USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 491 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 Single : A 10 HIS : no HD1:sc= -0.281 X(o=-0.28,f=-0.068) USER MOD Single : A 19 LYS NZ :NH3+ -166:sc= -0.196 (180deg=-0.955) USER MOD Single : A 20 LYS NZ :NH3+ -164:sc= -0.0361 (180deg=-0.373) USER MOD Single : A 22 LYS NZ :NH3+ 160:sc= -0.0228 (180deg=-0.29) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -70:sc= 0.305 USER MOD Single : A 31 GLN : amide:sc= -1.41! K(o=-1.4!,f=-0.026) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.326 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.881 K(o=-0.88,f=-0.27) USER MOD Single : A 46 HIS : no HD1:sc= -0.209 X(o=-0.21,f=0) USER MOD Single : A 49 LYS NZ :NH3+ -162:sc=-0.00713 (180deg=-0.146) USER MOD Single : A 52 GLN : amide:sc= -3.09! K(o=-3.1!,f=-0.57) USER MOD Single : A 56 ASN : amide:sc= -0.578 K(o=-0.58,f=-2.2!) USER MOD Single : A 60 THR OG1 : rot 178:sc= -0.59 USER MOD Single : A 61 LYS NZ :NH3+ -162:sc= -0.0108 (180deg=-0.181) USER MOD ----------------------------------------------------------------- ATOM 110 N ASP A 8 10.733 3.379 -0.494 1.00 0.00 N ATOM 111 CA ASP A 8 9.467 2.770 -0.973 1.00 0.00 C ATOM 112 C ASP A 8 8.701 3.726 -1.885 1.00 0.00 C ATOM 113 O ASP A 8 9.128 4.825 -2.183 1.00 0.00 O ATOM 114 CB ASP A 8 8.595 2.415 0.233 1.00 0.00 C ATOM 115 CG ASP A 8 9.464 1.772 1.320 1.00 0.00 C ATOM 116 OD1 ASP A 8 10.503 1.232 0.976 1.00 0.00 O ATOM 117 OD2 ASP A 8 9.078 1.833 2.475 1.00 0.00 O ATOM 0 HA ASP A 8 9.710 1.875 -1.545 1.00 0.00 H new ATOM 0 HB2 ASP A 8 8.111 3.311 0.622 1.00 0.00 H new ATOM 0 HB3 ASP A 8 7.802 1.729 -0.067 1.00 0.00 H new ATOM 122 N TRP A 9 7.555 3.291 -2.312 1.00 0.00 N ATOM 123 CA TRP A 9 6.691 4.103 -3.206 1.00 0.00 C ATOM 124 C TRP A 9 6.155 5.299 -2.421 1.00 0.00 C ATOM 125 O TRP A 9 5.453 5.132 -1.442 1.00 0.00 O ATOM 126 CB TRP A 9 5.513 3.224 -3.628 1.00 0.00 C ATOM 127 CG TRP A 9 5.957 2.190 -4.619 1.00 0.00 C ATOM 128 CD1 TRP A 9 7.044 1.383 -4.496 1.00 0.00 C ATOM 129 CD2 TRP A 9 5.283 1.772 -5.839 1.00 0.00 C ATOM 130 NE1 TRP A 9 7.119 0.557 -5.605 1.00 0.00 N ATOM 131 CE2 TRP A 9 6.047 0.744 -6.453 1.00 0.00 C ATOM 132 CE3 TRP A 9 4.100 2.201 -6.481 1.00 0.00 C ATOM 133 CZ2 TRP A 9 5.647 0.156 -7.663 1.00 0.00 C ATOM 134 CZ3 TRP A 9 3.690 1.609 -7.694 1.00 0.00 C ATOM 135 CH2 TRP A 9 4.462 0.590 -8.285 1.00 0.00 C ATOM 0 H TRP A 9 7.169 2.378 -2.071 1.00 0.00 H new ATOM 0 HA TRP A 9 7.249 4.453 -4.075 1.00 0.00 H new ATOM 0 HB2 TRP A 9 5.084 2.736 -2.753 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.729 3.842 -4.065 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.737 1.386 -3.668 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.874 -0.108 -5.774 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.505 2.988 -6.040 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.244 -0.623 -8.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.779 1.939 -8.172 1.00 0.00 H new ATOM 0 HH2 TRP A 9 4.145 0.142 -9.215 1.00 0.00 H new ATOM 146 N HIS A 10 6.456 6.503 -2.837 1.00 0.00 N ATOM 147 CA HIS A 10 5.938 7.695 -2.104 1.00 0.00 C ATOM 148 C HIS A 10 4.449 7.491 -1.813 1.00 0.00 C ATOM 149 O HIS A 10 3.774 6.739 -2.485 1.00 0.00 O ATOM 150 CB HIS A 10 6.119 8.954 -2.963 1.00 0.00 C ATOM 151 CG HIS A 10 6.006 10.177 -2.093 1.00 0.00 C ATOM 152 ND1 HIS A 10 7.015 10.557 -1.223 1.00 0.00 N ATOM 153 CD2 HIS A 10 5.011 11.113 -1.944 1.00 0.00 C ATOM 154 CE1 HIS A 10 6.610 11.674 -0.593 1.00 0.00 C ATOM 155 NE2 HIS A 10 5.396 12.057 -0.997 1.00 0.00 N ATOM 0 H HIS A 10 7.036 6.711 -3.650 1.00 0.00 H new ATOM 0 HA HIS A 10 6.488 7.816 -1.171 1.00 0.00 H new ATOM 0 HB2 HIS A 10 7.091 8.934 -3.456 1.00 0.00 H new ATOM 0 HB3 HIS A 10 5.364 8.983 -3.749 1.00 0.00 H new ATOM 0 HD2 HIS A 10 4.073 11.116 -2.480 1.00 0.00 H new ATOM 0 HE1 HIS A 10 7.195 12.197 0.149 1.00 0.00 H new ATOM 0 HE2 HIS A 10 4.865 12.868 -0.679 1.00 0.00 H new ATOM 163 N ARG A 11 3.934 8.147 -0.816 1.00 0.00 N ATOM 164 CA ARG A 11 2.493 7.979 -0.493 1.00 0.00 C ATOM 165 C ARG A 11 1.661 8.197 -1.763 1.00 0.00 C ATOM 166 O ARG A 11 0.657 7.544 -1.987 1.00 0.00 O ATOM 167 CB ARG A 11 2.093 9.000 0.578 1.00 0.00 C ATOM 168 CG ARG A 11 3.229 9.143 1.593 1.00 0.00 C ATOM 169 CD ARG A 11 2.715 9.889 2.824 1.00 0.00 C ATOM 170 NE ARG A 11 3.799 9.960 3.845 1.00 0.00 N ATOM 171 CZ ARG A 11 3.683 10.772 4.858 1.00 0.00 C ATOM 172 NH1 ARG A 11 2.617 11.513 4.975 1.00 0.00 N ATOM 173 NH2 ARG A 11 4.632 10.848 5.749 1.00 0.00 N ATOM 0 H ARG A 11 4.446 8.790 -0.212 1.00 0.00 H new ATOM 0 HA ARG A 11 2.312 6.973 -0.115 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.880 9.964 0.116 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.180 8.679 1.080 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.603 8.160 1.879 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.064 9.684 1.148 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.394 10.893 2.547 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.845 9.378 3.236 1.00 0.00 H new ATOM 0 HE ARG A 11 4.629 9.375 3.751 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.877 11.456 4.275 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.523 12.150 5.766 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.468 10.271 5.654 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.538 11.484 6.541 1.00 0.00 H new ATOM 187 N ALA A 12 2.078 9.111 -2.593 1.00 0.00 N ATOM 188 CA ALA A 12 1.329 9.387 -3.854 1.00 0.00 C ATOM 189 C ALA A 12 1.693 8.343 -4.906 1.00 0.00 C ATOM 190 O ALA A 12 0.946 8.096 -5.824 1.00 0.00 O ATOM 191 CB ALA A 12 1.699 10.778 -4.367 1.00 0.00 C ATOM 0 H ALA A 12 2.911 9.683 -2.453 1.00 0.00 H new ATOM 0 HA ALA A 12 0.258 9.342 -3.658 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.154 10.983 -5.288 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.437 11.524 -3.617 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.770 10.821 -4.563 1.00 0.00 H new ATOM 197 N ASP A 13 2.830 7.719 -4.781 1.00 0.00 N ATOM 198 CA ASP A 13 3.204 6.684 -5.781 1.00 0.00 C ATOM 199 C ASP A 13 2.260 5.507 -5.585 1.00 0.00 C ATOM 200 O ASP A 13 2.014 4.722 -6.480 1.00 0.00 O ATOM 201 CB ASP A 13 4.647 6.241 -5.554 1.00 0.00 C ATOM 202 CG ASP A 13 5.604 7.312 -6.080 1.00 0.00 C ATOM 203 OD1 ASP A 13 5.192 8.457 -6.170 1.00 0.00 O ATOM 204 OD2 ASP A 13 6.733 6.968 -6.389 1.00 0.00 O ATOM 0 H ASP A 13 3.510 7.879 -4.038 1.00 0.00 H new ATOM 0 HA ASP A 13 3.126 7.076 -6.795 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.823 6.073 -4.492 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.831 5.294 -6.062 1.00 0.00 H new ATOM 209 N VAL A 14 1.713 5.404 -4.408 1.00 0.00 N ATOM 210 CA VAL A 14 0.763 4.303 -4.111 1.00 0.00 C ATOM 211 C VAL A 14 -0.589 4.622 -4.755 1.00 0.00 C ATOM 212 O VAL A 14 -1.114 3.849 -5.529 1.00 0.00 O ATOM 213 CB VAL A 14 0.591 4.187 -2.589 1.00 0.00 C ATOM 214 CG1 VAL A 14 -0.574 3.248 -2.256 1.00 0.00 C ATOM 215 CG2 VAL A 14 1.882 3.639 -1.976 1.00 0.00 C ATOM 0 H VAL A 14 1.886 6.043 -3.632 1.00 0.00 H new ATOM 0 HA VAL A 14 1.145 3.363 -4.509 1.00 0.00 H new ATOM 0 HB VAL A 14 0.376 5.173 -2.178 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.685 3.175 -1.174 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.494 3.641 -2.689 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.373 2.259 -2.668 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.765 3.555 -0.896 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.095 2.656 -2.395 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.707 4.316 -2.200 1.00 0.00 H new ATOM 225 N ILE A 15 -1.160 5.751 -4.432 1.00 0.00 N ATOM 226 CA ILE A 15 -2.488 6.110 -5.016 1.00 0.00 C ATOM 227 C ILE A 15 -2.321 6.594 -6.459 1.00 0.00 C ATOM 228 O ILE A 15 -3.049 6.194 -7.337 1.00 0.00 O ATOM 229 CB ILE A 15 -3.134 7.208 -4.168 1.00 0.00 C ATOM 230 CG1 ILE A 15 -3.262 6.709 -2.719 1.00 0.00 C ATOM 231 CG2 ILE A 15 -4.526 7.532 -4.725 1.00 0.00 C ATOM 232 CD1 ILE A 15 -3.537 7.876 -1.766 1.00 0.00 C ATOM 0 H ILE A 15 -0.767 6.440 -3.791 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.128 5.228 -5.019 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.519 8.107 -4.195 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.069 5.979 -2.650 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.345 6.199 -2.422 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.986 8.314 -4.121 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.435 7.875 -5.755 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.147 6.637 -4.695 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.624 7.500 -0.746 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.716 8.591 -1.820 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.467 8.368 -2.052 1.00 0.00 H new ATOM 244 N ALA A 16 -1.379 7.451 -6.721 1.00 0.00 N ATOM 245 CA ALA A 16 -1.205 7.924 -8.123 1.00 0.00 C ATOM 246 C ALA A 16 -1.042 6.706 -9.033 1.00 0.00 C ATOM 247 O ALA A 16 -1.658 6.608 -10.074 1.00 0.00 O ATOM 248 CB ALA A 16 0.036 8.814 -8.227 1.00 0.00 C ATOM 0 H ALA A 16 -0.729 7.841 -6.038 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.077 8.504 -8.426 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.154 9.155 -9.256 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.079 9.676 -7.570 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.917 8.246 -7.929 1.00 0.00 H new ATOM 254 N GLY A 17 -0.217 5.771 -8.639 1.00 0.00 N ATOM 255 CA GLY A 17 -0.003 4.550 -9.469 1.00 0.00 C ATOM 256 C GLY A 17 -1.282 3.704 -9.508 1.00 0.00 C ATOM 257 O GLY A 17 -1.752 3.325 -10.562 1.00 0.00 O ATOM 0 H GLY A 17 0.320 5.802 -7.773 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.284 4.835 -10.481 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.818 3.962 -9.059 1.00 0.00 H new ATOM 261 N LEU A 18 -1.841 3.399 -8.367 1.00 0.00 N ATOM 262 CA LEU A 18 -3.086 2.573 -8.334 1.00 0.00 C ATOM 263 C LEU A 18 -4.215 3.335 -9.041 1.00 0.00 C ATOM 264 O LEU A 18 -4.808 2.853 -9.987 1.00 0.00 O ATOM 265 CB LEU A 18 -3.470 2.315 -6.866 1.00 0.00 C ATOM 266 CG LEU A 18 -2.612 1.165 -6.287 1.00 0.00 C ATOM 267 CD1 LEU A 18 -2.589 1.233 -4.753 1.00 0.00 C ATOM 268 CD2 LEU A 18 -3.191 -0.197 -6.703 1.00 0.00 C ATOM 0 H LEU A 18 -1.489 3.686 -7.454 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.922 1.623 -8.842 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.322 3.221 -6.278 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.528 2.060 -6.798 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.600 1.274 -6.678 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.981 0.417 -4.362 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.164 2.186 -4.437 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.605 1.144 -4.370 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.576 -0.996 -6.288 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.210 -0.290 -6.326 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.198 -0.272 -7.790 1.00 0.00 H new ATOM 280 N LYS A 19 -4.508 4.520 -8.589 1.00 0.00 N ATOM 281 CA LYS A 19 -5.594 5.331 -9.218 1.00 0.00 C ATOM 282 C LYS A 19 -5.321 5.484 -10.717 1.00 0.00 C ATOM 283 O LYS A 19 -6.188 5.862 -11.482 1.00 0.00 O ATOM 284 CB LYS A 19 -5.616 6.713 -8.553 1.00 0.00 C ATOM 285 CG LYS A 19 -6.953 7.407 -8.816 1.00 0.00 C ATOM 286 CD LYS A 19 -6.945 8.785 -8.145 1.00 0.00 C ATOM 287 CE LYS A 19 -8.366 9.362 -8.136 1.00 0.00 C ATOM 288 NZ LYS A 19 -9.091 8.926 -9.363 1.00 0.00 N ATOM 0 H LYS A 19 -4.039 4.969 -7.803 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.556 4.836 -9.084 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.457 6.610 -7.480 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.800 7.323 -8.939 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.117 7.512 -9.888 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.773 6.804 -8.426 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.569 8.702 -7.125 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.272 9.457 -8.679 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.900 9.026 -7.247 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.327 10.450 -8.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.953 9.496 -9.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.477 9.054 -10.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.349 7.922 -9.275 1.00 0.00 H new ATOM 302 N LYS A 20 -4.125 5.191 -11.146 1.00 0.00 N ATOM 303 CA LYS A 20 -3.804 5.318 -12.594 1.00 0.00 C ATOM 304 C LYS A 20 -4.701 4.380 -13.386 1.00 0.00 C ATOM 305 O LYS A 20 -5.076 4.657 -14.508 1.00 0.00 O ATOM 306 CB LYS A 20 -2.328 4.973 -12.847 1.00 0.00 C ATOM 307 CG LYS A 20 -1.892 5.482 -14.235 1.00 0.00 C ATOM 308 CD LYS A 20 -1.417 6.939 -14.141 1.00 0.00 C ATOM 309 CE LYS A 20 -1.019 7.436 -15.533 1.00 0.00 C ATOM 310 NZ LYS A 20 0.177 6.683 -16.004 1.00 0.00 N ATOM 0 H LYS A 20 -3.357 4.869 -10.557 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.976 6.346 -12.913 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.704 5.423 -12.074 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.183 3.894 -12.785 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.090 4.855 -14.625 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.724 5.408 -14.935 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.210 7.566 -13.732 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.569 7.013 -13.460 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.846 7.300 -16.230 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.801 8.504 -15.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.610 7.185 -16.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.867 6.607 -15.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.110 5.730 -16.307 1.00 0.00 H new ATOM 324 N ARG A 21 -5.074 3.286 -12.795 1.00 0.00 N ATOM 325 CA ARG A 21 -5.979 2.336 -13.484 1.00 0.00 C ATOM 326 C ARG A 21 -7.386 2.665 -13.011 1.00 0.00 C ATOM 327 O ARG A 21 -8.022 3.570 -13.513 1.00 0.00 O ATOM 328 CB ARG A 21 -5.613 0.901 -13.087 1.00 0.00 C ATOM 329 CG ARG A 21 -4.385 0.451 -13.885 1.00 0.00 C ATOM 330 CD ARG A 21 -3.781 -0.816 -13.261 1.00 0.00 C ATOM 331 NE ARG A 21 -2.975 -1.537 -14.287 1.00 0.00 N ATOM 332 CZ ARG A 21 -2.087 -2.420 -13.917 1.00 0.00 C ATOM 333 NH1 ARG A 21 -1.858 -2.630 -12.650 1.00 0.00 N ATOM 334 NH2 ARG A 21 -1.415 -3.081 -14.819 1.00 0.00 N ATOM 0 H ARG A 21 -4.788 3.007 -11.856 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.899 2.418 -14.568 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.405 0.849 -12.018 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.452 0.233 -13.281 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.666 0.257 -14.920 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.641 1.247 -13.901 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.154 -0.552 -12.410 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.574 -1.463 -12.885 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.117 -1.341 -15.278 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.373 -2.104 -11.945 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.164 -3.321 -12.365 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.584 -2.907 -15.810 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.721 -3.771 -14.533 1.00 0.00 H new ATOM 348 N LYS A 22 -7.868 1.968 -12.027 1.00 0.00 N ATOM 349 CA LYS A 22 -9.219 2.282 -11.487 1.00 0.00 C ATOM 350 C LYS A 22 -9.296 1.821 -10.031 1.00 0.00 C ATOM 351 O LYS A 22 -10.173 1.062 -9.668 1.00 0.00 O ATOM 352 CB LYS A 22 -10.309 1.564 -12.293 1.00 0.00 C ATOM 353 CG LYS A 22 -10.418 2.167 -13.698 1.00 0.00 C ATOM 354 CD LYS A 22 -11.745 1.737 -14.332 1.00 0.00 C ATOM 355 CE LYS A 22 -11.765 2.127 -15.811 1.00 0.00 C ATOM 356 NZ LYS A 22 -10.843 1.238 -16.572 1.00 0.00 N ATOM 0 H LYS A 22 -7.387 1.193 -11.571 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.380 3.358 -11.557 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.078 0.501 -12.363 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.266 1.649 -11.779 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.363 3.254 -13.645 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.583 1.835 -14.315 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -11.875 0.660 -14.229 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -12.577 2.210 -13.811 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -12.777 2.043 -16.207 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -11.463 3.168 -15.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.094 1.259 -17.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.864 1.568 -16.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.926 0.265 -16.215 1.00 0.00 H new ATOM 370 N LEU A 23 -8.382 2.252 -9.197 1.00 0.00 N ATOM 371 CA LEU A 23 -8.401 1.812 -7.761 1.00 0.00 C ATOM 372 C LEU A 23 -8.193 3.007 -6.828 1.00 0.00 C ATOM 373 O LEU A 23 -7.522 3.963 -7.154 1.00 0.00 O ATOM 374 CB LEU A 23 -7.259 0.824 -7.521 1.00 0.00 C ATOM 375 CG LEU A 23 -7.532 -0.527 -8.191 1.00 0.00 C ATOM 376 CD1 LEU A 23 -6.296 -1.404 -7.991 1.00 0.00 C ATOM 377 CD2 LEU A 23 -8.761 -1.210 -7.555 1.00 0.00 C ATOM 0 H LEU A 23 -7.624 2.888 -9.445 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.367 1.351 -7.557 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.329 1.241 -7.907 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.122 0.678 -6.449 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.738 -0.381 -9.251 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.460 -2.375 -8.458 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.431 -0.923 -8.447 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.115 -1.540 -6.925 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.939 -2.168 -8.044 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.577 -1.373 -6.493 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.636 -0.572 -7.678 1.00 0.00 H new ATOM 389 N SER A 24 -8.752 2.935 -5.650 1.00 0.00 N ATOM 390 CA SER A 24 -8.581 4.034 -4.659 1.00 0.00 C ATOM 391 C SER A 24 -8.667 3.429 -3.254 1.00 0.00 C ATOM 392 O SER A 24 -9.501 2.589 -2.993 1.00 0.00 O ATOM 393 CB SER A 24 -9.683 5.079 -4.849 1.00 0.00 C ATOM 394 OG SER A 24 -10.950 4.436 -4.857 1.00 0.00 O ATOM 0 H SER A 24 -9.325 2.154 -5.330 1.00 0.00 H new ATOM 0 HA SER A 24 -7.616 4.521 -4.797 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.642 5.816 -4.047 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.531 5.618 -5.784 1.00 0.00 H new ATOM 0 HG SER A 24 -11.656 5.105 -4.977 1.00 0.00 H new ATOM 400 N LEU A 25 -7.802 3.823 -2.354 1.00 0.00 N ATOM 401 CA LEU A 25 -7.844 3.241 -0.973 1.00 0.00 C ATOM 402 C LEU A 25 -9.291 3.179 -0.469 1.00 0.00 C ATOM 403 O LEU A 25 -9.694 2.237 0.178 1.00 0.00 O ATOM 404 CB LEU A 25 -7.015 4.106 -0.017 1.00 0.00 C ATOM 405 CG LEU A 25 -5.548 4.165 -0.490 1.00 0.00 C ATOM 406 CD1 LEU A 25 -4.886 5.437 0.047 1.00 0.00 C ATOM 407 CD2 LEU A 25 -4.776 2.944 0.031 1.00 0.00 C ATOM 0 H LEU A 25 -7.072 4.518 -2.512 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.430 2.233 -1.007 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.431 5.112 0.028 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.064 3.695 0.992 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.531 4.168 -1.580 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.850 5.477 -0.288 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.422 6.311 -0.325 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.915 5.430 1.137 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.742 2.996 -0.309 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.800 2.936 1.121 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.238 2.033 -0.349 1.00 0.00 H new ATOM 419 N SER A 26 -10.074 4.179 -0.753 1.00 0.00 N ATOM 420 CA SER A 26 -11.487 4.168 -0.283 1.00 0.00 C ATOM 421 C SER A 26 -12.222 2.966 -0.880 1.00 0.00 C ATOM 422 O SER A 26 -13.101 2.395 -0.263 1.00 0.00 O ATOM 423 CB SER A 26 -12.175 5.456 -0.727 1.00 0.00 C ATOM 424 OG SER A 26 -13.447 5.552 -0.099 1.00 0.00 O ATOM 0 H SER A 26 -9.799 5.002 -1.289 1.00 0.00 H new ATOM 0 HA SER A 26 -11.506 4.096 0.804 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.562 6.318 -0.465 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.291 5.465 -1.811 1.00 0.00 H new ATOM 0 HG SER A 26 -13.890 6.379 -0.382 1.00 0.00 H new ATOM 430 N ALA A 27 -11.878 2.584 -2.075 1.00 0.00 N ATOM 431 CA ALA A 27 -12.561 1.425 -2.716 1.00 0.00 C ATOM 432 C ALA A 27 -12.091 0.117 -2.074 1.00 0.00 C ATOM 433 O ALA A 27 -12.890 -0.710 -1.679 1.00 0.00 O ATOM 434 CB ALA A 27 -12.228 1.407 -4.209 1.00 0.00 C ATOM 0 H ALA A 27 -11.151 3.024 -2.639 1.00 0.00 H new ATOM 0 HA ALA A 27 -13.638 1.522 -2.577 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -12.725 0.561 -4.683 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.571 2.334 -4.669 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.150 1.314 -4.340 1.00 0.00 H new ATOM 440 N LEU A 28 -10.806 -0.084 -1.963 1.00 0.00 N ATOM 441 CA LEU A 28 -10.304 -1.349 -1.350 1.00 0.00 C ATOM 442 C LEU A 28 -10.779 -1.420 0.109 1.00 0.00 C ATOM 443 O LEU A 28 -10.954 -2.487 0.663 1.00 0.00 O ATOM 444 CB LEU A 28 -8.748 -1.417 -1.393 1.00 0.00 C ATOM 445 CG LEU A 28 -8.169 -0.397 -2.381 1.00 0.00 C ATOM 446 CD1 LEU A 28 -6.643 -0.380 -2.261 1.00 0.00 C ATOM 447 CD2 LEU A 28 -8.552 -0.786 -3.807 1.00 0.00 C ATOM 0 H LEU A 28 -10.084 0.569 -2.268 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.697 -2.192 -1.919 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.347 -1.229 -0.397 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.434 -2.421 -1.679 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.569 0.590 -2.151 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.231 0.345 -2.963 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.361 -0.102 -1.245 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.249 -1.370 -2.489 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.139 -0.059 -4.506 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.153 -1.775 -4.034 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.638 -0.803 -3.900 1.00 0.00 H new ATOM 459 N SER A 29 -10.983 -0.291 0.729 1.00 0.00 N ATOM 460 CA SER A 29 -11.429 -0.288 2.152 1.00 0.00 C ATOM 461 C SER A 29 -12.839 -0.884 2.267 1.00 0.00 C ATOM 462 O SER A 29 -13.073 -1.817 3.009 1.00 0.00 O ATOM 463 CB SER A 29 -11.462 1.151 2.667 1.00 0.00 C ATOM 464 OG SER A 29 -12.668 1.775 2.244 1.00 0.00 O ATOM 0 H SER A 29 -10.860 0.632 0.312 1.00 0.00 H new ATOM 0 HA SER A 29 -10.733 -0.886 2.741 1.00 0.00 H new ATOM 0 HB2 SER A 29 -11.396 1.161 3.755 1.00 0.00 H new ATOM 0 HB3 SER A 29 -10.602 1.704 2.290 1.00 0.00 H new ATOM 0 HG SER A 29 -12.637 1.925 1.276 1.00 0.00 H new ATOM 470 N ARG A 30 -13.786 -0.331 1.554 1.00 0.00 N ATOM 471 CA ARG A 30 -15.184 -0.842 1.628 1.00 0.00 C ATOM 472 C ARG A 30 -15.302 -2.224 0.972 1.00 0.00 C ATOM 473 O ARG A 30 -16.251 -2.945 1.204 1.00 0.00 O ATOM 474 CB ARG A 30 -16.123 0.141 0.921 1.00 0.00 C ATOM 475 CG ARG A 30 -15.697 0.304 -0.541 1.00 0.00 C ATOM 476 CD ARG A 30 -16.628 1.298 -1.238 1.00 0.00 C ATOM 477 NE ARG A 30 -18.021 0.765 -1.225 1.00 0.00 N ATOM 478 CZ ARG A 30 -19.024 1.552 -1.505 1.00 0.00 C ATOM 479 NH1 ARG A 30 -18.805 2.809 -1.782 1.00 0.00 N ATOM 480 NH2 ARG A 30 -20.243 1.086 -1.503 1.00 0.00 N ATOM 0 H ARG A 30 -13.648 0.457 0.921 1.00 0.00 H new ATOM 0 HA ARG A 30 -15.462 -0.936 2.678 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -17.150 -0.222 0.972 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -16.101 1.107 1.426 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.667 0.657 -0.593 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -15.730 -0.659 -1.050 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -16.591 2.263 -0.733 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -16.299 1.463 -2.264 1.00 0.00 H new ATOM 0 HE ARG A 30 -18.190 -0.215 -0.997 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -17.852 3.173 -1.779 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -19.587 3.427 -2.001 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -20.414 0.105 -1.282 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -21.025 1.703 -1.722 1.00 0.00 H new ATOM 494 N GLN A 31 -14.367 -2.598 0.143 1.00 0.00 N ATOM 495 CA GLN A 31 -14.463 -3.925 -0.530 1.00 0.00 C ATOM 496 C GLN A 31 -14.340 -5.062 0.497 1.00 0.00 C ATOM 497 O GLN A 31 -14.951 -6.100 0.341 1.00 0.00 O ATOM 498 CB GLN A 31 -13.344 -4.048 -1.581 1.00 0.00 C ATOM 499 CG GLN A 31 -13.780 -3.383 -2.893 1.00 0.00 C ATOM 500 CD GLN A 31 -12.583 -3.278 -3.843 1.00 0.00 C ATOM 501 OE1 GLN A 31 -12.653 -2.605 -4.852 1.00 0.00 O ATOM 502 NE2 GLN A 31 -11.482 -3.921 -3.563 1.00 0.00 N ATOM 0 H GLN A 31 -13.544 -2.045 -0.097 1.00 0.00 H new ATOM 0 HA GLN A 31 -15.435 -4.004 -1.018 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -12.433 -3.578 -1.211 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -13.112 -5.099 -1.756 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -14.576 -3.964 -3.359 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.185 -2.391 -2.692 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -11.423 -4.486 -2.716 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -10.681 -3.858 -4.191 1.00 0.00 H new ATOM 511 N PHE A 32 -13.549 -4.889 1.531 1.00 0.00 N ATOM 512 CA PHE A 32 -13.382 -5.983 2.550 1.00 0.00 C ATOM 513 C PHE A 32 -14.143 -5.643 3.838 1.00 0.00 C ATOM 514 O PHE A 32 -14.682 -6.517 4.487 1.00 0.00 O ATOM 515 CB PHE A 32 -11.893 -6.160 2.863 1.00 0.00 C ATOM 516 CG PHE A 32 -11.207 -6.768 1.664 1.00 0.00 C ATOM 517 CD1 PHE A 32 -10.820 -5.952 0.583 1.00 0.00 C ATOM 518 CD2 PHE A 32 -10.975 -8.157 1.617 1.00 0.00 C ATOM 519 CE1 PHE A 32 -10.200 -6.525 -0.543 1.00 0.00 C ATOM 520 CE2 PHE A 32 -10.352 -8.729 0.490 1.00 0.00 C ATOM 521 CZ PHE A 32 -9.966 -7.913 -0.590 1.00 0.00 C ATOM 0 H PHE A 32 -13.012 -4.041 1.715 1.00 0.00 H new ATOM 0 HA PHE A 32 -13.788 -6.909 2.143 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -11.443 -5.198 3.106 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -11.765 -6.801 3.735 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -10.999 -4.888 0.618 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -11.275 -8.783 2.445 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -9.903 -5.900 -1.372 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -10.171 -9.793 0.455 1.00 0.00 H new ATOM 0 HZ PHE A 32 -9.490 -8.351 -1.455 1.00 0.00 H new ATOM 531 N GLY A 33 -14.202 -4.385 4.210 1.00 0.00 N ATOM 532 CA GLY A 33 -14.941 -3.997 5.456 1.00 0.00 C ATOM 533 C GLY A 33 -14.097 -3.044 6.306 1.00 0.00 C ATOM 534 O GLY A 33 -14.594 -2.071 6.835 1.00 0.00 O ATOM 0 H GLY A 33 -13.771 -3.611 3.705 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -15.885 -3.519 5.192 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.186 -4.889 6.033 1.00 0.00 H new ATOM 538 N TYR A 34 -12.829 -3.318 6.459 1.00 0.00 N ATOM 539 CA TYR A 34 -11.975 -2.429 7.301 1.00 0.00 C ATOM 540 C TYR A 34 -12.235 -0.957 6.951 1.00 0.00 C ATOM 541 O TYR A 34 -12.138 -0.545 5.812 1.00 0.00 O ATOM 542 CB TYR A 34 -10.499 -2.762 7.080 1.00 0.00 C ATOM 543 CG TYR A 34 -10.314 -4.265 7.047 1.00 0.00 C ATOM 544 CD1 TYR A 34 -10.843 -5.076 8.076 1.00 0.00 C ATOM 545 CD2 TYR A 34 -9.612 -4.858 5.982 1.00 0.00 C ATOM 546 CE1 TYR A 34 -10.671 -6.472 8.032 1.00 0.00 C ATOM 547 CE2 TYR A 34 -9.442 -6.253 5.940 1.00 0.00 C ATOM 548 CZ TYR A 34 -9.972 -7.061 6.966 1.00 0.00 C ATOM 549 OH TYR A 34 -9.806 -8.431 6.924 1.00 0.00 O ATOM 0 H TYR A 34 -12.349 -4.115 6.040 1.00 0.00 H new ATOM 0 HA TYR A 34 -12.226 -2.592 8.349 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -10.153 -2.323 6.144 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -9.895 -2.329 7.878 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -11.380 -4.624 8.897 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.203 -4.241 5.196 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -11.077 -7.091 8.819 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -8.904 -6.706 5.120 1.00 0.00 H new ATOM 0 HH TYR A 34 -9.301 -8.675 6.120 1.00 0.00 H new ATOM 559 N ALA A 35 -12.574 -0.169 7.937 1.00 0.00 N ATOM 560 CA ALA A 35 -12.849 1.279 7.700 1.00 0.00 C ATOM 561 C ALA A 35 -11.659 1.903 6.941 1.00 0.00 C ATOM 562 O ALA A 35 -10.569 1.368 6.985 1.00 0.00 O ATOM 563 CB ALA A 35 -13.028 1.969 9.066 1.00 0.00 C ATOM 0 H ALA A 35 -12.673 -0.470 8.907 1.00 0.00 H new ATOM 0 HA ALA A 35 -13.753 1.406 7.104 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -13.230 3.029 8.914 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -13.863 1.513 9.597 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.117 1.854 9.654 1.00 0.00 H new ATOM 569 N PRO A 36 -11.884 3.023 6.272 1.00 0.00 N ATOM 570 CA PRO A 36 -10.799 3.696 5.532 1.00 0.00 C ATOM 571 C PRO A 36 -9.623 4.009 6.475 1.00 0.00 C ATOM 572 O PRO A 36 -8.497 4.156 6.044 1.00 0.00 O ATOM 573 CB PRO A 36 -11.438 4.992 4.972 1.00 0.00 C ATOM 574 CG PRO A 36 -12.935 5.002 5.403 1.00 0.00 C ATOM 575 CD PRO A 36 -13.201 3.699 6.191 1.00 0.00 C ATOM 0 HA PRO A 36 -10.392 3.076 4.733 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.922 5.871 5.358 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.352 5.023 3.886 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.150 5.874 6.020 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.585 5.061 4.530 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.597 3.912 7.184 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.935 3.073 5.683 1.00 0.00 H new ATOM 583 N THR A 37 -9.875 4.116 7.753 1.00 0.00 N ATOM 584 CA THR A 37 -8.765 4.423 8.704 1.00 0.00 C ATOM 585 C THR A 37 -7.763 3.261 8.725 1.00 0.00 C ATOM 586 O THR A 37 -6.577 3.452 8.544 1.00 0.00 O ATOM 587 CB THR A 37 -9.328 4.627 10.115 1.00 0.00 C ATOM 588 OG1 THR A 37 -9.950 3.428 10.552 1.00 0.00 O ATOM 589 CG2 THR A 37 -10.353 5.762 10.107 1.00 0.00 C ATOM 0 H THR A 37 -10.796 4.005 8.178 1.00 0.00 H new ATOM 0 HA THR A 37 -8.263 5.334 8.377 1.00 0.00 H new ATOM 0 HB THR A 37 -8.515 4.885 10.793 1.00 0.00 H new ATOM 0 HG1 THR A 37 -10.309 3.556 11.455 1.00 0.00 H new ATOM 0 HG21 THR A 37 -10.749 5.902 11.113 1.00 0.00 H new ATOM 0 HG22 THR A 37 -9.874 6.683 9.775 1.00 0.00 H new ATOM 0 HG23 THR A 37 -11.168 5.512 9.428 1.00 0.00 H new ATOM 597 N THR A 38 -8.230 2.061 8.943 1.00 0.00 N ATOM 598 CA THR A 38 -7.303 0.892 8.978 1.00 0.00 C ATOM 599 C THR A 38 -6.480 0.853 7.687 1.00 0.00 C ATOM 600 O THR A 38 -5.269 0.948 7.705 1.00 0.00 O ATOM 601 CB THR A 38 -8.132 -0.400 9.117 1.00 0.00 C ATOM 602 OG1 THR A 38 -8.502 -0.569 10.478 1.00 0.00 O ATOM 603 CG2 THR A 38 -7.325 -1.621 8.654 1.00 0.00 C ATOM 0 H THR A 38 -9.213 1.839 9.098 1.00 0.00 H new ATOM 0 HA THR A 38 -6.624 0.980 9.826 1.00 0.00 H new ATOM 0 HB THR A 38 -9.020 -0.316 8.491 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.031 -1.388 10.574 1.00 0.00 H new ATOM 0 HG21 THR A 38 -7.932 -2.520 8.762 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.044 -1.496 7.608 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.426 -1.715 9.263 1.00 0.00 H new ATOM 611 N LEU A 39 -7.131 0.700 6.572 1.00 0.00 N ATOM 612 CA LEU A 39 -6.399 0.638 5.280 1.00 0.00 C ATOM 613 C LEU A 39 -5.423 1.814 5.179 1.00 0.00 C ATOM 614 O LEU A 39 -4.264 1.647 4.864 1.00 0.00 O ATOM 615 CB LEU A 39 -7.416 0.705 4.141 1.00 0.00 C ATOM 616 CG LEU A 39 -6.750 0.365 2.805 1.00 0.00 C ATOM 617 CD1 LEU A 39 -6.273 -1.105 2.789 1.00 0.00 C ATOM 618 CD2 LEU A 39 -7.767 0.595 1.687 1.00 0.00 C ATOM 0 H LEU A 39 -8.145 0.615 6.499 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.832 -0.291 5.217 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -8.233 0.010 4.334 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -7.852 1.703 4.093 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.878 1.003 2.661 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.803 -1.325 1.830 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.552 -1.262 3.591 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -7.127 -1.766 2.934 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.311 0.358 0.726 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -8.634 -0.047 1.846 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.083 1.638 1.691 1.00 0.00 H new ATOM 630 N ALA A 40 -5.883 3.005 5.442 1.00 0.00 N ATOM 631 CA ALA A 40 -4.978 4.185 5.360 1.00 0.00 C ATOM 632 C ALA A 40 -3.762 3.965 6.265 1.00 0.00 C ATOM 633 O ALA A 40 -2.644 3.843 5.806 1.00 0.00 O ATOM 634 CB ALA A 40 -5.730 5.437 5.818 1.00 0.00 C ATOM 0 H ALA A 40 -6.845 3.212 5.710 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.646 4.314 4.330 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.068 6.301 5.758 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.595 5.597 5.175 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.063 5.305 6.848 1.00 0.00 H new ATOM 640 N ASN A 41 -3.981 3.928 7.551 1.00 0.00 N ATOM 641 CA ASN A 41 -2.854 3.734 8.508 1.00 0.00 C ATOM 642 C ASN A 41 -2.130 2.414 8.231 1.00 0.00 C ATOM 643 O ASN A 41 -1.077 2.156 8.779 1.00 0.00 O ATOM 644 CB ASN A 41 -3.396 3.726 9.939 1.00 0.00 C ATOM 645 CG ASN A 41 -4.278 4.956 10.158 1.00 0.00 C ATOM 646 OD1 ASN A 41 -3.848 6.072 9.941 1.00 0.00 O ATOM 647 ND2 ASN A 41 -5.500 4.800 10.583 1.00 0.00 N ATOM 0 H ASN A 41 -4.900 4.025 7.983 1.00 0.00 H new ATOM 0 HA ASN A 41 -2.146 4.553 8.383 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -3.971 2.817 10.116 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -2.571 3.725 10.652 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.095 5.614 10.733 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.861 3.864 10.765 1.00 0.00 H new ATOM 654 N ALA A 42 -2.671 1.571 7.392 1.00 0.00 N ATOM 655 CA ALA A 42 -1.976 0.283 7.107 1.00 0.00 C ATOM 656 C ALA A 42 -0.743 0.561 6.250 1.00 0.00 C ATOM 657 O ALA A 42 -0.119 -0.343 5.729 1.00 0.00 O ATOM 658 CB ALA A 42 -2.912 -0.674 6.365 1.00 0.00 C ATOM 0 H ALA A 42 -3.552 1.715 6.898 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.679 -0.180 8.048 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.391 -1.610 6.164 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.790 -0.873 6.979 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.222 -0.222 5.423 1.00 0.00 H new ATOM 664 N LEU A 43 -0.393 1.810 6.090 1.00 0.00 N ATOM 665 CA LEU A 43 0.796 2.155 5.261 1.00 0.00 C ATOM 666 C LEU A 43 2.069 2.068 6.109 1.00 0.00 C ATOM 667 O LEU A 43 3.138 1.790 5.601 1.00 0.00 O ATOM 668 CB LEU A 43 0.650 3.587 4.729 1.00 0.00 C ATOM 669 CG LEU A 43 -0.476 3.658 3.679 1.00 0.00 C ATOM 670 CD1 LEU A 43 -1.002 5.092 3.584 1.00 0.00 C ATOM 671 CD2 LEU A 43 0.052 3.231 2.301 1.00 0.00 C ATOM 0 H LEU A 43 -0.881 2.607 6.499 1.00 0.00 H new ATOM 0 HA LEU A 43 0.864 1.453 4.430 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.432 4.267 5.552 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.590 3.915 4.286 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.278 2.985 3.984 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -1.798 5.139 2.841 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -1.392 5.401 4.554 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -0.191 5.758 3.290 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.754 3.286 1.569 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.862 3.896 2.000 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.424 2.208 2.355 1.00 0.00 H new ATOM 683 N GLU A 44 1.968 2.319 7.396 1.00 0.00 N ATOM 684 CA GLU A 44 3.179 2.267 8.277 1.00 0.00 C ATOM 685 C GLU A 44 2.879 1.470 9.552 1.00 0.00 C ATOM 686 O GLU A 44 3.764 1.192 10.338 1.00 0.00 O ATOM 687 CB GLU A 44 3.607 3.695 8.643 1.00 0.00 C ATOM 688 CG GLU A 44 2.377 4.552 8.959 1.00 0.00 C ATOM 689 CD GLU A 44 1.645 3.978 10.173 1.00 0.00 C ATOM 690 OE1 GLU A 44 2.115 4.196 11.279 1.00 0.00 O ATOM 691 OE2 GLU A 44 0.630 3.334 9.978 1.00 0.00 O ATOM 0 H GLU A 44 1.098 2.557 7.873 1.00 0.00 H new ATOM 0 HA GLU A 44 3.987 1.771 7.740 1.00 0.00 H new ATOM 0 HB2 GLU A 44 4.275 3.673 9.504 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.165 4.138 7.818 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.680 5.580 9.158 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.709 4.577 8.098 1.00 0.00 H new ATOM 698 N ARG A 45 1.648 1.103 9.772 1.00 0.00 N ATOM 699 CA ARG A 45 1.321 0.324 11.000 1.00 0.00 C ATOM 700 C ARG A 45 1.790 -1.118 10.807 1.00 0.00 C ATOM 701 O ARG A 45 1.857 -1.613 9.699 1.00 0.00 O ATOM 702 CB ARG A 45 -0.194 0.349 11.245 1.00 0.00 C ATOM 703 CG ARG A 45 -0.506 -0.111 12.682 1.00 0.00 C ATOM 704 CD ARG A 45 -0.315 1.055 13.681 1.00 0.00 C ATOM 705 NE ARG A 45 0.401 0.572 14.908 1.00 0.00 N ATOM 706 CZ ARG A 45 0.057 -0.541 15.506 1.00 0.00 C ATOM 707 NH1 ARG A 45 -0.988 -1.212 15.110 1.00 0.00 N ATOM 708 NH2 ARG A 45 0.746 -0.965 16.529 1.00 0.00 N ATOM 0 H ARG A 45 0.858 1.307 9.160 1.00 0.00 H new ATOM 0 HA ARG A 45 1.823 0.765 11.861 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.579 1.356 11.086 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.697 -0.302 10.529 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.530 -0.480 12.737 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.147 -0.940 12.954 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.254 1.857 13.211 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.284 1.471 13.956 1.00 0.00 H new ATOM 0 HE ARG A 45 1.173 1.123 15.285 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -1.546 -0.871 14.327 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.247 -2.078 15.583 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.549 -0.430 16.860 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.482 -1.831 16.998 1.00 0.00 H new ATOM 722 N HIS A 46 2.113 -1.800 11.868 1.00 0.00 N ATOM 723 CA HIS A 46 2.578 -3.208 11.730 1.00 0.00 C ATOM 724 C HIS A 46 1.407 -4.099 11.312 1.00 0.00 C ATOM 725 O HIS A 46 0.708 -4.649 12.139 1.00 0.00 O ATOM 726 CB HIS A 46 3.136 -3.697 13.067 1.00 0.00 C ATOM 727 CG HIS A 46 3.704 -5.079 12.891 1.00 0.00 C ATOM 728 ND1 HIS A 46 5.049 -5.297 12.636 1.00 0.00 N ATOM 729 CD2 HIS A 46 3.121 -6.320 12.921 1.00 0.00 C ATOM 730 CE1 HIS A 46 5.229 -6.628 12.524 1.00 0.00 C ATOM 731 NE2 HIS A 46 4.085 -7.298 12.691 1.00 0.00 N ATOM 0 H HIS A 46 2.076 -1.445 12.824 1.00 0.00 H new ATOM 0 HA HIS A 46 3.358 -3.255 10.970 1.00 0.00 H new ATOM 0 HB2 HIS A 46 3.909 -3.016 13.423 1.00 0.00 H new ATOM 0 HB3 HIS A 46 2.349 -3.708 13.821 1.00 0.00 H new ATOM 0 HD2 HIS A 46 2.072 -6.510 13.097 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.182 -7.096 12.324 1.00 0.00 H new ATOM 0 HE2 HIS A 46 3.948 -8.308 12.657 1.00 0.00 H new ATOM 739 N TRP A 47 1.193 -4.257 10.033 1.00 0.00 N ATOM 740 CA TRP A 47 0.074 -5.122 9.566 1.00 0.00 C ATOM 741 C TRP A 47 0.272 -5.424 8.070 1.00 0.00 C ATOM 742 O TRP A 47 -0.433 -4.891 7.238 1.00 0.00 O ATOM 743 CB TRP A 47 -1.260 -4.396 9.792 1.00 0.00 C ATOM 744 CG TRP A 47 -2.412 -5.317 9.509 1.00 0.00 C ATOM 745 CD1 TRP A 47 -2.544 -6.587 9.971 1.00 0.00 C ATOM 746 CD2 TRP A 47 -3.604 -5.048 8.716 1.00 0.00 C ATOM 747 NE1 TRP A 47 -3.725 -7.116 9.491 1.00 0.00 N ATOM 748 CE2 TRP A 47 -4.417 -6.211 8.717 1.00 0.00 C ATOM 749 CE3 TRP A 47 -4.053 -3.921 7.993 1.00 0.00 C ATOM 750 CZ2 TRP A 47 -5.635 -6.257 8.027 1.00 0.00 C ATOM 751 CZ3 TRP A 47 -5.281 -3.958 7.298 1.00 0.00 C ATOM 752 CH2 TRP A 47 -6.069 -5.127 7.315 1.00 0.00 C ATOM 0 H TRP A 47 1.745 -3.824 9.293 1.00 0.00 H new ATOM 0 HA TRP A 47 0.062 -6.058 10.124 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.317 -4.038 10.820 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.319 -3.520 9.145 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -1.840 -7.099 10.610 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -4.047 -8.064 9.686 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.452 -3.024 7.972 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -6.236 -7.154 8.042 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.618 -3.089 6.752 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -7.007 -5.153 6.780 1.00 0.00 H new ATOM 763 N PRO A 48 1.255 -6.254 7.770 1.00 0.00 N ATOM 764 CA PRO A 48 1.573 -6.618 6.372 1.00 0.00 C ATOM 765 C PRO A 48 0.361 -7.254 5.670 1.00 0.00 C ATOM 766 O PRO A 48 0.323 -7.351 4.460 1.00 0.00 O ATOM 767 CB PRO A 48 2.753 -7.614 6.483 1.00 0.00 C ATOM 768 CG PRO A 48 3.220 -7.612 7.965 1.00 0.00 C ATOM 769 CD PRO A 48 2.136 -6.880 8.785 1.00 0.00 C ATOM 0 HA PRO A 48 1.832 -5.747 5.770 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.442 -8.614 6.179 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.568 -7.319 5.823 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.354 -8.631 8.327 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.182 -7.110 8.064 1.00 0.00 H new ATOM 0 HD2 PRO A 48 1.581 -7.574 9.417 1.00 0.00 H new ATOM 0 HD3 PRO A 48 2.576 -6.131 9.444 1.00 0.00 H new ATOM 777 N LYS A 49 -0.628 -7.682 6.406 1.00 0.00 N ATOM 778 CA LYS A 49 -1.812 -8.302 5.745 1.00 0.00 C ATOM 779 C LYS A 49 -2.629 -7.203 5.052 1.00 0.00 C ATOM 780 O LYS A 49 -3.353 -7.453 4.105 1.00 0.00 O ATOM 781 CB LYS A 49 -2.670 -9.029 6.793 1.00 0.00 C ATOM 782 CG LYS A 49 -3.923 -9.634 6.138 1.00 0.00 C ATOM 783 CD LYS A 49 -3.523 -10.590 5.001 1.00 0.00 C ATOM 784 CE LYS A 49 -4.656 -11.581 4.722 1.00 0.00 C ATOM 785 NZ LYS A 49 -4.683 -12.624 5.785 1.00 0.00 N ATOM 0 H LYS A 49 -0.669 -7.631 7.424 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.485 -9.029 5.002 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.085 -9.816 7.268 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.963 -8.332 7.578 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.509 -10.171 6.884 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -4.557 -8.838 5.747 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -3.298 -10.021 4.099 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -2.616 -11.130 5.272 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.611 -11.057 4.689 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -4.514 -12.046 3.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -5.226 -13.446 5.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -3.711 -12.919 6.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -5.131 -12.237 6.640 1.00 0.00 H new ATOM 799 N GLY A 50 -2.499 -5.982 5.500 1.00 0.00 N ATOM 800 CA GLY A 50 -3.246 -4.864 4.854 1.00 0.00 C ATOM 801 C GLY A 50 -2.560 -4.508 3.535 1.00 0.00 C ATOM 802 O GLY A 50 -3.186 -4.064 2.591 1.00 0.00 O ATOM 0 H GLY A 50 -1.908 -5.711 6.286 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.281 -5.156 4.674 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.270 -3.996 5.513 1.00 0.00 H new ATOM 806 N GLU A 51 -1.272 -4.709 3.457 1.00 0.00 N ATOM 807 CA GLU A 51 -0.554 -4.398 2.196 1.00 0.00 C ATOM 808 C GLU A 51 -0.971 -5.437 1.162 1.00 0.00 C ATOM 809 O GLU A 51 -1.033 -5.170 -0.023 1.00 0.00 O ATOM 810 CB GLU A 51 0.954 -4.466 2.435 1.00 0.00 C ATOM 811 CG GLU A 51 1.304 -3.614 3.655 1.00 0.00 C ATOM 812 CD GLU A 51 2.822 -3.489 3.780 1.00 0.00 C ATOM 813 OE1 GLU A 51 3.506 -4.432 3.423 1.00 0.00 O ATOM 814 OE2 GLU A 51 3.275 -2.449 4.230 1.00 0.00 O ATOM 0 H GLU A 51 -0.691 -5.074 4.212 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.800 -3.396 1.845 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.263 -5.499 2.596 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.491 -4.105 1.558 1.00 0.00 H new ATOM 0 HG2 GLU A 51 0.855 -2.625 3.561 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.892 -4.067 4.557 1.00 0.00 H new ATOM 821 N GLN A 52 -1.291 -6.617 1.617 1.00 0.00 N ATOM 822 CA GLN A 52 -1.745 -7.676 0.683 1.00 0.00 C ATOM 823 C GLN A 52 -3.027 -7.185 0.009 1.00 0.00 C ATOM 824 O GLN A 52 -3.217 -7.349 -1.175 1.00 0.00 O ATOM 825 CB GLN A 52 -2.027 -8.961 1.467 1.00 0.00 C ATOM 826 CG GLN A 52 -0.734 -9.470 2.120 1.00 0.00 C ATOM 827 CD GLN A 52 0.109 -10.222 1.087 1.00 0.00 C ATOM 828 OE1 GLN A 52 1.086 -10.859 1.429 1.00 0.00 O ATOM 829 NE2 GLN A 52 -0.231 -10.176 -0.172 1.00 0.00 N ATOM 0 H GLN A 52 -1.256 -6.891 2.599 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.980 -7.885 -0.065 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.781 -8.773 2.231 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.432 -9.722 0.800 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -0.167 -8.632 2.525 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -0.973 -10.127 2.956 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -1.051 -9.642 -0.460 1.00 0.00 H new ATOM 0 HE22 GLN A 52 0.323 -10.674 -0.868 1.00 0.00 H new ATOM 838 N ILE A 53 -3.900 -6.563 0.761 1.00 0.00 N ATOM 839 CA ILE A 53 -5.169 -6.047 0.165 1.00 0.00 C ATOM 840 C ILE A 53 -4.830 -5.163 -1.042 1.00 0.00 C ATOM 841 O ILE A 53 -5.365 -5.336 -2.120 1.00 0.00 O ATOM 842 CB ILE A 53 -5.932 -5.224 1.219 1.00 0.00 C ATOM 843 CG1 ILE A 53 -6.324 -6.139 2.391 1.00 0.00 C ATOM 844 CG2 ILE A 53 -7.200 -4.614 0.600 1.00 0.00 C ATOM 845 CD1 ILE A 53 -6.932 -5.314 3.542 1.00 0.00 C ATOM 0 H ILE A 53 -3.789 -6.391 1.760 1.00 0.00 H new ATOM 0 HA ILE A 53 -5.794 -6.879 -0.158 1.00 0.00 H new ATOM 0 HB ILE A 53 -5.290 -4.419 1.576 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -7.042 -6.886 2.052 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -5.447 -6.679 2.747 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -7.731 -4.034 1.355 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -6.923 -3.963 -0.229 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -7.846 -5.412 0.234 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -7.203 -5.979 4.362 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -6.202 -4.585 3.892 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -7.822 -4.794 3.187 1.00 0.00 H new ATOM 857 N ILE A 54 -3.949 -4.215 -0.872 1.00 0.00 N ATOM 858 CA ILE A 54 -3.586 -3.319 -2.010 1.00 0.00 C ATOM 859 C ILE A 54 -2.865 -4.118 -3.105 1.00 0.00 C ATOM 860 O ILE A 54 -3.259 -4.105 -4.253 1.00 0.00 O ATOM 861 CB ILE A 54 -2.661 -2.207 -1.501 1.00 0.00 C ATOM 862 CG1 ILE A 54 -3.461 -1.279 -0.580 1.00 0.00 C ATOM 863 CG2 ILE A 54 -2.110 -1.405 -2.687 1.00 0.00 C ATOM 864 CD1 ILE A 54 -2.525 -0.284 0.143 1.00 0.00 C ATOM 0 H ILE A 54 -3.465 -4.021 0.004 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.495 -2.886 -2.427 1.00 0.00 H new ATOM 0 HB ILE A 54 -1.827 -2.646 -0.952 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -4.202 -0.731 -1.163 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -4.007 -1.871 0.154 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.454 -0.616 -2.319 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.548 -2.068 -3.345 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.937 -0.960 -3.241 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -3.114 0.365 0.791 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.801 -0.836 0.743 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -1.998 0.322 -0.595 1.00 0.00 H new ATOM 876 N ALA A 55 -1.804 -4.795 -2.763 1.00 0.00 N ATOM 877 CA ALA A 55 -1.053 -5.573 -3.791 1.00 0.00 C ATOM 878 C ALA A 55 -1.965 -6.634 -4.417 1.00 0.00 C ATOM 879 O ALA A 55 -1.764 -7.055 -5.537 1.00 0.00 O ATOM 880 CB ALA A 55 0.155 -6.248 -3.129 1.00 0.00 C ATOM 0 H ALA A 55 -1.424 -4.844 -1.818 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.710 -4.899 -4.576 1.00 0.00 H new ATOM 0 HB1 ALA A 55 0.708 -6.818 -3.876 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.806 -5.487 -2.698 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -0.189 -6.919 -2.342 1.00 0.00 H new ATOM 886 N ASN A 56 -2.966 -7.064 -3.705 1.00 0.00 N ATOM 887 CA ASN A 56 -3.890 -8.094 -4.262 1.00 0.00 C ATOM 888 C ASN A 56 -4.545 -7.553 -5.534 1.00 0.00 C ATOM 889 O ASN A 56 -4.576 -8.203 -6.561 1.00 0.00 O ATOM 890 CB ASN A 56 -4.973 -8.427 -3.230 1.00 0.00 C ATOM 891 CG ASN A 56 -5.982 -9.407 -3.828 1.00 0.00 C ATOM 892 OD1 ASN A 56 -5.768 -9.944 -4.896 1.00 0.00 O ATOM 893 ND2 ASN A 56 -7.083 -9.668 -3.176 1.00 0.00 N ATOM 0 H ASN A 56 -3.187 -6.748 -2.761 1.00 0.00 H new ATOM 0 HA ASN A 56 -3.327 -8.997 -4.497 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -4.517 -8.860 -2.339 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -5.481 -7.515 -2.917 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.762 -10.322 -3.564 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -7.263 -9.217 -2.279 1.00 0.00 H new ATOM 900 N ALA A 57 -5.085 -6.368 -5.458 1.00 0.00 N ATOM 901 CA ALA A 57 -5.762 -5.764 -6.640 1.00 0.00 C ATOM 902 C ALA A 57 -4.767 -5.518 -7.780 1.00 0.00 C ATOM 903 O ALA A 57 -5.151 -5.353 -8.921 1.00 0.00 O ATOM 904 CB ALA A 57 -6.397 -4.438 -6.219 1.00 0.00 C ATOM 0 H ALA A 57 -5.086 -5.787 -4.620 1.00 0.00 H new ATOM 0 HA ALA A 57 -6.525 -6.454 -7.000 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -6.896 -3.985 -7.076 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -7.125 -4.618 -5.428 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -5.623 -3.764 -5.852 1.00 0.00 H new ATOM 910 N LEU A 58 -3.492 -5.489 -7.491 1.00 0.00 N ATOM 911 CA LEU A 58 -2.483 -5.248 -8.572 1.00 0.00 C ATOM 912 C LEU A 58 -2.007 -6.600 -9.114 1.00 0.00 C ATOM 913 O LEU A 58 -1.169 -6.666 -9.991 1.00 0.00 O ATOM 914 CB LEU A 58 -1.286 -4.476 -7.979 1.00 0.00 C ATOM 915 CG LEU A 58 -1.488 -2.955 -8.133 1.00 0.00 C ATOM 916 CD1 LEU A 58 -0.615 -2.221 -7.110 1.00 0.00 C ATOM 917 CD2 LEU A 58 -1.089 -2.504 -9.546 1.00 0.00 C ATOM 0 H LEU A 58 -3.104 -5.621 -6.557 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.926 -4.665 -9.379 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -1.171 -4.728 -6.925 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.367 -4.779 -8.481 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.539 -2.721 -7.966 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.756 -1.145 -7.217 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -0.900 -2.526 -6.103 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.433 -2.469 -7.281 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.237 -1.428 -9.640 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.040 -2.743 -9.722 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -1.707 -3.021 -10.281 1.00 0.00 H new ATOM 929 N GLU A 59 -2.532 -7.677 -8.595 1.00 0.00 N ATOM 930 CA GLU A 59 -2.101 -9.021 -9.076 1.00 0.00 C ATOM 931 C GLU A 59 -0.591 -9.165 -8.856 1.00 0.00 C ATOM 932 O GLU A 59 0.032 -10.088 -9.342 1.00 0.00 O ATOM 933 CB GLU A 59 -2.429 -9.161 -10.570 1.00 0.00 C ATOM 934 CG GLU A 59 -2.440 -10.640 -10.970 1.00 0.00 C ATOM 935 CD GLU A 59 -2.910 -10.772 -12.421 1.00 0.00 C ATOM 936 OE1 GLU A 59 -3.304 -9.766 -12.989 1.00 0.00 O ATOM 937 OE2 GLU A 59 -2.871 -11.877 -12.938 1.00 0.00 O ATOM 0 H GLU A 59 -3.239 -7.684 -7.860 1.00 0.00 H new ATOM 0 HA GLU A 59 -2.626 -9.801 -8.525 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -3.400 -8.712 -10.781 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.692 -8.621 -11.164 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -1.442 -11.065 -10.859 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -3.101 -11.202 -10.310 1.00 0.00 H new ATOM 944 N THR A 60 -0.002 -8.256 -8.114 1.00 0.00 N ATOM 945 CA THR A 60 1.473 -8.322 -7.841 1.00 0.00 C ATOM 946 C THR A 60 1.705 -8.656 -6.361 1.00 0.00 C ATOM 947 O THR A 60 0.784 -8.983 -5.642 1.00 0.00 O ATOM 948 CB THR A 60 2.118 -6.968 -8.192 1.00 0.00 C ATOM 949 OG1 THR A 60 3.527 -7.126 -8.281 1.00 0.00 O ATOM 950 CG2 THR A 60 1.789 -5.922 -7.120 1.00 0.00 C ATOM 0 H THR A 60 -0.482 -7.466 -7.683 1.00 0.00 H new ATOM 0 HA THR A 60 1.928 -9.101 -8.453 1.00 0.00 H new ATOM 0 HB THR A 60 1.721 -6.627 -9.148 1.00 0.00 H new ATOM 0 HG1 THR A 60 3.936 -6.273 -8.537 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.253 -4.972 -7.384 1.00 0.00 H new ATOM 0 HG22 THR A 60 0.708 -5.793 -7.057 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.172 -6.257 -6.156 1.00 0.00 H new ATOM 958 N LYS A 61 2.935 -8.575 -5.904 1.00 0.00 N ATOM 959 CA LYS A 61 3.241 -8.885 -4.467 1.00 0.00 C ATOM 960 C LYS A 61 3.540 -7.565 -3.731 1.00 0.00 C ATOM 961 O LYS A 61 4.061 -6.650 -4.337 1.00 0.00 O ATOM 962 CB LYS A 61 4.485 -9.782 -4.402 1.00 0.00 C ATOM 963 CG LYS A 61 4.237 -11.080 -5.192 1.00 0.00 C ATOM 964 CD LYS A 61 5.577 -11.696 -5.636 1.00 0.00 C ATOM 965 CE LYS A 61 6.030 -11.073 -6.963 1.00 0.00 C ATOM 966 NZ LYS A 61 5.210 -11.629 -8.077 1.00 0.00 N ATOM 0 H LYS A 61 3.743 -8.307 -6.466 1.00 0.00 H new ATOM 0 HA LYS A 61 2.394 -9.392 -4.005 1.00 0.00 H new ATOM 0 HB2 LYS A 61 5.346 -9.255 -4.813 1.00 0.00 H new ATOM 0 HB3 LYS A 61 4.721 -10.017 -3.364 1.00 0.00 H new ATOM 0 HG2 LYS A 61 3.688 -11.791 -4.574 1.00 0.00 H new ATOM 0 HG3 LYS A 61 3.618 -10.871 -6.064 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.334 -11.529 -4.870 1.00 0.00 H new ATOM 0 HD3 LYS A 61 5.470 -12.775 -5.749 1.00 0.00 H new ATOM 0 HE2 LYS A 61 5.923 -9.989 -6.924 1.00 0.00 H new ATOM 0 HE3 LYS A 61 7.086 -11.283 -7.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 5.693 -11.458 -8.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 5.085 -12.652 -7.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 4.279 -11.165 -8.088 1.00 0.00 H new ATOM 980 N PRO A 62 3.228 -7.481 -2.448 1.00 0.00 N ATOM 981 CA PRO A 62 3.505 -6.250 -1.683 1.00 0.00 C ATOM 982 C PRO A 62 5.015 -5.970 -1.708 1.00 0.00 C ATOM 983 O PRO A 62 5.456 -4.847 -1.561 1.00 0.00 O ATOM 984 CB PRO A 62 3.004 -6.549 -0.247 1.00 0.00 C ATOM 985 CG PRO A 62 2.566 -8.040 -0.212 1.00 0.00 C ATOM 986 CD PRO A 62 2.594 -8.567 -1.664 1.00 0.00 C ATOM 0 HA PRO A 62 3.012 -5.368 -2.092 1.00 0.00 H new ATOM 0 HB2 PRO A 62 3.793 -6.363 0.482 1.00 0.00 H new ATOM 0 HB3 PRO A 62 2.170 -5.897 0.013 1.00 0.00 H new ATOM 0 HG2 PRO A 62 3.237 -8.622 0.420 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.566 -8.136 0.211 1.00 0.00 H new ATOM 0 HD2 PRO A 62 3.164 -9.493 -1.738 1.00 0.00 H new ATOM 0 HD3 PRO A 62 1.589 -8.782 -2.026 1.00 0.00 H new ATOM 994 N GLU A 63 5.803 -6.994 -1.891 1.00 0.00 N ATOM 995 CA GLU A 63 7.282 -6.815 -1.929 1.00 0.00 C ATOM 996 C GLU A 63 7.674 -5.913 -3.103 1.00 0.00 C ATOM 997 O GLU A 63 8.814 -5.513 -3.233 1.00 0.00 O ATOM 998 CB GLU A 63 7.947 -8.186 -2.084 1.00 0.00 C ATOM 999 CG GLU A 63 7.317 -9.174 -1.091 1.00 0.00 C ATOM 1000 CD GLU A 63 8.253 -10.368 -0.884 1.00 0.00 C ATOM 1001 OE1 GLU A 63 8.883 -10.775 -1.845 1.00 0.00 O ATOM 1002 OE2 GLU A 63 8.322 -10.852 0.234 1.00 0.00 O ATOM 0 H GLU A 63 5.483 -7.954 -2.017 1.00 0.00 H new ATOM 0 HA GLU A 63 7.614 -6.346 -1.003 1.00 0.00 H new ATOM 0 HB2 GLU A 63 7.823 -8.550 -3.104 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.019 -8.105 -1.903 1.00 0.00 H new ATOM 0 HG2 GLU A 63 7.130 -8.677 -0.139 1.00 0.00 H new ATOM 0 HG3 GLU A 63 6.353 -9.517 -1.467 1.00 0.00 H new ATOM 1009 N VAL A 64 6.745 -5.593 -3.964 1.00 0.00 N ATOM 1010 CA VAL A 64 7.075 -4.720 -5.134 1.00 0.00 C ATOM 1011 C VAL A 64 6.837 -3.255 -4.755 1.00 0.00 C ATOM 1012 O VAL A 64 7.510 -2.365 -5.234 1.00 0.00 O ATOM 1013 CB VAL A 64 6.176 -5.088 -6.320 1.00 0.00 C ATOM 1014 CG1 VAL A 64 6.620 -4.315 -7.567 1.00 0.00 C ATOM 1015 CG2 VAL A 64 6.282 -6.589 -6.596 1.00 0.00 C ATOM 0 H VAL A 64 5.773 -5.897 -3.910 1.00 0.00 H new ATOM 0 HA VAL A 64 8.119 -4.864 -5.411 1.00 0.00 H new ATOM 0 HB VAL A 64 5.145 -4.830 -6.080 1.00 0.00 H new ATOM 0 HG11 VAL A 64 5.978 -4.580 -8.407 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.546 -3.244 -7.377 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.653 -4.570 -7.805 1.00 0.00 H new ATOM 0 HG21 VAL A 64 5.643 -6.850 -7.439 1.00 0.00 H new ATOM 0 HG22 VAL A 64 7.315 -6.844 -6.832 1.00 0.00 H new ATOM 0 HG23 VAL A 64 5.964 -7.145 -5.714 1.00 0.00 H new ATOM 1025 N ILE A 65 5.887 -2.997 -3.893 1.00 0.00 N ATOM 1026 CA ILE A 65 5.605 -1.589 -3.484 1.00 0.00 C ATOM 1027 C ILE A 65 6.513 -1.207 -2.308 1.00 0.00 C ATOM 1028 O ILE A 65 6.848 -0.055 -2.123 1.00 0.00 O ATOM 1029 CB ILE A 65 4.134 -1.470 -3.081 1.00 0.00 C ATOM 1030 CG1 ILE A 65 3.236 -1.821 -4.292 1.00 0.00 C ATOM 1031 CG2 ILE A 65 3.848 -0.040 -2.615 1.00 0.00 C ATOM 1032 CD1 ILE A 65 1.899 -2.393 -3.805 1.00 0.00 C ATOM 0 H ILE A 65 5.294 -3.702 -3.455 1.00 0.00 H new ATOM 0 HA ILE A 65 5.804 -0.912 -4.315 1.00 0.00 H new ATOM 0 HB ILE A 65 3.920 -2.162 -2.266 1.00 0.00 H new ATOM 0 HG12 ILE A 65 3.062 -0.931 -4.896 1.00 0.00 H new ATOM 0 HG13 ILE A 65 3.740 -2.546 -4.931 1.00 0.00 H new ATOM 0 HG21 ILE A 65 2.800 0.046 -2.328 1.00 0.00 H new ATOM 0 HG22 ILE A 65 4.480 0.197 -1.759 1.00 0.00 H new ATOM 0 HG23 ILE A 65 4.060 0.656 -3.426 1.00 0.00 H new ATOM 0 HD11 ILE A 65 1.273 -2.637 -4.664 1.00 0.00 H new ATOM 0 HD12 ILE A 65 2.080 -3.295 -3.220 1.00 0.00 H new ATOM 0 HD13 ILE A 65 1.392 -1.654 -3.185 1.00 0.00 H new ATOM 1044 N TRP A 66 6.947 -2.175 -1.536 1.00 0.00 N ATOM 1045 CA TRP A 66 7.871 -1.897 -0.381 1.00 0.00 C ATOM 1046 C TRP A 66 9.054 -2.886 -0.440 1.00 0.00 C ATOM 1047 O TRP A 66 9.130 -3.780 0.370 1.00 0.00 O ATOM 1048 CB TRP A 66 7.111 -2.098 0.940 1.00 0.00 C ATOM 1049 CG TRP A 66 6.045 -1.059 1.072 1.00 0.00 C ATOM 1050 CD1 TRP A 66 6.238 0.199 1.536 1.00 0.00 C ATOM 1051 CD2 TRP A 66 4.631 -1.167 0.754 1.00 0.00 C ATOM 1052 NE1 TRP A 66 5.032 0.879 1.506 1.00 0.00 N ATOM 1053 CE2 TRP A 66 4.009 0.081 1.032 1.00 0.00 C ATOM 1054 CE3 TRP A 66 3.833 -2.215 0.247 1.00 0.00 C ATOM 1055 CZ2 TRP A 66 2.638 0.282 0.815 1.00 0.00 C ATOM 1056 CZ3 TRP A 66 2.453 -2.019 0.025 1.00 0.00 C ATOM 1057 CH2 TRP A 66 1.857 -0.772 0.306 1.00 0.00 C ATOM 0 H TRP A 66 6.700 -3.157 -1.655 1.00 0.00 H new ATOM 0 HA TRP A 66 8.237 -0.872 -0.439 1.00 0.00 H new ATOM 0 HB2 TRP A 66 6.667 -3.093 0.967 1.00 0.00 H new ATOM 0 HB3 TRP A 66 7.801 -2.033 1.781 1.00 0.00 H new ATOM 0 HD1 TRP A 66 7.180 0.606 1.874 1.00 0.00 H new ATOM 0 HE1 TRP A 66 4.914 1.849 1.798 1.00 0.00 H new ATOM 0 HE3 TRP A 66 4.281 -3.173 0.028 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 2.186 1.237 1.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 1.851 -2.828 -0.362 1.00 0.00 H new ATOM 0 HH2 TRP A 66 0.801 -0.626 0.131 1.00 0.00 H new ATOM 1068 N PRO A 67 9.937 -2.719 -1.407 1.00 0.00 N ATOM 1069 CA PRO A 67 11.094 -3.631 -1.583 1.00 0.00 C ATOM 1070 C PRO A 67 12.171 -3.407 -0.504 1.00 0.00 C ATOM 1071 O PRO A 67 12.595 -4.327 0.165 1.00 0.00 O ATOM 1072 CB PRO A 67 11.654 -3.264 -2.978 1.00 0.00 C ATOM 1073 CG PRO A 67 11.036 -1.894 -3.371 1.00 0.00 C ATOM 1074 CD PRO A 67 9.865 -1.623 -2.399 1.00 0.00 C ATOM 0 HA PRO A 67 10.799 -4.677 -1.496 1.00 0.00 H new ATOM 0 HB2 PRO A 67 12.742 -3.203 -2.953 1.00 0.00 H new ATOM 0 HB3 PRO A 67 11.395 -4.028 -3.711 1.00 0.00 H new ATOM 0 HG2 PRO A 67 11.782 -1.102 -3.304 1.00 0.00 H new ATOM 0 HG3 PRO A 67 10.683 -1.913 -4.402 1.00 0.00 H new ATOM 0 HD2 PRO A 67 9.965 -0.649 -1.920 1.00 0.00 H new ATOM 0 HD3 PRO A 67 8.908 -1.624 -2.922 1.00 0.00 H new