USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=13 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 Set 1.1: A 24 SER OG : rot 180:sc= -0.225 USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS :FLIP no HD1:sc= 0 F(o=-0.53,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -156:sc= -0.154 (180deg=-0.824) USER MOD Single : A 20 LYS NZ :NH3+ -176:sc= -3.01! (180deg=-3.16) USER MOD Single : A 22 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.154) USER MOD Single : A 29 SER OG : rot 57:sc= 1.08 USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.195 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -1.47! C(o=-1.5!,f=-11!) USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 49 LYS NZ :NH3+ -162:sc= -0.0712 (180deg=-0.572) USER MOD Single : A 52 GLN : amide:sc= -0.46 K(o=-0.46,f=-2.7!) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= -0.258 USER MOD Single : A 61 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.58) USER MOD ----------------------------------------------------------------- ATOM 110 N ASP A 8 10.474 3.000 -0.636 1.00 0.00 N ATOM 111 CA ASP A 8 9.007 2.772 -0.656 1.00 0.00 C ATOM 112 C ASP A 8 8.346 3.608 -1.746 1.00 0.00 C ATOM 113 O ASP A 8 8.806 4.672 -2.105 1.00 0.00 O ATOM 114 CB ASP A 8 8.405 3.166 0.696 1.00 0.00 C ATOM 115 CG ASP A 8 9.103 2.400 1.821 1.00 0.00 C ATOM 116 OD1 ASP A 8 9.077 1.180 1.788 1.00 0.00 O ATOM 117 OD2 ASP A 8 9.652 3.045 2.698 1.00 0.00 O ATOM 0 HA ASP A 8 8.829 1.715 -0.856 1.00 0.00 H new ATOM 0 HB2 ASP A 8 8.514 4.239 0.853 1.00 0.00 H new ATOM 0 HB3 ASP A 8 7.337 2.949 0.705 1.00 0.00 H new ATOM 122 N TRP A 9 7.244 3.133 -2.238 1.00 0.00 N ATOM 123 CA TRP A 9 6.494 3.874 -3.280 1.00 0.00 C ATOM 124 C TRP A 9 5.938 5.137 -2.628 1.00 0.00 C ATOM 125 O TRP A 9 5.093 5.064 -1.760 1.00 0.00 O ATOM 126 CB TRP A 9 5.343 2.983 -3.751 1.00 0.00 C ATOM 127 CG TRP A 9 5.864 1.935 -4.688 1.00 0.00 C ATOM 128 CD1 TRP A 9 6.960 1.163 -4.469 1.00 0.00 C ATOM 129 CD2 TRP A 9 5.279 1.461 -5.932 1.00 0.00 C ATOM 130 NE1 TRP A 9 7.130 0.308 -5.543 1.00 0.00 N ATOM 131 CE2 TRP A 9 6.112 0.437 -6.462 1.00 0.00 C ATOM 132 CE3 TRP A 9 4.128 1.832 -6.663 1.00 0.00 C ATOM 133 CZ2 TRP A 9 5.811 -0.199 -7.674 1.00 0.00 C ATOM 134 CZ3 TRP A 9 3.818 1.190 -7.881 1.00 0.00 C ATOM 135 CH2 TRP A 9 4.659 0.178 -8.385 1.00 0.00 C ATOM 0 H TRP A 9 6.824 2.247 -1.957 1.00 0.00 H new ATOM 0 HA TRP A 9 7.125 4.137 -4.129 1.00 0.00 H new ATOM 0 HB2 TRP A 9 4.862 2.511 -2.894 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.585 3.586 -4.250 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.596 1.209 -3.597 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.913 -0.338 -5.642 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.482 2.611 -6.287 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.459 -0.973 -8.058 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.932 1.476 -8.429 1.00 0.00 H new ATOM 0 HH2 TRP A 9 4.418 -0.308 -9.319 1.00 0.00 H new ATOM 146 N HIS A 10 6.414 6.290 -3.032 1.00 0.00 N ATOM 147 CA HIS A 10 5.930 7.573 -2.430 1.00 0.00 C ATOM 148 C HIS A 10 4.420 7.491 -2.189 1.00 0.00 C ATOM 149 O HIS A 10 3.707 6.842 -2.927 1.00 0.00 O ATOM 150 CB HIS A 10 6.242 8.731 -3.388 1.00 0.00 C ATOM 151 CG HIS A 10 6.163 10.042 -2.652 1.00 0.00 C ATOM 152 ND1 HIS A 10 5.156 10.968 -2.527 1.00 0.00 N flip ATOM 153 CD2 HIS A 10 7.232 10.547 -1.926 1.00 0.00 C flip ATOM 154 CE1 HIS A 10 5.590 12.029 -1.737 1.00 0.00 C flip ATOM 155 NE2 HIS A 10 6.846 11.725 -1.402 1.00 0.00 N flip ATOM 0 H HIS A 10 7.122 6.398 -3.758 1.00 0.00 H new ATOM 0 HA HIS A 10 6.433 7.744 -1.478 1.00 0.00 H new ATOM 0 HB2 HIS A 10 7.237 8.603 -3.815 1.00 0.00 H new ATOM 0 HB3 HIS A 10 5.536 8.727 -4.219 1.00 0.00 H new ATOM 0 HD2 HIS A 10 8.198 10.080 -1.804 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.031 12.909 -1.456 1.00 0.00 H new ATOM 0 HE2 HIS A 10 7.441 12.314 -0.819 1.00 0.00 H new ATOM 163 N ARG A 11 3.933 8.122 -1.156 1.00 0.00 N ATOM 164 CA ARG A 11 2.468 8.058 -0.867 1.00 0.00 C ATOM 165 C ARG A 11 1.684 8.298 -2.164 1.00 0.00 C ATOM 166 O ARG A 11 0.580 7.815 -2.335 1.00 0.00 O ATOM 167 CB ARG A 11 2.103 9.130 0.176 1.00 0.00 C ATOM 168 CG ARG A 11 2.372 8.590 1.588 1.00 0.00 C ATOM 169 CD ARG A 11 2.250 9.724 2.607 1.00 0.00 C ATOM 170 NE ARG A 11 3.394 10.664 2.443 1.00 0.00 N ATOM 171 CZ ARG A 11 3.348 11.849 2.986 1.00 0.00 C ATOM 172 NH1 ARG A 11 2.301 12.212 3.675 1.00 0.00 N ATOM 173 NH2 ARG A 11 4.352 12.672 2.840 1.00 0.00 N ATOM 0 H ARG A 11 4.482 8.678 -0.500 1.00 0.00 H new ATOM 0 HA ARG A 11 2.213 7.075 -0.471 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.688 10.033 0.004 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.053 9.407 0.076 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.663 7.797 1.826 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.369 8.151 1.636 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.308 10.253 2.467 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.241 9.319 3.619 1.00 0.00 H new ATOM 0 HE ARG A 11 4.214 10.381 1.906 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.518 11.569 3.789 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.266 13.139 4.099 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.171 12.388 2.302 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.317 13.599 3.264 1.00 0.00 H new ATOM 187 N ALA A 12 2.254 9.031 -3.080 1.00 0.00 N ATOM 188 CA ALA A 12 1.558 9.298 -4.371 1.00 0.00 C ATOM 189 C ALA A 12 1.838 8.151 -5.343 1.00 0.00 C ATOM 190 O ALA A 12 1.042 7.857 -6.206 1.00 0.00 O ATOM 191 CB ALA A 12 2.065 10.609 -4.964 1.00 0.00 C ATOM 0 H ALA A 12 3.176 9.458 -2.990 1.00 0.00 H new ATOM 0 HA ALA A 12 0.485 9.374 -4.198 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.555 10.803 -5.908 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.864 11.424 -4.269 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.138 10.538 -5.139 1.00 0.00 H new ATOM 197 N ASP A 13 2.958 7.491 -5.210 1.00 0.00 N ATOM 198 CA ASP A 13 3.252 6.360 -6.135 1.00 0.00 C ATOM 199 C ASP A 13 2.272 5.239 -5.821 1.00 0.00 C ATOM 200 O ASP A 13 1.987 4.390 -6.643 1.00 0.00 O ATOM 201 CB ASP A 13 4.686 5.872 -5.930 1.00 0.00 C ATOM 202 CG ASP A 13 5.660 6.831 -6.619 1.00 0.00 C ATOM 203 OD1 ASP A 13 5.344 7.280 -7.708 1.00 0.00 O ATOM 204 OD2 ASP A 13 6.702 7.099 -6.045 1.00 0.00 O ATOM 0 H ASP A 13 3.674 7.684 -4.509 1.00 0.00 H new ATOM 0 HA ASP A 13 3.148 6.680 -7.172 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.911 5.812 -4.865 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.800 4.867 -6.337 1.00 0.00 H new ATOM 209 N VAL A 14 1.737 5.251 -4.636 1.00 0.00 N ATOM 210 CA VAL A 14 0.752 4.210 -4.251 1.00 0.00 C ATOM 211 C VAL A 14 -0.594 4.557 -4.893 1.00 0.00 C ATOM 212 O VAL A 14 -1.129 3.800 -5.677 1.00 0.00 O ATOM 213 CB VAL A 14 0.618 4.186 -2.718 1.00 0.00 C ATOM 214 CG1 VAL A 14 -0.612 3.373 -2.297 1.00 0.00 C ATOM 215 CG2 VAL A 14 1.873 3.551 -2.107 1.00 0.00 C ATOM 0 H VAL A 14 1.941 5.942 -3.914 1.00 0.00 H new ATOM 0 HA VAL A 14 1.078 3.227 -4.593 1.00 0.00 H new ATOM 0 HB VAL A 14 0.504 5.210 -2.362 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.690 3.368 -1.210 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.509 3.823 -2.723 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.513 2.350 -2.659 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.780 3.533 -1.021 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.983 2.532 -2.479 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.749 4.136 -2.386 1.00 0.00 H new ATOM 225 N ILE A 15 -1.145 5.693 -4.569 1.00 0.00 N ATOM 226 CA ILE A 15 -2.463 6.068 -5.160 1.00 0.00 C ATOM 227 C ILE A 15 -2.294 6.442 -6.636 1.00 0.00 C ATOM 228 O ILE A 15 -3.031 5.986 -7.481 1.00 0.00 O ATOM 229 CB ILE A 15 -3.056 7.251 -4.391 1.00 0.00 C ATOM 230 CG1 ILE A 15 -3.140 6.892 -2.901 1.00 0.00 C ATOM 231 CG2 ILE A 15 -4.461 7.546 -4.923 1.00 0.00 C ATOM 232 CD1 ILE A 15 -3.489 8.132 -2.065 1.00 0.00 C ATOM 0 H ILE A 15 -0.744 6.375 -3.925 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.138 5.215 -5.088 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.425 8.130 -4.521 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.895 6.120 -2.749 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.189 6.478 -2.567 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.887 8.388 -4.378 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.404 7.792 -5.983 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.093 6.669 -4.787 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.544 7.857 -1.012 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.719 8.892 -2.202 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.452 8.529 -2.387 1.00 0.00 H new ATOM 244 N ALA A 16 -1.346 7.273 -6.965 1.00 0.00 N ATOM 245 CA ALA A 16 -1.175 7.641 -8.399 1.00 0.00 C ATOM 246 C ALA A 16 -0.998 6.365 -9.222 1.00 0.00 C ATOM 247 O ALA A 16 -1.652 6.160 -10.225 1.00 0.00 O ATOM 248 CB ALA A 16 0.051 8.540 -8.572 1.00 0.00 C ATOM 0 H ALA A 16 -0.691 7.708 -6.315 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.056 8.184 -8.740 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.165 8.802 -9.624 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.078 9.449 -7.984 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.941 8.011 -8.231 1.00 0.00 H new ATOM 254 N GLY A 17 -0.114 5.507 -8.797 1.00 0.00 N ATOM 255 CA GLY A 17 0.128 4.240 -9.540 1.00 0.00 C ATOM 256 C GLY A 17 -1.141 3.383 -9.546 1.00 0.00 C ATOM 257 O GLY A 17 -1.612 2.963 -10.585 1.00 0.00 O ATOM 0 H GLY A 17 0.456 5.630 -7.960 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.431 4.462 -10.563 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.946 3.689 -9.077 1.00 0.00 H new ATOM 261 N LEU A 18 -1.693 3.115 -8.394 1.00 0.00 N ATOM 262 CA LEU A 18 -2.928 2.280 -8.332 1.00 0.00 C ATOM 263 C LEU A 18 -4.079 3.019 -9.018 1.00 0.00 C ATOM 264 O LEU A 18 -4.660 2.538 -9.972 1.00 0.00 O ATOM 265 CB LEU A 18 -3.295 2.028 -6.860 1.00 0.00 C ATOM 266 CG LEU A 18 -2.313 1.024 -6.224 1.00 0.00 C ATOM 267 CD1 LEU A 18 -2.336 1.169 -4.698 1.00 0.00 C ATOM 268 CD2 LEU A 18 -2.728 -0.414 -6.567 1.00 0.00 C ATOM 0 H LEU A 18 -1.342 3.438 -7.492 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.752 1.330 -8.837 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.273 2.967 -6.307 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.312 1.643 -6.793 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.316 1.230 -6.613 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.640 0.457 -4.254 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.042 2.182 -4.424 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.342 0.971 -4.329 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.027 -1.113 -6.112 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.730 -0.605 -6.184 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.722 -0.546 -7.649 1.00 0.00 H new ATOM 280 N LYS A 19 -4.415 4.182 -8.537 1.00 0.00 N ATOM 281 CA LYS A 19 -5.529 4.957 -9.153 1.00 0.00 C ATOM 282 C LYS A 19 -5.275 5.112 -10.655 1.00 0.00 C ATOM 283 O LYS A 19 -6.139 5.525 -11.401 1.00 0.00 O ATOM 284 CB LYS A 19 -5.604 6.339 -8.494 1.00 0.00 C ATOM 285 CG LYS A 19 -6.900 7.054 -8.911 1.00 0.00 C ATOM 286 CD LYS A 19 -6.994 8.432 -8.223 1.00 0.00 C ATOM 287 CE LYS A 19 -7.654 8.294 -6.845 1.00 0.00 C ATOM 288 NZ LYS A 19 -9.077 7.889 -7.016 1.00 0.00 N ATOM 0 H LYS A 19 -3.965 4.632 -7.740 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.472 4.431 -9.003 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.569 6.236 -7.409 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.740 6.937 -8.785 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.923 7.178 -9.994 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.763 6.445 -8.641 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.998 8.861 -8.116 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.571 9.117 -8.843 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.123 7.553 -6.248 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.596 9.239 -6.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.623 8.179 -6.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.469 8.349 -7.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.133 6.856 -7.125 1.00 0.00 H new ATOM 302 N LYS A 20 -4.099 4.776 -11.116 1.00 0.00 N ATOM 303 CA LYS A 20 -3.824 4.909 -12.574 1.00 0.00 C ATOM 304 C LYS A 20 -4.876 4.123 -13.337 1.00 0.00 C ATOM 305 O LYS A 20 -5.305 4.511 -14.407 1.00 0.00 O ATOM 306 CB LYS A 20 -2.430 4.367 -12.911 1.00 0.00 C ATOM 307 CG LYS A 20 -2.042 4.764 -14.358 1.00 0.00 C ATOM 308 CD LYS A 20 -1.253 6.093 -14.364 1.00 0.00 C ATOM 309 CE LYS A 20 0.249 5.817 -14.215 1.00 0.00 C ATOM 310 NZ LYS A 20 0.465 4.744 -13.205 1.00 0.00 N ATOM 0 H LYS A 20 -3.327 4.420 -10.553 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.859 5.962 -12.855 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.697 4.763 -12.208 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.418 3.282 -12.807 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.440 3.975 -14.808 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.941 4.865 -14.966 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.441 6.632 -15.293 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.596 6.732 -13.550 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.670 5.517 -15.174 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.767 6.726 -13.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.485 4.607 -13.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.019 5.018 -12.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.042 3.857 -13.545 1.00 0.00 H new ATOM 324 N ARG A 21 -5.328 3.039 -12.779 1.00 0.00 N ATOM 325 CA ARG A 21 -6.385 2.248 -13.443 1.00 0.00 C ATOM 326 C ARG A 21 -7.706 2.781 -12.894 1.00 0.00 C ATOM 327 O ARG A 21 -8.223 3.774 -13.361 1.00 0.00 O ATOM 328 CB ARG A 21 -6.214 0.759 -13.089 1.00 0.00 C ATOM 329 CG ARG A 21 -4.804 0.264 -13.501 1.00 0.00 C ATOM 330 CD ARG A 21 -4.847 -1.217 -13.928 1.00 0.00 C ATOM 331 NE ARG A 21 -5.934 -1.944 -13.196 1.00 0.00 N ATOM 332 CZ ARG A 21 -6.009 -1.922 -11.896 1.00 0.00 C ATOM 333 NH1 ARG A 21 -5.044 -1.397 -11.192 1.00 0.00 N ATOM 334 NH2 ARG A 21 -7.032 -2.469 -11.295 1.00 0.00 N ATOM 0 H ARG A 21 -5.006 2.668 -11.885 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.344 2.334 -14.529 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -6.359 0.614 -12.018 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.976 0.168 -13.596 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.425 0.873 -14.322 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.112 0.387 -12.667 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.015 -1.287 -15.003 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.885 -1.688 -13.724 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.630 -2.467 -13.727 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.228 -1.002 -11.660 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.106 -1.381 -10.174 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.769 -2.912 -11.844 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.094 -2.453 -10.277 1.00 0.00 H new ATOM 348 N LYS A 22 -8.234 2.164 -11.879 1.00 0.00 N ATOM 349 CA LYS A 22 -9.487 2.679 -11.264 1.00 0.00 C ATOM 350 C LYS A 22 -9.542 2.205 -9.810 1.00 0.00 C ATOM 351 O LYS A 22 -10.417 1.450 -9.432 1.00 0.00 O ATOM 352 CB LYS A 22 -10.714 2.173 -12.032 1.00 0.00 C ATOM 353 CG LYS A 22 -10.822 2.905 -13.379 1.00 0.00 C ATOM 354 CD LYS A 22 -12.234 2.734 -13.948 1.00 0.00 C ATOM 355 CE LYS A 22 -12.271 3.260 -15.384 1.00 0.00 C ATOM 356 NZ LYS A 22 -12.072 4.738 -15.378 1.00 0.00 N ATOM 0 H LYS A 22 -7.852 1.323 -11.446 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.494 3.768 -11.304 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.634 1.099 -12.197 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.617 2.339 -11.444 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.598 3.964 -13.247 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.087 2.508 -14.079 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -12.522 1.683 -13.927 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -12.954 3.274 -13.333 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -11.493 2.780 -15.978 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -13.226 3.013 -15.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -12.281 5.120 -16.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -12.710 5.171 -14.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.086 4.955 -15.127 1.00 0.00 H new ATOM 370 N LEU A 23 -8.601 2.626 -8.999 1.00 0.00 N ATOM 371 CA LEU A 23 -8.572 2.187 -7.567 1.00 0.00 C ATOM 372 C LEU A 23 -8.420 3.397 -6.640 1.00 0.00 C ATOM 373 O LEU A 23 -7.857 4.412 -7.001 1.00 0.00 O ATOM 374 CB LEU A 23 -7.366 1.273 -7.343 1.00 0.00 C ATOM 375 CG LEU A 23 -7.350 0.107 -8.341 1.00 0.00 C ATOM 376 CD1 LEU A 23 -6.025 -0.643 -8.189 1.00 0.00 C ATOM 377 CD2 LEU A 23 -8.512 -0.855 -8.054 1.00 0.00 C ATOM 0 H LEU A 23 -7.848 3.258 -9.269 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.504 1.666 -7.348 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.447 1.851 -7.442 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.388 0.882 -6.326 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.457 0.493 -9.355 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.996 -1.476 -8.891 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.197 0.035 -8.396 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.937 -1.023 -7.171 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.489 -1.677 -8.769 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.416 -1.251 -7.043 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.458 -0.321 -8.146 1.00 0.00 H new ATOM 389 N SER A 24 -8.904 3.276 -5.430 1.00 0.00 N ATOM 390 CA SER A 24 -8.782 4.387 -4.441 1.00 0.00 C ATOM 391 C SER A 24 -8.705 3.781 -3.037 1.00 0.00 C ATOM 392 O SER A 24 -9.544 2.992 -2.658 1.00 0.00 O ATOM 393 CB SER A 24 -10.007 5.295 -4.535 1.00 0.00 C ATOM 394 OG SER A 24 -11.184 4.501 -4.461 1.00 0.00 O ATOM 0 H SER A 24 -9.383 2.445 -5.083 1.00 0.00 H new ATOM 0 HA SER A 24 -7.887 4.973 -4.648 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.996 6.026 -3.727 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.989 5.854 -5.471 1.00 0.00 H new ATOM 0 HG SER A 24 -11.973 5.079 -4.519 1.00 0.00 H new ATOM 400 N LEU A 25 -7.706 4.127 -2.264 1.00 0.00 N ATOM 401 CA LEU A 25 -7.597 3.546 -0.888 1.00 0.00 C ATOM 402 C LEU A 25 -8.966 3.591 -0.194 1.00 0.00 C ATOM 403 O LEU A 25 -9.238 2.839 0.718 1.00 0.00 O ATOM 404 CB LEU A 25 -6.589 4.349 -0.055 1.00 0.00 C ATOM 405 CG LEU A 25 -5.164 4.178 -0.622 1.00 0.00 C ATOM 406 CD1 LEU A 25 -4.300 5.378 -0.219 1.00 0.00 C ATOM 407 CD2 LEU A 25 -4.524 2.896 -0.065 1.00 0.00 C ATOM 0 H LEU A 25 -6.967 4.781 -2.522 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.259 2.513 -0.971 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.864 5.404 -0.058 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.617 4.015 0.982 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.226 4.112 -1.708 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.295 5.254 -0.621 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.739 6.293 -0.617 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.251 5.442 0.868 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.519 2.785 -0.471 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.471 2.958 1.022 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.128 2.034 -0.350 1.00 0.00 H new ATOM 419 N SER A 26 -9.832 4.466 -0.617 1.00 0.00 N ATOM 420 CA SER A 26 -11.173 4.548 0.024 1.00 0.00 C ATOM 421 C SER A 26 -12.061 3.410 -0.487 1.00 0.00 C ATOM 422 O SER A 26 -12.885 2.882 0.233 1.00 0.00 O ATOM 423 CB SER A 26 -11.820 5.890 -0.316 1.00 0.00 C ATOM 424 OG SER A 26 -11.971 5.994 -1.726 1.00 0.00 O ATOM 0 H SER A 26 -9.671 5.127 -1.377 1.00 0.00 H new ATOM 0 HA SER A 26 -11.061 4.460 1.105 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.791 5.973 0.173 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.204 6.709 0.057 1.00 0.00 H new ATOM 0 HG SER A 26 -12.387 6.853 -1.948 1.00 0.00 H new ATOM 430 N ALA A 27 -11.907 3.038 -1.725 1.00 0.00 N ATOM 431 CA ALA A 27 -12.750 1.945 -2.286 1.00 0.00 C ATOM 432 C ALA A 27 -12.233 0.581 -1.819 1.00 0.00 C ATOM 433 O ALA A 27 -13.000 -0.297 -1.478 1.00 0.00 O ATOM 434 CB ALA A 27 -12.704 2.008 -3.813 1.00 0.00 C ATOM 0 H ALA A 27 -11.233 3.443 -2.375 1.00 0.00 H new ATOM 0 HA ALA A 27 -13.775 2.072 -1.938 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -13.319 1.210 -4.229 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -13.085 2.972 -4.149 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.675 1.886 -4.151 1.00 0.00 H new ATOM 440 N LEU A 28 -10.943 0.387 -1.801 1.00 0.00 N ATOM 441 CA LEU A 28 -10.403 -0.930 -1.365 1.00 0.00 C ATOM 442 C LEU A 28 -10.749 -1.166 0.106 1.00 0.00 C ATOM 443 O LEU A 28 -10.885 -2.289 0.546 1.00 0.00 O ATOM 444 CB LEU A 28 -8.882 -0.946 -1.559 1.00 0.00 C ATOM 445 CG LEU A 28 -8.568 -1.204 -3.034 1.00 0.00 C ATOM 446 CD1 LEU A 28 -9.281 -0.163 -3.902 1.00 0.00 C ATOM 447 CD2 LEU A 28 -7.055 -1.120 -3.266 1.00 0.00 C ATOM 0 H LEU A 28 -10.243 1.080 -2.068 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.848 -1.725 -1.964 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.453 0.005 -1.244 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.432 -1.720 -0.938 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.917 -2.200 -3.305 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.056 -0.349 -4.952 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -10.357 -0.233 -3.744 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.938 0.835 -3.629 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.837 -1.305 -4.318 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.699 -0.127 -2.991 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.551 -1.868 -2.655 1.00 0.00 H new ATOM 459 N SER A 29 -10.903 -0.120 0.864 1.00 0.00 N ATOM 460 CA SER A 29 -11.245 -0.288 2.306 1.00 0.00 C ATOM 461 C SER A 29 -12.685 -0.808 2.451 1.00 0.00 C ATOM 462 O SER A 29 -12.926 -1.826 3.070 1.00 0.00 O ATOM 463 CB SER A 29 -11.127 1.064 3.018 1.00 0.00 C ATOM 464 OG SER A 29 -12.040 1.104 4.108 1.00 0.00 O ATOM 0 H SER A 29 -10.807 0.846 0.550 1.00 0.00 H new ATOM 0 HA SER A 29 -10.556 -1.006 2.752 1.00 0.00 H new ATOM 0 HB2 SER A 29 -10.108 1.211 3.377 1.00 0.00 H new ATOM 0 HB3 SER A 29 -11.340 1.875 2.321 1.00 0.00 H new ATOM 0 HG SER A 29 -11.862 0.352 4.711 1.00 0.00 H new ATOM 470 N ARG A 30 -13.645 -0.102 1.909 1.00 0.00 N ATOM 471 CA ARG A 30 -15.066 -0.546 2.032 1.00 0.00 C ATOM 472 C ARG A 30 -15.311 -1.814 1.208 1.00 0.00 C ATOM 473 O ARG A 30 -16.242 -2.552 1.462 1.00 0.00 O ATOM 474 CB ARG A 30 -16.004 0.564 1.548 1.00 0.00 C ATOM 475 CG ARG A 30 -15.709 0.896 0.083 1.00 0.00 C ATOM 476 CD ARG A 30 -16.416 2.199 -0.293 1.00 0.00 C ATOM 477 NE ARG A 30 -17.830 2.171 0.210 1.00 0.00 N ATOM 478 CZ ARG A 30 -18.667 1.233 -0.147 1.00 0.00 C ATOM 479 NH1 ARG A 30 -18.353 0.390 -1.092 1.00 0.00 N ATOM 480 NH2 ARG A 30 -19.846 1.169 0.412 1.00 0.00 N ATOM 0 H ARG A 30 -13.506 0.763 1.387 1.00 0.00 H new ATOM 0 HA ARG A 30 -15.267 -0.764 3.081 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -17.041 0.248 1.656 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -15.876 1.454 2.164 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.634 0.995 -0.070 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -16.049 0.085 -0.561 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -15.884 3.049 0.135 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -16.407 2.330 -1.375 1.00 0.00 H new ATOM 0 HE ARG A 30 -18.146 2.903 0.847 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -17.448 0.460 -1.558 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -19.012 -0.339 -1.365 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -20.110 1.850 1.124 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -20.502 0.438 0.136 1.00 0.00 H new ATOM 494 N GLN A 31 -14.500 -2.073 0.223 1.00 0.00 N ATOM 495 CA GLN A 31 -14.718 -3.290 -0.611 1.00 0.00 C ATOM 496 C GLN A 31 -14.509 -4.553 0.238 1.00 0.00 C ATOM 497 O GLN A 31 -15.132 -5.569 -0.003 1.00 0.00 O ATOM 498 CB GLN A 31 -13.733 -3.276 -1.793 1.00 0.00 C ATOM 499 CG GLN A 31 -14.347 -2.527 -2.985 1.00 0.00 C ATOM 500 CD GLN A 31 -13.347 -2.509 -4.145 1.00 0.00 C ATOM 501 OE1 GLN A 31 -12.409 -1.736 -4.143 1.00 0.00 O ATOM 502 NE2 GLN A 31 -13.510 -3.336 -5.141 1.00 0.00 N ATOM 0 H GLN A 31 -13.699 -1.499 -0.042 1.00 0.00 H new ATOM 0 HA GLN A 31 -15.739 -3.293 -0.992 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -12.801 -2.797 -1.494 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -13.487 -4.297 -2.083 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -15.272 -3.012 -3.296 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.603 -1.508 -2.695 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -14.297 -3.984 -5.142 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -12.850 -3.334 -5.919 1.00 0.00 H new ATOM 511 N PHE A 32 -13.644 -4.506 1.222 1.00 0.00 N ATOM 512 CA PHE A 32 -13.401 -5.718 2.075 1.00 0.00 C ATOM 513 C PHE A 32 -14.139 -5.569 3.409 1.00 0.00 C ATOM 514 O PHE A 32 -14.528 -6.547 4.015 1.00 0.00 O ATOM 515 CB PHE A 32 -11.893 -5.874 2.325 1.00 0.00 C ATOM 516 CG PHE A 32 -11.251 -6.507 1.111 1.00 0.00 C ATOM 517 CD1 PHE A 32 -11.189 -7.909 1.000 1.00 0.00 C ATOM 518 CD2 PHE A 32 -10.735 -5.695 0.084 1.00 0.00 C ATOM 519 CE1 PHE A 32 -10.609 -8.499 -0.140 1.00 0.00 C ATOM 520 CE2 PHE A 32 -10.156 -6.285 -1.056 1.00 0.00 C ATOM 521 CZ PHE A 32 -10.093 -7.687 -1.167 1.00 0.00 C ATOM 0 H PHE A 32 -13.095 -3.684 1.473 1.00 0.00 H new ATOM 0 HA PHE A 32 -13.774 -6.604 1.561 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -11.443 -4.902 2.524 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -11.720 -6.492 3.206 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -11.586 -8.532 1.788 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -10.783 -4.620 0.170 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -10.560 -9.574 -0.226 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -9.760 -5.662 -1.845 1.00 0.00 H new ATOM 0 HZ PHE A 32 -9.648 -8.140 -2.041 1.00 0.00 H new ATOM 531 N GLY A 33 -14.348 -4.356 3.865 1.00 0.00 N ATOM 532 CA GLY A 33 -15.078 -4.140 5.155 1.00 0.00 C ATOM 533 C GLY A 33 -14.232 -3.297 6.108 1.00 0.00 C ATOM 534 O GLY A 33 -14.716 -2.348 6.693 1.00 0.00 O ATOM 0 H GLY A 33 -14.043 -3.503 3.397 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.028 -3.642 4.964 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.309 -5.101 5.616 1.00 0.00 H new ATOM 538 N TYR A 34 -12.979 -3.634 6.280 1.00 0.00 N ATOM 539 CA TYR A 34 -12.121 -2.845 7.214 1.00 0.00 C ATOM 540 C TYR A 34 -12.344 -1.344 6.986 1.00 0.00 C ATOM 541 O TYR A 34 -12.226 -0.845 5.884 1.00 0.00 O ATOM 542 CB TYR A 34 -10.643 -3.185 6.993 1.00 0.00 C ATOM 543 CG TYR A 34 -10.447 -4.689 6.964 1.00 0.00 C ATOM 544 CD1 TYR A 34 -10.907 -5.492 8.030 1.00 0.00 C ATOM 545 CD2 TYR A 34 -9.798 -5.288 5.868 1.00 0.00 C ATOM 546 CE1 TYR A 34 -10.719 -6.888 7.994 1.00 0.00 C ATOM 547 CE2 TYR A 34 -9.613 -6.682 5.835 1.00 0.00 C ATOM 548 CZ TYR A 34 -10.074 -7.482 6.896 1.00 0.00 C ATOM 549 OH TYR A 34 -9.890 -8.849 6.858 1.00 0.00 O ATOM 0 H TYR A 34 -12.516 -4.416 5.817 1.00 0.00 H new ATOM 0 HA TYR A 34 -12.394 -3.099 8.238 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -10.299 -2.749 6.055 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -10.039 -2.748 7.789 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -11.403 -5.036 8.874 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.442 -4.677 5.052 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -11.071 -7.501 8.810 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -9.116 -7.139 4.993 1.00 0.00 H new ATOM 0 HH TYR A 34 -9.429 -9.094 6.029 1.00 0.00 H new ATOM 559 N ALA A 35 -12.689 -0.630 8.023 1.00 0.00 N ATOM 560 CA ALA A 35 -12.940 0.833 7.881 1.00 0.00 C ATOM 561 C ALA A 35 -11.773 1.479 7.105 1.00 0.00 C ATOM 562 O ALA A 35 -10.724 0.879 6.978 1.00 0.00 O ATOM 563 CB ALA A 35 -13.067 1.456 9.291 1.00 0.00 C ATOM 0 H ALA A 35 -12.808 -0.999 8.967 1.00 0.00 H new ATOM 0 HA ALA A 35 -13.863 1.008 7.329 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -13.251 2.527 9.201 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -13.897 0.989 9.822 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.143 1.292 9.846 1.00 0.00 H new ATOM 569 N PRO A 36 -11.978 2.688 6.616 1.00 0.00 N ATOM 570 CA PRO A 36 -10.927 3.405 5.866 1.00 0.00 C ATOM 571 C PRO A 36 -9.691 3.622 6.758 1.00 0.00 C ATOM 572 O PRO A 36 -8.570 3.613 6.289 1.00 0.00 O ATOM 573 CB PRO A 36 -11.572 4.753 5.460 1.00 0.00 C ATOM 574 CG PRO A 36 -12.987 4.806 6.106 1.00 0.00 C ATOM 575 CD PRO A 36 -13.253 3.432 6.760 1.00 0.00 C ATOM 0 HA PRO A 36 -10.583 2.849 4.994 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.962 5.589 5.803 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.642 4.833 4.375 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.039 5.601 6.850 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.744 5.025 5.353 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.531 3.541 7.808 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.073 2.911 6.265 1.00 0.00 H new ATOM 583 N THR A 37 -9.886 3.830 8.034 1.00 0.00 N ATOM 584 CA THR A 37 -8.718 4.056 8.937 1.00 0.00 C ATOM 585 C THR A 37 -7.777 2.849 8.875 1.00 0.00 C ATOM 586 O THR A 37 -6.575 2.993 8.788 1.00 0.00 O ATOM 587 CB THR A 37 -9.206 4.243 10.377 1.00 0.00 C ATOM 588 OG1 THR A 37 -9.678 3.002 10.880 1.00 0.00 O ATOM 589 CG2 THR A 37 -10.335 5.272 10.408 1.00 0.00 C ATOM 0 H THR A 37 -10.799 3.853 8.489 1.00 0.00 H new ATOM 0 HA THR A 37 -8.186 4.951 8.614 1.00 0.00 H new ATOM 0 HB THR A 37 -8.382 4.596 10.996 1.00 0.00 H new ATOM 0 HG1 THR A 37 -9.989 3.120 11.802 1.00 0.00 H new ATOM 0 HG21 THR A 37 -10.680 5.403 11.434 1.00 0.00 H new ATOM 0 HG22 THR A 37 -9.970 6.224 10.024 1.00 0.00 H new ATOM 0 HG23 THR A 37 -11.162 4.924 9.789 1.00 0.00 H new ATOM 597 N THR A 38 -8.311 1.661 8.913 1.00 0.00 N ATOM 598 CA THR A 38 -7.440 0.454 8.851 1.00 0.00 C ATOM 599 C THR A 38 -6.567 0.527 7.594 1.00 0.00 C ATOM 600 O THR A 38 -5.371 0.732 7.663 1.00 0.00 O ATOM 601 CB THR A 38 -8.324 -0.803 8.798 1.00 0.00 C ATOM 602 OG1 THR A 38 -8.917 -1.017 10.071 1.00 0.00 O ATOM 603 CG2 THR A 38 -7.486 -2.032 8.416 1.00 0.00 C ATOM 0 H THR A 38 -9.311 1.473 8.984 1.00 0.00 H new ATOM 0 HA THR A 38 -6.801 0.410 9.733 1.00 0.00 H new ATOM 0 HB THR A 38 -9.099 -0.656 8.046 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.482 -1.817 10.038 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.127 -2.913 8.383 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.035 -1.874 7.436 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.701 -2.182 9.157 1.00 0.00 H new ATOM 611 N LEU A 39 -7.159 0.356 6.449 1.00 0.00 N ATOM 612 CA LEU A 39 -6.376 0.406 5.185 1.00 0.00 C ATOM 613 C LEU A 39 -5.517 1.673 5.160 1.00 0.00 C ATOM 614 O LEU A 39 -4.350 1.639 4.826 1.00 0.00 O ATOM 615 CB LEU A 39 -7.355 0.409 4.004 1.00 0.00 C ATOM 616 CG LEU A 39 -6.621 0.218 2.665 1.00 0.00 C ATOM 617 CD1 LEU A 39 -5.812 -1.096 2.661 1.00 0.00 C ATOM 618 CD2 LEU A 39 -7.653 0.175 1.533 1.00 0.00 C ATOM 0 H LEU A 39 -8.157 0.183 6.332 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.719 -0.461 5.116 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -8.088 -0.387 4.135 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -7.905 1.350 3.988 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.931 1.050 2.523 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.303 -1.207 1.704 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.075 -1.072 3.463 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -6.486 -1.939 2.813 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.142 0.040 0.580 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -8.339 -0.656 1.698 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.213 1.110 1.515 1.00 0.00 H new ATOM 630 N ALA A 40 -6.085 2.795 5.503 1.00 0.00 N ATOM 631 CA ALA A 40 -5.297 4.059 5.495 1.00 0.00 C ATOM 632 C ALA A 40 -4.049 3.887 6.370 1.00 0.00 C ATOM 633 O ALA A 40 -2.934 3.884 5.886 1.00 0.00 O ATOM 634 CB ALA A 40 -6.154 5.201 6.045 1.00 0.00 C ATOM 0 H ALA A 40 -7.060 2.892 5.788 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.996 4.293 4.474 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.576 6.125 6.039 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.040 5.323 5.423 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.457 4.969 7.066 1.00 0.00 H new ATOM 640 N ASN A 41 -4.235 3.747 7.655 1.00 0.00 N ATOM 641 CA ASN A 41 -3.075 3.579 8.581 1.00 0.00 C ATOM 642 C ASN A 41 -2.275 2.320 8.228 1.00 0.00 C ATOM 643 O ASN A 41 -1.226 2.073 8.787 1.00 0.00 O ATOM 644 CB ASN A 41 -3.581 3.457 10.020 1.00 0.00 C ATOM 645 CG ASN A 41 -4.557 4.597 10.326 1.00 0.00 C ATOM 646 OD1 ASN A 41 -5.305 5.021 9.468 1.00 0.00 O ATOM 647 ND2 ASN A 41 -4.579 5.115 11.524 1.00 0.00 N ATOM 0 H ASN A 41 -5.149 3.742 8.108 1.00 0.00 H new ATOM 0 HA ASN A 41 -2.428 4.451 8.481 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.075 2.496 10.161 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -2.741 3.489 10.714 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.224 5.875 11.739 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.951 4.759 12.245 1.00 0.00 H new ATOM 654 N ALA A 42 -2.758 1.512 7.323 1.00 0.00 N ATOM 655 CA ALA A 42 -2.005 0.273 6.972 1.00 0.00 C ATOM 656 C ALA A 42 -0.749 0.641 6.179 1.00 0.00 C ATOM 657 O ALA A 42 -0.037 -0.216 5.696 1.00 0.00 O ATOM 658 CB ALA A 42 -2.889 -0.650 6.130 1.00 0.00 C ATOM 0 H ALA A 42 -3.632 1.653 6.816 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.717 -0.242 7.889 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.334 -1.553 5.876 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.780 -0.919 6.698 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.184 -0.136 5.215 1.00 0.00 H new ATOM 664 N LEU A 43 -0.473 1.909 6.041 1.00 0.00 N ATOM 665 CA LEU A 43 0.740 2.330 5.281 1.00 0.00 C ATOM 666 C LEU A 43 1.948 2.366 6.221 1.00 0.00 C ATOM 667 O LEU A 43 3.078 2.230 5.795 1.00 0.00 O ATOM 668 CB LEU A 43 0.515 3.726 4.690 1.00 0.00 C ATOM 669 CG LEU A 43 -0.712 3.715 3.759 1.00 0.00 C ATOM 670 CD1 LEU A 43 -1.243 5.140 3.583 1.00 0.00 C ATOM 671 CD2 LEU A 43 -0.325 3.155 2.382 1.00 0.00 C ATOM 0 H LEU A 43 -1.034 2.672 6.421 1.00 0.00 H new ATOM 0 HA LEU A 43 0.926 1.619 4.476 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.366 4.449 5.492 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.399 4.042 4.136 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.482 3.086 4.206 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.111 5.126 2.924 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -1.531 5.543 4.554 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -0.465 5.767 3.146 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.200 3.152 1.732 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.453 3.779 1.941 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.047 2.137 2.495 1.00 0.00 H new ATOM 683 N GLU A 44 1.715 2.555 7.502 1.00 0.00 N ATOM 684 CA GLU A 44 2.845 2.607 8.485 1.00 0.00 C ATOM 685 C GLU A 44 2.538 1.701 9.681 1.00 0.00 C ATOM 686 O GLU A 44 3.412 1.373 10.458 1.00 0.00 O ATOM 687 CB GLU A 44 3.028 4.046 8.975 1.00 0.00 C ATOM 688 CG GLU A 44 3.636 4.892 7.855 1.00 0.00 C ATOM 689 CD GLU A 44 3.563 6.371 8.231 1.00 0.00 C ATOM 690 OE1 GLU A 44 4.040 6.713 9.301 1.00 0.00 O ATOM 691 OE2 GLU A 44 3.029 7.138 7.446 1.00 0.00 O ATOM 0 H GLU A 44 0.787 2.676 7.908 1.00 0.00 H new ATOM 0 HA GLU A 44 3.758 2.264 7.998 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.068 4.463 9.280 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.676 4.064 9.851 1.00 0.00 H new ATOM 0 HG2 GLU A 44 4.673 4.600 7.687 1.00 0.00 H new ATOM 0 HG3 GLU A 44 3.100 4.717 6.922 1.00 0.00 H new ATOM 698 N ARG A 45 1.309 1.294 9.844 1.00 0.00 N ATOM 699 CA ARG A 45 0.975 0.408 10.995 1.00 0.00 C ATOM 700 C ARG A 45 1.477 -1.007 10.695 1.00 0.00 C ATOM 701 O ARG A 45 1.273 -1.530 9.618 1.00 0.00 O ATOM 702 CB ARG A 45 -0.544 0.386 11.206 1.00 0.00 C ATOM 703 CG ARG A 45 -0.893 -0.344 12.523 1.00 0.00 C ATOM 704 CD ARG A 45 -0.896 0.631 13.711 1.00 0.00 C ATOM 705 NE ARG A 45 0.506 0.983 14.075 1.00 0.00 N ATOM 706 CZ ARG A 45 0.742 1.978 14.887 1.00 0.00 C ATOM 707 NH1 ARG A 45 -0.251 2.658 15.390 1.00 0.00 N ATOM 708 NH2 ARG A 45 1.972 2.289 15.197 1.00 0.00 N ATOM 0 H ARG A 45 0.527 1.534 9.235 1.00 0.00 H new ATOM 0 HA ARG A 45 1.453 0.783 11.900 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.929 1.405 11.235 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.027 -0.114 10.366 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.872 -0.816 12.433 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.171 -1.140 12.704 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -1.452 1.532 13.453 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.401 0.178 14.564 1.00 0.00 H new ATOM 0 HE ARG A 45 1.282 0.446 13.689 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -1.211 2.412 15.149 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.067 3.435 16.024 1.00 0.00 H new ATOM 0 HH21 ARG A 45 2.747 1.755 14.805 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.157 3.066 15.831 1.00 0.00 H new ATOM 722 N HIS A 46 2.138 -1.625 11.638 1.00 0.00 N ATOM 723 CA HIS A 46 2.663 -3.003 11.406 1.00 0.00 C ATOM 724 C HIS A 46 1.510 -3.960 11.103 1.00 0.00 C ATOM 725 O HIS A 46 0.837 -4.448 11.989 1.00 0.00 O ATOM 726 CB HIS A 46 3.408 -3.484 12.651 1.00 0.00 C ATOM 727 CG HIS A 46 4.042 -4.818 12.360 1.00 0.00 C ATOM 728 ND1 HIS A 46 5.264 -4.931 11.713 1.00 0.00 N ATOM 729 CD2 HIS A 46 3.634 -6.103 12.618 1.00 0.00 C ATOM 730 CE1 HIS A 46 5.544 -6.243 11.604 1.00 0.00 C ATOM 731 NE2 HIS A 46 4.583 -7.002 12.140 1.00 0.00 N ATOM 0 H HIS A 46 2.337 -1.235 12.559 1.00 0.00 H new ATOM 0 HA HIS A 46 3.345 -2.984 10.556 1.00 0.00 H new ATOM 0 HB2 HIS A 46 4.171 -2.759 12.936 1.00 0.00 H new ATOM 0 HB3 HIS A 46 2.719 -3.570 13.492 1.00 0.00 H new ATOM 0 HD2 HIS A 46 2.715 -6.375 13.117 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.437 -6.635 11.140 1.00 0.00 H new ATOM 0 HE2 HIS A 46 4.552 -8.020 12.188 1.00 0.00 H new ATOM 739 N TRP A 47 1.289 -4.236 9.852 1.00 0.00 N ATOM 740 CA TRP A 47 0.198 -5.167 9.457 1.00 0.00 C ATOM 741 C TRP A 47 0.412 -5.534 7.979 1.00 0.00 C ATOM 742 O TRP A 47 -0.271 -5.019 7.115 1.00 0.00 O ATOM 743 CB TRP A 47 -1.158 -4.467 9.647 1.00 0.00 C ATOM 744 CG TRP A 47 -2.284 -5.407 9.331 1.00 0.00 C ATOM 745 CD1 TRP A 47 -2.394 -6.688 9.763 1.00 0.00 C ATOM 746 CD2 TRP A 47 -3.472 -5.149 8.529 1.00 0.00 C ATOM 747 NE1 TRP A 47 -3.561 -7.233 9.261 1.00 0.00 N ATOM 748 CE2 TRP A 47 -4.262 -6.328 8.494 1.00 0.00 C ATOM 749 CE3 TRP A 47 -3.935 -4.015 7.824 1.00 0.00 C ATOM 750 CZ2 TRP A 47 -5.472 -6.381 7.785 1.00 0.00 C ATOM 751 CZ3 TRP A 47 -5.151 -4.062 7.111 1.00 0.00 C ATOM 752 CH2 TRP A 47 -5.918 -5.244 7.090 1.00 0.00 C ATOM 0 H TRP A 47 1.825 -3.851 9.074 1.00 0.00 H new ATOM 0 HA TRP A 47 0.208 -6.069 10.069 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.250 -4.112 10.674 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.215 -3.591 9.001 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -1.685 -7.199 10.397 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -3.866 -8.190 9.437 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.353 -3.105 7.831 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -6.056 -7.289 7.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.496 -3.188 6.579 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -6.847 -5.276 6.541 1.00 0.00 H new ATOM 763 N PRO A 48 1.399 -6.380 7.722 1.00 0.00 N ATOM 764 CA PRO A 48 1.742 -6.781 6.341 1.00 0.00 C ATOM 765 C PRO A 48 0.525 -7.369 5.607 1.00 0.00 C ATOM 766 O PRO A 48 0.504 -7.447 4.394 1.00 0.00 O ATOM 767 CB PRO A 48 2.875 -7.822 6.503 1.00 0.00 C ATOM 768 CG PRO A 48 3.313 -7.797 7.993 1.00 0.00 C ATOM 769 CD PRO A 48 2.249 -6.995 8.771 1.00 0.00 C ATOM 0 HA PRO A 48 2.057 -5.933 5.733 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.527 -8.816 6.221 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.715 -7.581 5.851 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.394 -8.810 8.387 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.295 -7.335 8.097 1.00 0.00 H new ATOM 0 HD2 PRO A 48 1.665 -7.643 9.425 1.00 0.00 H new ATOM 0 HD3 PRO A 48 2.709 -6.236 9.403 1.00 0.00 H new ATOM 777 N LYS A 49 -0.490 -7.774 6.318 1.00 0.00 N ATOM 778 CA LYS A 49 -1.681 -8.344 5.628 1.00 0.00 C ATOM 779 C LYS A 49 -2.445 -7.212 4.930 1.00 0.00 C ATOM 780 O LYS A 49 -3.111 -7.421 3.934 1.00 0.00 O ATOM 781 CB LYS A 49 -2.586 -9.042 6.656 1.00 0.00 C ATOM 782 CG LYS A 49 -3.527 -10.035 5.950 1.00 0.00 C ATOM 783 CD LYS A 49 -2.843 -11.398 5.797 1.00 0.00 C ATOM 784 CE LYS A 49 -3.715 -12.303 4.931 1.00 0.00 C ATOM 785 NZ LYS A 49 -5.079 -12.391 5.524 1.00 0.00 N ATOM 0 H LYS A 49 -0.547 -7.736 7.336 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.365 -9.076 4.885 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -1.976 -9.568 7.391 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -3.171 -8.300 7.200 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.448 -10.145 6.523 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.806 -9.648 4.970 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -1.860 -11.276 5.342 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -2.687 -11.852 6.776 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -3.772 -11.909 3.916 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -3.272 -13.296 4.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -5.574 -13.218 5.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.003 -12.488 6.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -5.613 -11.528 5.296 1.00 0.00 H new ATOM 799 N GLY A 50 -2.339 -6.010 5.431 1.00 0.00 N ATOM 800 CA GLY A 50 -3.045 -4.867 4.781 1.00 0.00 C ATOM 801 C GLY A 50 -2.359 -4.559 3.452 1.00 0.00 C ATOM 802 O GLY A 50 -2.974 -4.097 2.510 1.00 0.00 O ATOM 0 H GLY A 50 -1.796 -5.770 6.260 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.094 -5.115 4.616 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.023 -3.991 5.430 1.00 0.00 H new ATOM 806 N GLU A 51 -1.083 -4.820 3.367 1.00 0.00 N ATOM 807 CA GLU A 51 -0.353 -4.556 2.102 1.00 0.00 C ATOM 808 C GLU A 51 -0.815 -5.571 1.063 1.00 0.00 C ATOM 809 O GLU A 51 -0.876 -5.290 -0.118 1.00 0.00 O ATOM 810 CB GLU A 51 1.151 -4.708 2.337 1.00 0.00 C ATOM 811 CG GLU A 51 1.542 -3.980 3.622 1.00 0.00 C ATOM 812 CD GLU A 51 3.047 -4.123 3.848 1.00 0.00 C ATOM 813 OE1 GLU A 51 3.498 -5.245 4.014 1.00 0.00 O ATOM 814 OE2 GLU A 51 3.725 -3.108 3.854 1.00 0.00 O ATOM 0 H GLU A 51 -0.516 -5.205 4.123 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.555 -3.543 1.754 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.414 -5.763 2.410 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.705 -4.299 1.492 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.272 -2.926 3.553 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.995 -4.394 4.469 1.00 0.00 H new ATOM 821 N GLN A 52 -1.153 -6.755 1.499 1.00 0.00 N ATOM 822 CA GLN A 52 -1.630 -7.790 0.545 1.00 0.00 C ATOM 823 C GLN A 52 -2.906 -7.279 -0.127 1.00 0.00 C ATOM 824 O GLN A 52 -3.103 -7.446 -1.311 1.00 0.00 O ATOM 825 CB GLN A 52 -1.927 -9.092 1.298 1.00 0.00 C ATOM 826 CG GLN A 52 -0.623 -9.672 1.863 1.00 0.00 C ATOM 827 CD GLN A 52 0.158 -10.372 0.749 1.00 0.00 C ATOM 828 OE1 GLN A 52 -0.296 -10.442 -0.375 1.00 0.00 O ATOM 829 NE2 GLN A 52 1.325 -10.894 1.017 1.00 0.00 N ATOM 0 H GLN A 52 -1.118 -7.048 2.476 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.865 -7.986 -0.206 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.633 -8.903 2.107 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.396 -9.812 0.628 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -0.019 -8.876 2.299 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -0.845 -10.378 2.663 1.00 0.00 H new ATOM 0 HE21 GLN A 52 1.705 -10.835 1.962 1.00 0.00 H new ATOM 0 HE22 GLN A 52 1.856 -11.361 0.282 1.00 0.00 H new ATOM 838 N ILE A 53 -3.770 -6.638 0.621 1.00 0.00 N ATOM 839 CA ILE A 53 -5.027 -6.106 0.016 1.00 0.00 C ATOM 840 C ILE A 53 -4.663 -5.185 -1.154 1.00 0.00 C ATOM 841 O ILE A 53 -5.146 -5.343 -2.258 1.00 0.00 O ATOM 842 CB ILE A 53 -5.813 -5.310 1.072 1.00 0.00 C ATOM 843 CG1 ILE A 53 -6.018 -6.179 2.320 1.00 0.00 C ATOM 844 CG2 ILE A 53 -7.182 -4.893 0.510 1.00 0.00 C ATOM 845 CD1 ILE A 53 -6.843 -5.411 3.360 1.00 0.00 C ATOM 0 H ILE A 53 -3.659 -6.461 1.619 1.00 0.00 H new ATOM 0 HA ILE A 53 -5.643 -6.932 -0.340 1.00 0.00 H new ATOM 0 HB ILE A 53 -5.248 -4.416 1.335 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.527 -7.104 2.050 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -5.053 -6.458 2.742 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -7.730 -4.330 1.266 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -7.038 -4.270 -0.373 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -7.750 -5.783 0.238 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -6.985 -6.033 4.244 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -6.317 -4.498 3.640 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -7.814 -5.155 2.937 1.00 0.00 H new ATOM 857 N ILE A 54 -3.824 -4.216 -0.921 1.00 0.00 N ATOM 858 CA ILE A 54 -3.449 -3.282 -2.018 1.00 0.00 C ATOM 859 C ILE A 54 -2.696 -4.035 -3.123 1.00 0.00 C ATOM 860 O ILE A 54 -3.040 -3.947 -4.285 1.00 0.00 O ATOM 861 CB ILE A 54 -2.575 -2.163 -1.437 1.00 0.00 C ATOM 862 CG1 ILE A 54 -3.480 -1.216 -0.636 1.00 0.00 C ATOM 863 CG2 ILE A 54 -1.887 -1.398 -2.574 1.00 0.00 C ATOM 864 CD1 ILE A 54 -2.648 -0.198 0.163 1.00 0.00 C ATOM 0 H ILE A 54 -3.382 -4.030 -0.021 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.348 -2.850 -2.458 1.00 0.00 H new ATOM 0 HB ILE A 54 -1.805 -2.581 -0.789 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -4.151 -0.689 -1.314 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -4.104 -1.794 0.045 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.268 -0.604 -2.156 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.262 -2.083 -3.147 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.642 -0.962 -3.228 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -3.315 0.460 0.720 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.996 -0.727 0.858 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -2.043 0.395 -0.523 1.00 0.00 H new ATOM 876 N ALA A 55 -1.670 -4.762 -2.784 1.00 0.00 N ATOM 877 CA ALA A 55 -0.910 -5.496 -3.837 1.00 0.00 C ATOM 878 C ALA A 55 -1.853 -6.448 -4.573 1.00 0.00 C ATOM 879 O ALA A 55 -1.699 -6.705 -5.750 1.00 0.00 O ATOM 880 CB ALA A 55 0.217 -6.295 -3.185 1.00 0.00 C ATOM 0 H ALA A 55 -1.325 -4.881 -1.831 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.487 -4.784 -4.546 1.00 0.00 H new ATOM 0 HB1 ALA A 55 0.774 -6.832 -3.953 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.888 -5.615 -2.659 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -0.205 -7.008 -2.477 1.00 0.00 H new ATOM 886 N ASN A 56 -2.835 -6.968 -3.890 1.00 0.00 N ATOM 887 CA ASN A 56 -3.795 -7.900 -4.551 1.00 0.00 C ATOM 888 C ASN A 56 -4.448 -7.201 -5.742 1.00 0.00 C ATOM 889 O ASN A 56 -4.728 -7.810 -6.755 1.00 0.00 O ATOM 890 CB ASN A 56 -4.879 -8.323 -3.557 1.00 0.00 C ATOM 891 CG ASN A 56 -5.839 -9.295 -4.243 1.00 0.00 C ATOM 892 OD1 ASN A 56 -5.518 -10.451 -4.435 1.00 0.00 O ATOM 893 ND2 ASN A 56 -7.014 -8.873 -4.621 1.00 0.00 N ATOM 0 H ASN A 56 -3.015 -6.789 -2.902 1.00 0.00 H new ATOM 0 HA ASN A 56 -3.255 -8.783 -4.894 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -4.426 -8.795 -2.685 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -5.422 -7.448 -3.199 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.663 -9.513 -5.078 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -7.283 -7.903 -4.460 1.00 0.00 H new ATOM 900 N ALA A 57 -4.714 -5.930 -5.619 1.00 0.00 N ATOM 901 CA ALA A 57 -5.368 -5.197 -6.740 1.00 0.00 C ATOM 902 C ALA A 57 -4.486 -5.254 -7.989 1.00 0.00 C ATOM 903 O ALA A 57 -4.968 -5.430 -9.091 1.00 0.00 O ATOM 904 CB ALA A 57 -5.596 -3.739 -6.335 1.00 0.00 C ATOM 0 H ALA A 57 -4.508 -5.368 -4.793 1.00 0.00 H new ATOM 0 HA ALA A 57 -6.327 -5.666 -6.962 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -6.074 -3.204 -7.155 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -6.238 -3.702 -5.455 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -4.639 -3.271 -6.106 1.00 0.00 H new ATOM 910 N LEU A 58 -3.197 -5.116 -7.834 1.00 0.00 N ATOM 911 CA LEU A 58 -2.289 -5.167 -9.016 1.00 0.00 C ATOM 912 C LEU A 58 -1.874 -6.616 -9.262 1.00 0.00 C ATOM 913 O LEU A 58 -1.035 -6.899 -10.095 1.00 0.00 O ATOM 914 CB LEU A 58 -1.029 -4.353 -8.721 1.00 0.00 C ATOM 915 CG LEU A 58 -1.386 -2.883 -8.469 1.00 0.00 C ATOM 916 CD1 LEU A 58 -0.186 -2.187 -7.816 1.00 0.00 C ATOM 917 CD2 LEU A 58 -1.721 -2.182 -9.797 1.00 0.00 C ATOM 0 H LEU A 58 -2.733 -4.970 -6.938 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.804 -4.763 -9.888 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.519 -4.764 -7.850 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.337 -4.427 -9.560 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.255 -2.830 -7.813 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.428 -1.140 -7.632 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.049 -2.677 -6.871 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.676 -2.248 -8.480 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.973 -1.139 -9.605 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.858 -2.230 -10.462 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.570 -2.679 -10.267 1.00 0.00 H new ATOM 929 N GLU A 59 -2.441 -7.537 -8.536 1.00 0.00 N ATOM 930 CA GLU A 59 -2.059 -8.962 -8.721 1.00 0.00 C ATOM 931 C GLU A 59 -0.546 -9.087 -8.515 1.00 0.00 C ATOM 932 O GLU A 59 0.091 -9.986 -9.026 1.00 0.00 O ATOM 933 CB GLU A 59 -2.431 -9.417 -10.141 1.00 0.00 C ATOM 934 CG GLU A 59 -2.465 -10.950 -10.211 1.00 0.00 C ATOM 935 CD GLU A 59 -3.037 -11.387 -11.561 1.00 0.00 C ATOM 936 OE1 GLU A 59 -3.042 -10.577 -12.473 1.00 0.00 O ATOM 937 OE2 GLU A 59 -3.462 -12.527 -11.661 1.00 0.00 O ATOM 0 H GLU A 59 -3.151 -7.365 -7.824 1.00 0.00 H new ATOM 0 HA GLU A 59 -2.587 -9.589 -8.003 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -3.404 -9.011 -10.418 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.707 -9.028 -10.857 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -1.460 -11.353 -10.082 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -3.074 -11.348 -9.400 1.00 0.00 H new ATOM 944 N THR A 60 0.032 -8.174 -7.767 1.00 0.00 N ATOM 945 CA THR A 60 1.511 -8.214 -7.518 1.00 0.00 C ATOM 946 C THR A 60 1.780 -8.576 -6.050 1.00 0.00 C ATOM 947 O THR A 60 0.872 -8.861 -5.295 1.00 0.00 O ATOM 948 CB THR A 60 2.113 -6.836 -7.841 1.00 0.00 C ATOM 949 OG1 THR A 60 3.526 -6.952 -7.936 1.00 0.00 O ATOM 950 CG2 THR A 60 1.758 -5.821 -6.744 1.00 0.00 C ATOM 0 H THR A 60 -0.458 -7.401 -7.317 1.00 0.00 H new ATOM 0 HA THR A 60 1.972 -8.969 -8.155 1.00 0.00 H new ATOM 0 HB THR A 60 1.702 -6.486 -8.788 1.00 0.00 H new ATOM 0 HG1 THR A 60 3.913 -6.076 -8.144 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.193 -4.852 -6.990 1.00 0.00 H new ATOM 0 HG22 THR A 60 0.674 -5.725 -6.674 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.155 -6.164 -5.789 1.00 0.00 H new ATOM 958 N LYS A 61 3.027 -8.573 -5.647 1.00 0.00 N ATOM 959 CA LYS A 61 3.381 -8.929 -4.236 1.00 0.00 C ATOM 960 C LYS A 61 3.707 -7.633 -3.460 1.00 0.00 C ATOM 961 O LYS A 61 4.187 -6.690 -4.055 1.00 0.00 O ATOM 962 CB LYS A 61 4.629 -9.837 -4.244 1.00 0.00 C ATOM 963 CG LYS A 61 4.563 -10.825 -5.418 1.00 0.00 C ATOM 964 CD LYS A 61 5.860 -11.652 -5.475 1.00 0.00 C ATOM 965 CE LYS A 61 6.061 -12.201 -6.891 1.00 0.00 C ATOM 966 NZ LYS A 61 4.766 -12.718 -7.414 1.00 0.00 N ATOM 0 H LYS A 61 3.822 -8.337 -6.240 1.00 0.00 H new ATOM 0 HA LYS A 61 2.548 -9.448 -3.762 1.00 0.00 H new ATOM 0 HB2 LYS A 61 5.530 -9.228 -4.323 1.00 0.00 H new ATOM 0 HB3 LYS A 61 4.695 -10.384 -3.303 1.00 0.00 H new ATOM 0 HG2 LYS A 61 3.704 -11.486 -5.302 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.424 -10.284 -6.354 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.710 -11.032 -5.191 1.00 0.00 H new ATOM 0 HD3 LYS A 61 5.811 -12.473 -4.760 1.00 0.00 H new ATOM 0 HE2 LYS A 61 6.442 -11.417 -7.545 1.00 0.00 H new ATOM 0 HE3 LYS A 61 6.805 -12.998 -6.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 4.948 -13.403 -8.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 4.243 -13.184 -6.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 4.202 -11.928 -7.787 1.00 0.00 H new ATOM 980 N PRO A 62 3.473 -7.609 -2.156 1.00 0.00 N ATOM 981 CA PRO A 62 3.788 -6.409 -1.355 1.00 0.00 C ATOM 982 C PRO A 62 5.293 -6.106 -1.459 1.00 0.00 C ATOM 983 O PRO A 62 5.720 -4.974 -1.338 1.00 0.00 O ATOM 984 CB PRO A 62 3.387 -6.778 0.096 1.00 0.00 C ATOM 985 CG PRO A 62 2.942 -8.270 0.088 1.00 0.00 C ATOM 986 CD PRO A 62 2.895 -8.733 -1.384 1.00 0.00 C ATOM 0 HA PRO A 62 3.260 -5.518 -1.695 1.00 0.00 H new ATOM 0 HB2 PRO A 62 4.226 -6.631 0.776 1.00 0.00 H new ATOM 0 HB3 PRO A 62 2.577 -6.137 0.446 1.00 0.00 H new ATOM 0 HG2 PRO A 62 3.640 -8.881 0.660 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.964 -8.381 0.556 1.00 0.00 H new ATOM 0 HD2 PRO A 62 3.469 -9.648 -1.529 1.00 0.00 H new ATOM 0 HD3 PRO A 62 1.873 -8.945 -1.699 1.00 0.00 H new ATOM 994 N GLU A 63 6.093 -7.115 -1.674 1.00 0.00 N ATOM 995 CA GLU A 63 7.567 -6.904 -1.782 1.00 0.00 C ATOM 996 C GLU A 63 7.884 -5.969 -2.955 1.00 0.00 C ATOM 997 O GLU A 63 8.990 -5.485 -3.088 1.00 0.00 O ATOM 998 CB GLU A 63 8.257 -8.258 -2.002 1.00 0.00 C ATOM 999 CG GLU A 63 7.543 -9.339 -1.183 1.00 0.00 C ATOM 1000 CD GLU A 63 8.442 -10.573 -1.065 1.00 0.00 C ATOM 1001 OE1 GLU A 63 9.047 -10.936 -2.060 1.00 0.00 O ATOM 1002 OE2 GLU A 63 8.509 -11.131 0.018 1.00 0.00 O ATOM 0 H GLU A 63 5.788 -8.082 -1.780 1.00 0.00 H new ATOM 0 HA GLU A 63 7.932 -6.449 -0.861 1.00 0.00 H new ATOM 0 HB2 GLU A 63 8.240 -8.519 -3.060 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.304 -8.196 -1.706 1.00 0.00 H new ATOM 0 HG2 GLU A 63 7.301 -8.957 -0.191 1.00 0.00 H new ATOM 0 HG3 GLU A 63 6.601 -9.608 -1.660 1.00 0.00 H new ATOM 1009 N VAL A 64 6.930 -5.720 -3.816 1.00 0.00 N ATOM 1010 CA VAL A 64 7.194 -4.830 -4.990 1.00 0.00 C ATOM 1011 C VAL A 64 6.857 -3.378 -4.642 1.00 0.00 C ATOM 1012 O VAL A 64 7.455 -2.456 -5.159 1.00 0.00 O ATOM 1013 CB VAL A 64 6.316 -5.263 -6.167 1.00 0.00 C ATOM 1014 CG1 VAL A 64 6.785 -4.559 -7.441 1.00 0.00 C ATOM 1015 CG2 VAL A 64 6.420 -6.775 -6.362 1.00 0.00 C ATOM 0 H VAL A 64 5.982 -6.093 -3.758 1.00 0.00 H new ATOM 0 HA VAL A 64 8.249 -4.907 -5.254 1.00 0.00 H new ATOM 0 HB VAL A 64 5.281 -4.994 -5.958 1.00 0.00 H new ATOM 0 HG11 VAL A 64 6.160 -4.868 -8.279 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.709 -3.480 -7.309 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.822 -4.827 -7.644 1.00 0.00 H new ATOM 0 HG21 VAL A 64 5.793 -7.078 -7.201 1.00 0.00 H new ATOM 0 HG22 VAL A 64 7.456 -7.045 -6.567 1.00 0.00 H new ATOM 0 HG23 VAL A 64 6.085 -7.282 -5.457 1.00 0.00 H new ATOM 1025 N ILE A 65 5.898 -3.160 -3.781 1.00 0.00 N ATOM 1026 CA ILE A 65 5.516 -1.759 -3.427 1.00 0.00 C ATOM 1027 C ILE A 65 6.332 -1.256 -2.228 1.00 0.00 C ATOM 1028 O ILE A 65 6.497 -0.067 -2.054 1.00 0.00 O ATOM 1029 CB ILE A 65 4.023 -1.717 -3.088 1.00 0.00 C ATOM 1030 CG1 ILE A 65 3.197 -2.157 -4.319 1.00 0.00 C ATOM 1031 CG2 ILE A 65 3.638 -0.289 -2.683 1.00 0.00 C ATOM 1032 CD1 ILE A 65 1.861 -2.765 -3.861 1.00 0.00 C ATOM 0 H ILE A 65 5.363 -3.889 -3.308 1.00 0.00 H new ATOM 0 HA ILE A 65 5.725 -1.111 -4.279 1.00 0.00 H new ATOM 0 HB ILE A 65 3.815 -2.396 -2.261 1.00 0.00 H new ATOM 0 HG12 ILE A 65 3.014 -1.302 -4.970 1.00 0.00 H new ATOM 0 HG13 ILE A 65 3.758 -2.887 -4.903 1.00 0.00 H new ATOM 0 HG21 ILE A 65 2.576 -0.253 -2.441 1.00 0.00 H new ATOM 0 HG22 ILE A 65 4.219 0.011 -1.811 1.00 0.00 H new ATOM 0 HG23 ILE A 65 3.845 0.392 -3.509 1.00 0.00 H new ATOM 0 HD11 ILE A 65 1.284 -3.073 -4.733 1.00 0.00 H new ATOM 0 HD12 ILE A 65 2.053 -3.632 -3.228 1.00 0.00 H new ATOM 0 HD13 ILE A 65 1.298 -2.022 -3.297 1.00 0.00 H new ATOM 1044 N TRP A 66 6.853 -2.138 -1.399 1.00 0.00 N ATOM 1045 CA TRP A 66 7.662 -1.681 -0.211 1.00 0.00 C ATOM 1046 C TRP A 66 8.967 -2.490 -0.090 1.00 0.00 C ATOM 1047 O TRP A 66 9.113 -3.276 0.824 1.00 0.00 O ATOM 1048 CB TRP A 66 6.832 -1.875 1.067 1.00 0.00 C ATOM 1049 CG TRP A 66 5.719 -0.878 1.083 1.00 0.00 C ATOM 1050 CD1 TRP A 66 5.841 0.421 1.446 1.00 0.00 C ATOM 1051 CD2 TRP A 66 4.325 -1.071 0.713 1.00 0.00 C ATOM 1052 NE1 TRP A 66 4.610 1.040 1.321 1.00 0.00 N ATOM 1053 CE2 TRP A 66 3.642 0.165 0.872 1.00 0.00 C ATOM 1054 CE3 TRP A 66 3.590 -2.188 0.258 1.00 0.00 C ATOM 1055 CZ2 TRP A 66 2.276 0.290 0.587 1.00 0.00 C ATOM 1056 CZ3 TRP A 66 2.215 -2.068 -0.035 1.00 0.00 C ATOM 1057 CH2 TRP A 66 1.560 -0.830 0.130 1.00 0.00 C ATOM 0 H TRP A 66 6.755 -3.149 -1.491 1.00 0.00 H new ATOM 0 HA TRP A 66 7.915 -0.629 -0.346 1.00 0.00 H new ATOM 0 HB2 TRP A 66 6.430 -2.888 1.104 1.00 0.00 H new ATOM 0 HB3 TRP A 66 7.462 -1.749 1.947 1.00 0.00 H new ATOM 0 HD1 TRP A 66 6.752 0.897 1.779 1.00 0.00 H new ATOM 0 HE1 TRP A 66 4.439 2.023 1.535 1.00 0.00 H new ATOM 0 HE3 TRP A 66 4.084 -3.140 0.134 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 1.777 1.239 0.717 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 1.663 -2.927 -0.387 1.00 0.00 H new ATOM 0 HH2 TRP A 66 0.507 -0.742 -0.095 1.00 0.00 H new ATOM 1068 N PRO A 67 9.893 -2.266 -1.002 1.00 0.00 N ATOM 1069 CA PRO A 67 11.196 -2.965 -0.984 1.00 0.00 C ATOM 1070 C PRO A 67 12.095 -2.355 0.106 1.00 0.00 C ATOM 1071 O PRO A 67 13.076 -2.939 0.521 1.00 0.00 O ATOM 1072 CB PRO A 67 11.789 -2.701 -2.385 1.00 0.00 C ATOM 1073 CG PRO A 67 10.976 -1.531 -3.007 1.00 0.00 C ATOM 1074 CD PRO A 67 9.722 -1.323 -2.128 1.00 0.00 C ATOM 0 HA PRO A 67 11.107 -4.030 -0.768 1.00 0.00 H new ATOM 0 HB2 PRO A 67 12.846 -2.442 -2.315 1.00 0.00 H new ATOM 0 HB3 PRO A 67 11.720 -3.593 -3.008 1.00 0.00 H new ATOM 0 HG2 PRO A 67 11.576 -0.622 -3.041 1.00 0.00 H new ATOM 0 HG3 PRO A 67 10.691 -1.764 -4.033 1.00 0.00 H new ATOM 0 HD2 PRO A 67 9.652 -0.294 -1.776 1.00 0.00 H new ATOM 0 HD3 PRO A 67 8.809 -1.532 -2.685 1.00 0.00 H new