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 -146:sc= -0.278 USER MOD Set 1.2: A 33 CYS SG : rot 127:sc= -0.545 USER MOD Set 1.3: A 57 CYS SG : rot -56:sc= 0.954 USER MOD Set 1.4: A 60 CYS SG : rot 58:sc= 1.64 USER MOD Set 2.1: A 15 CYS SG : rot -81:sc= 0.844 USER MOD Set 2.2: A 17 CYS SG : rot -69:sc= -1.88 USER MOD Set 2.3: A 22 ASN : amide:sc= -0.0134 K(o=-5.4,f=-6.5) USER MOD Set 2.4: A 38 HIS : no HE2:sc= -4.04 X(o=-5.4,f=-5.6!) USER MOD Set 2.5: A 41 CYS SG : rot 165:sc= -0.277 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN :FLIP amide:sc= -2.43 F(o=-4.3!,f=-2.4) USER MOD Single : A 21 TYR OH : rot 165:sc= -0.685 USER MOD Single : A 24 ASN : amide:sc= -0.0976 X(o=-0.098,f=-0.098) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 MET CE :methyl 172:sc= -0.532 (180deg=-0.71) USER MOD Single : A 34 GLN : amide:sc= -0.15 K(o=-0.15,f=-1.5!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.337 X(o=-0.34,f=0) USER MOD Single : A 55 TYR OH : rot 170:sc= -1.66! USER MOD Single : A 56 HIS : no HD1:sc= -4.14 K(o=-4.1,f=-5.7!) USER MOD Single : A 67 SER OG : rot 167:sc= -0.0444 USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -10.173 14.533 5.744 1.00 0.00 N ATOM 129 CA PRO A 12 -10.216 13.327 6.575 1.00 0.00 C ATOM 130 C PRO A 12 -9.135 12.321 6.195 1.00 0.00 C ATOM 131 O PRO A 12 -8.586 12.372 5.094 1.00 0.00 O ATOM 132 CB PRO A 12 -11.606 12.750 6.292 1.00 0.00 C ATOM 133 CG PRO A 12 -11.960 13.262 4.939 1.00 0.00 C ATOM 134 CD PRO A 12 -11.325 14.621 4.831 1.00 0.00 C ATOM 0 HA PRO A 12 -10.038 13.551 7.627 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.594 11.660 6.312 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.329 13.075 7.040 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.590 12.595 4.160 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -13.041 13.326 4.816 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.013 14.838 3.810 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.014 15.411 5.129 1.00 0.00 H new ATOM 142 N VAL A 13 -8.834 11.408 7.112 1.00 0.00 N ATOM 143 CA VAL A 13 -7.819 10.389 6.872 1.00 0.00 C ATOM 144 C VAL A 13 -8.405 9.193 6.130 1.00 0.00 C ATOM 145 O VAL A 13 -9.617 8.973 6.145 1.00 0.00 O ATOM 146 CB VAL A 13 -7.189 9.902 8.191 1.00 0.00 C ATOM 147 CG1 VAL A 13 -6.476 11.045 8.896 1.00 0.00 C ATOM 148 CG2 VAL A 13 -8.249 9.287 9.092 1.00 0.00 C ATOM 0 H VAL A 13 -9.279 11.353 8.028 1.00 0.00 H new ATOM 0 HA VAL A 13 -7.046 10.851 6.258 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.451 9.134 7.959 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.037 10.682 9.826 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.689 11.435 8.251 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.190 11.838 9.117 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.787 8.948 10.019 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -9.012 10.032 9.318 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.710 8.439 8.585 1.00 0.00 H new ATOM 158 N TYR A 14 -7.539 8.424 5.481 1.00 0.00 N ATOM 159 CA TYR A 14 -7.971 7.250 4.731 1.00 0.00 C ATOM 160 C TYR A 14 -7.083 6.049 5.040 1.00 0.00 C ATOM 161 O TYR A 14 -7.559 4.917 5.132 1.00 0.00 O ATOM 162 CB TYR A 14 -7.948 7.542 3.229 1.00 0.00 C ATOM 163 CG TYR A 14 -8.417 8.936 2.876 1.00 0.00 C ATOM 164 CD1 TYR A 14 -7.547 10.017 2.927 1.00 0.00 C ATOM 165 CD2 TYR A 14 -9.731 9.170 2.490 1.00 0.00 C ATOM 166 CE1 TYR A 14 -7.972 11.292 2.606 1.00 0.00 C ATOM 167 CE2 TYR A 14 -10.165 10.441 2.166 1.00 0.00 C ATOM 168 CZ TYR A 14 -9.281 11.499 2.226 1.00 0.00 C ATOM 169 OH TYR A 14 -9.708 12.767 1.904 1.00 0.00 O ATOM 0 H TYR A 14 -6.533 8.592 5.459 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.991 7.012 5.033 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.933 7.404 2.856 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -8.578 6.815 2.716 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.520 9.859 3.223 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -10.425 8.344 2.442 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.282 12.122 2.653 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -11.190 10.606 1.868 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.656 12.740 1.657 1.00 0.00 H new ATOM 179 N CYS A 15 -5.788 6.303 5.200 1.00 0.00 N ATOM 180 CA CYS A 15 -4.832 5.245 5.499 1.00 0.00 C ATOM 181 C CYS A 15 -4.969 4.781 6.946 1.00 0.00 C ATOM 182 O CYS A 15 -5.736 5.351 7.723 1.00 0.00 O ATOM 183 CB CYS A 15 -3.404 5.731 5.241 1.00 0.00 C ATOM 184 SG CYS A 15 -2.199 4.391 4.976 1.00 0.00 S ATOM 0 H CYS A 15 -5.377 7.234 5.127 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.046 4.401 4.843 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.406 6.382 4.367 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.079 6.335 6.088 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.824 3.911 6.125 1.00 0.00 H new ATOM 189 N LEU A 16 -4.219 3.744 7.303 1.00 0.00 N ATOM 190 CA LEU A 16 -4.256 3.202 8.657 1.00 0.00 C ATOM 191 C LEU A 16 -3.455 4.078 9.615 1.00 0.00 C ATOM 192 O LEU A 16 -3.757 4.152 10.806 1.00 0.00 O ATOM 193 CB LEU A 16 -3.707 1.775 8.672 1.00 0.00 C ATOM 194 CG LEU A 16 -4.076 0.901 7.473 1.00 0.00 C ATOM 195 CD1 LEU A 16 -2.971 -0.102 7.183 1.00 0.00 C ATOM 196 CD2 LEU A 16 -5.396 0.186 7.720 1.00 0.00 C ATOM 0 H LEU A 16 -3.578 3.262 6.673 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.294 3.188 8.988 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.620 1.826 8.738 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.059 1.281 9.578 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.192 1.545 6.601 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.252 -0.715 6.327 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.046 0.430 6.961 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.822 -0.741 8.053 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.643 -0.431 6.856 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.308 -0.446 8.604 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.185 0.922 7.877 1.00 0.00 H new ATOM 208 N CYS A 17 -2.432 4.742 9.087 1.00 0.00 N ATOM 209 CA CYS A 17 -1.587 5.614 9.893 1.00 0.00 C ATOM 210 C CYS A 17 -2.384 6.802 10.426 1.00 0.00 C ATOM 211 O CYS A 17 -1.877 7.596 11.218 1.00 0.00 O ATOM 212 CB CYS A 17 -0.398 6.112 9.069 1.00 0.00 C ATOM 213 SG CYS A 17 -0.840 6.687 7.398 1.00 0.00 S ATOM 0 H CYS A 17 -2.168 4.692 8.103 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.216 5.037 10.740 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.086 6.928 9.606 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.333 5.308 8.983 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.205 5.672 6.672 1.00 0.00 H new ATOM 218 N ARG A 18 -3.632 6.915 9.985 1.00 0.00 N ATOM 219 CA ARG A 18 -4.498 8.006 10.416 1.00 0.00 C ATOM 220 C ARG A 18 -4.043 9.332 9.814 1.00 0.00 C ATOM 221 O ARG A 18 -4.035 10.360 10.490 1.00 0.00 O ATOM 222 CB ARG A 18 -4.510 8.104 11.943 1.00 0.00 C ATOM 223 CG ARG A 18 -4.722 6.768 12.637 1.00 0.00 C ATOM 224 CD ARG A 18 -6.033 6.123 12.215 1.00 0.00 C ATOM 225 NE ARG A 18 -6.581 5.263 13.260 1.00 0.00 N ATOM 226 CZ ARG A 18 -7.874 4.980 13.376 1.00 0.00 C ATOM 227 NH1 ARG A 18 -8.746 5.486 12.516 1.00 0.00 N ATOM 228 NH2 ARG A 18 -8.296 4.190 14.355 1.00 0.00 N ATOM 0 H ARG A 18 -4.066 6.265 9.330 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.508 7.795 10.065 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.566 8.532 12.279 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.299 8.792 12.248 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.894 6.099 12.402 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.718 6.913 13.717 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.757 6.900 11.969 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.874 5.537 11.310 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.936 4.857 13.938 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.425 6.094 11.763 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.738 5.267 12.607 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.628 3.800 15.019 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.289 3.973 14.443 1.00 0.00 H new ATOM 242 N GLN A 19 -3.665 9.299 8.540 1.00 0.00 N ATOM 243 CA GLN A 19 -3.208 10.498 7.849 1.00 0.00 C ATOM 244 C GLN A 19 -4.125 10.834 6.677 1.00 0.00 C ATOM 245 O GLN A 19 -4.714 9.956 6.047 1.00 0.00 O ATOM 246 CB GLN A 19 -1.773 10.310 7.352 1.00 0.00 C ATOM 247 CG GLN A 19 -0.793 9.934 8.451 1.00 0.00 C ATOM 248 CD GLN A 19 -0.951 10.789 9.692 1.00 0.00 C ATOM 249 OE1 GLN A 19 -1.608 10.244 10.708 1.00 0.00 O flip ATOM 250 NE2 GLN A 19 -0.487 11.929 9.737 1.00 0.00 N flip ATOM 0 H GLN A 19 -3.666 8.456 7.966 1.00 0.00 H new ATOM 0 HA GLN A 19 -3.234 11.327 8.556 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.761 9.535 6.586 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -1.438 11.232 6.878 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -0.935 8.886 8.716 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.225 10.032 8.074 1.00 0.00 H new ATOM 0 HE21 GLN A 19 0.011 12.309 8.932 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.601 12.493 10.579 1.00 0.00 H new ATOM 259 N PRO A 20 -4.249 12.135 6.377 1.00 0.00 N ATOM 260 CA PRO A 20 -5.093 12.617 5.279 1.00 0.00 C ATOM 261 C PRO A 20 -4.526 12.255 3.910 1.00 0.00 C ATOM 262 O PRO A 20 -5.206 11.637 3.090 1.00 0.00 O ATOM 263 CB PRO A 20 -5.095 14.135 5.472 1.00 0.00 C ATOM 264 CG PRO A 20 -3.827 14.426 6.199 1.00 0.00 C ATOM 265 CD PRO A 20 -3.576 13.237 7.085 1.00 0.00 C ATOM 0 HA PRO A 20 -6.087 12.170 5.303 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.131 14.656 4.515 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.963 14.460 6.045 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -3.002 14.574 5.502 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -3.915 15.339 6.787 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.510 13.045 7.207 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.989 13.385 8.083 1.00 0.00 H new ATOM 273 N TYR A 21 -3.278 12.642 3.671 1.00 0.00 N ATOM 274 CA TYR A 21 -2.621 12.360 2.400 1.00 0.00 C ATOM 275 C TYR A 21 -1.167 12.821 2.425 1.00 0.00 C ATOM 276 O TYR A 21 -0.849 13.878 2.968 1.00 0.00 O ATOM 277 CB TYR A 21 -3.366 13.045 1.253 1.00 0.00 C ATOM 278 CG TYR A 21 -2.627 12.993 -0.065 1.00 0.00 C ATOM 279 CD1 TYR A 21 -2.403 11.784 -0.712 1.00 0.00 C ATOM 280 CD2 TYR A 21 -2.153 14.154 -0.664 1.00 0.00 C ATOM 281 CE1 TYR A 21 -1.728 11.732 -1.916 1.00 0.00 C ATOM 282 CE2 TYR A 21 -1.478 14.112 -1.869 1.00 0.00 C ATOM 283 CZ TYR A 21 -1.268 12.898 -2.490 1.00 0.00 C ATOM 284 OH TYR A 21 -0.596 12.851 -3.690 1.00 0.00 O ATOM 0 H TYR A 21 -2.701 13.152 4.340 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.639 11.282 2.242 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.342 12.574 1.132 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.546 14.087 1.518 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.763 10.869 -0.266 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -2.315 15.105 -0.179 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.562 10.783 -2.405 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.117 15.024 -2.322 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.551 13.751 -4.075 1.00 0.00 H new ATOM 294 N ASN A 22 -0.289 12.019 1.831 1.00 0.00 N ATOM 295 CA ASN A 22 1.132 12.344 1.784 1.00 0.00 C ATOM 296 C ASN A 22 1.665 12.250 0.357 1.00 0.00 C ATOM 297 O ASN A 22 2.254 11.241 -0.031 1.00 0.00 O ATOM 298 CB ASN A 22 1.922 11.405 2.698 1.00 0.00 C ATOM 299 CG ASN A 22 1.552 11.575 4.159 1.00 0.00 C ATOM 300 OD1 ASN A 22 1.058 12.626 4.568 1.00 0.00 O ATOM 301 ND2 ASN A 22 1.792 10.539 4.954 1.00 0.00 N ATOM 0 H ASN A 22 -0.536 11.140 1.376 1.00 0.00 H new ATOM 0 HA ASN A 22 1.256 13.369 2.133 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.741 10.373 2.398 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.988 11.592 2.572 1.00 0.00 H new ATOM 0 HD21 ASN A 22 1.566 10.595 5.947 1.00 0.00 H new ATOM 0 HD22 ASN A 22 2.203 9.687 4.572 1.00 0.00 H new ATOM 308 N VAL A 23 1.454 13.308 -0.419 1.00 0.00 N ATOM 309 CA VAL A 23 1.914 13.346 -1.802 1.00 0.00 C ATOM 310 C VAL A 23 3.326 12.785 -1.927 1.00 0.00 C ATOM 311 O VAL A 23 3.645 12.089 -2.890 1.00 0.00 O ATOM 312 CB VAL A 23 1.891 14.780 -2.362 1.00 0.00 C ATOM 313 CG1 VAL A 23 2.744 15.702 -1.504 1.00 0.00 C ATOM 314 CG2 VAL A 23 2.364 14.795 -3.808 1.00 0.00 C ATOM 0 H VAL A 23 0.967 14.151 -0.113 1.00 0.00 H new ATOM 0 HA VAL A 23 1.228 12.727 -2.381 1.00 0.00 H new ATOM 0 HB VAL A 23 0.864 15.145 -2.336 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.716 16.711 -1.915 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.356 15.714 -0.486 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.773 15.342 -1.496 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.341 15.816 -4.188 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.383 14.411 -3.862 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.708 14.169 -4.412 1.00 0.00 H new ATOM 324 N ASN A 24 4.168 13.093 -0.946 1.00 0.00 N ATOM 325 CA ASN A 24 5.547 12.620 -0.946 1.00 0.00 C ATOM 326 C ASN A 24 5.601 11.100 -1.061 1.00 0.00 C ATOM 327 O ASN A 24 6.461 10.549 -1.749 1.00 0.00 O ATOM 328 CB ASN A 24 6.263 13.072 0.329 1.00 0.00 C ATOM 329 CG ASN A 24 6.130 14.563 0.569 1.00 0.00 C ATOM 330 OD1 ASN A 24 5.635 14.994 1.611 1.00 0.00 O ATOM 331 ND2 ASN A 24 6.573 15.360 -0.397 1.00 0.00 N ATOM 0 H ASN A 24 3.919 13.668 -0.141 1.00 0.00 H new ATOM 0 HA ASN A 24 6.052 13.050 -1.811 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.855 12.531 1.183 1.00 0.00 H new ATOM 0 HB3 ASN A 24 7.319 12.810 0.262 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.510 16.373 -0.292 1.00 0.00 H new ATOM 0 HD22 ASN A 24 6.976 14.959 -1.244 1.00 0.00 H new ATOM 338 N HIS A 25 4.676 10.427 -0.383 1.00 0.00 N ATOM 339 CA HIS A 25 4.617 8.970 -0.410 1.00 0.00 C ATOM 340 C HIS A 25 3.537 8.488 -1.374 1.00 0.00 C ATOM 341 O HIS A 25 2.436 9.038 -1.414 1.00 0.00 O ATOM 342 CB HIS A 25 4.348 8.424 0.992 1.00 0.00 C ATOM 343 CG HIS A 25 5.342 8.880 2.014 1.00 0.00 C ATOM 344 ND1 HIS A 25 4.981 9.514 3.185 1.00 0.00 N ATOM 345 CD2 HIS A 25 6.692 8.790 2.038 1.00 0.00 C ATOM 346 CE1 HIS A 25 6.067 9.796 3.883 1.00 0.00 C ATOM 347 NE2 HIS A 25 7.119 9.366 3.209 1.00 0.00 N ATOM 0 H HIS A 25 3.957 10.868 0.192 1.00 0.00 H new ATOM 0 HA HIS A 25 5.581 8.598 -0.757 1.00 0.00 H new ATOM 0 HB2 HIS A 25 3.350 8.730 1.306 1.00 0.00 H new ATOM 0 HB3 HIS A 25 4.351 7.335 0.955 1.00 0.00 H new ATOM 0 HD2 HIS A 25 7.318 8.347 1.277 1.00 0.00 H new ATOM 0 HE1 HIS A 25 6.091 10.293 4.841 1.00 0.00 H new ATOM 0 HE2 HIS A 25 8.090 9.449 3.510 1.00 0.00 H new ATOM 356 N PHE A 26 3.859 7.458 -2.149 1.00 0.00 N ATOM 357 CA PHE A 26 2.916 6.903 -3.113 1.00 0.00 C ATOM 358 C PHE A 26 1.631 6.456 -2.423 1.00 0.00 C ATOM 359 O PHE A 26 1.647 6.051 -1.260 1.00 0.00 O ATOM 360 CB PHE A 26 3.548 5.723 -3.854 1.00 0.00 C ATOM 361 CG PHE A 26 2.543 4.822 -4.514 1.00 0.00 C ATOM 362 CD1 PHE A 26 1.820 3.906 -3.769 1.00 0.00 C ATOM 363 CD2 PHE A 26 2.323 4.892 -5.880 1.00 0.00 C ATOM 364 CE1 PHE A 26 0.894 3.076 -4.373 1.00 0.00 C ATOM 365 CE2 PHE A 26 1.398 4.066 -6.490 1.00 0.00 C ATOM 366 CZ PHE A 26 0.684 3.155 -5.736 1.00 0.00 C ATOM 0 H PHE A 26 4.765 6.991 -2.128 1.00 0.00 H new ATOM 0 HA PHE A 26 2.668 7.684 -3.832 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.234 6.105 -4.610 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.142 5.139 -3.151 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.981 3.839 -2.703 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.881 5.600 -6.475 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.336 2.367 -3.780 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.234 4.133 -7.555 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.037 2.506 -6.211 1.00 0.00 H new ATOM 376 N MET A 27 0.520 6.532 -3.147 1.00 0.00 N ATOM 377 CA MET A 27 -0.774 6.135 -2.605 1.00 0.00 C ATOM 378 C MET A 27 -1.659 5.534 -3.693 1.00 0.00 C ATOM 379 O MET A 27 -1.414 5.732 -4.884 1.00 0.00 O ATOM 380 CB MET A 27 -1.475 7.336 -1.967 1.00 0.00 C ATOM 381 CG MET A 27 -0.996 7.640 -0.557 1.00 0.00 C ATOM 382 SD MET A 27 -2.074 6.941 0.709 1.00 0.00 S ATOM 383 CE MET A 27 -3.237 8.283 0.942 1.00 0.00 C ATOM 0 H MET A 27 0.489 6.865 -4.111 1.00 0.00 H new ATOM 0 HA MET A 27 -0.602 5.376 -1.841 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.316 8.214 -2.593 1.00 0.00 H new ATOM 0 HB3 MET A 27 -2.549 7.150 -1.945 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.012 7.247 -0.427 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.937 8.720 -0.422 1.00 0.00 H new ATOM 0 HE1 MET A 27 -4.049 7.952 1.589 1.00 0.00 H new ATOM 0 HE2 MET A 27 -2.728 9.130 1.402 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.643 8.585 -0.024 1.00 0.00 H new ATOM 393 N ILE A 28 -2.686 4.801 -3.277 1.00 0.00 N ATOM 394 CA ILE A 28 -3.606 4.174 -4.217 1.00 0.00 C ATOM 395 C ILE A 28 -5.045 4.266 -3.722 1.00 0.00 C ATOM 396 O ILE A 28 -5.308 4.796 -2.643 1.00 0.00 O ATOM 397 CB ILE A 28 -3.249 2.694 -4.451 1.00 0.00 C ATOM 398 CG1 ILE A 28 -2.231 2.222 -3.412 1.00 0.00 C ATOM 399 CG2 ILE A 28 -2.708 2.496 -5.859 1.00 0.00 C ATOM 400 CD1 ILE A 28 -2.844 1.900 -2.067 1.00 0.00 C ATOM 0 H ILE A 28 -2.902 4.627 -2.295 1.00 0.00 H new ATOM 0 HA ILE A 28 -3.513 4.715 -5.159 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.154 2.096 -4.343 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -1.721 1.336 -3.791 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.473 2.994 -3.281 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -2.460 1.445 -6.009 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -3.463 2.798 -6.585 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.812 3.103 -5.993 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -2.063 1.572 -1.381 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -3.329 2.790 -1.666 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -3.581 1.106 -2.184 1.00 0.00 H new ATOM 412 N GLU A 29 -5.974 3.746 -4.519 1.00 0.00 N ATOM 413 CA GLU A 29 -7.387 3.769 -4.160 1.00 0.00 C ATOM 414 C GLU A 29 -7.998 2.375 -4.265 1.00 0.00 C ATOM 415 O GLU A 29 -7.960 1.746 -5.323 1.00 0.00 O ATOM 416 CB GLU A 29 -8.149 4.741 -5.064 1.00 0.00 C ATOM 417 CG GLU A 29 -9.652 4.730 -4.838 1.00 0.00 C ATOM 418 CD GLU A 29 -10.367 3.728 -5.723 1.00 0.00 C ATOM 419 OE1 GLU A 29 -9.791 3.333 -6.758 1.00 0.00 O ATOM 420 OE2 GLU A 29 -11.503 3.338 -5.380 1.00 0.00 O ATOM 0 H GLU A 29 -5.773 3.304 -5.416 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.468 4.105 -3.126 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.772 5.750 -4.898 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.945 4.492 -6.105 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.857 4.497 -3.793 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.051 5.726 -5.027 1.00 0.00 H new ATOM 427 N CYS A 30 -8.560 1.897 -3.160 1.00 0.00 N ATOM 428 CA CYS A 30 -9.179 0.578 -3.125 1.00 0.00 C ATOM 429 C CYS A 30 -10.442 0.546 -3.981 1.00 0.00 C ATOM 430 O CYS A 30 -11.332 1.379 -3.823 1.00 0.00 O ATOM 431 CB CYS A 30 -9.516 0.187 -1.684 1.00 0.00 C ATOM 432 SG CYS A 30 -10.412 -1.391 -1.531 1.00 0.00 S ATOM 0 H CYS A 30 -8.599 2.404 -2.276 1.00 0.00 H new ATOM 0 HA CYS A 30 -8.467 -0.140 -3.532 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -8.591 0.124 -1.110 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -10.117 0.978 -1.235 1.00 0.00 H new ATOM 0 HG CYS A 30 -11.244 -1.323 -0.535 1.00 0.00 H new ATOM 437 N GLY A 31 -10.511 -0.424 -4.888 1.00 0.00 N ATOM 438 CA GLY A 31 -11.668 -0.547 -5.755 1.00 0.00 C ATOM 439 C GLY A 31 -12.793 -1.335 -5.113 1.00 0.00 C ATOM 440 O GLY A 31 -13.606 -1.948 -5.807 1.00 0.00 O ATOM 0 H GLY A 31 -9.787 -1.126 -5.038 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.029 0.448 -6.017 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -11.372 -1.034 -6.684 1.00 0.00 H new ATOM 444 N LEU A 32 -12.839 -1.321 -3.786 1.00 0.00 N ATOM 445 CA LEU A 32 -13.872 -2.042 -3.049 1.00 0.00 C ATOM 446 C LEU A 32 -14.597 -1.114 -2.080 1.00 0.00 C ATOM 447 O LEU A 32 -15.827 -1.069 -2.049 1.00 0.00 O ATOM 448 CB LEU A 32 -13.257 -3.216 -2.286 1.00 0.00 C ATOM 449 CG LEU A 32 -12.464 -4.220 -3.123 1.00 0.00 C ATOM 450 CD1 LEU A 32 -11.768 -5.231 -2.226 1.00 0.00 C ATOM 451 CD2 LEU A 32 -13.376 -4.924 -4.117 1.00 0.00 C ATOM 0 H LEU A 32 -12.174 -0.819 -3.198 1.00 0.00 H new ATOM 0 HA LEU A 32 -14.597 -2.424 -3.768 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.599 -2.817 -1.514 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.058 -3.751 -1.776 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.702 -3.677 -3.682 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -11.209 -5.937 -2.839 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.084 -4.712 -1.555 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -12.512 -5.770 -1.639 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.794 -5.635 -4.704 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.161 -5.455 -3.578 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.827 -4.187 -4.782 1.00 0.00 H new ATOM 463 N CYS A 33 -13.827 -0.373 -1.290 1.00 0.00 N ATOM 464 CA CYS A 33 -14.394 0.556 -0.321 1.00 0.00 C ATOM 465 C CYS A 33 -14.103 2.001 -0.716 1.00 0.00 C ATOM 466 O CYS A 33 -14.569 2.938 -0.068 1.00 0.00 O ATOM 467 CB CYS A 33 -13.834 0.275 1.075 1.00 0.00 C ATOM 468 SG CYS A 33 -12.017 0.349 1.175 1.00 0.00 S ATOM 0 H CYS A 33 -12.807 -0.398 -1.302 1.00 0.00 H new ATOM 0 HA CYS A 33 -15.474 0.412 -0.308 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -14.256 0.996 1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -14.165 -0.713 1.396 1.00 0.00 H new ATOM 0 HG CYS A 33 -11.668 1.159 2.130 1.00 0.00 H new ATOM 473 N GLN A 34 -13.329 2.171 -1.783 1.00 0.00 N ATOM 474 CA GLN A 34 -12.975 3.502 -2.264 1.00 0.00 C ATOM 475 C GLN A 34 -12.157 4.257 -1.223 1.00 0.00 C ATOM 476 O GLN A 34 -12.433 5.420 -0.925 1.00 0.00 O ATOM 477 CB GLN A 34 -14.237 4.294 -2.612 1.00 0.00 C ATOM 478 CG GLN A 34 -14.960 3.776 -3.844 1.00 0.00 C ATOM 479 CD GLN A 34 -15.737 4.861 -4.564 1.00 0.00 C ATOM 480 OE1 GLN A 34 -15.338 6.026 -4.571 1.00 0.00 O ATOM 481 NE2 GLN A 34 -16.853 4.483 -5.176 1.00 0.00 N ATOM 0 H GLN A 34 -12.935 1.405 -2.330 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.368 3.387 -3.162 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -14.919 4.266 -1.762 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -13.968 5.338 -2.771 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -14.234 3.338 -4.529 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -15.643 2.979 -3.551 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -17.146 3.507 -5.145 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -17.417 5.169 -5.678 1.00 0.00 H new ATOM 490 N ASP A 35 -11.149 3.590 -0.672 1.00 0.00 N ATOM 491 CA ASP A 35 -10.289 4.199 0.336 1.00 0.00 C ATOM 492 C ASP A 35 -8.871 4.380 -0.196 1.00 0.00 C ATOM 493 O ASP A 35 -8.524 3.857 -1.255 1.00 0.00 O ATOM 494 CB ASP A 35 -10.266 3.342 1.603 1.00 0.00 C ATOM 495 CG ASP A 35 -11.422 3.652 2.533 1.00 0.00 C ATOM 496 OD1 ASP A 35 -11.436 4.757 3.116 1.00 0.00 O ATOM 497 OD2 ASP A 35 -12.314 2.790 2.677 1.00 0.00 O ATOM 0 H ASP A 35 -10.907 2.627 -0.906 1.00 0.00 H new ATOM 0 HA ASP A 35 -10.695 5.181 0.578 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.299 2.288 1.326 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -9.326 3.504 2.130 1.00 0.00 H new ATOM 502 N TRP A 36 -8.057 5.125 0.544 1.00 0.00 N ATOM 503 CA TRP A 36 -6.677 5.376 0.145 1.00 0.00 C ATOM 504 C TRP A 36 -5.702 4.784 1.158 1.00 0.00 C ATOM 505 O TRP A 36 -6.046 4.587 2.323 1.00 0.00 O ATOM 506 CB TRP A 36 -6.432 6.878 0.000 1.00 0.00 C ATOM 507 CG TRP A 36 -7.076 7.471 -1.216 1.00 0.00 C ATOM 508 CD1 TRP A 36 -8.348 7.958 -1.315 1.00 0.00 C ATOM 509 CD2 TRP A 36 -6.480 7.636 -2.508 1.00 0.00 C ATOM 510 NE1 TRP A 36 -8.578 8.416 -2.590 1.00 0.00 N ATOM 511 CE2 TRP A 36 -7.448 8.230 -3.340 1.00 0.00 C ATOM 512 CE3 TRP A 36 -5.222 7.341 -3.041 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -7.195 8.533 -4.676 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -4.973 7.642 -4.366 1.00 0.00 C ATOM 515 CH2 TRP A 36 -5.955 8.234 -5.171 1.00 0.00 C ATOM 0 H TRP A 36 -8.329 5.565 1.423 1.00 0.00 H new ATOM 0 HA TRP A 36 -6.509 4.894 -0.818 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -6.809 7.387 0.887 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.358 7.061 -0.041 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -9.067 7.980 -0.510 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -9.450 8.828 -2.924 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -4.458 6.886 -2.428 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -7.951 8.988 -5.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -4.005 7.417 -4.789 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -5.729 8.459 -6.203 1.00 0.00 H new ATOM 526 N PHE A 37 -4.484 4.503 0.705 1.00 0.00 N ATOM 527 CA PHE A 37 -3.460 3.933 1.572 1.00 0.00 C ATOM 528 C PHE A 37 -2.072 4.107 0.961 1.00 0.00 C ATOM 529 O PHE A 37 -1.873 3.874 -0.231 1.00 0.00 O ATOM 530 CB PHE A 37 -3.738 2.449 1.819 1.00 0.00 C ATOM 531 CG PHE A 37 -5.117 2.178 2.348 1.00 0.00 C ATOM 532 CD1 PHE A 37 -6.208 2.149 1.494 1.00 0.00 C ATOM 533 CD2 PHE A 37 -5.323 1.951 3.700 1.00 0.00 C ATOM 534 CE1 PHE A 37 -7.479 1.900 1.978 1.00 0.00 C ATOM 535 CE2 PHE A 37 -6.591 1.701 4.189 1.00 0.00 C ATOM 536 CZ PHE A 37 -7.670 1.676 3.327 1.00 0.00 C ATOM 0 H PHE A 37 -4.183 4.661 -0.257 1.00 0.00 H new ATOM 0 HA PHE A 37 -3.489 4.464 2.524 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.601 1.902 0.886 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.004 2.063 2.526 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.064 2.323 0.438 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.483 1.970 4.379 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -8.321 1.881 1.302 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -6.738 1.525 5.244 1.00 0.00 H new ATOM 0 HZ PHE A 37 -8.662 1.481 3.708 1.00 0.00 H new ATOM 546 N HIS A 38 -1.116 4.520 1.788 1.00 0.00 N ATOM 547 CA HIS A 38 0.254 4.726 1.330 1.00 0.00 C ATOM 548 C HIS A 38 0.897 3.402 0.927 1.00 0.00 C ATOM 549 O HIS A 38 0.758 2.396 1.622 1.00 0.00 O ATOM 550 CB HIS A 38 1.084 5.397 2.424 1.00 0.00 C ATOM 551 CG HIS A 38 0.572 6.748 2.820 1.00 0.00 C ATOM 552 ND1 HIS A 38 0.011 7.008 4.052 1.00 0.00 N ATOM 553 CD2 HIS A 38 0.541 7.917 2.139 1.00 0.00 C ATOM 554 CE1 HIS A 38 -0.345 8.279 4.112 1.00 0.00 C ATOM 555 NE2 HIS A 38 -0.034 8.853 2.964 1.00 0.00 N ATOM 0 H HIS A 38 -1.265 4.718 2.777 1.00 0.00 H new ATOM 0 HA HIS A 38 0.225 5.377 0.456 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.101 4.752 3.303 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.114 5.494 2.080 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -0.110 6.326 4.800 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.901 8.083 1.134 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -0.811 8.766 4.956 1.00 0.00 H new ATOM 563 N GLY A 39 1.600 3.410 -0.201 1.00 0.00 N ATOM 564 CA GLY A 39 2.253 2.205 -0.677 1.00 0.00 C ATOM 565 C GLY A 39 3.190 1.607 0.354 1.00 0.00 C ATOM 566 O GLY A 39 3.460 0.407 0.335 1.00 0.00 O ATOM 0 H GLY A 39 1.729 4.230 -0.794 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.497 1.468 -0.947 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.813 2.433 -1.584 1.00 0.00 H new ATOM 570 N SER A 40 3.689 2.447 1.255 1.00 0.00 N ATOM 571 CA SER A 40 4.606 1.996 2.295 1.00 0.00 C ATOM 572 C SER A 40 3.847 1.321 3.433 1.00 0.00 C ATOM 573 O SER A 40 4.378 0.443 4.114 1.00 0.00 O ATOM 574 CB SER A 40 5.417 3.176 2.836 1.00 0.00 C ATOM 575 OG SER A 40 6.097 2.823 4.028 1.00 0.00 O ATOM 0 H SER A 40 3.474 3.444 1.286 1.00 0.00 H new ATOM 0 HA SER A 40 5.287 1.268 1.854 1.00 0.00 H new ATOM 0 HB2 SER A 40 6.137 3.501 2.085 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.754 4.020 3.028 1.00 0.00 H new ATOM 0 HG SER A 40 6.609 3.593 4.353 1.00 0.00 H new ATOM 581 N CYS A 41 2.602 1.738 3.634 1.00 0.00 N ATOM 582 CA CYS A 41 1.768 1.176 4.690 1.00 0.00 C ATOM 583 C CYS A 41 1.104 -0.118 4.227 1.00 0.00 C ATOM 584 O CYS A 41 0.864 -1.025 5.025 1.00 0.00 O ATOM 585 CB CYS A 41 0.700 2.185 5.116 1.00 0.00 C ATOM 586 SG CYS A 41 1.369 3.695 5.885 1.00 0.00 S ATOM 0 H CYS A 41 2.148 2.464 3.079 1.00 0.00 H new ATOM 0 HA CYS A 41 2.408 0.951 5.544 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.111 2.465 4.243 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.020 1.703 5.818 1.00 0.00 H new ATOM 0 HG CYS A 41 0.447 4.611 5.916 1.00 0.00 H new ATOM 591 N VAL A 42 0.811 -0.197 2.933 1.00 0.00 N ATOM 592 CA VAL A 42 0.178 -1.380 2.364 1.00 0.00 C ATOM 593 C VAL A 42 1.201 -2.274 1.673 1.00 0.00 C ATOM 594 O VAL A 42 1.032 -3.490 1.602 1.00 0.00 O ATOM 595 CB VAL A 42 -0.919 -0.997 1.352 1.00 0.00 C ATOM 596 CG1 VAL A 42 -2.024 -0.207 2.036 1.00 0.00 C ATOM 597 CG2 VAL A 42 -0.325 -0.207 0.196 1.00 0.00 C ATOM 0 H VAL A 42 1.002 0.544 2.259 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.275 -1.925 3.192 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.354 -1.912 0.951 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.790 0.055 1.306 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.468 -0.812 2.826 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.607 0.703 2.467 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.114 0.055 -0.509 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.138 0.703 0.577 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.427 -0.812 -0.310 1.00 0.00 H new ATOM 607 N GLY A 43 2.266 -1.661 1.163 1.00 0.00 N ATOM 608 CA GLY A 43 3.303 -2.416 0.484 1.00 0.00 C ATOM 609 C GLY A 43 3.152 -2.381 -1.023 1.00 0.00 C ATOM 610 O GLY A 43 3.402 -3.378 -1.702 1.00 0.00 O ATOM 0 H GLY A 43 2.429 -0.655 1.208 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.279 -2.015 0.758 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.277 -3.451 0.825 1.00 0.00 H new ATOM 614 N ILE A 44 2.740 -1.232 -1.549 1.00 0.00 N ATOM 615 CA ILE A 44 2.556 -1.073 -2.986 1.00 0.00 C ATOM 616 C ILE A 44 3.507 -0.023 -3.549 1.00 0.00 C ATOM 617 O ILE A 44 3.757 1.004 -2.918 1.00 0.00 O ATOM 618 CB ILE A 44 1.108 -0.674 -3.327 1.00 0.00 C ATOM 619 CG1 ILE A 44 0.140 -1.788 -2.925 1.00 0.00 C ATOM 620 CG2 ILE A 44 0.980 -0.363 -4.811 1.00 0.00 C ATOM 621 CD1 ILE A 44 -1.316 -1.404 -3.066 1.00 0.00 C ATOM 0 H ILE A 44 2.527 -0.398 -1.001 1.00 0.00 H new ATOM 0 HA ILE A 44 2.775 -2.039 -3.441 1.00 0.00 H new ATOM 0 HB ILE A 44 0.852 0.224 -2.764 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.336 -2.667 -3.538 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.334 -2.071 -1.890 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.049 -0.083 -5.037 1.00 0.00 H new ATOM 0 HG22 ILE A 44 1.645 0.461 -5.069 1.00 0.00 H new ATOM 0 HG23 ILE A 44 1.252 -1.244 -5.392 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.944 -2.242 -2.764 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.528 -0.544 -2.431 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -1.526 -1.149 -4.105 1.00 0.00 H new ATOM 633 N GLU A 45 4.033 -0.287 -4.742 1.00 0.00 N ATOM 634 CA GLU A 45 4.956 0.637 -5.390 1.00 0.00 C ATOM 635 C GLU A 45 4.306 1.292 -6.606 1.00 0.00 C ATOM 636 O GLU A 45 3.425 0.712 -7.239 1.00 0.00 O ATOM 637 CB GLU A 45 6.232 -0.094 -5.812 1.00 0.00 C ATOM 638 CG GLU A 45 7.138 -0.458 -4.648 1.00 0.00 C ATOM 639 CD GLU A 45 8.003 -1.669 -4.939 1.00 0.00 C ATOM 640 OE1 GLU A 45 9.034 -1.511 -5.626 1.00 0.00 O ATOM 641 OE2 GLU A 45 7.649 -2.774 -4.479 1.00 0.00 O ATOM 0 H GLU A 45 3.836 -1.132 -5.278 1.00 0.00 H new ATOM 0 HA GLU A 45 5.213 1.417 -4.673 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.959 -1.003 -6.348 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.786 0.533 -6.510 1.00 0.00 H new ATOM 0 HG2 GLU A 45 7.778 0.392 -4.411 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.529 -0.655 -3.766 1.00 0.00 H new ATOM 648 N GLU A 46 4.747 2.505 -6.924 1.00 0.00 N ATOM 649 CA GLU A 46 4.208 3.239 -8.062 1.00 0.00 C ATOM 650 C GLU A 46 4.374 2.442 -9.353 1.00 0.00 C ATOM 651 O GLU A 46 3.465 2.384 -10.180 1.00 0.00 O ATOM 652 CB GLU A 46 4.900 4.597 -8.196 1.00 0.00 C ATOM 653 CG GLU A 46 4.043 5.654 -8.873 1.00 0.00 C ATOM 654 CD GLU A 46 4.518 7.064 -8.583 1.00 0.00 C ATOM 655 OE1 GLU A 46 5.540 7.478 -9.168 1.00 0.00 O ATOM 656 OE2 GLU A 46 3.866 7.754 -7.771 1.00 0.00 O ATOM 0 H GLU A 46 5.476 3.000 -6.410 1.00 0.00 H new ATOM 0 HA GLU A 46 3.144 3.397 -7.887 1.00 0.00 H new ATOM 0 HB2 GLU A 46 5.182 4.951 -7.204 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.822 4.471 -8.764 1.00 0.00 H new ATOM 0 HG2 GLU A 46 4.050 5.487 -9.950 1.00 0.00 H new ATOM 0 HG3 GLU A 46 3.011 5.547 -8.540 1.00 0.00 H new ATOM 663 N GLU A 47 5.543 1.829 -9.516 1.00 0.00 N ATOM 664 CA GLU A 47 5.829 1.037 -10.706 1.00 0.00 C ATOM 665 C GLU A 47 4.826 -0.104 -10.854 1.00 0.00 C ATOM 666 O GLU A 47 4.550 -0.562 -11.962 1.00 0.00 O ATOM 667 CB GLU A 47 7.251 0.475 -10.642 1.00 0.00 C ATOM 668 CG GLU A 47 7.442 -0.579 -9.565 1.00 0.00 C ATOM 669 CD GLU A 47 8.883 -0.691 -9.107 1.00 0.00 C ATOM 670 OE1 GLU A 47 9.310 0.146 -8.285 1.00 0.00 O ATOM 671 OE2 GLU A 47 9.583 -1.615 -9.571 1.00 0.00 O ATOM 0 H GLU A 47 6.306 1.866 -8.840 1.00 0.00 H new ATOM 0 HA GLU A 47 5.742 1.689 -11.575 1.00 0.00 H new ATOM 0 HB2 GLU A 47 7.506 0.043 -11.610 1.00 0.00 H new ATOM 0 HB3 GLU A 47 7.948 1.294 -10.465 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.811 -0.338 -8.710 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.109 -1.545 -9.944 1.00 0.00 H new ATOM 678 N ASN A 48 4.286 -0.559 -9.728 1.00 0.00 N ATOM 679 CA ASN A 48 3.315 -1.647 -9.731 1.00 0.00 C ATOM 680 C ASN A 48 1.893 -1.107 -9.858 1.00 0.00 C ATOM 681 O ASN A 48 1.045 -1.711 -10.514 1.00 0.00 O ATOM 682 CB ASN A 48 3.445 -2.478 -8.453 1.00 0.00 C ATOM 683 CG ASN A 48 4.548 -3.514 -8.547 1.00 0.00 C ATOM 684 OD1 ASN A 48 4.302 -4.670 -8.892 1.00 0.00 O ATOM 685 ND2 ASN A 48 5.773 -3.103 -8.239 1.00 0.00 N ATOM 0 H ASN A 48 4.504 -0.191 -8.802 1.00 0.00 H new ATOM 0 HA ASN A 48 3.521 -2.283 -10.592 1.00 0.00 H new ATOM 0 HB2 ASN A 48 3.643 -1.815 -7.611 1.00 0.00 H new ATOM 0 HB3 ASN A 48 2.498 -2.977 -8.250 1.00 0.00 H new ATOM 0 HD21 ASN A 48 6.556 -3.755 -8.283 1.00 0.00 H new ATOM 0 HD22 ASN A 48 5.931 -2.135 -7.958 1.00 0.00 H new ATOM 692 N ALA A 49 1.641 0.034 -9.225 1.00 0.00 N ATOM 693 CA ALA A 49 0.324 0.657 -9.269 1.00 0.00 C ATOM 694 C ALA A 49 -0.210 0.712 -10.696 1.00 0.00 C ATOM 695 O ALA A 49 -1.307 0.229 -10.978 1.00 0.00 O ATOM 696 CB ALA A 49 0.381 2.055 -8.671 1.00 0.00 C ATOM 0 H ALA A 49 2.332 0.546 -8.676 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.359 0.048 -8.677 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.609 2.508 -8.711 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.711 1.994 -7.634 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.082 2.666 -9.240 1.00 0.00 H new ATOM 702 N VAL A 50 0.571 1.304 -11.594 1.00 0.00 N ATOM 703 CA VAL A 50 0.177 1.421 -12.992 1.00 0.00 C ATOM 704 C VAL A 50 -0.294 0.080 -13.545 1.00 0.00 C ATOM 705 O VAL A 50 -1.018 0.027 -14.538 1.00 0.00 O ATOM 706 CB VAL A 50 1.336 1.944 -13.861 1.00 0.00 C ATOM 707 CG1 VAL A 50 2.489 0.951 -13.867 1.00 0.00 C ATOM 708 CG2 VAL A 50 0.856 2.225 -15.277 1.00 0.00 C ATOM 0 H VAL A 50 1.481 1.710 -11.377 1.00 0.00 H new ATOM 0 HA VAL A 50 -0.646 2.135 -13.030 1.00 0.00 H new ATOM 0 HB VAL A 50 1.695 2.879 -13.432 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.299 1.337 -14.486 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.849 0.805 -12.848 1.00 0.00 H new ATOM 0 HG13 VAL A 50 2.147 -0.002 -14.271 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.688 2.594 -15.877 1.00 0.00 H new ATOM 0 HG22 VAL A 50 0.469 1.307 -15.719 1.00 0.00 H new ATOM 0 HG23 VAL A 50 0.066 2.976 -15.251 1.00 0.00 H new ATOM 718 N ASP A 51 0.123 -1.000 -12.894 1.00 0.00 N ATOM 719 CA ASP A 51 -0.256 -2.343 -13.319 1.00 0.00 C ATOM 720 C ASP A 51 -1.443 -2.854 -12.508 1.00 0.00 C ATOM 721 O ASP A 51 -2.231 -3.668 -12.990 1.00 0.00 O ATOM 722 CB ASP A 51 0.928 -3.300 -13.175 1.00 0.00 C ATOM 723 CG ASP A 51 1.853 -3.262 -14.375 1.00 0.00 C ATOM 724 OD1 ASP A 51 1.352 -3.089 -15.505 1.00 0.00 O ATOM 725 OD2 ASP A 51 3.079 -3.405 -14.183 1.00 0.00 O ATOM 0 H ASP A 51 0.724 -0.972 -12.070 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.549 -2.297 -14.368 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.491 -3.044 -12.278 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.556 -4.315 -13.039 1.00 0.00 H new ATOM 730 N ILE A 52 -1.561 -2.373 -11.275 1.00 0.00 N ATOM 731 CA ILE A 52 -2.651 -2.782 -10.398 1.00 0.00 C ATOM 732 C ILE A 52 -3.992 -2.266 -10.909 1.00 0.00 C ATOM 733 O ILE A 52 -4.366 -1.121 -10.654 1.00 0.00 O ATOM 734 CB ILE A 52 -2.435 -2.278 -8.959 1.00 0.00 C ATOM 735 CG1 ILE A 52 -1.135 -2.847 -8.386 1.00 0.00 C ATOM 736 CG2 ILE A 52 -3.618 -2.658 -8.081 1.00 0.00 C ATOM 737 CD1 ILE A 52 -0.752 -2.251 -7.050 1.00 0.00 C ATOM 0 H ILE A 52 -0.916 -1.700 -10.861 1.00 0.00 H new ATOM 0 HA ILE A 52 -2.661 -3.872 -10.395 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.357 -1.191 -8.979 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.237 -3.927 -8.277 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.327 -2.673 -9.097 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -3.450 -2.295 -7.067 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -4.527 -2.209 -8.481 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -3.725 -3.743 -8.065 1.00 0.00 H new ATOM 0 HD11 ILE A 52 0.179 -2.701 -6.704 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.617 -1.175 -7.157 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -1.541 -2.447 -6.324 1.00 0.00 H new ATOM 749 N ASP A 53 -4.712 -3.119 -11.630 1.00 0.00 N ATOM 750 CA ASP A 53 -6.013 -2.750 -12.175 1.00 0.00 C ATOM 751 C ASP A 53 -6.973 -2.343 -11.062 1.00 0.00 C ATOM 752 O ASP A 53 -7.684 -1.345 -11.176 1.00 0.00 O ATOM 753 CB ASP A 53 -6.603 -3.913 -12.975 1.00 0.00 C ATOM 754 CG ASP A 53 -7.482 -3.444 -14.117 1.00 0.00 C ATOM 755 OD1 ASP A 53 -8.270 -2.497 -13.909 1.00 0.00 O ATOM 756 OD2 ASP A 53 -7.383 -4.022 -15.219 1.00 0.00 O ATOM 0 H ASP A 53 -4.417 -4.070 -11.850 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.873 -1.897 -12.839 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.793 -4.525 -13.372 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.186 -4.549 -12.309 1.00 0.00 H new ATOM 761 N ILE A 54 -6.989 -3.124 -9.987 1.00 0.00 N ATOM 762 CA ILE A 54 -7.862 -2.845 -8.853 1.00 0.00 C ATOM 763 C ILE A 54 -7.168 -3.163 -7.533 1.00 0.00 C ATOM 764 O ILE A 54 -7.017 -4.328 -7.165 1.00 0.00 O ATOM 765 CB ILE A 54 -9.171 -3.650 -8.939 1.00 0.00 C ATOM 766 CG1 ILE A 54 -9.826 -3.456 -10.308 1.00 0.00 C ATOM 767 CG2 ILE A 54 -10.123 -3.235 -7.827 1.00 0.00 C ATOM 768 CD1 ILE A 54 -11.158 -4.159 -10.446 1.00 0.00 C ATOM 0 H ILE A 54 -6.408 -3.955 -9.877 1.00 0.00 H new ATOM 0 HA ILE A 54 -8.096 -1.781 -8.890 1.00 0.00 H new ATOM 0 HB ILE A 54 -8.938 -4.708 -8.815 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -9.967 -2.390 -10.486 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -9.150 -3.822 -11.080 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -11.044 -3.813 -7.902 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -9.656 -3.420 -6.860 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -10.352 -2.174 -7.922 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -11.564 -3.978 -11.441 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -11.021 -5.230 -10.300 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -11.851 -3.776 -9.697 1.00 0.00 H new ATOM 780 N TYR A 55 -6.749 -2.121 -6.825 1.00 0.00 N ATOM 781 CA TYR A 55 -6.070 -2.289 -5.545 1.00 0.00 C ATOM 782 C TYR A 55 -7.058 -2.687 -4.453 1.00 0.00 C ATOM 783 O TYR A 55 -8.156 -2.137 -4.362 1.00 0.00 O ATOM 784 CB TYR A 55 -5.351 -0.998 -5.152 1.00 0.00 C ATOM 785 CG TYR A 55 -5.158 -0.842 -3.661 1.00 0.00 C ATOM 786 CD1 TYR A 55 -4.258 -1.642 -2.969 1.00 0.00 C ATOM 787 CD2 TYR A 55 -5.877 0.107 -2.944 1.00 0.00 C ATOM 788 CE1 TYR A 55 -4.079 -1.503 -1.606 1.00 0.00 C ATOM 789 CE2 TYR A 55 -5.704 0.254 -1.581 1.00 0.00 C ATOM 790 CZ TYR A 55 -4.805 -0.554 -0.917 1.00 0.00 C ATOM 791 OH TYR A 55 -4.629 -0.412 0.441 1.00 0.00 O ATOM 0 H TYR A 55 -6.867 -1.150 -7.115 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.336 -3.087 -5.654 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -4.377 -0.971 -5.641 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -5.919 -0.147 -5.527 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.688 -2.386 -3.506 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -6.583 0.740 -3.461 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.375 -2.134 -1.083 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -6.270 0.997 -1.039 1.00 0.00 H new ATOM 0 HH TYR A 55 -5.091 0.396 0.748 1.00 0.00 H new ATOM 801 N HIS A 56 -6.658 -3.646 -3.624 1.00 0.00 N ATOM 802 CA HIS A 56 -7.507 -4.118 -2.535 1.00 0.00 C ATOM 803 C HIS A 56 -6.843 -3.873 -1.184 1.00 0.00 C ATOM 804 O HIS A 56 -5.837 -4.500 -0.851 1.00 0.00 O ATOM 805 CB HIS A 56 -7.810 -5.607 -2.706 1.00 0.00 C ATOM 806 CG HIS A 56 -8.864 -5.891 -3.731 1.00 0.00 C ATOM 807 ND1 HIS A 56 -9.455 -7.128 -3.881 1.00 0.00 N ATOM 808 CD2 HIS A 56 -9.433 -5.088 -4.661 1.00 0.00 C ATOM 809 CE1 HIS A 56 -10.341 -7.074 -4.859 1.00 0.00 C ATOM 810 NE2 HIS A 56 -10.348 -5.847 -5.349 1.00 0.00 N ATOM 0 H HIS A 56 -5.752 -4.111 -3.685 1.00 0.00 H new ATOM 0 HA HIS A 56 -8.442 -3.559 -2.567 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.893 -6.126 -2.986 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -8.128 -6.017 -1.747 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -9.209 -4.045 -4.830 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -10.956 -7.894 -5.200 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -10.937 -5.517 -6.114 1.00 0.00 H new ATOM 819 N CYS A 57 -7.412 -2.956 -0.408 1.00 0.00 N ATOM 820 CA CYS A 57 -6.876 -2.627 0.907 1.00 0.00 C ATOM 821 C CYS A 57 -6.739 -3.879 1.768 1.00 0.00 C ATOM 822 O CYS A 57 -7.394 -4.896 1.538 1.00 0.00 O ATOM 823 CB CYS A 57 -7.778 -1.609 1.608 1.00 0.00 C ATOM 824 SG CYS A 57 -9.349 -2.301 2.216 1.00 0.00 S ATOM 0 H CYS A 57 -8.245 -2.427 -0.668 1.00 0.00 H new ATOM 0 HA CYS A 57 -5.886 -2.192 0.770 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -7.235 -1.176 2.448 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -7.996 -0.795 0.916 1.00 0.00 H new ATOM 0 HG CYS A 57 -9.986 -2.862 1.231 1.00 0.00 H new ATOM 829 N PRO A 58 -5.867 -3.805 2.784 1.00 0.00 N ATOM 830 CA PRO A 58 -5.623 -4.923 3.701 1.00 0.00 C ATOM 831 C PRO A 58 -6.814 -5.194 4.614 1.00 0.00 C ATOM 832 O PRO A 58 -6.714 -5.966 5.568 1.00 0.00 O ATOM 833 CB PRO A 58 -4.418 -4.455 4.519 1.00 0.00 C ATOM 834 CG PRO A 58 -4.478 -2.967 4.464 1.00 0.00 C ATOM 835 CD PRO A 58 -5.051 -2.625 3.117 1.00 0.00 C ATOM 0 HA PRO A 58 -5.455 -5.858 3.167 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -4.472 -4.816 5.546 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -3.485 -4.829 4.099 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -5.102 -2.572 5.265 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -3.486 -2.532 4.588 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -5.654 -1.718 3.155 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -4.268 -2.457 2.378 1.00 0.00 H new ATOM 843 N ASP A 59 -7.940 -4.556 4.315 1.00 0.00 N ATOM 844 CA ASP A 59 -9.151 -4.729 5.108 1.00 0.00 C ATOM 845 C ASP A 59 -10.201 -5.518 4.332 1.00 0.00 C ATOM 846 O ASP A 59 -10.966 -6.290 4.910 1.00 0.00 O ATOM 847 CB ASP A 59 -9.718 -3.369 5.518 1.00 0.00 C ATOM 848 CG ASP A 59 -11.231 -3.376 5.612 1.00 0.00 C ATOM 849 OD1 ASP A 59 -11.766 -4.059 6.510 1.00 0.00 O ATOM 850 OD2 ASP A 59 -11.880 -2.699 4.786 1.00 0.00 O ATOM 0 H ASP A 59 -8.039 -3.914 3.529 1.00 0.00 H new ATOM 0 HA ASP A 59 -8.890 -5.290 6.005 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -9.299 -3.079 6.482 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -9.405 -2.616 4.795 1.00 0.00 H new ATOM 855 N CYS A 60 -10.232 -5.319 3.018 1.00 0.00 N ATOM 856 CA CYS A 60 -11.188 -6.009 2.162 1.00 0.00 C ATOM 857 C CYS A 60 -10.624 -7.344 1.683 1.00 0.00 C ATOM 858 O CYS A 60 -11.369 -8.295 1.450 1.00 0.00 O ATOM 859 CB CYS A 60 -11.552 -5.136 0.960 1.00 0.00 C ATOM 860 SG CYS A 60 -12.204 -3.494 1.404 1.00 0.00 S ATOM 0 H CYS A 60 -9.605 -4.685 2.523 1.00 0.00 H new ATOM 0 HA CYS A 60 -12.087 -6.203 2.747 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -10.667 -5.007 0.337 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -12.294 -5.659 0.356 1.00 0.00 H new ATOM 0 HG CYS A 60 -11.328 -2.859 2.125 1.00 0.00 H new ATOM 865 N GLU A 61 -9.304 -7.405 1.539 1.00 0.00 N ATOM 866 CA GLU A 61 -8.641 -8.623 1.088 1.00 0.00 C ATOM 867 C GLU A 61 -8.972 -9.795 2.006 1.00 0.00 C ATOM 868 O GLU A 61 -8.848 -10.956 1.618 1.00 0.00 O ATOM 869 CB GLU A 61 -7.126 -8.415 1.034 1.00 0.00 C ATOM 870 CG GLU A 61 -6.343 -9.698 0.814 1.00 0.00 C ATOM 871 CD GLU A 61 -4.862 -9.534 1.097 1.00 0.00 C ATOM 872 OE1 GLU A 61 -4.520 -8.834 2.072 1.00 0.00 O ATOM 873 OE2 GLU A 61 -4.047 -10.105 0.343 1.00 0.00 O ATOM 0 H GLU A 61 -8.673 -6.626 1.728 1.00 0.00 H new ATOM 0 HA GLU A 61 -9.005 -8.855 0.087 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -6.892 -7.715 0.232 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.798 -7.954 1.966 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -6.747 -10.480 1.456 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -6.478 -10.029 -0.216 1.00 0.00 H new ATOM 880 N ALA A 62 -9.394 -9.482 3.227 1.00 0.00 N ATOM 881 CA ALA A 62 -9.745 -10.508 4.201 1.00 0.00 C ATOM 882 C ALA A 62 -11.083 -11.155 3.859 1.00 0.00 C ATOM 883 O ALA A 62 -11.473 -12.155 4.463 1.00 0.00 O ATOM 884 CB ALA A 62 -9.785 -9.915 5.602 1.00 0.00 C ATOM 0 H ALA A 62 -9.501 -8.526 3.565 1.00 0.00 H new ATOM 0 HA ALA A 62 -8.978 -11.282 4.168 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -10.048 -10.693 6.319 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.806 -9.507 5.853 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -10.530 -9.120 5.639 1.00 0.00 H new ATOM 890 N VAL A 63 -11.783 -10.578 2.888 1.00 0.00 N ATOM 891 CA VAL A 63 -13.078 -11.098 2.466 1.00 0.00 C ATOM 892 C VAL A 63 -13.120 -11.309 0.957 1.00 0.00 C ATOM 893 O VAL A 63 -13.469 -12.389 0.480 1.00 0.00 O ATOM 894 CB VAL A 63 -14.223 -10.152 2.873 1.00 0.00 C ATOM 895 CG1 VAL A 63 -15.573 -10.809 2.626 1.00 0.00 C ATOM 896 CG2 VAL A 63 -14.081 -9.740 4.331 1.00 0.00 C ATOM 0 H VAL A 63 -11.475 -9.750 2.378 1.00 0.00 H new ATOM 0 HA VAL A 63 -13.213 -12.056 2.968 1.00 0.00 H new ATOM 0 HB VAL A 63 -14.165 -9.254 2.258 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -16.370 -10.125 2.920 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -15.673 -11.049 1.567 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -15.645 -11.724 3.214 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -14.898 -9.072 4.601 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -14.112 -10.627 4.964 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -13.130 -9.226 4.473 1.00 0.00 H new ATOM 906 N PHE A 64 -12.762 -10.270 0.210 1.00 0.00 N ATOM 907 CA PHE A 64 -12.758 -10.341 -1.247 1.00 0.00 C ATOM 908 C PHE A 64 -11.579 -11.170 -1.748 1.00 0.00 C ATOM 909 O PHE A 64 -11.755 -12.126 -2.503 1.00 0.00 O ATOM 910 CB PHE A 64 -12.700 -8.935 -1.847 1.00 0.00 C ATOM 911 CG PHE A 64 -14.006 -8.197 -1.774 1.00 0.00 C ATOM 912 CD1 PHE A 64 -14.460 -7.682 -0.570 1.00 0.00 C ATOM 913 CD2 PHE A 64 -14.782 -8.020 -2.908 1.00 0.00 C ATOM 914 CE1 PHE A 64 -15.661 -7.002 -0.499 1.00 0.00 C ATOM 915 CE2 PHE A 64 -15.984 -7.341 -2.844 1.00 0.00 C ATOM 916 CZ PHE A 64 -16.424 -6.832 -1.637 1.00 0.00 C ATOM 0 H PHE A 64 -12.471 -9.369 0.589 1.00 0.00 H new ATOM 0 HA PHE A 64 -13.681 -10.826 -1.565 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -11.936 -8.358 -1.326 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -12.390 -9.006 -2.890 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.868 -7.814 0.324 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -14.443 -8.417 -3.853 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -16.002 -6.604 0.445 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -16.578 -7.208 -3.736 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.363 -6.302 -1.584 1.00 0.00 H new ATOM 926 N GLY A 65 -10.377 -10.795 -1.324 1.00 0.00 N ATOM 927 CA GLY A 65 -9.186 -11.512 -1.740 1.00 0.00 C ATOM 928 C GLY A 65 -8.071 -10.582 -2.175 1.00 0.00 C ATOM 929 O GLY A 65 -7.964 -9.447 -1.711 1.00 0.00 O ATOM 0 H GLY A 65 -10.206 -10.007 -0.699 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.835 -12.135 -0.917 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -9.438 -12.182 -2.562 1.00 0.00 H new ATOM 933 N PRO A 66 -7.214 -11.065 -3.087 1.00 0.00 N ATOM 934 CA PRO A 66 -6.085 -10.285 -3.604 1.00 0.00 C ATOM 935 C PRO A 66 -6.537 -9.133 -4.495 1.00 0.00 C ATOM 936 O PRO A 66 -7.717 -9.014 -4.821 1.00 0.00 O ATOM 937 CB PRO A 66 -5.289 -11.310 -4.416 1.00 0.00 C ATOM 938 CG PRO A 66 -6.290 -12.339 -4.813 1.00 0.00 C ATOM 939 CD PRO A 66 -7.281 -12.410 -3.684 1.00 0.00 C ATOM 0 HA PRO A 66 -5.511 -9.817 -2.804 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -4.826 -10.850 -5.289 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -4.486 -11.747 -3.823 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -6.781 -12.066 -5.747 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -5.813 -13.306 -4.975 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -8.284 -12.641 -4.043 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -7.015 -13.183 -2.963 1.00 0.00 H new ATOM 947 N SER A 67 -5.589 -8.287 -4.886 1.00 0.00 N ATOM 948 CA SER A 67 -5.890 -7.142 -5.737 1.00 0.00 C ATOM 949 C SER A 67 -5.779 -7.517 -7.211 1.00 0.00 C ATOM 950 O SER A 67 -4.841 -8.203 -7.619 1.00 0.00 O ATOM 951 CB SER A 67 -4.943 -5.982 -5.421 1.00 0.00 C ATOM 952 OG SER A 67 -4.965 -5.668 -4.039 1.00 0.00 O ATOM 0 H SER A 67 -4.606 -8.373 -4.627 1.00 0.00 H new ATOM 0 HA SER A 67 -6.915 -6.830 -5.536 1.00 0.00 H new ATOM 0 HB2 SER A 67 -3.929 -6.244 -5.721 1.00 0.00 H new ATOM 0 HB3 SER A 67 -5.231 -5.105 -6.001 1.00 0.00 H new ATOM 0 HG SER A 67 -4.212 -5.078 -3.826 1.00 0.00 H new ATOM 958 N ILE A 68 -6.743 -7.062 -8.005 1.00 0.00 N ATOM 959 CA ILE A 68 -6.753 -7.349 -9.434 1.00 0.00 C ATOM 960 C ILE A 68 -5.562 -6.702 -10.133 1.00 0.00 C ATOM 961 O ILE A 68 -5.109 -5.627 -9.742 1.00 0.00 O ATOM 962 CB ILE A 68 -8.053 -6.856 -10.097 1.00 0.00 C ATOM 963 CG1 ILE A 68 -9.267 -7.280 -9.268 1.00 0.00 C ATOM 964 CG2 ILE A 68 -8.160 -7.394 -11.516 1.00 0.00 C ATOM 965 CD1 ILE A 68 -9.376 -8.777 -9.078 1.00 0.00 C ATOM 0 H ILE A 68 -7.526 -6.494 -7.683 1.00 0.00 H new ATOM 0 HA ILE A 68 -6.688 -8.432 -9.539 1.00 0.00 H new ATOM 0 HB ILE A 68 -8.030 -5.767 -10.142 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -9.215 -6.801 -8.290 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -10.173 -6.917 -9.753 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -9.084 -7.037 -11.972 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -7.309 -7.047 -12.102 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -8.164 -8.484 -11.493 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -10.259 -9.005 -8.481 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -9.460 -9.262 -10.051 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -8.487 -9.144 -8.565 1.00 0.00 H new ATOM 977 N MET A 69 -5.061 -7.365 -11.170 1.00 0.00 N ATOM 978 CA MET A 69 -3.924 -6.853 -11.926 1.00 0.00 C ATOM 979 C MET A 69 -4.276 -6.703 -13.403 1.00 0.00 C ATOM 980 O MET A 69 -4.866 -7.600 -14.005 1.00 0.00 O ATOM 981 CB MET A 69 -2.719 -7.783 -11.769 1.00 0.00 C ATOM 982 CG MET A 69 -2.167 -7.828 -10.354 1.00 0.00 C ATOM 983 SD MET A 69 -0.403 -8.199 -10.308 1.00 0.00 S ATOM 984 CE MET A 69 0.293 -6.570 -10.575 1.00 0.00 C ATOM 0 H MET A 69 -5.424 -8.257 -11.506 1.00 0.00 H new ATOM 0 HA MET A 69 -3.669 -5.870 -11.530 1.00 0.00 H new ATOM 0 HB2 MET A 69 -3.006 -8.790 -12.070 1.00 0.00 H new ATOM 0 HB3 MET A 69 -1.930 -7.460 -12.448 1.00 0.00 H new ATOM 0 HG2 MET A 69 -2.345 -6.869 -9.868 1.00 0.00 H new ATOM 0 HG3 MET A 69 -2.708 -8.581 -9.781 1.00 0.00 H new ATOM 0 HE1 MET A 69 1.381 -6.634 -10.573 1.00 0.00 H new ATOM 0 HE2 MET A 69 -0.046 -6.183 -11.536 1.00 0.00 H new ATOM 0 HE3 MET A 69 -0.032 -5.900 -9.779 1.00 0.00 H new ATOM 994 N LYS A 70 -3.911 -5.563 -13.981 1.00 0.00 N ATOM 995 CA LYS A 70 -4.187 -5.295 -15.387 1.00 0.00 C ATOM 996 C LYS A 70 -3.581 -6.376 -16.276 1.00 0.00 C ATOM 997 O LYS A 70 -2.851 -7.246 -15.802 1.00 0.00 O ATOM 998 CB LYS A 70 -3.635 -3.924 -15.784 1.00 0.00 C ATOM 999 CG LYS A 70 -4.297 -2.767 -15.056 1.00 0.00 C ATOM 1000 CD LYS A 70 -4.071 -1.450 -15.779 1.00 0.00 C ATOM 1001 CE LYS A 70 -4.009 -0.283 -14.806 1.00 0.00 C ATOM 1002 NZ LYS A 70 -3.854 1.019 -15.510 1.00 0.00 N ATOM 0 H LYS A 70 -3.423 -4.810 -13.496 1.00 0.00 H new ATOM 0 HA LYS A 70 -5.268 -5.299 -15.526 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -2.564 -3.902 -15.585 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -3.763 -3.787 -16.858 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -5.367 -2.956 -14.968 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -3.901 -2.699 -14.043 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -3.142 -1.501 -16.348 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -4.875 -1.285 -16.496 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -4.917 -0.264 -14.204 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -3.174 -0.426 -14.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -3.816 1.789 -14.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -2.975 1.011 -16.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -4.663 1.168 -16.146 1.00 0.00 H new