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 163:sc= 0.141 USER MOD Set 1.2: A 33 CYS SG : rot 70:sc= -1.38! USER MOD Set 1.3: A 57 CYS SG : rot -62:sc= 2.43 USER MOD Set 1.4: A 60 CYS SG : rot 58:sc= 0.431! USER MOD Set 2.1: A 15 CYS SG : rot 179:sc= 1.2 USER MOD Set 2.2: A 17 CYS SG : rot 131:sc= 0.348 USER MOD Set 2.3: A 22 ASN : amide:sc= -1.03 K(o=-3.2,f=-4!) USER MOD Set 2.4: A 38 HIS : no HD1:sc= -4.7! C(o=-3.2!,f=-6.9!) USER MOD Set 2.5: A 41 CYS SG : rot -154:sc= 0.956 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN :FLIP amide:sc= -0.591 F(o=-1.5,f=-0.59) USER MOD Single : A 21 TYR OH : rot 180:sc= -0.0967 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 MET CE :methyl 142:sc= -0.116 (180deg=-0.986) USER MOD Single : A 34 GLN : amide:sc= -0.2 K(o=-0.2,f=-1.8!) USER MOD Single : A 40 SER OG : rot 180:sc= 0.00257 USER MOD Single : A 48 ASN : amide:sc= -0.0989 K(o=-0.099,f=-1.8!) USER MOD Single : A 55 TYR OH : rot -148:sc= -4.53! USER MOD Single : A 56 HIS : no HE2:sc= -4.41! C(o=-4.4!,f=-5.5!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 69 MET CE :methyl -138:sc= -0.137 (180deg=-1.07) USER MOD Single : A 70 LYS NZ :NH3+ 138:sc= 0.2 (180deg=-0.00314) USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -9.994 14.888 4.715 1.00 0.00 N ATOM 129 CA PRO A 12 -10.096 13.810 5.703 1.00 0.00 C ATOM 130 C PRO A 12 -8.992 12.770 5.543 1.00 0.00 C ATOM 131 O PRO A 12 -8.296 12.741 4.528 1.00 0.00 O ATOM 132 CB PRO A 12 -11.463 13.188 5.411 1.00 0.00 C ATOM 133 CG PRO A 12 -11.723 13.501 3.977 1.00 0.00 C ATOM 134 CD PRO A 12 -11.081 14.836 3.722 1.00 0.00 C ATOM 0 HA PRO A 12 -9.991 14.181 6.722 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.454 12.112 5.586 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.235 13.609 6.055 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.301 12.734 3.327 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.793 13.537 3.773 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.699 14.910 2.704 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.788 15.654 3.857 1.00 0.00 H new ATOM 142 N VAL A 13 -8.837 11.917 6.551 1.00 0.00 N ATOM 143 CA VAL A 13 -7.819 10.875 6.521 1.00 0.00 C ATOM 144 C VAL A 13 -8.368 9.587 5.916 1.00 0.00 C ATOM 145 O VAL A 13 -9.576 9.348 5.931 1.00 0.00 O ATOM 146 CB VAL A 13 -7.279 10.576 7.932 1.00 0.00 C ATOM 147 CG1 VAL A 13 -6.560 11.792 8.497 1.00 0.00 C ATOM 148 CG2 VAL A 13 -8.408 10.139 8.853 1.00 0.00 C ATOM 0 H VAL A 13 -9.404 11.928 7.399 1.00 0.00 H new ATOM 0 HA VAL A 13 -7.004 11.247 5.900 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.561 9.759 7.862 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.185 11.562 9.494 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.725 12.055 7.847 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.254 12.631 8.554 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.008 9.932 9.846 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -9.151 10.933 8.920 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.875 9.238 8.455 1.00 0.00 H new ATOM 158 N TYR A 14 -7.474 8.761 5.386 1.00 0.00 N ATOM 159 CA TYR A 14 -7.869 7.498 4.774 1.00 0.00 C ATOM 160 C TYR A 14 -6.980 6.356 5.258 1.00 0.00 C ATOM 161 O TYR A 14 -7.462 5.374 5.822 1.00 0.00 O ATOM 162 CB TYR A 14 -7.800 7.602 3.249 1.00 0.00 C ATOM 163 CG TYR A 14 -8.285 8.929 2.711 1.00 0.00 C ATOM 164 CD1 TYR A 14 -7.483 10.061 2.772 1.00 0.00 C ATOM 165 CD2 TYR A 14 -9.546 9.049 2.139 1.00 0.00 C ATOM 166 CE1 TYR A 14 -7.922 11.275 2.282 1.00 0.00 C ATOM 167 CE2 TYR A 14 -9.993 10.260 1.645 1.00 0.00 C ATOM 168 CZ TYR A 14 -9.178 11.370 1.719 1.00 0.00 C ATOM 169 OH TYR A 14 -9.619 12.577 1.228 1.00 0.00 O ATOM 0 H TYR A 14 -6.471 8.943 5.368 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.896 7.286 5.071 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.770 7.444 2.928 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -8.397 6.802 2.811 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.499 9.991 3.210 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -10.187 8.182 2.080 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.286 12.146 2.339 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.976 10.337 1.203 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.523 12.472 0.865 1.00 0.00 H new ATOM 179 N CYS A 15 -5.677 6.494 5.032 1.00 0.00 N ATOM 180 CA CYS A 15 -4.718 5.476 5.444 1.00 0.00 C ATOM 181 C CYS A 15 -4.875 5.149 6.927 1.00 0.00 C ATOM 182 O CYS A 15 -5.606 5.827 7.649 1.00 0.00 O ATOM 183 CB CYS A 15 -3.290 5.949 5.163 1.00 0.00 C ATOM 184 SG CYS A 15 -2.046 4.618 5.198 1.00 0.00 S ATOM 0 H CYS A 15 -5.262 7.301 4.566 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.915 4.572 4.868 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.264 6.431 4.186 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.018 6.706 5.899 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.874 5.112 4.931 1.00 0.00 H new ATOM 189 N LEU A 16 -4.182 4.107 7.373 1.00 0.00 N ATOM 190 CA LEU A 16 -4.244 3.689 8.769 1.00 0.00 C ATOM 191 C LEU A 16 -3.504 4.676 9.666 1.00 0.00 C ATOM 192 O LEU A 16 -3.744 4.737 10.872 1.00 0.00 O ATOM 193 CB LEU A 16 -3.646 2.290 8.930 1.00 0.00 C ATOM 194 CG LEU A 16 -3.970 1.290 7.819 1.00 0.00 C ATOM 195 CD1 LEU A 16 -2.869 0.248 7.702 1.00 0.00 C ATOM 196 CD2 LEU A 16 -5.313 0.623 8.077 1.00 0.00 C ATOM 0 H LEU A 16 -3.571 3.536 6.789 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.291 3.667 9.070 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.563 2.386 9.001 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.992 1.875 9.877 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.031 1.832 6.875 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.116 -0.455 6.907 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.925 0.741 7.470 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.775 -0.290 8.645 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.527 -0.085 7.277 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.280 0.095 9.030 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.095 1.381 8.110 1.00 0.00 H new ATOM 208 N CYS A 17 -2.604 5.451 9.069 1.00 0.00 N ATOM 209 CA CYS A 17 -1.830 6.437 9.812 1.00 0.00 C ATOM 210 C CYS A 17 -2.684 7.655 10.153 1.00 0.00 C ATOM 211 O CYS A 17 -2.183 8.651 10.674 1.00 0.00 O ATOM 212 CB CYS A 17 -0.606 6.870 9.003 1.00 0.00 C ATOM 213 SG CYS A 17 0.339 5.487 8.286 1.00 0.00 S ATOM 0 H CYS A 17 -2.393 5.414 8.072 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.498 5.976 10.742 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.930 7.530 8.198 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.054 7.452 9.646 1.00 0.00 H new ATOM 0 HG CYS A 17 0.554 5.716 7.025 1.00 0.00 H new ATOM 218 N ARG A 18 -3.977 7.566 9.855 1.00 0.00 N ATOM 219 CA ARG A 18 -4.901 8.660 10.129 1.00 0.00 C ATOM 220 C ARG A 18 -4.433 9.948 9.457 1.00 0.00 C ATOM 221 O ARG A 18 -4.581 11.037 10.011 1.00 0.00 O ATOM 222 CB ARG A 18 -5.034 8.878 11.637 1.00 0.00 C ATOM 223 CG ARG A 18 -6.093 8.003 12.288 1.00 0.00 C ATOM 224 CD ARG A 18 -5.688 6.537 12.276 1.00 0.00 C ATOM 225 NE ARG A 18 -6.619 5.706 13.035 1.00 0.00 N ATOM 226 CZ ARG A 18 -6.390 4.433 13.335 1.00 0.00 C ATOM 227 NH1 ARG A 18 -5.268 3.847 12.941 1.00 0.00 N ATOM 228 NH2 ARG A 18 -7.285 3.742 14.030 1.00 0.00 N ATOM 0 H ARG A 18 -4.408 6.748 9.424 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.875 8.391 9.721 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.072 8.682 12.110 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.274 9.925 11.824 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.254 8.329 13.316 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.040 8.124 11.763 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.642 6.182 11.246 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.687 6.434 12.694 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.493 6.126 13.352 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.578 4.374 12.406 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.095 2.869 13.173 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -8.150 4.189 14.334 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.108 2.764 14.260 1.00 0.00 H new ATOM 242 N GLN A 19 -3.867 9.814 8.262 1.00 0.00 N ATOM 243 CA GLN A 19 -3.376 10.967 7.516 1.00 0.00 C ATOM 244 C GLN A 19 -4.238 11.225 6.284 1.00 0.00 C ATOM 245 O GLN A 19 -4.830 10.312 5.708 1.00 0.00 O ATOM 246 CB GLN A 19 -1.921 10.749 7.099 1.00 0.00 C ATOM 247 CG GLN A 19 -0.960 10.646 8.272 1.00 0.00 C ATOM 248 CD GLN A 19 -1.196 11.721 9.315 1.00 0.00 C ATOM 249 OE1 GLN A 19 -1.969 11.390 10.343 1.00 0.00 O flip ATOM 250 NE2 GLN A 19 -0.688 12.837 9.199 1.00 0.00 N flip ATOM 0 H GLN A 19 -3.737 8.919 7.790 1.00 0.00 H new ATOM 0 HA GLN A 19 -3.433 11.840 8.166 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.855 9.837 6.505 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -1.609 11.572 6.456 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -1.063 9.665 8.736 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.064 10.719 7.906 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.100 13.049 8.393 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.855 13.550 9.909 1.00 0.00 H new ATOM 259 N PRO A 20 -4.312 12.499 5.870 1.00 0.00 N ATOM 260 CA PRO A 20 -5.098 12.907 4.702 1.00 0.00 C ATOM 261 C PRO A 20 -4.492 12.413 3.393 1.00 0.00 C ATOM 262 O PRO A 20 -5.164 11.761 2.594 1.00 0.00 O ATOM 263 CB PRO A 20 -5.060 14.436 4.766 1.00 0.00 C ATOM 264 CG PRO A 20 -3.813 14.753 5.516 1.00 0.00 C ATOM 265 CD PRO A 20 -3.632 13.638 6.509 1.00 0.00 C ATOM 0 HA PRO A 20 -6.105 12.490 4.723 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.044 14.874 3.768 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.939 14.833 5.274 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -2.958 14.818 4.842 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -3.895 15.716 6.021 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.578 13.427 6.689 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -4.077 13.882 7.473 1.00 0.00 H new ATOM 273 N TYR A 21 -3.219 12.727 3.181 1.00 0.00 N ATOM 274 CA TYR A 21 -2.523 12.317 1.967 1.00 0.00 C ATOM 275 C TYR A 21 -1.052 12.720 2.020 1.00 0.00 C ATOM 276 O TYR A 21 -0.694 13.725 2.632 1.00 0.00 O ATOM 277 CB TYR A 21 -3.189 12.936 0.738 1.00 0.00 C ATOM 278 CG TYR A 21 -2.305 12.947 -0.489 1.00 0.00 C ATOM 279 CD1 TYR A 21 -2.175 11.817 -1.286 1.00 0.00 C ATOM 280 CD2 TYR A 21 -1.599 14.089 -0.851 1.00 0.00 C ATOM 281 CE1 TYR A 21 -1.368 11.822 -2.407 1.00 0.00 C ATOM 282 CE2 TYR A 21 -0.791 14.104 -1.971 1.00 0.00 C ATOM 283 CZ TYR A 21 -0.678 12.968 -2.746 1.00 0.00 C ATOM 284 OH TYR A 21 0.126 12.978 -3.863 1.00 0.00 O ATOM 0 H TYR A 21 -2.648 13.264 3.834 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.581 11.231 1.895 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.102 12.384 0.513 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.485 13.959 0.972 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.714 10.919 -1.025 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.684 14.980 -0.246 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.278 10.934 -3.015 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.251 15.000 -2.239 1.00 0.00 H new ATOM 0 HH TYR A 21 0.539 13.861 -3.961 1.00 0.00 H new ATOM 294 N ASN A 22 -0.204 11.926 1.374 1.00 0.00 N ATOM 295 CA ASN A 22 1.228 12.198 1.346 1.00 0.00 C ATOM 296 C ASN A 22 1.732 12.317 -0.089 1.00 0.00 C ATOM 297 O ASN A 22 1.588 11.390 -0.887 1.00 0.00 O ATOM 298 CB ASN A 22 1.993 11.093 2.077 1.00 0.00 C ATOM 299 CG ASN A 22 2.137 11.374 3.561 1.00 0.00 C ATOM 300 OD1 ASN A 22 1.754 10.558 4.399 1.00 0.00 O ATOM 301 ND2 ASN A 22 2.693 12.534 3.892 1.00 0.00 N ATOM 0 H ASN A 22 -0.484 11.089 0.863 1.00 0.00 H new ATOM 0 HA ASN A 22 1.402 13.147 1.853 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.476 10.144 1.938 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.982 10.985 1.633 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.817 12.778 4.875 1.00 0.00 H new ATOM 0 HD22 ASN A 22 2.996 13.181 3.164 1.00 0.00 H new ATOM 308 N VAL A 23 2.324 13.463 -0.410 1.00 0.00 N ATOM 309 CA VAL A 23 2.851 13.702 -1.748 1.00 0.00 C ATOM 310 C VAL A 23 4.187 12.996 -1.947 1.00 0.00 C ATOM 311 O VAL A 23 4.449 12.429 -3.007 1.00 0.00 O ATOM 312 CB VAL A 23 3.033 15.208 -2.019 1.00 0.00 C ATOM 313 CG1 VAL A 23 3.966 15.826 -0.989 1.00 0.00 C ATOM 314 CG2 VAL A 23 3.555 15.436 -3.429 1.00 0.00 C ATOM 0 H VAL A 23 2.451 14.240 0.238 1.00 0.00 H new ATOM 0 HA VAL A 23 2.122 13.299 -2.452 1.00 0.00 H new ATOM 0 HB VAL A 23 2.062 15.696 -1.933 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.083 16.890 -1.196 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.546 15.694 0.008 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.939 15.337 -1.040 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.678 16.505 -3.603 1.00 0.00 H new ATOM 0 HG22 VAL A 23 4.517 14.937 -3.546 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.845 15.030 -4.150 1.00 0.00 H new ATOM 324 N ASN A 24 5.029 13.034 -0.920 1.00 0.00 N ATOM 325 CA ASN A 24 6.340 12.397 -0.982 1.00 0.00 C ATOM 326 C ASN A 24 6.203 10.887 -1.144 1.00 0.00 C ATOM 327 O ASN A 24 6.952 10.262 -1.896 1.00 0.00 O ATOM 328 CB ASN A 24 7.144 12.715 0.280 1.00 0.00 C ATOM 329 CG ASN A 24 7.414 14.199 0.436 1.00 0.00 C ATOM 330 OD1 ASN A 24 8.106 14.805 -0.383 1.00 0.00 O ATOM 331 ND2 ASN A 24 6.868 14.793 1.491 1.00 0.00 N ATOM 0 H ASN A 24 4.827 13.499 -0.035 1.00 0.00 H new ATOM 0 HA ASN A 24 6.868 12.791 -1.850 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.601 12.354 1.154 1.00 0.00 H new ATOM 0 HB3 ASN A 24 8.092 12.178 0.249 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.015 15.790 1.648 1.00 0.00 H new ATOM 0 HD22 ASN A 24 6.301 14.252 2.144 1.00 0.00 H new ATOM 338 N HIS A 25 5.241 10.305 -0.435 1.00 0.00 N ATOM 339 CA HIS A 25 5.005 8.867 -0.502 1.00 0.00 C ATOM 340 C HIS A 25 3.904 8.543 -1.507 1.00 0.00 C ATOM 341 O HIS A 25 3.040 9.375 -1.787 1.00 0.00 O ATOM 342 CB HIS A 25 4.627 8.327 0.878 1.00 0.00 C ATOM 343 CG HIS A 25 5.667 8.580 1.926 1.00 0.00 C ATOM 344 ND1 HIS A 25 5.464 9.420 3.000 1.00 0.00 N ATOM 345 CD2 HIS A 25 6.924 8.097 2.060 1.00 0.00 C ATOM 346 CE1 HIS A 25 6.551 9.444 3.749 1.00 0.00 C ATOM 347 NE2 HIS A 25 7.452 8.649 3.201 1.00 0.00 N ATOM 0 H HIS A 25 4.612 10.807 0.192 1.00 0.00 H new ATOM 0 HA HIS A 25 5.926 8.387 -0.832 1.00 0.00 H new ATOM 0 HB2 HIS A 25 3.688 8.782 1.192 1.00 0.00 H new ATOM 0 HB3 HIS A 25 4.452 7.254 0.804 1.00 0.00 H new ATOM 0 HD2 HIS A 25 7.419 7.406 1.394 1.00 0.00 H new ATOM 0 HE1 HIS A 25 6.681 10.016 4.656 1.00 0.00 H new ATOM 0 HE2 HIS A 25 8.388 8.474 3.566 1.00 0.00 H new ATOM 356 N PHE A 26 3.940 7.330 -2.047 1.00 0.00 N ATOM 357 CA PHE A 26 2.947 6.897 -3.023 1.00 0.00 C ATOM 358 C PHE A 26 1.671 6.428 -2.328 1.00 0.00 C ATOM 359 O PHE A 26 1.702 5.997 -1.176 1.00 0.00 O ATOM 360 CB PHE A 26 3.511 5.771 -3.892 1.00 0.00 C ATOM 361 CG PHE A 26 2.453 4.955 -4.578 1.00 0.00 C ATOM 362 CD1 PHE A 26 1.660 5.516 -5.566 1.00 0.00 C ATOM 363 CD2 PHE A 26 2.251 3.628 -4.235 1.00 0.00 C ATOM 364 CE1 PHE A 26 0.685 4.768 -6.198 1.00 0.00 C ATOM 365 CE2 PHE A 26 1.278 2.875 -4.864 1.00 0.00 C ATOM 366 CZ PHE A 26 0.495 3.445 -5.848 1.00 0.00 C ATOM 0 H PHE A 26 4.647 6.629 -1.825 1.00 0.00 H new ATOM 0 HA PHE A 26 2.703 7.748 -3.658 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.172 6.200 -4.645 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.120 5.114 -3.271 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.805 6.549 -5.845 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.861 3.177 -3.467 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.072 5.217 -6.965 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.130 1.842 -4.586 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.264 2.858 -6.343 1.00 0.00 H new ATOM 376 N MET A 27 0.552 6.517 -3.039 1.00 0.00 N ATOM 377 CA MET A 27 -0.735 6.102 -2.491 1.00 0.00 C ATOM 378 C MET A 27 -1.595 5.443 -3.565 1.00 0.00 C ATOM 379 O MET A 27 -1.379 5.649 -4.760 1.00 0.00 O ATOM 380 CB MET A 27 -1.472 7.303 -1.897 1.00 0.00 C ATOM 381 CG MET A 27 -0.918 7.753 -0.555 1.00 0.00 C ATOM 382 SD MET A 27 -1.827 7.061 0.840 1.00 0.00 S ATOM 383 CE MET A 27 -3.069 8.326 1.095 1.00 0.00 C ATOM 0 H MET A 27 0.510 6.872 -3.994 1.00 0.00 H new ATOM 0 HA MET A 27 -0.548 5.374 -1.702 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.420 8.135 -2.600 1.00 0.00 H new ATOM 0 HB3 MET A 27 -2.526 7.050 -1.780 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.129 7.460 -0.482 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.949 8.841 -0.500 1.00 0.00 H new ATOM 0 HE1 MET A 27 -4.016 7.857 1.362 1.00 0.00 H new ATOM 0 HE2 MET A 27 -2.753 8.989 1.900 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.195 8.902 0.178 1.00 0.00 H new ATOM 393 N ILE A 28 -2.570 4.650 -3.132 1.00 0.00 N ATOM 394 CA ILE A 28 -3.462 3.963 -4.057 1.00 0.00 C ATOM 395 C ILE A 28 -4.917 4.095 -3.618 1.00 0.00 C ATOM 396 O ILE A 28 -5.206 4.629 -2.548 1.00 0.00 O ATOM 397 CB ILE A 28 -3.107 2.469 -4.176 1.00 0.00 C ATOM 398 CG1 ILE A 28 -1.623 2.249 -3.876 1.00 0.00 C ATOM 399 CG2 ILE A 28 -3.456 1.950 -5.563 1.00 0.00 C ATOM 400 CD1 ILE A 28 -1.340 1.938 -2.423 1.00 0.00 C ATOM 0 H ILE A 28 -2.762 4.468 -2.147 1.00 0.00 H new ATOM 0 HA ILE A 28 -3.334 4.437 -5.030 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.692 1.913 -3.444 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -1.253 1.430 -4.493 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.066 3.141 -4.163 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -3.199 0.893 -5.631 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -4.524 2.076 -5.741 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -2.895 2.509 -6.312 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -0.269 1.794 -2.284 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -1.679 2.766 -1.801 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -1.869 1.029 -2.136 1.00 0.00 H new ATOM 412 N GLU A 29 -5.828 3.603 -4.452 1.00 0.00 N ATOM 413 CA GLU A 29 -7.253 3.666 -4.149 1.00 0.00 C ATOM 414 C GLU A 29 -7.880 2.276 -4.192 1.00 0.00 C ATOM 415 O GLU A 29 -7.734 1.546 -5.173 1.00 0.00 O ATOM 416 CB GLU A 29 -7.967 4.591 -5.137 1.00 0.00 C ATOM 417 CG GLU A 29 -9.416 4.867 -4.774 1.00 0.00 C ATOM 418 CD GLU A 29 -10.174 5.564 -5.888 1.00 0.00 C ATOM 419 OE1 GLU A 29 -10.383 4.934 -6.946 1.00 0.00 O ATOM 420 OE2 GLU A 29 -10.557 6.737 -5.701 1.00 0.00 O ATOM 0 H GLU A 29 -5.605 3.157 -5.342 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.367 4.066 -3.141 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.428 5.537 -5.190 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.929 4.146 -6.131 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.912 3.926 -4.535 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.451 5.483 -3.875 1.00 0.00 H new ATOM 427 N CYS A 30 -8.579 1.915 -3.121 1.00 0.00 N ATOM 428 CA CYS A 30 -9.228 0.612 -3.034 1.00 0.00 C ATOM 429 C CYS A 30 -10.514 0.590 -3.856 1.00 0.00 C ATOM 430 O CYS A 30 -11.406 1.413 -3.656 1.00 0.00 O ATOM 431 CB CYS A 30 -9.536 0.269 -1.576 1.00 0.00 C ATOM 432 SG CYS A 30 -10.495 -1.265 -1.359 1.00 0.00 S ATOM 0 H CYS A 30 -8.711 2.507 -2.301 1.00 0.00 H new ATOM 0 HA CYS A 30 -8.545 -0.135 -3.439 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -8.597 0.178 -1.029 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -10.087 1.096 -1.128 1.00 0.00 H new ATOM 0 HG CYS A 30 -10.407 -1.661 -0.124 1.00 0.00 H new ATOM 437 N GLY A 31 -10.601 -0.361 -4.782 1.00 0.00 N ATOM 438 CA GLY A 31 -11.781 -0.474 -5.620 1.00 0.00 C ATOM 439 C GLY A 31 -12.931 -1.163 -4.913 1.00 0.00 C ATOM 440 O GLY A 31 -13.842 -1.685 -5.557 1.00 0.00 O ATOM 0 H GLY A 31 -9.876 -1.054 -4.967 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.096 0.521 -5.935 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -11.529 -1.029 -6.524 1.00 0.00 H new ATOM 444 N LEU A 32 -12.889 -1.168 -3.585 1.00 0.00 N ATOM 445 CA LEU A 32 -13.935 -1.800 -2.789 1.00 0.00 C ATOM 446 C LEU A 32 -14.511 -0.822 -1.770 1.00 0.00 C ATOM 447 O LEU A 32 -15.715 -0.813 -1.514 1.00 0.00 O ATOM 448 CB LEU A 32 -13.383 -3.034 -2.073 1.00 0.00 C ATOM 449 CG LEU A 32 -12.680 -4.065 -2.958 1.00 0.00 C ATOM 450 CD1 LEU A 32 -12.180 -5.233 -2.122 1.00 0.00 C ATOM 451 CD2 LEU A 32 -13.616 -4.553 -4.054 1.00 0.00 C ATOM 0 H LEU A 32 -12.142 -0.742 -3.037 1.00 0.00 H new ATOM 0 HA LEU A 32 -14.735 -2.106 -3.463 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.681 -2.702 -1.308 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.206 -3.528 -1.557 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.820 -3.587 -3.428 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -11.683 -5.956 -2.768 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.475 -4.870 -1.374 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -13.023 -5.711 -1.624 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -13.099 -5.286 -4.674 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.495 -5.014 -3.603 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.925 -3.709 -4.671 1.00 0.00 H new ATOM 463 N CYS A 33 -13.642 0.002 -1.193 1.00 0.00 N ATOM 464 CA CYS A 33 -14.063 0.986 -0.203 1.00 0.00 C ATOM 465 C CYS A 33 -13.900 2.404 -0.743 1.00 0.00 C ATOM 466 O CYS A 33 -14.366 3.367 -0.134 1.00 0.00 O ATOM 467 CB CYS A 33 -13.254 0.823 1.085 1.00 0.00 C ATOM 468 SG CYS A 33 -13.096 -0.902 1.650 1.00 0.00 S ATOM 0 H CYS A 33 -12.642 0.008 -1.394 1.00 0.00 H new ATOM 0 HA CYS A 33 -15.118 0.817 0.015 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -12.257 1.236 0.930 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -13.724 1.411 1.874 1.00 0.00 H new ATOM 0 HG CYS A 33 -12.315 -1.554 0.841 1.00 0.00 H new ATOM 473 N GLN A 34 -13.237 2.523 -1.888 1.00 0.00 N ATOM 474 CA GLN A 34 -13.012 3.823 -2.509 1.00 0.00 C ATOM 475 C GLN A 34 -12.157 4.714 -1.614 1.00 0.00 C ATOM 476 O GLN A 34 -12.246 5.940 -1.674 1.00 0.00 O ATOM 477 CB GLN A 34 -14.348 4.508 -2.804 1.00 0.00 C ATOM 478 CG GLN A 34 -15.173 3.801 -3.866 1.00 0.00 C ATOM 479 CD GLN A 34 -16.106 4.741 -4.603 1.00 0.00 C ATOM 480 OE1 GLN A 34 -15.842 5.939 -4.709 1.00 0.00 O ATOM 481 NE2 GLN A 34 -17.205 4.203 -5.118 1.00 0.00 N ATOM 0 H GLN A 34 -12.846 1.735 -2.405 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.479 3.663 -3.446 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -14.929 4.565 -1.883 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -14.158 5.532 -3.125 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -14.504 3.324 -4.582 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -15.757 3.008 -3.399 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -17.385 3.205 -5.007 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -17.870 4.787 -5.625 1.00 0.00 H new ATOM 490 N ASP A 35 -11.329 4.089 -0.784 1.00 0.00 N ATOM 491 CA ASP A 35 -10.457 4.825 0.124 1.00 0.00 C ATOM 492 C ASP A 35 -9.031 4.875 -0.414 1.00 0.00 C ATOM 493 O ASP A 35 -8.763 4.437 -1.533 1.00 0.00 O ATOM 494 CB ASP A 35 -10.470 4.181 1.512 1.00 0.00 C ATOM 495 CG ASP A 35 -11.807 4.334 2.209 1.00 0.00 C ATOM 496 OD1 ASP A 35 -12.846 4.288 1.518 1.00 0.00 O ATOM 497 OD2 ASP A 35 -11.814 4.500 3.447 1.00 0.00 O ATOM 0 H ASP A 35 -11.243 3.075 -0.721 1.00 0.00 H new ATOM 0 HA ASP A 35 -10.833 5.845 0.202 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.231 3.122 1.420 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -9.690 4.632 2.126 1.00 0.00 H new ATOM 502 N TRP A 36 -8.120 5.412 0.389 1.00 0.00 N ATOM 503 CA TRP A 36 -6.720 5.520 -0.007 1.00 0.00 C ATOM 504 C TRP A 36 -5.802 4.981 1.084 1.00 0.00 C ATOM 505 O TRP A 36 -6.190 4.893 2.249 1.00 0.00 O ATOM 506 CB TRP A 36 -6.367 6.977 -0.314 1.00 0.00 C ATOM 507 CG TRP A 36 -6.952 7.471 -1.602 1.00 0.00 C ATOM 508 CD1 TRP A 36 -8.213 7.958 -1.795 1.00 0.00 C ATOM 509 CD2 TRP A 36 -6.300 7.525 -2.875 1.00 0.00 C ATOM 510 NE1 TRP A 36 -8.384 8.311 -3.112 1.00 0.00 N ATOM 511 CE2 TRP A 36 -7.224 8.056 -3.795 1.00 0.00 C ATOM 512 CE3 TRP A 36 -5.024 7.178 -3.327 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -6.912 8.246 -5.139 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -4.715 7.367 -4.661 1.00 0.00 C ATOM 515 CH2 TRP A 36 -5.655 7.898 -5.554 1.00 0.00 C ATOM 0 H TRP A 36 -8.325 5.780 1.318 1.00 0.00 H new ATOM 0 HA TRP A 36 -6.575 4.921 -0.906 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -6.719 7.608 0.502 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.283 7.080 -0.353 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -8.965 8.052 -1.026 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -9.236 8.700 -3.516 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -4.292 6.769 -2.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -7.636 8.653 -5.829 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -3.732 7.101 -5.021 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -5.382 8.035 -6.590 1.00 0.00 H new ATOM 526 N PHE A 37 -4.582 4.619 0.699 1.00 0.00 N ATOM 527 CA PHE A 37 -3.609 4.087 1.646 1.00 0.00 C ATOM 528 C PHE A 37 -2.196 4.167 1.075 1.00 0.00 C ATOM 529 O PHE A 37 -1.977 3.914 -0.110 1.00 0.00 O ATOM 530 CB PHE A 37 -3.948 2.637 1.997 1.00 0.00 C ATOM 531 CG PHE A 37 -5.325 2.466 2.571 1.00 0.00 C ATOM 532 CD1 PHE A 37 -6.424 2.328 1.739 1.00 0.00 C ATOM 533 CD2 PHE A 37 -5.520 2.442 3.943 1.00 0.00 C ATOM 534 CE1 PHE A 37 -7.693 2.170 2.264 1.00 0.00 C ATOM 535 CE2 PHE A 37 -6.787 2.284 4.473 1.00 0.00 C ATOM 536 CZ PHE A 37 -7.874 2.149 3.633 1.00 0.00 C ATOM 0 H PHE A 37 -4.244 4.684 -0.261 1.00 0.00 H new ATOM 0 HA PHE A 37 -3.651 4.692 2.552 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.858 2.024 1.100 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.216 2.264 2.713 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.288 2.344 0.668 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.673 2.548 4.605 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -8.542 2.063 1.605 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -6.926 2.266 5.544 1.00 0.00 H new ATOM 0 HZ PHE A 37 -8.865 2.027 4.046 1.00 0.00 H new ATOM 546 N HIS A 38 -1.239 4.522 1.927 1.00 0.00 N ATOM 547 CA HIS A 38 0.154 4.635 1.509 1.00 0.00 C ATOM 548 C HIS A 38 0.678 3.298 0.996 1.00 0.00 C ATOM 549 O HIS A 38 0.612 2.285 1.692 1.00 0.00 O ATOM 550 CB HIS A 38 1.019 5.123 2.671 1.00 0.00 C ATOM 551 CG HIS A 38 0.658 6.495 3.152 1.00 0.00 C ATOM 552 ND1 HIS A 38 0.333 6.771 4.463 1.00 0.00 N ATOM 553 CD2 HIS A 38 0.575 7.672 2.489 1.00 0.00 C ATOM 554 CE1 HIS A 38 0.062 8.059 4.585 1.00 0.00 C ATOM 555 NE2 HIS A 38 0.202 8.628 3.402 1.00 0.00 N ATOM 0 H HIS A 38 -1.403 4.736 2.911 1.00 0.00 H new ATOM 0 HA HIS A 38 0.206 5.361 0.697 1.00 0.00 H new ATOM 0 HB2 HIS A 38 0.929 4.421 3.500 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.064 5.119 2.362 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.766 7.830 1.438 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -0.225 8.561 5.497 1.00 0.00 H new ATOM 0 HE2 HIS A 38 0.057 9.617 3.199 1.00 0.00 H new ATOM 563 N GLY A 39 1.198 3.301 -0.228 1.00 0.00 N ATOM 564 CA GLY A 39 1.725 2.083 -0.814 1.00 0.00 C ATOM 565 C GLY A 39 2.730 1.393 0.087 1.00 0.00 C ATOM 566 O GLY A 39 3.072 0.231 -0.128 1.00 0.00 O ATOM 0 H GLY A 39 1.263 4.126 -0.824 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.902 1.400 -1.025 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.198 2.317 -1.768 1.00 0.00 H new ATOM 570 N SER A 40 3.205 2.112 1.099 1.00 0.00 N ATOM 571 CA SER A 40 4.182 1.564 2.034 1.00 0.00 C ATOM 572 C SER A 40 3.487 0.860 3.195 1.00 0.00 C ATOM 573 O SER A 40 3.863 -0.248 3.580 1.00 0.00 O ATOM 574 CB SER A 40 5.089 2.675 2.566 1.00 0.00 C ATOM 575 OG SER A 40 4.327 3.748 3.090 1.00 0.00 O ATOM 0 H SER A 40 2.930 3.075 1.293 1.00 0.00 H new ATOM 0 HA SER A 40 4.789 0.833 1.500 1.00 0.00 H new ATOM 0 HB2 SER A 40 5.742 2.275 3.342 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.732 3.039 1.765 1.00 0.00 H new ATOM 0 HG SER A 40 4.930 4.444 3.425 1.00 0.00 H new ATOM 581 N CYS A 41 2.469 1.510 3.750 1.00 0.00 N ATOM 582 CA CYS A 41 1.720 0.949 4.867 1.00 0.00 C ATOM 583 C CYS A 41 0.926 -0.278 4.429 1.00 0.00 C ATOM 584 O CYS A 41 0.579 -1.131 5.245 1.00 0.00 O ATOM 585 CB CYS A 41 0.774 1.999 5.453 1.00 0.00 C ATOM 586 SG CYS A 41 1.622 3.421 6.213 1.00 0.00 S ATOM 0 H CYS A 41 2.144 2.427 3.443 1.00 0.00 H new ATOM 0 HA CYS A 41 2.433 0.644 5.633 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.116 2.361 4.663 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.141 1.524 6.202 1.00 0.00 H new ATOM 0 HG CYS A 41 0.860 3.943 7.128 1.00 0.00 H new ATOM 591 N VAL A 42 0.642 -0.360 3.132 1.00 0.00 N ATOM 592 CA VAL A 42 -0.110 -1.482 2.584 1.00 0.00 C ATOM 593 C VAL A 42 0.824 -2.528 1.985 1.00 0.00 C ATOM 594 O VAL A 42 0.611 -3.729 2.144 1.00 0.00 O ATOM 595 CB VAL A 42 -1.103 -1.018 1.503 1.00 0.00 C ATOM 596 CG1 VAL A 42 -2.051 0.032 2.064 1.00 0.00 C ATOM 597 CG2 VAL A 42 -0.358 -0.481 0.290 1.00 0.00 C ATOM 0 H VAL A 42 0.922 0.337 2.442 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.666 -1.925 3.411 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.695 -1.876 1.186 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.746 0.348 1.286 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.610 -0.391 2.899 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.478 0.892 2.410 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.076 -0.158 -0.464 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.261 0.365 0.588 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.275 -1.265 -0.125 1.00 0.00 H new ATOM 607 N GLY A 43 1.861 -2.062 1.295 1.00 0.00 N ATOM 608 CA GLY A 43 2.812 -2.971 0.682 1.00 0.00 C ATOM 609 C GLY A 43 2.758 -2.933 -0.832 1.00 0.00 C ATOM 610 O GLY A 43 3.127 -3.901 -1.498 1.00 0.00 O ATOM 0 H GLY A 43 2.059 -1.072 1.150 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.819 -2.716 1.013 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.612 -3.986 1.024 1.00 0.00 H new ATOM 614 N ILE A 44 2.295 -1.813 -1.378 1.00 0.00 N ATOM 615 CA ILE A 44 2.194 -1.654 -2.823 1.00 0.00 C ATOM 616 C ILE A 44 3.078 -0.513 -3.314 1.00 0.00 C ATOM 617 O ILE A 44 3.093 0.569 -2.729 1.00 0.00 O ATOM 618 CB ILE A 44 0.741 -1.386 -3.259 1.00 0.00 C ATOM 619 CG1 ILE A 44 -0.151 -2.574 -2.894 1.00 0.00 C ATOM 620 CG2 ILE A 44 0.679 -1.109 -4.754 1.00 0.00 C ATOM 621 CD1 ILE A 44 -1.630 -2.263 -2.961 1.00 0.00 C ATOM 0 H ILE A 44 1.984 -1.003 -0.841 1.00 0.00 H new ATOM 0 HA ILE A 44 2.532 -2.590 -3.268 1.00 0.00 H new ATOM 0 HB ILE A 44 0.375 -0.505 -2.731 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.068 -3.403 -3.567 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.096 -2.908 -1.886 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.354 -0.922 -5.047 1.00 0.00 H new ATOM 0 HG22 ILE A 44 1.287 -0.235 -4.988 1.00 0.00 H new ATOM 0 HG23 ILE A 44 1.060 -1.972 -5.300 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -2.201 -3.151 -2.690 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.864 -1.455 -2.267 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -1.892 -1.958 -3.974 1.00 0.00 H new ATOM 633 N GLU A 45 3.812 -0.763 -4.394 1.00 0.00 N ATOM 634 CA GLU A 45 4.699 0.245 -4.964 1.00 0.00 C ATOM 635 C GLU A 45 4.004 1.007 -6.089 1.00 0.00 C ATOM 636 O GLU A 45 3.051 0.512 -6.690 1.00 0.00 O ATOM 637 CB GLU A 45 5.979 -0.408 -5.490 1.00 0.00 C ATOM 638 CG GLU A 45 7.024 -0.651 -4.414 1.00 0.00 C ATOM 639 CD GLU A 45 7.096 0.479 -3.405 1.00 0.00 C ATOM 640 OE1 GLU A 45 7.855 1.441 -3.646 1.00 0.00 O ATOM 641 OE2 GLU A 45 6.394 0.401 -2.376 1.00 0.00 O ATOM 0 H GLU A 45 3.810 -1.654 -4.891 1.00 0.00 H new ATOM 0 HA GLU A 45 4.958 0.952 -4.176 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.726 -1.358 -5.960 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.409 0.226 -6.265 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.796 -1.582 -3.895 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.000 -0.777 -4.883 1.00 0.00 H new ATOM 648 N GLU A 46 4.490 2.212 -6.368 1.00 0.00 N ATOM 649 CA GLU A 46 3.915 3.043 -7.420 1.00 0.00 C ATOM 650 C GLU A 46 4.124 2.406 -8.790 1.00 0.00 C ATOM 651 O GLU A 46 3.288 2.543 -9.683 1.00 0.00 O ATOM 652 CB GLU A 46 4.537 4.440 -7.394 1.00 0.00 C ATOM 653 CG GLU A 46 3.785 5.457 -8.236 1.00 0.00 C ATOM 654 CD GLU A 46 4.235 6.881 -7.972 1.00 0.00 C ATOM 655 OE1 GLU A 46 4.191 7.308 -6.799 1.00 0.00 O ATOM 656 OE2 GLU A 46 4.629 7.568 -8.937 1.00 0.00 O ATOM 0 H GLU A 46 5.280 2.635 -5.881 1.00 0.00 H new ATOM 0 HA GLU A 46 2.844 3.127 -7.237 1.00 0.00 H new ATOM 0 HB2 GLU A 46 4.576 4.792 -6.363 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.566 4.377 -7.748 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.927 5.225 -9.292 1.00 0.00 H new ATOM 0 HG3 GLU A 46 2.718 5.374 -8.032 1.00 0.00 H new ATOM 663 N GLU A 47 5.245 1.709 -8.949 1.00 0.00 N ATOM 664 CA GLU A 47 5.564 1.053 -10.211 1.00 0.00 C ATOM 665 C GLU A 47 4.645 -0.141 -10.451 1.00 0.00 C ATOM 666 O GLU A 47 4.511 -0.618 -11.577 1.00 0.00 O ATOM 667 CB GLU A 47 7.024 0.596 -10.219 1.00 0.00 C ATOM 668 CG GLU A 47 7.364 -0.375 -9.101 1.00 0.00 C ATOM 669 CD GLU A 47 8.844 -0.387 -8.768 1.00 0.00 C ATOM 670 OE1 GLU A 47 9.307 0.554 -8.090 1.00 0.00 O ATOM 671 OE2 GLU A 47 9.538 -1.337 -9.186 1.00 0.00 O ATOM 0 H GLU A 47 5.947 1.584 -8.220 1.00 0.00 H new ATOM 0 HA GLU A 47 5.412 1.774 -11.014 1.00 0.00 H new ATOM 0 HB2 GLU A 47 7.243 0.125 -11.177 1.00 0.00 H new ATOM 0 HB3 GLU A 47 7.670 1.470 -10.139 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.797 -0.109 -8.209 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.052 -1.379 -9.389 1.00 0.00 H new ATOM 678 N ASN A 48 4.014 -0.619 -9.383 1.00 0.00 N ATOM 679 CA ASN A 48 3.108 -1.758 -9.476 1.00 0.00 C ATOM 680 C ASN A 48 1.671 -1.293 -9.691 1.00 0.00 C ATOM 681 O ASN A 48 0.895 -1.946 -10.389 1.00 0.00 O ATOM 682 CB ASN A 48 3.196 -2.611 -8.209 1.00 0.00 C ATOM 683 CG ASN A 48 4.350 -3.593 -8.252 1.00 0.00 C ATOM 684 OD1 ASN A 48 4.770 -4.029 -9.324 1.00 0.00 O ATOM 685 ND2 ASN A 48 4.871 -3.946 -7.082 1.00 0.00 N ATOM 0 H ASN A 48 4.114 -0.235 -8.443 1.00 0.00 H new ATOM 0 HA ASN A 48 3.408 -2.361 -10.333 1.00 0.00 H new ATOM 0 HB2 ASN A 48 3.309 -1.959 -7.343 1.00 0.00 H new ATOM 0 HB3 ASN A 48 2.262 -3.158 -8.077 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.650 -4.603 -7.048 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.492 -3.560 -6.217 1.00 0.00 H new ATOM 692 N ALA A 49 1.323 -0.162 -9.087 1.00 0.00 N ATOM 693 CA ALA A 49 -0.019 0.392 -9.215 1.00 0.00 C ATOM 694 C ALA A 49 -0.456 0.440 -10.675 1.00 0.00 C ATOM 695 O ALA A 49 -1.521 -0.064 -11.032 1.00 0.00 O ATOM 696 CB ALA A 49 -0.078 1.781 -8.597 1.00 0.00 C ATOM 0 H ALA A 49 1.953 0.389 -8.504 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.708 -0.261 -8.679 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.086 2.182 -8.700 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.182 1.720 -7.540 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.627 2.437 -9.107 1.00 0.00 H new ATOM 702 N VAL A 50 0.372 1.052 -11.516 1.00 0.00 N ATOM 703 CA VAL A 50 0.071 1.166 -12.938 1.00 0.00 C ATOM 704 C VAL A 50 -0.442 -0.155 -13.499 1.00 0.00 C ATOM 705 O VAL A 50 -1.153 -0.180 -14.503 1.00 0.00 O ATOM 706 CB VAL A 50 1.311 1.605 -13.740 1.00 0.00 C ATOM 707 CG1 VAL A 50 2.391 0.536 -13.681 1.00 0.00 C ATOM 708 CG2 VAL A 50 0.931 1.911 -15.181 1.00 0.00 C ATOM 0 H VAL A 50 1.257 1.476 -11.237 1.00 0.00 H new ATOM 0 HA VAL A 50 -0.705 1.925 -13.038 1.00 0.00 H new ATOM 0 HB VAL A 50 1.709 2.515 -13.291 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.259 0.864 -14.253 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.682 0.369 -12.644 1.00 0.00 H new ATOM 0 HG13 VAL A 50 2.007 -0.393 -14.104 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.818 2.220 -15.734 1.00 0.00 H new ATOM 0 HG22 VAL A 50 0.508 1.019 -15.643 1.00 0.00 H new ATOM 0 HG23 VAL A 50 0.194 2.714 -15.200 1.00 0.00 H new ATOM 718 N ASP A 51 -0.079 -1.251 -12.842 1.00 0.00 N ATOM 719 CA ASP A 51 -0.504 -2.578 -13.274 1.00 0.00 C ATOM 720 C ASP A 51 -1.719 -3.045 -12.479 1.00 0.00 C ATOM 721 O ASP A 51 -2.491 -3.884 -12.943 1.00 0.00 O ATOM 722 CB ASP A 51 0.640 -3.580 -13.116 1.00 0.00 C ATOM 723 CG ASP A 51 1.533 -3.638 -14.341 1.00 0.00 C ATOM 724 OD1 ASP A 51 1.810 -2.569 -14.924 1.00 0.00 O ATOM 725 OD2 ASP A 51 1.955 -4.752 -14.715 1.00 0.00 O ATOM 0 H ASP A 51 0.509 -1.247 -12.008 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.782 -2.519 -14.326 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.239 -3.309 -12.246 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.228 -4.570 -12.923 1.00 0.00 H new ATOM 730 N ILE A 52 -1.882 -2.496 -11.280 1.00 0.00 N ATOM 731 CA ILE A 52 -3.003 -2.856 -10.421 1.00 0.00 C ATOM 732 C ILE A 52 -4.292 -2.194 -10.893 1.00 0.00 C ATOM 733 O ILE A 52 -4.547 -1.026 -10.597 1.00 0.00 O ATOM 734 CB ILE A 52 -2.741 -2.457 -8.957 1.00 0.00 C ATOM 735 CG1 ILE A 52 -1.495 -3.171 -8.426 1.00 0.00 C ATOM 736 CG2 ILE A 52 -3.951 -2.782 -8.095 1.00 0.00 C ATOM 737 CD1 ILE A 52 -0.997 -2.617 -7.110 1.00 0.00 C ATOM 0 H ILE A 52 -1.252 -1.800 -10.881 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.111 -3.939 -10.480 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.567 -1.382 -8.915 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.718 -4.231 -8.304 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.699 -3.096 -9.167 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -3.750 -2.494 -7.063 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -4.818 -2.233 -8.463 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.153 -3.852 -8.140 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.113 -3.170 -6.794 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.742 -1.564 -7.231 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -1.777 -2.717 -6.355 1.00 0.00 H new ATOM 749 N ASP A 53 -5.103 -2.947 -11.628 1.00 0.00 N ATOM 750 CA ASP A 53 -6.369 -2.435 -12.140 1.00 0.00 C ATOM 751 C ASP A 53 -7.297 -2.038 -10.995 1.00 0.00 C ATOM 752 O ASP A 53 -7.910 -0.970 -11.022 1.00 0.00 O ATOM 753 CB ASP A 53 -7.048 -3.482 -13.024 1.00 0.00 C ATOM 754 CG ASP A 53 -7.866 -2.857 -14.137 1.00 0.00 C ATOM 755 OD1 ASP A 53 -8.217 -1.664 -14.018 1.00 0.00 O ATOM 756 OD2 ASP A 53 -8.155 -3.561 -15.127 1.00 0.00 O ATOM 0 H ASP A 53 -4.906 -3.915 -11.883 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.159 -1.548 -12.738 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -6.290 -4.135 -13.457 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.695 -4.108 -12.409 1.00 0.00 H new ATOM 761 N ILE A 54 -7.396 -2.905 -9.994 1.00 0.00 N ATOM 762 CA ILE A 54 -8.249 -2.645 -8.841 1.00 0.00 C ATOM 763 C ILE A 54 -7.528 -2.975 -7.538 1.00 0.00 C ATOM 764 O ILE A 54 -7.517 -4.124 -7.096 1.00 0.00 O ATOM 765 CB ILE A 54 -9.555 -3.459 -8.911 1.00 0.00 C ATOM 766 CG1 ILE A 54 -10.263 -3.213 -10.245 1.00 0.00 C ATOM 767 CG2 ILE A 54 -10.466 -3.100 -7.748 1.00 0.00 C ATOM 768 CD1 ILE A 54 -11.611 -3.891 -10.348 1.00 0.00 C ATOM 0 H ILE A 54 -6.896 -3.794 -9.958 1.00 0.00 H new ATOM 0 HA ILE A 54 -8.491 -1.582 -8.861 1.00 0.00 H new ATOM 0 HB ILE A 54 -9.310 -4.519 -8.841 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -10.393 -2.140 -10.385 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -9.625 -3.565 -11.056 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -11.384 -3.683 -7.812 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -9.960 -3.321 -6.808 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -10.707 -2.038 -7.789 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -12.055 -3.673 -11.319 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -11.486 -4.968 -10.240 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -12.266 -3.521 -9.559 1.00 0.00 H new ATOM 780 N TYR A 55 -6.929 -1.959 -6.927 1.00 0.00 N ATOM 781 CA TYR A 55 -6.205 -2.140 -5.674 1.00 0.00 C ATOM 782 C TYR A 55 -7.152 -2.556 -4.553 1.00 0.00 C ATOM 783 O TYR A 55 -8.265 -2.042 -4.442 1.00 0.00 O ATOM 784 CB TYR A 55 -5.476 -0.851 -5.291 1.00 0.00 C ATOM 785 CG TYR A 55 -5.133 -0.764 -3.821 1.00 0.00 C ATOM 786 CD1 TYR A 55 -4.523 -1.826 -3.165 1.00 0.00 C ATOM 787 CD2 TYR A 55 -5.417 0.382 -3.088 1.00 0.00 C ATOM 788 CE1 TYR A 55 -4.209 -1.751 -1.823 1.00 0.00 C ATOM 789 CE2 TYR A 55 -5.104 0.466 -1.745 1.00 0.00 C ATOM 790 CZ TYR A 55 -4.501 -0.603 -1.117 1.00 0.00 C ATOM 791 OH TYR A 55 -4.187 -0.524 0.221 1.00 0.00 O ATOM 0 H TYR A 55 -6.930 -1.002 -7.279 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.472 -2.934 -5.818 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -4.559 -0.775 -5.875 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -6.098 0.002 -5.562 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -4.290 -2.726 -3.715 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.890 1.221 -3.576 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.737 -2.587 -1.328 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -5.330 1.364 -1.190 1.00 0.00 H new ATOM 0 HH TYR A 55 -4.845 0.040 0.679 1.00 0.00 H new ATOM 801 N HIS A 56 -6.700 -3.489 -3.721 1.00 0.00 N ATOM 802 CA HIS A 56 -7.506 -3.974 -2.606 1.00 0.00 C ATOM 803 C HIS A 56 -6.857 -3.618 -1.272 1.00 0.00 C ATOM 804 O HIS A 56 -5.819 -4.171 -0.907 1.00 0.00 O ATOM 805 CB HIS A 56 -7.695 -5.488 -2.707 1.00 0.00 C ATOM 806 CG HIS A 56 -8.913 -5.890 -3.480 1.00 0.00 C ATOM 807 ND1 HIS A 56 -9.441 -7.163 -3.445 1.00 0.00 N ATOM 808 CD2 HIS A 56 -9.708 -5.177 -4.312 1.00 0.00 C ATOM 809 CE1 HIS A 56 -10.507 -7.216 -4.223 1.00 0.00 C ATOM 810 NE2 HIS A 56 -10.691 -6.024 -4.760 1.00 0.00 N ATOM 0 H HIS A 56 -5.781 -3.924 -3.798 1.00 0.00 H new ATOM 0 HA HIS A 56 -8.481 -3.490 -2.656 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.815 -5.925 -3.179 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -7.758 -5.906 -1.702 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -9.067 -7.942 -2.903 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -9.591 -4.136 -4.574 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -11.124 -8.087 -4.391 1.00 0.00 H new ATOM 819 N CYS A 57 -7.475 -2.691 -0.548 1.00 0.00 N ATOM 820 CA CYS A 57 -6.958 -2.260 0.745 1.00 0.00 C ATOM 821 C CYS A 57 -6.602 -3.461 1.617 1.00 0.00 C ATOM 822 O CYS A 57 -7.092 -4.572 1.416 1.00 0.00 O ATOM 823 CB CYS A 57 -7.986 -1.382 1.462 1.00 0.00 C ATOM 824 SG CYS A 57 -9.371 -2.309 2.197 1.00 0.00 S ATOM 0 H CYS A 57 -8.335 -2.224 -0.835 1.00 0.00 H new ATOM 0 HA CYS A 57 -6.052 -1.679 0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -7.482 -0.819 2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -8.384 -0.655 0.754 1.00 0.00 H new ATOM 0 HG CYS A 57 -10.037 -2.912 1.257 1.00 0.00 H new ATOM 829 N PRO A 58 -5.728 -3.233 2.609 1.00 0.00 N ATOM 830 CA PRO A 58 -5.288 -4.283 3.532 1.00 0.00 C ATOM 831 C PRO A 58 -6.398 -4.726 4.479 1.00 0.00 C ATOM 832 O PRO A 58 -6.165 -5.507 5.402 1.00 0.00 O ATOM 833 CB PRO A 58 -4.153 -3.616 4.313 1.00 0.00 C ATOM 834 CG PRO A 58 -4.451 -2.158 4.242 1.00 0.00 C ATOM 835 CD PRO A 58 -5.104 -1.933 2.907 1.00 0.00 C ATOM 0 HA PRO A 58 -4.987 -5.188 3.005 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -4.125 -3.965 5.345 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -3.182 -3.844 3.873 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -5.111 -1.855 5.055 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -3.539 -1.568 4.335 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -5.843 -1.133 2.951 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -4.376 -1.653 2.146 1.00 0.00 H new ATOM 843 N ASP A 59 -7.605 -4.224 4.244 1.00 0.00 N ATOM 844 CA ASP A 59 -8.752 -4.569 5.075 1.00 0.00 C ATOM 845 C ASP A 59 -9.729 -5.457 4.311 1.00 0.00 C ATOM 846 O ASP A 59 -10.497 -6.211 4.909 1.00 0.00 O ATOM 847 CB ASP A 59 -9.462 -3.302 5.554 1.00 0.00 C ATOM 848 CG ASP A 59 -10.107 -3.479 6.915 1.00 0.00 C ATOM 849 OD1 ASP A 59 -9.414 -3.267 7.931 1.00 0.00 O ATOM 850 OD2 ASP A 59 -11.305 -3.829 6.962 1.00 0.00 O ATOM 0 H ASP A 59 -7.814 -3.576 3.484 1.00 0.00 H new ATOM 0 HA ASP A 59 -8.388 -5.121 5.941 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -8.745 -2.482 5.599 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -10.224 -3.020 4.828 1.00 0.00 H new ATOM 855 N CYS A 60 -9.696 -5.361 2.986 1.00 0.00 N ATOM 856 CA CYS A 60 -10.579 -6.154 2.139 1.00 0.00 C ATOM 857 C CYS A 60 -9.891 -7.439 1.689 1.00 0.00 C ATOM 858 O CYS A 60 -10.541 -8.464 1.486 1.00 0.00 O ATOM 859 CB CYS A 60 -11.015 -5.340 0.919 1.00 0.00 C ATOM 860 SG CYS A 60 -12.017 -3.874 1.322 1.00 0.00 S ATOM 0 H CYS A 60 -9.067 -4.741 2.475 1.00 0.00 H new ATOM 0 HA CYS A 60 -11.460 -6.421 2.723 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -10.127 -5.021 0.373 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -11.586 -5.985 0.251 1.00 0.00 H new ATOM 0 HG CYS A 60 -11.351 -3.101 2.128 1.00 0.00 H new ATOM 865 N GLU A 61 -8.572 -7.375 1.534 1.00 0.00 N ATOM 866 CA GLU A 61 -7.797 -8.534 1.107 1.00 0.00 C ATOM 867 C GLU A 61 -7.958 -9.689 2.091 1.00 0.00 C ATOM 868 O GLU A 61 -7.548 -10.816 1.814 1.00 0.00 O ATOM 869 CB GLU A 61 -6.318 -8.165 0.974 1.00 0.00 C ATOM 870 CG GLU A 61 -5.423 -9.348 0.647 1.00 0.00 C ATOM 871 CD GLU A 61 -3.965 -8.955 0.504 1.00 0.00 C ATOM 872 OE1 GLU A 61 -3.597 -8.421 -0.564 1.00 0.00 O ATOM 873 OE2 GLU A 61 -3.193 -9.181 1.458 1.00 0.00 O ATOM 0 H GLU A 61 -8.019 -6.534 1.698 1.00 0.00 H new ATOM 0 HA GLU A 61 -8.174 -8.853 0.135 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -6.209 -7.411 0.194 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -5.980 -7.711 1.906 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -5.518 -10.098 1.432 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -5.763 -9.811 -0.279 1.00 0.00 H new ATOM 880 N ALA A 62 -8.557 -9.400 3.241 1.00 0.00 N ATOM 881 CA ALA A 62 -8.773 -10.414 4.266 1.00 0.00 C ATOM 882 C ALA A 62 -10.057 -11.193 4.004 1.00 0.00 C ATOM 883 O ALA A 62 -10.309 -12.223 4.630 1.00 0.00 O ATOM 884 CB ALA A 62 -8.816 -9.770 5.644 1.00 0.00 C ATOM 0 H ALA A 62 -8.902 -8.472 3.487 1.00 0.00 H new ATOM 0 HA ALA A 62 -7.939 -11.115 4.231 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -8.978 -10.538 6.400 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -7.871 -9.263 5.838 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -9.630 -9.046 5.682 1.00 0.00 H new ATOM 890 N VAL A 63 -10.868 -10.695 3.076 1.00 0.00 N ATOM 891 CA VAL A 63 -12.127 -11.345 2.731 1.00 0.00 C ATOM 892 C VAL A 63 -12.236 -11.567 1.227 1.00 0.00 C ATOM 893 O VAL A 63 -12.539 -12.671 0.772 1.00 0.00 O ATOM 894 CB VAL A 63 -13.335 -10.517 3.206 1.00 0.00 C ATOM 895 CG1 VAL A 63 -14.626 -11.297 3.013 1.00 0.00 C ATOM 896 CG2 VAL A 63 -13.162 -10.109 4.661 1.00 0.00 C ATOM 0 H VAL A 63 -10.675 -9.843 2.549 1.00 0.00 H new ATOM 0 HA VAL A 63 -12.135 -12.309 3.239 1.00 0.00 H new ATOM 0 HB VAL A 63 -13.392 -9.611 2.603 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -15.469 -10.696 3.354 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -14.753 -11.534 1.957 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -14.582 -12.221 3.589 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -14.025 -9.524 4.980 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -13.079 -11.001 5.282 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -12.258 -9.508 4.766 1.00 0.00 H new ATOM 906 N PHE A 64 -11.988 -10.512 0.459 1.00 0.00 N ATOM 907 CA PHE A 64 -12.059 -10.591 -0.996 1.00 0.00 C ATOM 908 C PHE A 64 -10.861 -11.351 -1.558 1.00 0.00 C ATOM 909 O PHE A 64 -11.020 -12.316 -2.304 1.00 0.00 O ATOM 910 CB PHE A 64 -12.117 -9.187 -1.602 1.00 0.00 C ATOM 911 CG PHE A 64 -13.465 -8.537 -1.480 1.00 0.00 C ATOM 912 CD1 PHE A 64 -13.849 -7.922 -0.300 1.00 0.00 C ATOM 913 CD2 PHE A 64 -14.349 -8.541 -2.547 1.00 0.00 C ATOM 914 CE1 PHE A 64 -15.089 -7.322 -0.185 1.00 0.00 C ATOM 915 CE2 PHE A 64 -15.591 -7.943 -2.438 1.00 0.00 C ATOM 916 CZ PHE A 64 -15.961 -7.334 -1.255 1.00 0.00 C ATOM 0 H PHE A 64 -11.736 -9.592 0.819 1.00 0.00 H new ATOM 0 HA PHE A 64 -12.967 -11.132 -1.262 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -11.373 -8.558 -1.113 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -11.844 -9.243 -2.656 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.171 -7.911 0.541 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -14.065 -9.016 -3.474 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -15.375 -6.845 0.741 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -16.271 -7.952 -3.277 1.00 0.00 H new ATOM 0 HZ PHE A 64 -16.931 -6.868 -1.167 1.00 0.00 H new ATOM 926 N GLY A 65 -9.662 -10.907 -1.195 1.00 0.00 N ATOM 927 CA GLY A 65 -8.455 -11.555 -1.672 1.00 0.00 C ATOM 928 C GLY A 65 -7.440 -10.567 -2.212 1.00 0.00 C ATOM 929 O GLY A 65 -7.362 -9.420 -1.770 1.00 0.00 O ATOM 0 H GLY A 65 -9.505 -10.110 -0.579 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.006 -12.124 -0.858 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -8.714 -12.268 -2.454 1.00 0.00 H new ATOM 933 N PRO A 66 -6.639 -11.011 -3.192 1.00 0.00 N ATOM 934 CA PRO A 66 -5.609 -10.173 -3.813 1.00 0.00 C ATOM 935 C PRO A 66 -6.205 -9.063 -4.671 1.00 0.00 C ATOM 936 O PRO A 66 -7.405 -9.052 -4.943 1.00 0.00 O ATOM 937 CB PRO A 66 -4.826 -11.159 -4.683 1.00 0.00 C ATOM 938 CG PRO A 66 -5.793 -12.253 -4.980 1.00 0.00 C ATOM 939 CD PRO A 66 -6.676 -12.365 -3.768 1.00 0.00 C ATOM 0 HA PRO A 66 -4.998 -9.661 -3.070 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -4.472 -10.685 -5.598 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -3.948 -11.538 -4.160 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -6.379 -12.025 -5.870 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -5.273 -13.192 -5.172 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -7.691 -12.660 -4.036 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -6.302 -13.110 -3.066 1.00 0.00 H new ATOM 947 N SER A 67 -5.358 -8.130 -5.096 1.00 0.00 N ATOM 948 CA SER A 67 -5.803 -7.013 -5.921 1.00 0.00 C ATOM 949 C SER A 67 -5.828 -7.403 -7.396 1.00 0.00 C ATOM 950 O SER A 67 -4.933 -8.096 -7.881 1.00 0.00 O ATOM 951 CB SER A 67 -4.886 -5.805 -5.717 1.00 0.00 C ATOM 952 OG SER A 67 -3.539 -6.131 -6.013 1.00 0.00 O ATOM 0 H SER A 67 -4.361 -8.126 -4.883 1.00 0.00 H new ATOM 0 HA SER A 67 -6.815 -6.748 -5.616 1.00 0.00 H new ATOM 0 HB2 SER A 67 -5.213 -4.984 -6.355 1.00 0.00 H new ATOM 0 HB3 SER A 67 -4.961 -5.457 -4.687 1.00 0.00 H new ATOM 0 HG SER A 67 -2.974 -5.342 -5.876 1.00 0.00 H new ATOM 958 N ILE A 68 -6.860 -6.954 -8.102 1.00 0.00 N ATOM 959 CA ILE A 68 -7.002 -7.254 -9.521 1.00 0.00 C ATOM 960 C ILE A 68 -5.900 -6.587 -10.338 1.00 0.00 C ATOM 961 O ILE A 68 -5.320 -5.588 -9.916 1.00 0.00 O ATOM 962 CB ILE A 68 -8.371 -6.799 -10.059 1.00 0.00 C ATOM 963 CG1 ILE A 68 -9.491 -7.269 -9.128 1.00 0.00 C ATOM 964 CG2 ILE A 68 -8.590 -7.328 -11.468 1.00 0.00 C ATOM 965 CD1 ILE A 68 -9.571 -8.773 -8.991 1.00 0.00 C ATOM 0 H ILE A 68 -7.610 -6.381 -7.715 1.00 0.00 H new ATOM 0 HA ILE A 68 -6.922 -8.336 -9.623 1.00 0.00 H new ATOM 0 HB ILE A 68 -8.386 -5.710 -10.095 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -9.341 -6.830 -8.142 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -10.444 -6.895 -9.502 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -9.562 -6.997 -11.834 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -7.807 -6.949 -12.125 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -8.558 -8.417 -11.457 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -10.387 -9.034 -8.317 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -9.752 -9.218 -9.969 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -8.632 -9.152 -8.588 1.00 0.00 H new ATOM 977 N MET A 69 -5.619 -7.147 -11.510 1.00 0.00 N ATOM 978 CA MET A 69 -4.589 -6.604 -12.388 1.00 0.00 C ATOM 979 C MET A 69 -5.147 -6.338 -13.782 1.00 0.00 C ATOM 980 O MET A 69 -6.037 -7.048 -14.251 1.00 0.00 O ATOM 981 CB MET A 69 -3.403 -7.567 -12.475 1.00 0.00 C ATOM 982 CG MET A 69 -2.783 -7.892 -11.126 1.00 0.00 C ATOM 983 SD MET A 69 -1.042 -8.345 -11.253 1.00 0.00 S ATOM 984 CE MET A 69 -0.273 -6.727 -11.282 1.00 0.00 C ATOM 0 H MET A 69 -6.090 -7.976 -11.873 1.00 0.00 H new ATOM 0 HA MET A 69 -4.249 -5.658 -11.966 1.00 0.00 H new ATOM 0 HB2 MET A 69 -3.731 -8.493 -12.947 1.00 0.00 H new ATOM 0 HB3 MET A 69 -2.640 -7.133 -13.121 1.00 0.00 H new ATOM 0 HG2 MET A 69 -2.883 -7.029 -10.467 1.00 0.00 H new ATOM 0 HG3 MET A 69 -3.335 -8.711 -10.665 1.00 0.00 H new ATOM 0 HE1 MET A 69 0.523 -6.716 -12.026 1.00 0.00 H new ATOM 0 HE2 MET A 69 -1.019 -5.974 -11.537 1.00 0.00 H new ATOM 0 HE3 MET A 69 0.145 -6.505 -10.300 1.00 0.00 H new ATOM 994 N LYS A 70 -4.619 -5.312 -14.441 1.00 0.00 N ATOM 995 CA LYS A 70 -5.063 -4.953 -15.782 1.00 0.00 C ATOM 996 C LYS A 70 -4.744 -6.064 -16.777 1.00 0.00 C ATOM 997 O LYS A 70 -3.918 -6.934 -16.506 1.00 0.00 O ATOM 998 CB LYS A 70 -4.400 -3.648 -16.229 1.00 0.00 C ATOM 999 CG LYS A 70 -4.674 -2.478 -15.300 1.00 0.00 C ATOM 1000 CD LYS A 70 -4.344 -1.151 -15.963 1.00 0.00 C ATOM 1001 CE LYS A 70 -4.057 -0.069 -14.932 1.00 0.00 C ATOM 1002 NZ LYS A 70 -3.532 1.173 -15.564 1.00 0.00 N ATOM 0 H LYS A 70 -3.882 -4.714 -14.067 1.00 0.00 H new ATOM 0 HA LYS A 70 -6.144 -4.814 -15.754 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -3.323 -3.802 -16.298 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -4.751 -3.396 -17.230 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -5.723 -2.486 -15.002 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -4.084 -2.588 -14.390 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -3.478 -1.274 -16.614 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -5.177 -0.842 -16.595 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -4.970 0.161 -14.383 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -3.334 -0.441 -14.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -3.977 2.002 -15.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -2.502 1.221 -15.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -3.750 1.164 -16.581 1.00 0.00 H new