 1.00 0.00 H new ATOM 0 HB2 ASN A 48 3.587 -2.229 -7.585 1.00 0.00 H new ATOM 0 HB3 ASN A 48 2.540 -3.355 -8.426 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.744 -4.775 -10.088 1.00 0.00 H new ATOM 0 HD22 ASN A 48 5.371 -5.283 -9.623 1.00 0.00 H new ATOM 692 N ALA A 49 1.653 -0.161 -9.058 1.00 0.00 N ATOM 693 CA ALA A 49 0.329 0.449 -9.047 1.00 0.00 C ATOM 694 C ALA A 49 -0.215 0.604 -10.464 1.00 0.00 C ATOM 695 O ALA A 49 -1.297 0.110 -10.781 1.00 0.00 O ATOM 696 CB ALA A 49 0.375 1.800 -8.347 1.00 0.00 C ATOM 0 H ALA A 49 2.348 0.329 -8.495 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.343 -0.210 -8.497 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.621 2.244 -8.346 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.713 1.666 -7.319 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.066 2.459 -8.873 1.00 0.00 H new ATOM 702 N VAL A 50 0.542 1.294 -11.311 1.00 0.00 N ATOM 703 CA VAL A 50 0.135 1.513 -12.694 1.00 0.00 C ATOM 704 C VAL A 50 -0.323 0.213 -13.345 1.00 0.00 C ATOM 705 O VAL A 50 -1.045 0.227 -14.342 1.00 0.00 O ATOM 706 CB VAL A 50 1.282 2.115 -13.527 1.00 0.00 C ATOM 707 CG1 VAL A 50 2.456 1.150 -13.596 1.00 0.00 C ATOM 708 CG2 VAL A 50 0.795 2.475 -14.923 1.00 0.00 C ATOM 0 H VAL A 50 1.440 1.711 -11.064 1.00 0.00 H new ATOM 0 HA VAL A 50 -0.697 2.217 -12.672 1.00 0.00 H new ATOM 0 HB VAL A 50 1.621 3.028 -13.038 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.257 1.593 -14.189 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.820 0.947 -12.589 1.00 0.00 H new ATOM 0 HG13 VAL A 50 2.134 0.218 -14.060 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.619 2.899 -15.498 1.00 0.00 H new ATOM 0 HG22 VAL A 50 0.428 1.579 -15.423 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -0.011 3.206 -14.850 1.00 0.00 H new ATOM 718 N ASP A 51 0.100 -0.909 -12.774 1.00 0.00 N ATOM 719 CA ASP A 51 -0.268 -2.219 -13.298 1.00 0.00 C ATOM 720 C ASP A 51 -1.464 -2.790 -12.543 1.00 0.00 C ATOM 721 O ASP A 51 -2.204 -3.621 -13.070 1.00 0.00 O ATOM 722 CB ASP A 51 0.917 -3.182 -13.203 1.00 0.00 C ATOM 723 CG ASP A 51 1.895 -3.011 -14.349 1.00 0.00 C ATOM 724 OD1 ASP A 51 1.923 -1.915 -14.947 1.00 0.00 O ATOM 725 OD2 ASP A 51 2.633 -3.973 -14.647 1.00 0.00 O ATOM 0 H ASP A 51 0.698 -0.938 -11.948 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.545 -2.099 -14.345 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.437 -3.022 -12.258 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.548 -4.208 -13.194 1.00 0.00 H new ATOM 730 N ILE A 52 -1.647 -2.338 -11.306 1.00 0.00 N ATOM 731 CA ILE A 52 -2.753 -2.804 -10.479 1.00 0.00 C ATOM 732 C ILE A 52 -4.079 -2.220 -10.956 1.00 0.00 C ATOM 733 O ILE A 52 -4.408 -1.073 -10.655 1.00 0.00 O ATOM 734 CB ILE A 52 -2.544 -2.433 -8.999 1.00 0.00 C ATOM 735 CG1 ILE A 52 -1.282 -3.106 -8.456 1.00 0.00 C ATOM 736 CG2 ILE A 52 -3.760 -2.833 -8.176 1.00 0.00 C ATOM 737 CD1 ILE A 52 -0.887 -2.625 -7.077 1.00 0.00 C ATOM 0 H ILE A 52 -1.044 -1.650 -10.855 1.00 0.00 H new ATOM 0 HA ILE A 52 -2.782 -3.890 -10.572 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.418 -1.353 -8.924 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.440 -4.184 -8.425 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.458 -2.924 -9.145 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -3.597 -2.564 -7.132 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -4.641 -2.312 -8.552 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -3.914 -3.909 -8.254 1.00 0.00 H new ATOM 0 HD11 ILE A 52 0.016 -3.144 -6.755 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.697 -1.552 -7.106 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -1.694 -2.832 -6.375 1.00 0.00 H new ATOM 749 N ASP A 53 -4.838 -3.019 -11.698 1.00 0.00 N ATOM 750 CA ASP A 53 -6.130 -2.583 -12.214 1.00 0.00 C ATOM 751 C ASP A 53 -7.072 -2.209 -11.074 1.00 0.00 C ATOM 752 O ASP A 53 -7.703 -1.152 -11.099 1.00 0.00 O ATOM 753 CB ASP A 53 -6.758 -3.683 -13.071 1.00 0.00 C ATOM 754 CG ASP A 53 -7.607 -3.127 -14.197 1.00 0.00 C ATOM 755 OD1 ASP A 53 -8.541 -2.350 -13.909 1.00 0.00 O ATOM 756 OD2 ASP A 53 -7.336 -3.467 -15.368 1.00 0.00 O ATOM 0 H ASP A 53 -4.581 -3.972 -11.955 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.968 -1.700 -12.832 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.969 -4.308 -13.489 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.372 -4.325 -12.440 1.00 0.00 H new ATOM 761 N ILE A 54 -7.162 -3.082 -10.077 1.00 0.00 N ATOM 762 CA ILE A 54 -8.027 -2.843 -8.928 1.00 0.00 C ATOM 763 C ILE A 54 -7.307 -3.161 -7.622 1.00 0.00 C ATOM 764 O ILE A 54 -7.227 -4.320 -7.212 1.00 0.00 O ATOM 765 CB ILE A 54 -9.316 -3.683 -9.009 1.00 0.00 C ATOM 766 CG1 ILE A 54 -10.001 -3.476 -10.361 1.00 0.00 C ATOM 767 CG2 ILE A 54 -10.257 -3.319 -7.871 1.00 0.00 C ATOM 768 CD1 ILE A 54 -11.312 -4.219 -10.494 1.00 0.00 C ATOM 0 H ILE A 54 -6.647 -3.961 -10.041 1.00 0.00 H new ATOM 0 HA ILE A 54 -8.291 -1.786 -8.946 1.00 0.00 H new ATOM 0 HB ILE A 54 -9.053 -4.736 -8.914 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -10.180 -2.411 -10.509 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -9.327 -3.800 -11.154 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -11.163 -3.921 -7.942 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -9.766 -3.513 -6.917 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -10.517 -2.263 -7.938 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -11.741 -4.026 -11.477 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -11.137 -5.289 -10.378 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -12.003 -3.878 -9.723 1.00 0.00 H new ATOM 780 N TYR A 55 -6.787 -2.126 -6.973 1.00 0.00 N ATOM 781 CA TYR A 55 -6.073 -2.296 -5.713 1.00 0.00 C ATOM 782 C TYR A 55 -7.034 -2.663 -4.587 1.00 0.00 C ATOM 783 O TYR A 55 -8.103 -2.068 -4.448 1.00 0.00 O ATOM 784 CB TYR A 55 -5.317 -1.015 -5.355 1.00 0.00 C ATOM 785 CG TYR A 55 -5.090 -0.840 -3.870 1.00 0.00 C ATOM 786 CD1 TYR A 55 -4.517 -1.853 -3.111 1.00 0.00 C ATOM 787 CD2 TYR A 55 -5.448 0.338 -3.227 1.00 0.00 C ATOM 788 CE1 TYR A 55 -4.308 -1.698 -1.754 1.00 0.00 C ATOM 789 CE2 TYR A 55 -5.242 0.502 -1.871 1.00 0.00 C ATOM 790 CZ TYR A 55 -4.673 -0.518 -1.139 1.00 0.00 C ATOM 791 OH TYR A 55 -4.466 -0.359 0.212 1.00 0.00 O ATOM 0 H TYR A 55 -6.846 -1.161 -7.298 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.359 -3.110 -5.837 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -4.353 -1.018 -5.863 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -5.874 -0.157 -5.732 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -4.230 -2.777 -3.590 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.895 1.139 -3.797 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.862 -2.495 -1.178 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -5.525 1.425 -1.387 1.00 0.00 H new ATOM 0 HH TYR A 55 -4.904 0.464 0.515 1.00 0.00 H new ATOM 801 N HIS A 56 -6.646 -3.649 -3.784 1.00 0.00 N ATOM 802 CA HIS A 56 -7.472 -4.097 -2.668 1.00 0.00 C ATOM 803 C HIS A 56 -6.774 -3.837 -1.337 1.00 0.00 C ATOM 804 O HIS A 56 -5.762 -4.464 -1.021 1.00 0.00 O ATOM 805 CB HIS A 56 -7.791 -5.586 -2.808 1.00 0.00 C ATOM 806 CG HIS A 56 -8.831 -5.881 -3.844 1.00 0.00 C ATOM 807 ND1 HIS A 56 -9.463 -7.102 -3.950 1.00 0.00 N ATOM 808 CD2 HIS A 56 -9.350 -5.104 -4.824 1.00 0.00 C ATOM 809 CE1 HIS A 56 -10.325 -7.064 -4.951 1.00 0.00 C ATOM 810 NE2 HIS A 56 -10.276 -5.862 -5.497 1.00 0.00 N ATOM 0 H HIS A 56 -5.765 -4.153 -3.885 1.00 0.00 H new ATOM 0 HA HIS A 56 -8.403 -3.530 -2.686 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.876 -6.123 -3.060 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -8.130 -5.969 -1.845 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -9.085 -4.079 -5.037 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -10.961 -7.877 -5.269 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -10.835 -5.548 -6.290 1.00 0.00 H new ATOM 819 N CYS A 57 -7.319 -2.907 -0.560 1.00 0.00 N ATOM 820 CA CYS A 57 -6.749 -2.563 0.737 1.00 0.00 C ATOM 821 C CYS A 57 -6.589 -3.805 1.608 1.00 0.00 C ATOM 822 O CYS A 57 -7.263 -4.818 1.419 1.00 0.00 O ATOM 823 CB CYS A 57 -7.633 -1.537 1.450 1.00 0.00 C ATOM 824 SG CYS A 57 -9.132 -2.245 2.206 1.00 0.00 S ATOM 0 H CYS A 57 -8.155 -2.378 -0.806 1.00 0.00 H new ATOM 0 HA CYS A 57 -5.763 -2.129 0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -7.046 -1.044 2.225 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -7.928 -0.768 0.736 1.00 0.00 H new ATOM 0 HG CYS A 57 -9.836 -2.846 1.293 1.00 0.00 H new ATOM 829 N PRO A 58 -5.675 -3.727 2.587 1.00 0.00 N ATOM 830 CA PRO A 58 -5.405 -4.836 3.508 1.00 0.00 C ATOM 831 C PRO A 58 -6.559 -5.083 4.472 1.00 0.00 C ATOM 832 O PRO A 58 -6.454 -5.903 5.384 1.00 0.00 O ATOM 833 CB PRO A 58 -4.162 -4.369 4.270 1.00 0.00 C ATOM 834 CG PRO A 58 -4.210 -2.881 4.198 1.00 0.00 C ATOM 835 CD PRO A 58 -4.835 -2.551 2.871 1.00 0.00 C ATOM 0 HA PRO A 58 -5.269 -5.780 2.980 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -4.177 -4.716 5.303 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -3.250 -4.758 3.817 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -4.797 -2.469 5.019 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -3.210 -2.454 4.275 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -5.427 -1.637 2.922 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -4.081 -2.400 2.098 1.00 0.00 H new ATOM 843 N ASP A 59 -7.661 -4.369 4.264 1.00 0.00 N ATOM 844 CA ASP A 59 -8.836 -4.513 5.115 1.00 0.00 C ATOM 845 C ASP A 59 -9.930 -5.302 4.402 1.00 0.00 C ATOM 846 O ASP A 59 -10.752 -5.961 5.040 1.00 0.00 O ATOM 847 CB ASP A 59 -9.367 -3.138 5.524 1.00 0.00 C ATOM 848 CG ASP A 59 -10.060 -3.162 6.873 1.00 0.00 C ATOM 849 OD1 ASP A 59 -9.670 -3.989 7.724 1.00 0.00 O ATOM 850 OD2 ASP A 59 -10.992 -2.356 7.076 1.00 0.00 O ATOM 0 H ASP A 59 -7.764 -3.686 3.514 1.00 0.00 H new ATOM 0 HA ASP A 59 -8.541 -5.062 6.010 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -8.541 -2.428 5.556 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -10.065 -2.781 4.767 1.00 0.00 H new ATOM 855 N CYS A 60 -9.935 -5.229 3.075 1.00 0.00 N ATOM 856 CA CYS A 60 -10.928 -5.935 2.274 1.00 0.00 C ATOM 857 C CYS A 60 -10.380 -7.271 1.781 1.00 0.00 C ATOM 858 O CYS A 60 -11.129 -8.228 1.593 1.00 0.00 O ATOM 859 CB CYS A 60 -11.357 -5.076 1.083 1.00 0.00 C ATOM 860 SG CYS A 60 -12.024 -3.445 1.544 1.00 0.00 S ATOM 0 H CYS A 60 -9.262 -4.688 2.532 1.00 0.00 H new ATOM 0 HA CYS A 60 -11.796 -6.129 2.905 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -10.500 -4.933 0.424 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -12.111 -5.617 0.512 1.00 0.00 H new ATOM 0 HG CYS A 60 -11.139 -2.795 2.239 1.00 0.00 H new ATOM 865 N GLU A 61 -9.068 -7.325 1.574 1.00 0.00 N ATOM 866 CA GLU A 61 -8.420 -8.543 1.102 1.00 0.00 C ATOM 867 C GLU A 61 -8.724 -9.716 2.030 1.00 0.00 C ATOM 868 O GLU A 61 -8.699 -10.874 1.613 1.00 0.00 O ATOM 869 CB GLU A 61 -6.907 -8.337 1.003 1.00 0.00 C ATOM 870 CG GLU A 61 -6.127 -9.628 0.820 1.00 0.00 C ATOM 871 CD GLU A 61 -4.673 -9.495 1.231 1.00 0.00 C ATOM 872 OE1 GLU A 61 -4.049 -8.473 0.876 1.00 0.00 O ATOM 873 OE2 GLU A 61 -4.160 -10.412 1.906 1.00 0.00 O ATOM 0 H GLU A 61 -8.434 -6.541 1.725 1.00 0.00 H new ATOM 0 HA GLU A 61 -8.814 -8.773 0.112 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -6.693 -7.672 0.166 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.557 -7.836 1.906 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -6.596 -10.418 1.407 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -6.179 -9.934 -0.225 1.00 0.00 H new ATOM 880 N ALA A 62 -9.012 -9.407 3.290 1.00 0.00 N ATOM 881 CA ALA A 62 -9.323 -10.434 4.277 1.00 0.00 C ATOM 882 C ALA A 62 -10.690 -11.055 4.010 1.00 0.00 C ATOM 883 O ALA A 62 -11.078 -12.027 4.658 1.00 0.00 O ATOM 884 CB ALA A 62 -9.271 -9.849 5.681 1.00 0.00 C ATOM 0 H ALA A 62 -9.036 -8.454 3.652 1.00 0.00 H new ATOM 0 HA ALA A 62 -8.574 -11.221 4.196 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -9.505 -10.627 6.408 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.272 -9.459 5.876 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -9.999 -9.042 5.766 1.00 0.00 H new ATOM 890 N VAL A 63 -11.416 -10.487 3.052 1.00 0.00 N ATOM 891 CA VAL A 63 -12.740 -10.986 2.700 1.00 0.00 C ATOM 892 C VAL A 63 -12.847 -11.252 1.203 1.00 0.00 C ATOM 893 O VAL A 63 -13.241 -12.339 0.781 1.00 0.00 O ATOM 894 CB VAL A 63 -13.843 -9.993 3.114 1.00 0.00 C ATOM 895 CG1 VAL A 63 -15.219 -10.612 2.921 1.00 0.00 C ATOM 896 CG2 VAL A 63 -13.646 -9.550 4.555 1.00 0.00 C ATOM 0 H VAL A 63 -11.110 -9.682 2.506 1.00 0.00 H new ATOM 0 HA VAL A 63 -12.880 -11.921 3.243 1.00 0.00 H new ATOM 0 HB VAL A 63 -13.774 -9.113 2.475 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -15.985 -9.896 3.219 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -15.356 -10.875 1.872 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -15.303 -11.509 3.534 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -14.434 -8.849 4.831 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -13.687 -10.419 5.212 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -12.676 -9.064 4.657 1.00 0.00 H new ATOM 906 N PHE A 64 -12.492 -10.252 0.403 1.00 0.00 N ATOM 907 CA PHE A 64 -12.548 -10.377 -1.049 1.00 0.00 C ATOM 908 C PHE A 64 -11.375 -11.204 -1.569 1.00 0.00 C ATOM 909 O PHE A 64 -11.559 -12.146 -2.339 1.00 0.00 O ATOM 910 CB PHE A 64 -12.540 -8.993 -1.702 1.00 0.00 C ATOM 911 CG PHE A 64 -13.879 -8.313 -1.681 1.00 0.00 C ATOM 912 CD1 PHE A 64 -14.284 -7.587 -0.572 1.00 0.00 C ATOM 913 CD2 PHE A 64 -14.733 -8.400 -2.769 1.00 0.00 C ATOM 914 CE1 PHE A 64 -15.516 -6.959 -0.550 1.00 0.00 C ATOM 915 CE2 PHE A 64 -15.965 -7.774 -2.752 1.00 0.00 C ATOM 916 CZ PHE A 64 -16.357 -7.054 -1.640 1.00 0.00 C ATOM 0 H PHE A 64 -12.162 -9.346 0.736 1.00 0.00 H new ATOM 0 HA PHE A 64 -13.475 -10.889 -1.309 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -11.813 -8.363 -1.190 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -12.206 -9.089 -2.735 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.630 -7.511 0.284 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -14.432 -8.963 -3.640 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -15.820 -6.395 0.319 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -16.621 -7.848 -3.607 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.320 -6.566 -1.624 1.00 0.00 H new ATOM 926 N GLY A 65 -10.169 -10.843 -1.142 1.00 0.00 N ATOM 927 CA GLY A 65 -8.984 -11.560 -1.575 1.00 0.00 C ATOM 928 C GLY A 65 -7.904 -10.634 -2.099 1.00 0.00 C ATOM 929 O GLY A 65 -7.764 -9.494 -1.654 1.00 0.00 O ATOM 0 H GLY A 65 -9.991 -10.067 -0.504 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.588 -12.139 -0.740 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -9.258 -12.271 -2.354 1.00 0.00 H new ATOM 933 N PRO A 66 -7.117 -11.125 -3.067 1.00 0.00 N ATOM 934 CA PRO A 66 -6.029 -10.349 -3.672 1.00 0.00 C ATOM 935 C PRO A 66 -6.546 -9.205 -4.538 1.00 0.00 C ATOM 936 O PRO A 66 -7.751 -9.062 -4.740 1.00 0.00 O ATOM 937 CB PRO A 66 -5.295 -11.381 -4.532 1.00 0.00 C ATOM 938 CG PRO A 66 -6.321 -12.414 -4.845 1.00 0.00 C ATOM 939 CD PRO A 66 -7.227 -12.474 -3.646 1.00 0.00 C ATOM 0 HA PRO A 66 -5.399 -9.874 -2.920 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -4.899 -10.929 -5.441 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -4.449 -11.813 -3.996 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -6.879 -12.150 -5.743 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -5.856 -13.382 -5.032 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -8.253 -12.707 -3.929 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -6.909 -13.241 -2.940 1.00 0.00 H new ATOM 947 N SER A 67 -5.625 -8.392 -5.047 1.00 0.00 N ATOM 948 CA SER A 67 -5.988 -7.258 -5.888 1.00 0.00 C ATOM 949 C SER A 67 -5.875 -7.619 -7.366 1.00 0.00 C ATOM 950 O SER A 67 -4.955 -8.330 -7.773 1.00 0.00 O ATOM 951 CB SER A 67 -5.093 -6.057 -5.575 1.00 0.00 C ATOM 952 OG SER A 67 -3.730 -6.359 -5.818 1.00 0.00 O ATOM 0 H SER A 67 -4.623 -8.498 -4.891 1.00 0.00 H new ATOM 0 HA SER A 67 -7.024 -6.996 -5.674 1.00 0.00 H new ATOM 0 HB2 SER A 67 -5.395 -5.206 -6.186 1.00 0.00 H new ATOM 0 HB3 SER A 67 -5.224 -5.764 -4.533 1.00 0.00 H new ATOM 0 HG SER A 67 -3.179 -5.575 -5.612 1.00 0.00 H new ATOM 958 N ILE A 68 -6.816 -7.125 -8.163 1.00 0.00 N ATOM 959 CA ILE A 68 -6.822 -7.394 -9.595 1.00 0.00 C ATOM 960 C ILE A 68 -5.639 -6.724 -10.286 1.00 0.00 C ATOM 961 O ILE A 68 -5.085 -5.747 -9.782 1.00 0.00 O ATOM 962 CB ILE A 68 -8.128 -6.911 -10.254 1.00 0.00 C ATOM 963 CG1 ILE A 68 -9.336 -7.357 -9.428 1.00 0.00 C ATOM 964 CG2 ILE A 68 -8.229 -7.436 -11.678 1.00 0.00 C ATOM 965 CD1 ILE A 68 -9.455 -8.859 -9.294 1.00 0.00 C ATOM 0 H ILE A 68 -7.584 -6.536 -7.841 1.00 0.00 H new ATOM 0 HA ILE A 68 -6.744 -8.475 -9.713 1.00 0.00 H new ATOM 0 HB ILE A 68 -8.119 -5.822 -10.290 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -9.269 -6.916 -8.434 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -10.244 -6.968 -9.888 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -9.157 -7.086 -12.130 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -7.382 -7.073 -12.261 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -8.220 -8.526 -11.665 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -10.333 -9.103 -8.696 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -9.554 -9.306 -10.283 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -8.563 -9.252 -8.806 1.00 0.00 H new ATOM 977 N MET A 69 -5.258 -7.254 -11.444 1.00 0.00 N ATOM 978 CA MET A 69 -4.143 -6.705 -12.205 1.00 0.00 C ATOM 979 C MET A 69 -4.551 -6.437 -13.650 1.00 0.00 C ATOM 980 O MET A 69 -5.274 -7.226 -14.259 1.00 0.00 O ATOM 981 CB MET A 69 -2.951 -7.664 -12.169 1.00 0.00 C ATOM 982 CG MET A 69 -2.318 -7.794 -10.793 1.00 0.00 C ATOM 983 SD MET A 69 -0.553 -8.153 -10.872 1.00 0.00 S ATOM 984 CE MET A 69 0.091 -6.569 -11.405 1.00 0.00 C ATOM 0 H MET A 69 -5.705 -8.063 -11.875 1.00 0.00 H new ATOM 0 HA MET A 69 -3.853 -5.760 -11.746 1.00 0.00 H new ATOM 0 HB2 MET A 69 -3.277 -8.649 -12.505 1.00 0.00 H new ATOM 0 HB3 MET A 69 -2.196 -7.320 -12.876 1.00 0.00 H new ATOM 0 HG2 MET A 69 -2.472 -6.869 -10.238 1.00 0.00 H new ATOM 0 HG3 MET A 69 -2.822 -8.586 -10.239 1.00 0.00 H new ATOM 0 HE1 MET A 69 1.157 -6.516 -11.182 1.00 0.00 H new ATOM 0 HE2 MET A 69 -0.061 -6.457 -12.479 1.00 0.00 H new ATOM 0 HE3 MET A 69 -0.430 -5.769 -10.880 1.00 0.00 H new ATOM 994 N LYS A 70 -4.084 -5.318 -14.195 1.00 0.00 N ATOM 995 CA LYS A 70 -4.399 -4.946 -15.569 1.00 0.00 C ATOM 996 C LYS A 70 -3.874 -5.990 -16.549 1.00 0.00 C ATOM 997 O LYS A 70 -3.116 -6.882 -16.173 1.00 0.00 O ATOM 998 CB LYS A 70 -3.801 -3.576 -15.897 1.00 0.00 C ATOM 999 CG LYS A 70 -4.337 -2.453 -15.025 1.00 0.00 C ATOM 1000 CD LYS A 70 -4.246 -1.109 -15.728 1.00 0.00 C ATOM 1001 CE LYS A 70 -4.190 0.038 -14.732 1.00 0.00 C ATOM 1002 NZ LYS A 70 -4.145 1.362 -15.412 1.00 0.00 N ATOM 0 H LYS A 70 -3.486 -4.653 -13.705 1.00 0.00 H new ATOM 0 HA LYS A 70 -5.483 -4.895 -15.667 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -2.718 -3.626 -15.786 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -4.003 -3.341 -16.942 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -5.375 -2.658 -14.763 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -3.775 -2.415 -14.092 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -3.358 -1.087 -16.360 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -5.107 -0.981 -16.384 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -5.062 -0.005 -14.079 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -3.311 -0.074 -14.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -4.107 2.118 -14.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -3.300 1.414 -16.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -4.996 1.481 -15.997 1.00 0.00 H new