USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 497 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 23 LYS NZ :NH3+ 180:sc=-0.00903 (180deg=0) USER MOD Set 1.2: A 60 MET CE :methyl 178:sc= -0.769 (180deg=-0.745) USER MOD Set 2.1: A 34 SER OG : rot 180:sc= 0.68 USER MOD Set 2.2: A 37 GLN : amide:sc= 0.633 K(o=1.3,f=0.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 151:sc= 0 (180deg=-0.41) USER MOD Single : A 19 ASN : amide:sc= -0.0136 X(o=-0.014,f=-0.21) USER MOD Single : A 22 TYR OH : rot 0:sc= 1.2 USER MOD Single : A 26 GLN : amide:sc= 0.119 K(o=0.12,f=-2.5!) USER MOD Single : A 30 GLN : amide:sc= -0.664 K(o=-0.66,f=-5.1!) USER MOD Single : A 36 THR OG1 : rot 164:sc= 1.22 USER MOD Single : A 39 LYS NZ :NH3+ -160:sc= 2.13 (180deg=1.28) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.0098 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 MET CE :methyl 168:sc= -0.0152 (180deg=-0.345) USER MOD Single : A 56 THR OG1 : rot 41:sc= 0.0469 USER MOD Single : A 59 SER OG : rot -84:sc= 1.27 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.115 USER MOD Single : A 73 SER OG : rot 160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 13 -6.060 7.214 -4.366 1.00 0.00 N ATOM 153 CA TYR A 13 -5.465 6.001 -3.812 1.00 0.00 C ATOM 154 C TYR A 13 -5.995 5.684 -2.410 1.00 0.00 C ATOM 155 O TYR A 13 -6.106 6.562 -1.548 1.00 0.00 O ATOM 156 CB TYR A 13 -3.930 6.134 -3.793 1.00 0.00 C ATOM 157 CG TYR A 13 -3.215 5.595 -5.024 1.00 0.00 C ATOM 158 CD1 TYR A 13 -3.625 5.961 -6.319 1.00 0.00 C ATOM 159 CD2 TYR A 13 -2.143 4.692 -4.874 1.00 0.00 C ATOM 160 CE1 TYR A 13 -3.000 5.404 -7.447 1.00 0.00 C ATOM 161 CE2 TYR A 13 -1.505 4.134 -5.996 1.00 0.00 C ATOM 162 CZ TYR A 13 -1.948 4.477 -7.292 1.00 0.00 C ATOM 163 OH TYR A 13 -1.411 3.886 -8.393 1.00 0.00 O ATOM 0 HA TYR A 13 -5.750 5.168 -4.455 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.674 7.187 -3.677 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.548 5.614 -2.914 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.425 6.675 -6.447 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.807 4.425 -3.883 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.326 5.687 -8.437 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.681 3.447 -5.867 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.696 3.274 -8.120 1.00 0.00 H new ATOM 173 N ASP A 14 -6.250 4.400 -2.162 1.00 0.00 N ATOM 174 CA ASP A 14 -6.709 3.847 -0.893 1.00 0.00 C ATOM 175 C ASP A 14 -5.556 3.880 0.107 1.00 0.00 C ATOM 176 O ASP A 14 -4.690 3.009 0.074 1.00 0.00 O ATOM 177 CB ASP A 14 -7.180 2.393 -1.045 1.00 0.00 C ATOM 178 CG ASP A 14 -8.390 2.209 -1.946 1.00 0.00 C ATOM 179 OD1 ASP A 14 -9.515 2.595 -1.564 1.00 0.00 O ATOM 180 OD2 ASP A 14 -8.225 1.576 -3.012 1.00 0.00 O ATOM 0 H ASP A 14 -6.136 3.683 -2.878 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.550 4.448 -0.547 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.356 1.798 -1.439 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.416 1.996 -0.057 1.00 0.00 H new ATOM 185 N LYS A 15 -5.506 4.868 1.001 1.00 0.00 N ATOM 186 CA LYS A 15 -4.449 4.991 2.009 1.00 0.00 C ATOM 187 C LYS A 15 -4.953 4.774 3.431 1.00 0.00 C ATOM 188 O LYS A 15 -4.135 4.465 4.295 1.00 0.00 O ATOM 189 CB LYS A 15 -3.674 6.315 1.857 1.00 0.00 C ATOM 190 CG LYS A 15 -4.541 7.560 1.644 1.00 0.00 C ATOM 191 CD LYS A 15 -3.752 8.861 1.801 1.00 0.00 C ATOM 192 CE LYS A 15 -3.442 9.169 3.265 1.00 0.00 C ATOM 193 NZ LYS A 15 -3.062 10.581 3.450 1.00 0.00 N ATOM 0 H LYS A 15 -6.202 5.612 1.047 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.745 4.180 1.821 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.065 6.465 2.748 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.989 6.221 1.015 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.982 7.525 0.648 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.365 7.551 2.358 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.820 8.790 1.240 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.321 9.685 1.370 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.314 8.942 3.878 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.633 8.525 3.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.858 10.757 4.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.215 10.790 2.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.844 11.194 3.143 1.00 0.00 H new ATOM 207 N GLU A 16 -6.264 4.859 3.667 1.00 0.00 N ATOM 208 CA GLU A 16 -6.874 4.863 4.999 1.00 0.00 C ATOM 209 C GLU A 16 -7.756 3.626 5.235 1.00 0.00 C ATOM 210 O GLU A 16 -8.329 3.460 6.316 1.00 0.00 O ATOM 211 CB GLU A 16 -7.689 6.154 5.153 1.00 0.00 C ATOM 212 CG GLU A 16 -6.820 7.419 5.204 1.00 0.00 C ATOM 213 CD GLU A 16 -6.026 7.540 6.501 1.00 0.00 C ATOM 214 OE1 GLU A 16 -6.680 7.711 7.555 1.00 0.00 O ATOM 215 OE2 GLU A 16 -4.769 7.530 6.487 1.00 0.00 O ATOM 0 H GLU A 16 -6.950 4.929 2.916 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.085 4.824 5.750 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.388 6.235 4.321 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.284 6.093 6.064 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.130 7.414 4.360 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.457 8.296 5.090 1.00 0.00 H new ATOM 222 N LYS A 17 -7.831 2.730 4.246 1.00 0.00 N ATOM 223 CA LYS A 17 -8.382 1.388 4.392 1.00 0.00 C ATOM 224 C LYS A 17 -7.249 0.392 4.198 1.00 0.00 C ATOM 225 O LYS A 17 -6.211 0.754 3.636 1.00 0.00 O ATOM 226 CB LYS A 17 -9.565 1.172 3.434 1.00 0.00 C ATOM 227 CG LYS A 17 -9.125 0.674 2.052 1.00 0.00 C ATOM 228 CD LYS A 17 -10.193 0.736 0.961 1.00 0.00 C ATOM 229 CE LYS A 17 -11.406 -0.175 1.188 1.00 0.00 C ATOM 230 NZ LYS A 17 -12.430 0.454 2.049 1.00 0.00 N ATOM 0 H LYS A 17 -7.501 2.927 3.301 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.796 1.241 5.389 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -10.255 0.451 3.872 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -10.111 2.108 3.321 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.266 1.262 1.729 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.787 -0.358 2.147 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.542 1.765 0.873 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.733 0.473 0.008 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.851 -0.430 0.226 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.076 -1.108 1.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.369 0.084 1.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.227 0.236 3.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.415 1.485 1.910 1.00 0.00 H new ATOM 244 N LEU A 18 -7.444 -0.852 4.626 1.00 0.00 N ATOM 245 CA LEU A 18 -6.460 -1.899 4.413 1.00 0.00 C ATOM 246 C LEU A 18 -6.693 -2.422 3.004 1.00 0.00 C ATOM 247 O LEU A 18 -7.687 -3.104 2.771 1.00 0.00 O ATOM 248 CB LEU A 18 -6.553 -3.014 5.473 1.00 0.00 C ATOM 249 CG LEU A 18 -6.670 -2.551 6.938 1.00 0.00 C ATOM 250 CD1 LEU A 18 -6.527 -3.761 7.865 1.00 0.00 C ATOM 251 CD2 LEU A 18 -5.627 -1.493 7.318 1.00 0.00 C ATOM 0 H LEU A 18 -8.280 -1.157 5.124 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.449 -1.506 4.517 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.417 -3.637 5.240 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.670 -3.647 5.383 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.650 -2.088 7.050 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.609 -3.436 8.902 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.315 -4.482 7.647 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.555 -4.228 7.707 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.761 -1.208 8.361 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.626 -1.902 7.180 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.751 -0.616 6.683 1.00 0.00 H new ATOM 263 N ASN A 19 -5.835 -2.039 2.056 1.00 0.00 N ATOM 264 CA ASN A 19 -6.034 -2.371 0.639 1.00 0.00 C ATOM 265 C ASN A 19 -4.752 -2.815 -0.063 1.00 0.00 C ATOM 266 O ASN A 19 -4.792 -3.077 -1.263 1.00 0.00 O ATOM 267 CB ASN A 19 -6.678 -1.192 -0.121 1.00 0.00 C ATOM 268 CG ASN A 19 -7.884 -1.645 -0.940 1.00 0.00 C ATOM 269 OD1 ASN A 19 -8.778 -2.306 -0.428 1.00 0.00 O ATOM 270 ND2 ASN A 19 -8.022 -1.234 -2.187 1.00 0.00 N ATOM 0 H ASN A 19 -4.992 -1.496 2.243 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.713 -3.223 0.624 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.987 -0.425 0.590 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -5.940 -0.736 -0.781 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.865 -1.468 -2.711 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.285 -0.682 -2.627 1.00 0.00 H new ATOM 277 N TRP A 20 -3.620 -2.897 0.647 1.00 0.00 N ATOM 278 CA TRP A 20 -2.312 -3.131 0.045 1.00 0.00 C ATOM 279 C TRP A 20 -1.607 -4.287 0.729 1.00 0.00 C ATOM 280 O TRP A 20 -1.368 -4.258 1.936 1.00 0.00 O ATOM 281 CB TRP A 20 -1.482 -1.852 0.087 1.00 0.00 C ATOM 282 CG TRP A 20 -2.089 -0.753 -0.715 1.00 0.00 C ATOM 283 CD1 TRP A 20 -3.041 0.103 -0.288 1.00 0.00 C ATOM 284 CD2 TRP A 20 -1.833 -0.418 -2.107 1.00 0.00 C ATOM 285 NE1 TRP A 20 -3.394 0.941 -1.328 1.00 0.00 N ATOM 286 CE2 TRP A 20 -2.669 0.674 -2.473 1.00 0.00 C ATOM 287 CE3 TRP A 20 -0.957 -0.927 -3.085 1.00 0.00 C ATOM 288 CZ2 TRP A 20 -2.627 1.245 -3.754 1.00 0.00 C ATOM 289 CZ3 TRP A 20 -0.907 -0.369 -4.376 1.00 0.00 C ATOM 290 CH2 TRP A 20 -1.741 0.715 -4.709 1.00 0.00 C ATOM 0 H TRP A 20 -3.591 -2.801 1.662 1.00 0.00 H new ATOM 0 HA TRP A 20 -2.444 -3.409 -1.001 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -1.374 -1.526 1.122 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.480 -2.060 -0.288 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -3.460 0.129 0.707 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -4.105 1.669 -1.259 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.313 -1.759 -2.840 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -3.266 2.079 -4.003 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -0.228 -0.773 -5.112 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -1.700 1.141 -5.701 1.00 0.00 H new ATOM 301 N LEU A 21 -1.308 -5.312 -0.056 1.00 0.00 N ATOM 302 CA LEU A 21 -0.590 -6.515 0.312 1.00 0.00 C ATOM 303 C LEU A 21 0.899 -6.290 0.060 1.00 0.00 C ATOM 304 O LEU A 21 1.271 -5.465 -0.784 1.00 0.00 O ATOM 305 CB LEU A 21 -1.085 -7.643 -0.604 1.00 0.00 C ATOM 306 CG LEU A 21 -2.589 -7.957 -0.484 1.00 0.00 C ATOM 307 CD1 LEU A 21 -2.960 -8.922 -1.604 1.00 0.00 C ATOM 308 CD2 LEU A 21 -2.926 -8.564 0.879 1.00 0.00 C ATOM 0 H LEU A 21 -1.583 -5.321 -1.038 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.752 -6.766 1.360 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.865 -7.376 -1.638 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.520 -8.548 -0.381 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.161 -7.034 -0.572 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.022 -9.161 -1.542 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.748 -8.459 -2.568 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.376 -9.837 -1.504 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.995 -8.773 0.930 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.368 -9.491 1.013 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.656 -7.861 1.667 1.00 0.00 H new ATOM 320 N TYR A 22 1.757 -7.046 0.748 1.00 0.00 N ATOM 321 CA TYR A 22 3.182 -7.050 0.457 1.00 0.00 C ATOM 322 C TYR A 22 3.797 -8.408 0.825 1.00 0.00 C ATOM 323 O TYR A 22 3.269 -9.124 1.675 1.00 0.00 O ATOM 324 CB TYR A 22 3.851 -5.855 1.168 1.00 0.00 C ATOM 325 CG TYR A 22 4.176 -6.028 2.640 1.00 0.00 C ATOM 326 CD1 TYR A 22 5.240 -6.861 2.989 1.00 0.00 C ATOM 327 CD2 TYR A 22 3.499 -5.325 3.654 1.00 0.00 C ATOM 328 CE1 TYR A 22 5.605 -7.056 4.316 1.00 0.00 C ATOM 329 CE2 TYR A 22 3.879 -5.496 5.005 1.00 0.00 C ATOM 330 CZ TYR A 22 4.920 -6.392 5.345 1.00 0.00 C ATOM 331 OH TYR A 22 5.282 -6.616 6.637 1.00 0.00 O ATOM 0 H TYR A 22 1.483 -7.664 1.512 1.00 0.00 H new ATOM 0 HA TYR A 22 3.355 -6.923 -0.612 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.776 -5.621 0.641 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.197 -4.989 1.064 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.792 -7.366 2.210 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.690 -4.656 3.400 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.420 -7.722 4.556 1.00 0.00 H new ATOM 0 HE2 TYR A 22 3.373 -4.941 5.781 1.00 0.00 H new ATOM 0 HH TYR A 22 6.023 -7.257 6.663 1.00 0.00 H new ATOM 341 N LYS A 23 4.939 -8.754 0.223 1.00 0.00 N ATOM 342 CA LYS A 23 5.776 -9.897 0.592 1.00 0.00 C ATOM 343 C LYS A 23 6.920 -9.404 1.472 1.00 0.00 C ATOM 344 O LYS A 23 7.700 -8.558 1.027 1.00 0.00 O ATOM 345 CB LYS A 23 6.343 -10.576 -0.664 1.00 0.00 C ATOM 346 CG LYS A 23 6.114 -12.088 -0.668 1.00 0.00 C ATOM 347 CD LYS A 23 7.031 -12.685 -1.734 1.00 0.00 C ATOM 348 CE LYS A 23 6.655 -14.119 -2.082 1.00 0.00 C ATOM 349 NZ LYS A 23 7.550 -14.638 -3.133 1.00 0.00 N ATOM 0 H LYS A 23 5.319 -8.226 -0.563 1.00 0.00 H new ATOM 0 HA LYS A 23 5.173 -10.626 1.134 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.880 -10.140 -1.549 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.412 -10.374 -0.731 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.336 -12.513 0.311 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.071 -12.318 -0.886 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.986 -12.071 -2.634 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.062 -12.658 -1.380 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.723 -14.747 -1.193 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.620 -14.159 -2.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.285 -15.617 -3.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.465 -14.047 -3.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.533 -14.616 -2.794 1.00 0.00 H new ATOM 363 N ASP A 24 6.992 -9.852 2.722 1.00 0.00 N ATOM 364 CA ASP A 24 8.212 -9.703 3.537 1.00 0.00 C ATOM 365 C ASP A 24 9.195 -10.812 3.098 1.00 0.00 C ATOM 366 O ASP A 24 8.847 -11.648 2.253 1.00 0.00 O ATOM 367 CB ASP A 24 7.882 -9.754 5.051 1.00 0.00 C ATOM 368 CG ASP A 24 8.240 -8.500 5.873 1.00 0.00 C ATOM 369 OD1 ASP A 24 9.186 -7.756 5.532 1.00 0.00 O ATOM 370 OD2 ASP A 24 7.483 -8.207 6.833 1.00 0.00 O ATOM 0 H ASP A 24 6.224 -10.323 3.200 1.00 0.00 H new ATOM 0 HA ASP A 24 8.674 -8.729 3.377 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.814 -9.942 5.162 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.402 -10.607 5.486 1.00 0.00 H new ATOM 375 N PRO A 25 10.429 -10.858 3.623 1.00 0.00 N ATOM 376 CA PRO A 25 11.469 -11.746 3.119 1.00 0.00 C ATOM 377 C PRO A 25 11.275 -13.213 3.534 1.00 0.00 C ATOM 378 O PRO A 25 11.926 -14.092 2.955 1.00 0.00 O ATOM 379 CB PRO A 25 12.784 -11.150 3.627 1.00 0.00 C ATOM 380 CG PRO A 25 12.392 -10.404 4.898 1.00 0.00 C ATOM 381 CD PRO A 25 10.953 -9.973 4.645 1.00 0.00 C ATOM 0 HA PRO A 25 11.447 -11.797 2.030 1.00 0.00 H new ATOM 0 HB2 PRO A 25 13.520 -11.927 3.833 1.00 0.00 H new ATOM 0 HB3 PRO A 25 13.227 -10.478 2.892 1.00 0.00 H new ATOM 0 HG2 PRO A 25 12.468 -11.045 5.776 1.00 0.00 H new ATOM 0 HG3 PRO A 25 13.041 -9.546 5.073 1.00 0.00 H new ATOM 0 HD2 PRO A 25 10.362 -10.042 5.558 1.00 0.00 H new ATOM 0 HD3 PRO A 25 10.912 -8.934 4.317 1.00 0.00 H new ATOM 389 N GLN A 26 10.360 -13.524 4.459 1.00 0.00 N ATOM 390 CA GLN A 26 9.902 -14.897 4.674 1.00 0.00 C ATOM 391 C GLN A 26 9.162 -15.429 3.443 1.00 0.00 C ATOM 392 O GLN A 26 9.177 -16.633 3.198 1.00 0.00 O ATOM 393 CB GLN A 26 8.963 -14.998 5.880 1.00 0.00 C ATOM 394 CG GLN A 26 9.540 -14.497 7.206 1.00 0.00 C ATOM 395 CD GLN A 26 9.108 -13.057 7.429 1.00 0.00 C ATOM 396 OE1 GLN A 26 9.780 -12.126 7.008 1.00 0.00 O ATOM 397 NE2 GLN A 26 7.943 -12.850 8.023 1.00 0.00 N ATOM 0 H GLN A 26 9.921 -12.837 5.073 1.00 0.00 H new ATOM 0 HA GLN A 26 10.794 -15.495 4.860 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.057 -14.433 5.661 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.668 -16.040 6.003 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.193 -15.124 8.027 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.628 -14.564 7.191 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.398 -13.641 8.367 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.590 -11.900 8.137 1.00 0.00 H new ATOM 406 N GLY A 27 8.544 -14.555 2.645 1.00 0.00 N ATOM 407 CA GLY A 27 7.751 -14.938 1.491 1.00 0.00 C ATOM 408 C GLY A 27 6.261 -15.068 1.808 1.00 0.00 C ATOM 409 O GLY A 27 5.487 -15.356 0.895 1.00 0.00 O ATOM 0 H GLY A 27 8.586 -13.546 2.791 1.00 0.00 H new ATOM 0 HA2 GLY A 27 7.886 -14.198 0.702 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.119 -15.888 1.103 1.00 0.00 H new ATOM 413 N LEU A 28 5.844 -14.844 3.060 1.00 0.00 N ATOM 414 CA LEU A 28 4.445 -14.658 3.435 1.00 0.00 C ATOM 415 C LEU A 28 3.960 -13.369 2.780 1.00 0.00 C ATOM 416 O LEU A 28 4.645 -12.341 2.869 1.00 0.00 O ATOM 417 CB LEU A 28 4.265 -14.493 4.962 1.00 0.00 C ATOM 418 CG LEU A 28 4.300 -15.729 5.870 1.00 0.00 C ATOM 419 CD1 LEU A 28 3.097 -16.624 5.599 1.00 0.00 C ATOM 420 CD2 LEU A 28 5.607 -16.504 5.818 1.00 0.00 C ATOM 0 H LEU A 28 6.484 -14.787 3.852 1.00 0.00 H new ATOM 0 HA LEU A 28 3.887 -15.537 3.114 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.042 -13.812 5.310 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.309 -13.996 5.125 1.00 0.00 H new ATOM 0 HG LEU A 28 4.240 -15.358 6.893 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.138 -17.496 6.252 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.179 -16.069 5.792 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.112 -16.949 4.559 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.548 -17.362 6.488 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.784 -16.851 4.800 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.427 -15.856 6.129 1.00 0.00 H new ATOM 432 N VAL A 29 2.767 -13.409 2.191 1.00 0.00 N ATOM 433 CA VAL A 29 2.018 -12.238 1.769 1.00 0.00 C ATOM 434 C VAL A 29 1.325 -11.702 3.014 1.00 0.00 C ATOM 435 O VAL A 29 0.257 -12.180 3.419 1.00 0.00 O ATOM 436 CB VAL A 29 1.051 -12.587 0.625 1.00 0.00 C ATOM 437 CG1 VAL A 29 0.184 -11.386 0.219 1.00 0.00 C ATOM 438 CG2 VAL A 29 1.886 -13.033 -0.583 1.00 0.00 C ATOM 0 H VAL A 29 2.285 -14.285 1.990 1.00 0.00 H new ATOM 0 HA VAL A 29 2.664 -11.464 1.355 1.00 0.00 H new ATOM 0 HB VAL A 29 0.381 -13.378 0.964 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.484 -11.677 -0.592 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.406 -11.057 1.075 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.826 -10.570 -0.115 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.223 -13.287 -1.410 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.550 -12.223 -0.886 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.479 -13.906 -0.313 1.00 0.00 H new ATOM 448 N GLN A 30 1.972 -10.746 3.664 1.00 0.00 N ATOM 449 CA GLN A 30 1.400 -10.089 4.821 1.00 0.00 C ATOM 450 C GLN A 30 0.331 -9.101 4.357 1.00 0.00 C ATOM 451 O GLN A 30 0.261 -8.723 3.180 1.00 0.00 O ATOM 452 CB GLN A 30 2.497 -9.417 5.669 1.00 0.00 C ATOM 453 CG GLN A 30 3.723 -10.299 6.007 1.00 0.00 C ATOM 454 CD GLN A 30 3.428 -11.607 6.765 1.00 0.00 C ATOM 455 OE1 GLN A 30 2.330 -12.154 6.736 1.00 0.00 O ATOM 456 NE2 GLN A 30 4.407 -12.198 7.431 1.00 0.00 N ATOM 0 H GLN A 30 2.899 -10.409 3.405 1.00 0.00 H new ATOM 0 HA GLN A 30 0.923 -10.826 5.468 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.846 -8.530 5.140 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.050 -9.076 6.603 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.233 -10.549 5.077 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.418 -9.707 6.602 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.330 -11.766 7.472 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.239 -13.086 7.904 1.00 0.00 H new ATOM 465 N GLY A 31 -0.491 -8.664 5.305 1.00 0.00 N ATOM 466 CA GLY A 31 -1.489 -7.641 5.077 1.00 0.00 C ATOM 467 C GLY A 31 -2.838 -8.231 4.691 1.00 0.00 C ATOM 468 O GLY A 31 -3.032 -9.446 4.793 1.00 0.00 O ATOM 0 H GLY A 31 -0.478 -9.018 6.262 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.602 -7.039 5.978 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.147 -6.972 4.287 1.00 0.00 H new ATOM 472 N PRO A 32 -3.771 -7.390 4.222 1.00 0.00 N ATOM 473 CA PRO A 32 -3.493 -6.066 3.679 1.00 0.00 C ATOM 474 C PRO A 32 -3.277 -4.995 4.749 1.00 0.00 C ATOM 475 O PRO A 32 -3.568 -5.200 5.926 1.00 0.00 O ATOM 476 CB PRO A 32 -4.700 -5.769 2.799 1.00 0.00 C ATOM 477 CG PRO A 32 -5.847 -6.465 3.531 1.00 0.00 C ATOM 478 CD PRO A 32 -5.169 -7.740 4.030 1.00 0.00 C ATOM 0 HA PRO A 32 -2.553 -6.052 3.127 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -4.875 -4.697 2.704 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.569 -6.161 1.791 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.236 -5.861 4.351 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.685 -6.680 2.868 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -5.618 -8.084 4.962 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.275 -8.549 3.307 1.00 0.00 H new ATOM 486 N PHE A 33 -2.770 -3.841 4.322 1.00 0.00 N ATOM 487 CA PHE A 33 -2.413 -2.703 5.155 1.00 0.00 C ATOM 488 C PHE A 33 -2.900 -1.413 4.503 1.00 0.00 C ATOM 489 O PHE A 33 -3.192 -1.383 3.300 1.00 0.00 O ATOM 490 CB PHE A 33 -0.890 -2.653 5.314 1.00 0.00 C ATOM 491 CG PHE A 33 -0.303 -3.853 6.020 1.00 0.00 C ATOM 492 CD1 PHE A 33 -0.468 -3.984 7.411 1.00 0.00 C ATOM 493 CD2 PHE A 33 0.391 -4.845 5.301 1.00 0.00 C ATOM 494 CE1 PHE A 33 0.048 -5.111 8.076 1.00 0.00 C ATOM 495 CE2 PHE A 33 0.936 -5.943 5.979 1.00 0.00 C ATOM 496 CZ PHE A 33 0.765 -6.084 7.362 1.00 0.00 C ATOM 0 H PHE A 33 -2.589 -3.669 3.333 1.00 0.00 H new ATOM 0 HA PHE A 33 -2.882 -2.808 6.133 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.435 -2.567 4.327 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.623 -1.753 5.867 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.990 -3.220 7.968 1.00 0.00 H new ATOM 0 HD2 PHE A 33 0.503 -4.760 4.230 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -0.108 -5.228 9.138 1.00 0.00 H new ATOM 0 HE2 PHE A 33 1.493 -6.688 5.430 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.183 -6.937 7.876 1.00 0.00 H new ATOM 506 N SER A 34 -2.983 -0.344 5.293 1.00 0.00 N ATOM 507 CA SER A 34 -3.193 1.010 4.814 1.00 0.00 C ATOM 508 C SER A 34 -1.871 1.589 4.318 1.00 0.00 C ATOM 509 O SER A 34 -0.821 1.341 4.916 1.00 0.00 O ATOM 510 CB SER A 34 -3.827 1.884 5.914 1.00 0.00 C ATOM 511 OG SER A 34 -3.803 1.308 7.211 1.00 0.00 O ATOM 0 H SER A 34 -2.903 -0.403 6.308 1.00 0.00 H new ATOM 0 HA SER A 34 -3.891 0.994 3.977 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.306 2.841 5.946 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.862 2.094 5.642 1.00 0.00 H new ATOM 0 HG SER A 34 -4.221 1.923 7.850 1.00 0.00 H new ATOM 517 N LEU A 35 -1.907 2.413 3.264 1.00 0.00 N ATOM 518 CA LEU A 35 -0.687 3.054 2.775 1.00 0.00 C ATOM 519 C LEU A 35 -0.096 3.991 3.810 1.00 0.00 C ATOM 520 O LEU A 35 1.112 4.183 3.804 1.00 0.00 O ATOM 521 CB LEU A 35 -0.886 3.869 1.495 1.00 0.00 C ATOM 522 CG LEU A 35 -1.204 3.035 0.257 1.00 0.00 C ATOM 523 CD1 LEU A 35 -1.597 3.960 -0.899 1.00 0.00 C ATOM 524 CD2 LEU A 35 -0.004 2.155 -0.116 1.00 0.00 C ATOM 0 H LEU A 35 -2.752 2.647 2.743 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.016 2.222 2.564 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.695 4.582 1.655 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.017 4.449 1.305 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.044 2.375 0.471 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.824 3.363 -1.782 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.476 4.540 -0.618 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -0.771 4.636 -1.121 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.246 1.566 -1.001 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.859 2.787 -0.325 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.228 1.486 0.713 1.00 0.00 H new ATOM 536 N THR A 36 -0.898 4.598 4.683 1.00 0.00 N ATOM 537 CA THR A 36 -0.347 5.449 5.729 1.00 0.00 C ATOM 538 C THR A 36 0.498 4.604 6.694 1.00 0.00 C ATOM 539 O THR A 36 1.576 5.043 7.091 1.00 0.00 O ATOM 540 CB THR A 36 -1.484 6.238 6.399 1.00 0.00 C ATOM 541 OG1 THR A 36 -2.355 6.750 5.394 1.00 0.00 O ATOM 542 CG2 THR A 36 -0.935 7.444 7.159 1.00 0.00 C ATOM 0 H THR A 36 -1.915 4.517 4.686 1.00 0.00 H new ATOM 0 HA THR A 36 0.333 6.193 5.315 1.00 0.00 H new ATOM 0 HB THR A 36 -2.001 5.564 7.082 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.204 7.018 5.803 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.758 7.986 7.624 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.243 7.104 7.929 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.412 8.103 6.466 1.00 0.00 H new ATOM 550 N GLN A 37 0.085 3.363 6.983 1.00 0.00 N ATOM 551 CA GLN A 37 0.890 2.438 7.770 1.00 0.00 C ATOM 552 C GLN A 37 2.157 2.048 7.010 1.00 0.00 C ATOM 553 O GLN A 37 3.259 2.145 7.543 1.00 0.00 O ATOM 554 CB GLN A 37 0.068 1.206 8.194 1.00 0.00 C ATOM 555 CG GLN A 37 -0.992 1.667 9.196 1.00 0.00 C ATOM 556 CD GLN A 37 -1.568 0.531 10.022 1.00 0.00 C ATOM 557 OE1 GLN A 37 -1.062 0.206 11.087 1.00 0.00 O ATOM 558 NE2 GLN A 37 -2.696 -0.017 9.608 1.00 0.00 N ATOM 0 H GLN A 37 -0.810 2.980 6.678 1.00 0.00 H new ATOM 0 HA GLN A 37 1.199 2.943 8.686 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -0.403 0.745 7.326 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.715 0.452 8.643 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.553 2.408 9.865 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -1.800 2.163 8.658 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -3.104 0.266 8.717 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -3.160 -0.723 10.179 1.00 0.00 H new ATOM 567 N LEU A 38 2.023 1.656 5.742 1.00 0.00 N ATOM 568 CA LEU A 38 3.162 1.232 4.932 1.00 0.00 C ATOM 569 C LEU A 38 4.176 2.372 4.753 1.00 0.00 C ATOM 570 O LEU A 38 5.382 2.131 4.802 1.00 0.00 O ATOM 571 CB LEU A 38 2.679 0.677 3.581 1.00 0.00 C ATOM 572 CG LEU A 38 1.841 -0.615 3.708 1.00 0.00 C ATOM 573 CD1 LEU A 38 1.147 -0.925 2.380 1.00 0.00 C ATOM 574 CD2 LEU A 38 2.661 -1.834 4.145 1.00 0.00 C ATOM 0 H LEU A 38 1.129 1.624 5.252 1.00 0.00 H new ATOM 0 HA LEU A 38 3.680 0.430 5.458 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.084 1.438 3.077 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.544 0.478 2.949 1.00 0.00 H new ATOM 0 HG LEU A 38 1.107 -0.425 4.491 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.559 -1.837 2.481 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.490 -0.098 2.111 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.897 -1.061 1.601 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.009 -2.705 4.214 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.447 -2.025 3.414 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.111 -1.640 5.119 1.00 0.00 H new ATOM 586 N LYS A 39 3.715 3.616 4.595 1.00 0.00 N ATOM 587 CA LYS A 39 4.549 4.813 4.605 1.00 0.00 C ATOM 588 C LYS A 39 5.233 4.962 5.959 1.00 0.00 C ATOM 589 O LYS A 39 6.437 5.216 5.972 1.00 0.00 O ATOM 590 CB LYS A 39 3.705 6.055 4.253 1.00 0.00 C ATOM 591 CG LYS A 39 4.425 7.389 4.512 1.00 0.00 C ATOM 592 CD LYS A 39 5.669 7.680 3.658 1.00 0.00 C ATOM 593 CE LYS A 39 6.738 8.473 4.425 1.00 0.00 C ATOM 594 NZ LYS A 39 7.721 7.602 5.100 1.00 0.00 N ATOM 0 H LYS A 39 2.726 3.820 4.453 1.00 0.00 H new ATOM 0 HA LYS A 39 5.327 4.717 3.847 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.422 6.004 3.202 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.783 6.032 4.833 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.710 8.197 4.358 1.00 0.00 H new ATOM 0 HG3 LYS A 39 4.718 7.419 5.561 1.00 0.00 H new ATOM 0 HD2 LYS A 39 6.097 6.739 3.313 1.00 0.00 H new ATOM 0 HD3 LYS A 39 5.373 8.240 2.770 1.00 0.00 H new ATOM 0 HE2 LYS A 39 7.260 9.134 3.733 1.00 0.00 H new ATOM 0 HE3 LYS A 39 6.252 9.107 5.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.197 8.136 5.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 7.233 6.781 5.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 8.427 7.275 4.410 1.00 0.00 H new ATOM 608 N ALA A 40 4.506 4.852 7.072 1.00 0.00 N ATOM 609 CA ALA A 40 5.077 5.022 8.403 1.00 0.00 C ATOM 610 C ALA A 40 6.185 3.999 8.660 1.00 0.00 C ATOM 611 O ALA A 40 7.198 4.337 9.267 1.00 0.00 O ATOM 612 CB ALA A 40 3.983 4.909 9.466 1.00 0.00 C ATOM 0 H ALA A 40 3.508 4.643 7.073 1.00 0.00 H new ATOM 0 HA ALA A 40 5.520 6.016 8.461 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.422 5.038 10.455 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.232 5.681 9.299 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.514 3.927 9.402 1.00 0.00 H new ATOM 618 N TRP A 41 6.036 2.769 8.175 1.00 0.00 N ATOM 619 CA TRP A 41 7.025 1.714 8.280 1.00 0.00 C ATOM 620 C TRP A 41 8.180 1.912 7.303 1.00 0.00 C ATOM 621 O TRP A 41 9.310 1.543 7.612 1.00 0.00 O ATOM 622 CB TRP A 41 6.280 0.401 8.044 1.00 0.00 C ATOM 623 CG TRP A 41 5.252 0.059 9.081 1.00 0.00 C ATOM 624 CD1 TRP A 41 5.140 0.606 10.314 1.00 0.00 C ATOM 625 CD2 TRP A 41 4.169 -0.910 8.989 1.00 0.00 C ATOM 626 NE1 TRP A 41 4.065 0.059 10.978 1.00 0.00 N ATOM 627 CE2 TRP A 41 3.416 -0.870 10.200 1.00 0.00 C ATOM 628 CE3 TRP A 41 3.757 -1.826 8.001 1.00 0.00 C ATOM 629 CZ2 TRP A 41 2.296 -1.680 10.415 1.00 0.00 C ATOM 630 CZ3 TRP A 41 2.638 -2.656 8.209 1.00 0.00 C ATOM 631 CH2 TRP A 41 1.910 -2.580 9.412 1.00 0.00 C ATOM 0 H TRP A 41 5.193 2.475 7.682 1.00 0.00 H new ATOM 0 HA TRP A 41 7.493 1.716 9.264 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.791 0.448 7.071 1.00 0.00 H new ATOM 0 HB3 TRP A 41 7.008 -0.409 7.995 1.00 0.00 H new ATOM 0 HD1 TRP A 41 5.798 1.361 10.718 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.786 0.311 11.926 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.306 -1.893 7.073 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 1.738 -1.613 11.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 2.337 -3.354 7.442 1.00 0.00 H new ATOM 0 HH2 TRP A 41 1.051 -3.217 9.562 1.00 0.00 H new ATOM 642 N SER A 42 7.947 2.556 6.158 1.00 0.00 N ATOM 643 CA SER A 42 9.020 3.064 5.316 1.00 0.00 C ATOM 644 C SER A 42 9.784 4.174 6.058 1.00 0.00 C ATOM 645 O SER A 42 10.986 4.316 5.861 1.00 0.00 O ATOM 646 CB SER A 42 8.428 3.548 3.984 1.00 0.00 C ATOM 647 OG SER A 42 9.399 3.561 2.959 1.00 0.00 O ATOM 0 H SER A 42 7.012 2.737 5.794 1.00 0.00 H new ATOM 0 HA SER A 42 9.738 2.275 5.094 1.00 0.00 H new ATOM 0 HB2 SER A 42 7.601 2.899 3.695 1.00 0.00 H new ATOM 0 HB3 SER A 42 8.017 4.550 4.110 1.00 0.00 H new ATOM 0 HG SER A 42 8.990 3.872 2.125 1.00 0.00 H new ATOM 653 N ASP A 43 9.111 4.930 6.933 1.00 0.00 N ATOM 654 CA ASP A 43 9.701 6.004 7.739 1.00 0.00 C ATOM 655 C ASP A 43 10.458 5.476 8.957 1.00 0.00 C ATOM 656 O ASP A 43 11.197 6.230 9.584 1.00 0.00 O ATOM 657 CB ASP A 43 8.601 6.963 8.228 1.00 0.00 C ATOM 658 CG ASP A 43 9.036 8.420 8.139 1.00 0.00 C ATOM 659 OD1 ASP A 43 9.301 8.874 7.001 1.00 0.00 O ATOM 660 OD2 ASP A 43 8.966 9.145 9.156 1.00 0.00 O ATOM 0 H ASP A 43 8.113 4.808 7.104 1.00 0.00 H new ATOM 0 HA ASP A 43 10.410 6.523 7.094 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.700 6.816 7.632 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.343 6.724 9.260 1.00 0.00 H new ATOM 665 N ALA A 44 10.273 4.196 9.297 1.00 0.00 N ATOM 666 CA ALA A 44 10.925 3.493 10.397 1.00 0.00 C ATOM 667 C ALA A 44 11.968 2.491 9.890 1.00 0.00 C ATOM 668 O ALA A 44 12.632 1.843 10.701 1.00 0.00 O ATOM 669 CB ALA A 44 9.860 2.758 11.214 1.00 0.00 C ATOM 0 H ALA A 44 9.630 3.595 8.782 1.00 0.00 H new ATOM 0 HA ALA A 44 11.444 4.225 11.015 1.00 0.00 H new ATOM 0 HB1 ALA A 44 10.336 2.229 12.039 1.00 0.00 H new ATOM 0 HB2 ALA A 44 9.144 3.478 11.610 1.00 0.00 H new ATOM 0 HB3 ALA A 44 9.341 2.043 10.576 1.00 0.00 H new ATOM 675 N GLU A 45 12.109 2.363 8.569 1.00 0.00 N ATOM 676 CA GLU A 45 12.892 1.356 7.869 1.00 0.00 C ATOM 677 C GLU A 45 12.550 -0.064 8.333 1.00 0.00 C ATOM 678 O GLU A 45 13.368 -0.771 8.926 1.00 0.00 O ATOM 679 CB GLU A 45 14.388 1.680 7.933 1.00 0.00 C ATOM 680 CG GLU A 45 14.714 3.019 7.278 1.00 0.00 C ATOM 681 CD GLU A 45 16.220 3.141 7.116 1.00 0.00 C ATOM 682 OE1 GLU A 45 16.887 3.624 8.063 1.00 0.00 O ATOM 683 OE2 GLU A 45 16.732 2.723 6.054 1.00 0.00 O ATOM 0 H GLU A 45 11.648 3.004 7.923 1.00 0.00 H new ATOM 0 HA GLU A 45 12.617 1.385 6.815 1.00 0.00 H new ATOM 0 HB2 GLU A 45 14.710 1.698 8.974 1.00 0.00 H new ATOM 0 HB3 GLU A 45 14.951 0.888 7.439 1.00 0.00 H new ATOM 0 HG2 GLU A 45 14.224 3.091 6.307 1.00 0.00 H new ATOM 0 HG3 GLU A 45 14.334 3.838 7.888 1.00 0.00 H new ATOM 690 N TYR A 46 11.337 -0.496 7.995 1.00 0.00 N ATOM 691 CA TYR A 46 10.914 -1.895 7.992 1.00 0.00 C ATOM 692 C TYR A 46 10.819 -2.442 6.552 1.00 0.00 C ATOM 693 O TYR A 46 10.258 -3.521 6.334 1.00 0.00 O ATOM 694 CB TYR A 46 9.569 -2.009 8.728 1.00 0.00 C ATOM 695 CG TYR A 46 9.597 -1.705 10.217 1.00 0.00 C ATOM 696 CD1 TYR A 46 10.498 -2.372 11.070 1.00 0.00 C ATOM 697 CD2 TYR A 46 8.666 -0.808 10.770 1.00 0.00 C ATOM 698 CE1 TYR A 46 10.488 -2.116 12.452 1.00 0.00 C ATOM 699 CE2 TYR A 46 8.651 -0.543 12.149 1.00 0.00 C ATOM 700 CZ TYR A 46 9.569 -1.195 12.999 1.00 0.00 C ATOM 701 OH TYR A 46 9.558 -0.959 14.337 1.00 0.00 O ATOM 0 H TYR A 46 10.595 0.141 7.705 1.00 0.00 H new ATOM 0 HA TYR A 46 11.656 -2.501 8.511 1.00 0.00 H new ATOM 0 HB2 TYR A 46 8.859 -1.333 8.252 1.00 0.00 H new ATOM 0 HB3 TYR A 46 9.187 -3.021 8.591 1.00 0.00 H new ATOM 0 HD1 TYR A 46 11.200 -3.083 10.660 1.00 0.00 H new ATOM 0 HD2 TYR A 46 7.953 -0.316 10.125 1.00 0.00 H new ATOM 0 HE1 TYR A 46 11.187 -2.626 13.098 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.939 0.158 12.558 1.00 0.00 H new ATOM 0 HH TYR A 46 8.866 -0.298 14.547 1.00 0.00 H new ATOM 711 N PHE A 47 11.328 -1.711 5.549 1.00 0.00 N ATOM 712 CA PHE A 47 11.182 -2.004 4.134 1.00 0.00 C ATOM 713 C PHE A 47 12.475 -1.643 3.405 1.00 0.00 C ATOM 714 O PHE A 47 13.266 -0.820 3.861 1.00 0.00 O ATOM 715 CB PHE A 47 9.984 -1.228 3.555 1.00 0.00 C ATOM 716 CG PHE A 47 8.620 -1.708 4.022 1.00 0.00 C ATOM 717 CD1 PHE A 47 8.299 -3.077 3.969 1.00 0.00 C ATOM 718 CD2 PHE A 47 7.652 -0.796 4.487 1.00 0.00 C ATOM 719 CE1 PHE A 47 7.038 -3.533 4.378 1.00 0.00 C ATOM 720 CE2 PHE A 47 6.386 -1.254 4.885 1.00 0.00 C ATOM 721 CZ PHE A 47 6.077 -2.622 4.834 1.00 0.00 C ATOM 0 H PHE A 47 11.874 -0.866 5.720 1.00 0.00 H new ATOM 0 HA PHE A 47 10.991 -3.068 3.997 1.00 0.00 H new ATOM 0 HB2 PHE A 47 10.091 -0.176 3.818 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.021 -1.291 2.467 1.00 0.00 H new ATOM 0 HD1 PHE A 47 9.032 -3.784 3.609 1.00 0.00 H new ATOM 0 HD2 PHE A 47 7.884 0.258 4.537 1.00 0.00 H new ATOM 0 HE1 PHE A 47 6.807 -4.587 4.341 1.00 0.00 H new ATOM 0 HE2 PHE A 47 5.645 -0.549 5.233 1.00 0.00 H new ATOM 0 HZ PHE A 47 5.103 -2.970 5.145 1.00 0.00 H new ATOM 731 N THR A 48 12.681 -2.300 2.266 1.00 0.00 N ATOM 732 CA THR A 48 13.974 -2.376 1.600 1.00 0.00 C ATOM 733 C THR A 48 14.258 -1.129 0.755 1.00 0.00 C ATOM 734 O THR A 48 13.345 -0.358 0.442 1.00 0.00 O ATOM 735 CB THR A 48 13.986 -3.641 0.720 1.00 0.00 C ATOM 736 OG1 THR A 48 13.109 -3.460 -0.375 1.00 0.00 O ATOM 737 CG2 THR A 48 13.567 -4.919 1.461 1.00 0.00 C ATOM 0 H THR A 48 11.941 -2.801 1.774 1.00 0.00 H new ATOM 0 HA THR A 48 14.761 -2.427 2.353 1.00 0.00 H new ATOM 0 HB THR A 48 15.019 -3.775 0.399 1.00 0.00 H new ATOM 0 HG1 THR A 48 13.117 -4.263 -0.937 1.00 0.00 H new ATOM 0 HG21 THR A 48 13.601 -5.765 0.775 1.00 0.00 H new ATOM 0 HG22 THR A 48 14.249 -5.098 2.292 1.00 0.00 H new ATOM 0 HG23 THR A 48 12.553 -4.802 1.843 1.00 0.00 H new ATOM 745 N LYS A 49 15.486 -1.024 0.235 1.00 0.00 N ATOM 746 CA LYS A 49 15.866 -0.018 -0.757 1.00 0.00 C ATOM 747 C LYS A 49 15.055 -0.048 -2.062 1.00 0.00 C ATOM 748 O LYS A 49 15.115 0.910 -2.826 1.00 0.00 O ATOM 749 CB LYS A 49 17.368 -0.090 -1.071 1.00 0.00 C ATOM 750 CG LYS A 49 17.836 -1.420 -1.691 1.00 0.00 C ATOM 751 CD LYS A 49 18.585 -2.290 -0.685 1.00 0.00 C ATOM 752 CE LYS A 49 19.255 -3.474 -1.393 1.00 0.00 C ATOM 753 NZ LYS A 49 18.385 -4.651 -1.567 1.00 0.00 N ATOM 0 H LYS A 49 16.252 -1.645 0.496 1.00 0.00 H new ATOM 0 HA LYS A 49 15.626 0.934 -0.283 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.621 0.722 -1.753 1.00 0.00 H new ATOM 0 HB3 LYS A 49 17.926 0.082 -0.150 1.00 0.00 H new ATOM 0 HG2 LYS A 49 16.972 -1.966 -2.070 1.00 0.00 H new ATOM 0 HG3 LYS A 49 18.483 -1.214 -2.544 1.00 0.00 H new ATOM 0 HD2 LYS A 49 19.338 -1.694 -0.169 1.00 0.00 H new ATOM 0 HD3 LYS A 49 17.894 -2.656 0.074 1.00 0.00 H new ATOM 0 HE2 LYS A 49 19.603 -3.146 -2.373 1.00 0.00 H new ATOM 0 HE3 LYS A 49 20.137 -3.770 -0.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 18.913 -5.404 -2.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 18.072 -4.992 -0.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 17.555 -4.388 -2.136 1.00 0.00 H new ATOM 767 N GLN A 50 14.349 -1.137 -2.372 1.00 0.00 N ATOM 768 CA GLN A 50 13.680 -1.331 -3.656 1.00 0.00 C ATOM 769 C GLN A 50 12.342 -2.036 -3.409 1.00 0.00 C ATOM 770 O GLN A 50 12.049 -3.074 -4.009 1.00 0.00 O ATOM 771 CB GLN A 50 14.566 -2.181 -4.576 1.00 0.00 C ATOM 772 CG GLN A 50 15.922 -1.619 -5.006 1.00 0.00 C ATOM 773 CD GLN A 50 16.602 -2.663 -5.886 1.00 0.00 C ATOM 774 OE1 GLN A 50 17.456 -3.422 -5.435 1.00 0.00 O ATOM 775 NE2 GLN A 50 16.166 -2.771 -7.132 1.00 0.00 N ATOM 0 H GLN A 50 14.225 -1.918 -1.728 1.00 0.00 H new ATOM 0 HA GLN A 50 13.503 -0.369 -4.137 1.00 0.00 H new ATOM 0 HB2 GLN A 50 14.745 -3.133 -4.077 1.00 0.00 H new ATOM 0 HB3 GLN A 50 13.995 -2.397 -5.479 1.00 0.00 H new ATOM 0 HG2 GLN A 50 15.792 -0.685 -5.552 1.00 0.00 H new ATOM 0 HG3 GLN A 50 16.537 -1.396 -4.134 1.00 0.00 H new ATOM 0 HE21 GLN A 50 15.456 -2.127 -7.481 1.00 0.00 H new ATOM 0 HE22 GLN A 50 16.540 -3.498 -7.742 1.00 0.00 H new ATOM 784 N PHE A 51 11.554 -1.545 -2.455 1.00 0.00 N ATOM 785 CA PHE A 51 10.395 -2.288 -1.989 1.00 0.00 C ATOM 786 C PHE A 51 9.191 -2.069 -2.906 1.00 0.00 C ATOM 787 O PHE A 51 8.991 -0.964 -3.423 1.00 0.00 O ATOM 788 CB PHE A 51 10.076 -1.887 -0.551 1.00 0.00 C ATOM 789 CG PHE A 51 9.224 -2.928 0.131 1.00 0.00 C ATOM 790 CD1 PHE A 51 9.800 -4.135 0.575 1.00 0.00 C ATOM 791 CD2 PHE A 51 7.845 -2.716 0.276 1.00 0.00 C ATOM 792 CE1 PHE A 51 9.006 -5.103 1.205 1.00 0.00 C ATOM 793 CE2 PHE A 51 7.053 -3.677 0.911 1.00 0.00 C ATOM 794 CZ PHE A 51 7.637 -4.861 1.382 1.00 0.00 C ATOM 0 H PHE A 51 11.698 -0.645 -1.996 1.00 0.00 H new ATOM 0 HA PHE A 51 10.626 -3.353 -2.014 1.00 0.00 H new ATOM 0 HB2 PHE A 51 11.003 -1.751 0.005 1.00 0.00 H new ATOM 0 HB3 PHE A 51 9.557 -0.928 -0.545 1.00 0.00 H new ATOM 0 HD1 PHE A 51 10.855 -4.314 0.430 1.00 0.00 H new ATOM 0 HD2 PHE A 51 7.395 -1.810 -0.103 1.00 0.00 H new ATOM 0 HE1 PHE A 51 9.445 -6.027 1.551 1.00 0.00 H new ATOM 0 HE2 PHE A 51 5.994 -3.508 1.038 1.00 0.00 H new ATOM 0 HZ PHE A 51 7.026 -5.594 1.887 1.00 0.00 H new ATOM 804 N ARG A 52 8.351 -3.096 -3.071 1.00 0.00 N ATOM 805 CA ARG A 52 7.106 -3.009 -3.822 1.00 0.00 C ATOM 806 C ARG A 52 5.914 -3.501 -3.012 1.00 0.00 C ATOM 807 O ARG A 52 6.084 -4.306 -2.094 1.00 0.00 O ATOM 808 CB ARG A 52 7.227 -3.813 -5.123 1.00 0.00 C ATOM 809 CG ARG A 52 8.196 -3.199 -6.137 1.00 0.00 C ATOM 810 CD ARG A 52 9.593 -3.821 -6.119 1.00 0.00 C ATOM 811 NE ARG A 52 10.316 -3.578 -7.380 1.00 0.00 N ATOM 812 CZ ARG A 52 11.617 -3.804 -7.607 1.00 0.00 C ATOM 813 NH1 ARG A 52 12.436 -4.103 -6.602 1.00 0.00 N ATOM 814 NH2 ARG A 52 12.089 -3.730 -8.845 1.00 0.00 N ATOM 0 H ARG A 52 8.524 -4.022 -2.679 1.00 0.00 H new ATOM 0 HA ARG A 52 6.931 -1.958 -4.053 1.00 0.00 H new ATOM 0 HB2 ARG A 52 7.556 -4.825 -4.885 1.00 0.00 H new ATOM 0 HB3 ARG A 52 6.241 -3.898 -5.581 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.775 -3.306 -7.137 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.283 -2.130 -5.940 1.00 0.00 H new ATOM 0 HD2 ARG A 52 10.164 -3.408 -5.287 1.00 0.00 H new ATOM 0 HD3 ARG A 52 9.511 -4.894 -5.948 1.00 0.00 H new ATOM 0 HE ARG A 52 9.773 -3.201 -8.156 1.00 0.00 H new ATOM 0 HH11 ARG A 52 12.075 -4.162 -5.650 1.00 0.00 H new ATOM 0 HH12 ARG A 52 13.425 -4.274 -6.784 1.00 0.00 H new ATOM 0 HH21 ARG A 52 11.462 -3.502 -9.617 1.00 0.00 H new ATOM 0 HH22 ARG A 52 13.078 -3.901 -9.025 1.00 0.00 H new ATOM 828 N VAL A 53 4.715 -3.075 -3.405 1.00 0.00 N ATOM 829 CA VAL A 53 3.429 -3.451 -2.820 1.00 0.00 C ATOM 830 C VAL A 53 2.428 -3.657 -3.956 1.00 0.00 C ATOM 831 O VAL A 53 2.637 -3.115 -5.045 1.00 0.00 O ATOM 832 CB VAL A 53 2.949 -2.358 -1.838 1.00 0.00 C ATOM 833 CG1 VAL A 53 3.868 -2.299 -0.614 1.00 0.00 C ATOM 834 CG2 VAL A 53 2.872 -0.945 -2.452 1.00 0.00 C ATOM 0 H VAL A 53 4.609 -2.423 -4.182 1.00 0.00 H new ATOM 0 HA VAL A 53 3.525 -4.377 -2.253 1.00 0.00 H new ATOM 0 HB VAL A 53 1.936 -2.649 -1.562 1.00 0.00 H new ATOM 0 HG11 VAL A 53 3.517 -1.525 0.068 1.00 0.00 H new ATOM 0 HG12 VAL A 53 3.858 -3.263 -0.105 1.00 0.00 H new ATOM 0 HG13 VAL A 53 4.884 -2.068 -0.933 1.00 0.00 H new ATOM 0 HG21 VAL A 53 2.527 -0.239 -1.697 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.860 -0.647 -2.804 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.175 -0.950 -3.290 1.00 0.00 H new ATOM 844 N TRP A 54 1.348 -4.402 -3.719 1.00 0.00 N ATOM 845 CA TRP A 54 0.266 -4.578 -4.686 1.00 0.00 C ATOM 846 C TRP A 54 -1.076 -4.488 -3.973 1.00 0.00 C ATOM 847 O TRP A 54 -1.137 -4.641 -2.753 1.00 0.00 O ATOM 848 CB TRP A 54 0.423 -5.900 -5.456 1.00 0.00 C ATOM 849 CG TRP A 54 0.399 -7.184 -4.683 1.00 0.00 C ATOM 850 CD1 TRP A 54 -0.641 -8.045 -4.628 1.00 0.00 C ATOM 851 CD2 TRP A 54 1.470 -7.811 -3.918 1.00 0.00 C ATOM 852 NE1 TRP A 54 -0.298 -9.148 -3.879 1.00 0.00 N ATOM 853 CE2 TRP A 54 0.993 -9.056 -3.414 1.00 0.00 C ATOM 854 CE3 TRP A 54 2.801 -7.463 -3.603 1.00 0.00 C ATOM 855 CZ2 TRP A 54 1.791 -9.897 -2.629 1.00 0.00 C ATOM 856 CZ3 TRP A 54 3.612 -8.309 -2.827 1.00 0.00 C ATOM 857 CH2 TRP A 54 3.106 -9.525 -2.340 1.00 0.00 C ATOM 0 H TRP A 54 1.199 -4.904 -2.844 1.00 0.00 H new ATOM 0 HA TRP A 54 0.312 -3.779 -5.426 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -0.371 -5.946 -6.201 1.00 0.00 H new ATOM 0 HB3 TRP A 54 1.367 -5.857 -5.999 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -1.599 -7.891 -5.101 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -0.922 -9.933 -3.693 1.00 0.00 H new ATOM 0 HE3 TRP A 54 3.204 -6.529 -3.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 1.393 -10.826 -2.250 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.629 -8.022 -2.604 1.00 0.00 H new ATOM 0 HH2 TRP A 54 3.732 -10.171 -1.743 1.00 0.00 H new ATOM 868 N MET A 55 -2.150 -4.223 -4.713 1.00 0.00 N ATOM 869 CA MET A 55 -3.480 -4.147 -4.128 1.00 0.00 C ATOM 870 C MET A 55 -3.976 -5.528 -3.723 1.00 0.00 C ATOM 871 O MET A 55 -3.543 -6.554 -4.254 1.00 0.00 O ATOM 872 CB MET A 55 -4.469 -3.491 -5.102 1.00 0.00 C ATOM 873 CG MET A 55 -4.290 -1.983 -5.204 1.00 0.00 C ATOM 874 SD MET A 55 -5.492 -1.252 -6.346 1.00 0.00 S ATOM 875 CE MET A 55 -4.647 0.317 -6.622 1.00 0.00 C ATOM 0 H MET A 55 -2.122 -4.058 -5.719 1.00 0.00 H new ATOM 0 HA MET A 55 -3.415 -3.529 -3.233 1.00 0.00 H new ATOM 0 HB2 MET A 55 -4.345 -3.934 -6.090 1.00 0.00 H new ATOM 0 HB3 MET A 55 -5.487 -3.710 -4.780 1.00 0.00 H new ATOM 0 HG2 MET A 55 -4.403 -1.534 -4.217 1.00 0.00 H new ATOM 0 HG3 MET A 55 -3.279 -1.757 -5.543 1.00 0.00 H new ATOM 0 HE1 MET A 55 -5.110 0.837 -7.461 1.00 0.00 H new ATOM 0 HE2 MET A 55 -4.723 0.934 -5.727 1.00 0.00 H new ATOM 0 HE3 MET A 55 -3.597 0.130 -6.845 1.00 0.00 H new ATOM 885 N THR A 56 -4.942 -5.541 -2.808 1.00 0.00 N ATOM 886 CA THR A 56 -5.720 -6.713 -2.462 1.00 0.00 C ATOM 887 C THR A 56 -6.246 -7.369 -3.738 1.00 0.00 C ATOM 888 O THR A 56 -6.970 -6.726 -4.502 1.00 0.00 O ATOM 889 CB THR A 56 -6.863 -6.304 -1.526 1.00 0.00 C ATOM 890 OG1 THR A 56 -7.505 -5.128 -1.985 1.00 0.00 O ATOM 891 CG2 THR A 56 -6.375 -6.049 -0.106 1.00 0.00 C ATOM 0 H THR A 56 -5.207 -4.712 -2.277 1.00 0.00 H new ATOM 0 HA THR A 56 -5.098 -7.441 -1.941 1.00 0.00 H new ATOM 0 HB THR A 56 -7.563 -7.139 -1.523 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.605 -5.169 -2.959 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.218 -5.762 0.522 1.00 0.00 H new ATOM 0 HG22 THR A 56 -5.919 -6.956 0.291 1.00 0.00 H new ATOM 0 HG23 THR A 56 -5.638 -5.246 -0.113 1.00 0.00 H new ATOM 899 N GLY A 57 -5.899 -8.635 -3.958 1.00 0.00 N ATOM 900 CA GLY A 57 -6.379 -9.452 -5.058 1.00 0.00 C ATOM 901 C GLY A 57 -5.336 -9.663 -6.145 1.00 0.00 C ATOM 902 O GLY A 57 -5.432 -10.649 -6.874 1.00 0.00 O ATOM 0 H GLY A 57 -5.251 -9.134 -3.349 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -6.694 -10.422 -4.672 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -7.260 -8.981 -5.495 1.00 0.00 H new ATOM 906 N GLU A 58 -4.353 -8.774 -6.271 1.00 0.00 N ATOM 907 CA GLU A 58 -3.529 -8.719 -7.468 1.00 0.00 C ATOM 908 C GLU A 58 -2.427 -9.780 -7.476 1.00 0.00 C ATOM 909 O GLU A 58 -2.105 -10.404 -6.453 1.00 0.00 O ATOM 910 CB GLU A 58 -2.969 -7.297 -7.623 1.00 0.00 C ATOM 911 CG GLU A 58 -4.008 -6.365 -8.247 1.00 0.00 C ATOM 912 CD GLU A 58 -4.057 -6.564 -9.760 1.00 0.00 C ATOM 913 OE1 GLU A 58 -4.765 -7.483 -10.244 1.00 0.00 O ATOM 914 OE2 GLU A 58 -3.340 -5.824 -10.469 1.00 0.00 O ATOM 0 H GLU A 58 -4.111 -8.085 -5.559 1.00 0.00 H new ATOM 0 HA GLU A 58 -4.153 -8.953 -8.331 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -2.669 -6.912 -6.648 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -2.075 -7.320 -8.246 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.989 -6.562 -7.815 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -3.761 -5.328 -8.017 1.00 0.00 H new ATOM 921 N SER A 59 -1.822 -9.969 -8.651 1.00 0.00 N ATOM 922 CA SER A 59 -0.575 -10.699 -8.766 1.00 0.00 C ATOM 923 C SER A 59 0.522 -9.839 -8.152 1.00 0.00 C ATOM 924 O SER A 59 0.548 -8.617 -8.313 1.00 0.00 O ATOM 925 CB SER A 59 -0.253 -11.016 -10.235 1.00 0.00 C ATOM 926 OG SER A 59 0.329 -12.304 -10.376 1.00 0.00 O ATOM 0 H SER A 59 -2.186 -9.620 -9.538 1.00 0.00 H new ATOM 0 HA SER A 59 -0.652 -11.652 -8.243 1.00 0.00 H new ATOM 0 HB2 SER A 59 -1.166 -10.962 -10.828 1.00 0.00 H new ATOM 0 HB3 SER A 59 0.429 -10.263 -10.629 1.00 0.00 H new ATOM 0 HG SER A 59 1.292 -12.248 -10.205 1.00 0.00 H new ATOM 932 N MET A 60 1.484 -10.509 -7.536 1.00 0.00 N ATOM 933 CA MET A 60 2.719 -9.913 -7.047 1.00 0.00 C ATOM 934 C MET A 60 3.485 -9.230 -8.188 1.00 0.00 C ATOM 935 O MET A 60 4.217 -8.260 -8.011 1.00 0.00 O ATOM 936 CB MET A 60 3.526 -11.072 -6.478 1.00 0.00 C ATOM 937 CG MET A 60 4.729 -10.615 -5.671 1.00 0.00 C ATOM 938 SD MET A 60 5.889 -11.965 -5.308 1.00 0.00 S ATOM 939 CE MET A 60 4.773 -13.326 -4.846 1.00 0.00 C ATOM 0 H MET A 60 1.426 -11.511 -7.357 1.00 0.00 H new ATOM 0 HA MET A 60 2.527 -9.144 -6.299 1.00 0.00 H new ATOM 0 HB2 MET A 60 2.881 -11.681 -5.845 1.00 0.00 H new ATOM 0 HB3 MET A 60 3.864 -11.709 -7.296 1.00 0.00 H new ATOM 0 HG2 MET A 60 5.252 -9.831 -6.219 1.00 0.00 H new ATOM 0 HG3 MET A 60 4.386 -10.175 -4.734 1.00 0.00 H new ATOM 0 HE1 MET A 60 5.358 -14.221 -4.635 1.00 0.00 H new ATOM 0 HE2 MET A 60 4.206 -13.046 -3.958 1.00 0.00 H new ATOM 0 HE3 MET A 60 4.085 -13.527 -5.667 1.00 0.00 H new ATOM 949 N GLU A 61 3.312 -9.743 -9.396 1.00 0.00 N ATOM 950 CA GLU A 61 3.876 -9.236 -10.634 1.00 0.00 C ATOM 951 C GLU A 61 3.336 -7.831 -10.935 1.00 0.00 C ATOM 952 O GLU A 61 4.112 -6.971 -11.358 1.00 0.00 O ATOM 953 CB GLU A 61 3.593 -10.220 -11.776 1.00 0.00 C ATOM 954 CG GLU A 61 4.412 -11.516 -11.657 1.00 0.00 C ATOM 955 CD GLU A 61 4.126 -12.327 -10.389 1.00 0.00 C ATOM 956 OE1 GLU A 61 2.931 -12.458 -10.010 1.00 0.00 O ATOM 957 OE2 GLU A 61 5.109 -12.744 -9.737 1.00 0.00 O ATOM 0 H GLU A 61 2.740 -10.574 -9.546 1.00 0.00 H new ATOM 0 HA GLU A 61 4.958 -9.148 -10.531 1.00 0.00 H new ATOM 0 HB2 GLU A 61 2.531 -10.465 -11.784 1.00 0.00 H new ATOM 0 HB3 GLU A 61 3.817 -9.739 -12.728 1.00 0.00 H new ATOM 0 HG2 GLU A 61 4.211 -12.141 -12.527 1.00 0.00 H new ATOM 0 HG3 GLU A 61 5.473 -11.266 -11.683 1.00 0.00 H new ATOM 964 N SER A 62 2.069 -7.543 -10.622 1.00 0.00 N ATOM 965 CA SER A 62 1.480 -6.209 -10.740 1.00 0.00 C ATOM 966 C SER A 62 1.979 -5.228 -9.670 1.00 0.00 C ATOM 967 O SER A 62 1.562 -4.069 -9.697 1.00 0.00 O ATOM 968 CB SER A 62 -0.047 -6.302 -10.643 1.00 0.00 C ATOM 969 OG SER A 62 -0.580 -7.105 -11.671 1.00 0.00 O ATOM 0 H SER A 62 1.414 -8.243 -10.274 1.00 0.00 H new ATOM 0 HA SER A 62 1.790 -5.824 -11.711 1.00 0.00 H new ATOM 0 HB2 SER A 62 -0.327 -6.716 -9.674 1.00 0.00 H new ATOM 0 HB3 SER A 62 -0.478 -5.302 -10.700 1.00 0.00 H new ATOM 0 HG SER A 62 -1.555 -7.146 -11.582 1.00 0.00 H new ATOM 975 N ALA A 63 2.814 -5.664 -8.718 1.00 0.00 N ATOM 976 CA ALA A 63 3.291 -4.809 -7.643 1.00 0.00 C ATOM 977 C ALA A 63 4.064 -3.615 -8.197 1.00 0.00 C ATOM 978 O ALA A 63 4.859 -3.753 -9.132 1.00 0.00 O ATOM 979 CB ALA A 63 4.140 -5.613 -6.648 1.00 0.00 C ATOM 0 H ALA A 63 3.172 -6.618 -8.678 1.00 0.00 H new ATOM 0 HA ALA A 63 2.426 -4.419 -7.106 1.00 0.00 H new ATOM 0 HB1 ALA A 63 4.487 -4.955 -5.851 1.00 0.00 H new ATOM 0 HB2 ALA A 63 3.538 -6.414 -6.220 1.00 0.00 H new ATOM 0 HB3 ALA A 63 4.999 -6.041 -7.165 1.00 0.00 H new ATOM 985 N VAL A 64 3.863 -2.460 -7.577 1.00 0.00 N ATOM 986 CA VAL A 64 4.433 -1.170 -7.940 1.00 0.00 C ATOM 987 C VAL A 64 5.444 -0.761 -6.870 1.00 0.00 C ATOM 988 O VAL A 64 5.448 -1.322 -5.772 1.00 0.00 O ATOM 989 CB VAL A 64 3.297 -0.139 -8.094 1.00 0.00 C ATOM 990 CG1 VAL A 64 2.426 -0.467 -9.309 1.00 0.00 C ATOM 991 CG2 VAL A 64 2.417 -0.045 -6.846 1.00 0.00 C ATOM 0 H VAL A 64 3.260 -2.395 -6.757 1.00 0.00 H new ATOM 0 HA VAL A 64 4.957 -1.227 -8.894 1.00 0.00 H new ATOM 0 HB VAL A 64 3.777 0.829 -8.237 1.00 0.00 H new ATOM 0 HG11 VAL A 64 1.631 0.274 -9.398 1.00 0.00 H new ATOM 0 HG12 VAL A 64 3.038 -0.452 -10.211 1.00 0.00 H new ATOM 0 HG13 VAL A 64 1.987 -1.457 -9.185 1.00 0.00 H new ATOM 0 HG21 VAL A 64 1.633 0.695 -7.008 1.00 0.00 H new ATOM 0 HG22 VAL A 64 1.963 -1.016 -6.647 1.00 0.00 H new ATOM 0 HG23 VAL A 64 3.026 0.253 -5.993 1.00 0.00 H new ATOM 1001 N LEU A 65 6.323 0.199 -7.167 1.00 0.00 N ATOM 1002 CA LEU A 65 7.302 0.674 -6.200 1.00 0.00 C ATOM 1003 C LEU A 65 6.563 1.399 -5.099 1.00 0.00 C ATOM 1004 O LEU A 65 5.836 2.356 -5.361 1.00 0.00 O ATOM 1005 CB LEU A 65 8.362 1.570 -6.859 1.00 0.00 C ATOM 1006 CG LEU A 65 9.362 0.703 -7.641 1.00 0.00 C ATOM 1007 CD1 LEU A 65 10.000 1.467 -8.796 1.00 0.00 C ATOM 1008 CD2 LEU A 65 10.455 0.105 -6.744 1.00 0.00 C ATOM 0 H LEU A 65 6.373 0.661 -8.075 1.00 0.00 H new ATOM 0 HA LEU A 65 7.844 -0.173 -5.781 1.00 0.00 H new ATOM 0 HB2 LEU A 65 7.883 2.283 -7.530 1.00 0.00 H new ATOM 0 HB3 LEU A 65 8.886 2.149 -6.099 1.00 0.00 H new ATOM 0 HG LEU A 65 8.777 -0.121 -8.050 1.00 0.00 H new ATOM 0 HD11 LEU A 65 10.699 0.816 -9.321 1.00 0.00 H new ATOM 0 HD12 LEU A 65 9.224 1.797 -9.486 1.00 0.00 H new ATOM 0 HD13 LEU A 65 10.533 2.335 -8.408 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.133 -0.498 -7.349 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.014 0.909 -6.266 1.00 0.00 H new ATOM 0 HD23 LEU A 65 9.996 -0.522 -5.980 1.00 0.00 H new ATOM 1020 N LEU A 66 6.823 0.982 -3.861 1.00 0.00 N ATOM 1021 CA LEU A 66 6.356 1.685 -2.668 1.00 0.00 C ATOM 1022 C LEU A 66 6.686 3.179 -2.756 1.00 0.00 C ATOM 1023 O LEU A 66 5.867 4.007 -2.371 1.00 0.00 O ATOM 1024 CB LEU A 66 6.973 1.041 -1.413 1.00 0.00 C ATOM 1025 CG LEU A 66 6.663 1.778 -0.089 1.00 0.00 C ATOM 1026 CD1 LEU A 66 5.160 1.802 0.206 1.00 0.00 C ATOM 1027 CD2 LEU A 66 7.424 1.112 1.065 1.00 0.00 C ATOM 0 H LEU A 66 7.366 0.143 -3.657 1.00 0.00 H new ATOM 0 HA LEU A 66 5.272 1.597 -2.600 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.614 0.015 -1.334 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.054 0.992 -1.541 1.00 0.00 H new ATOM 0 HG LEU A 66 6.992 2.812 -0.191 1.00 0.00 H new ATOM 0 HD11 LEU A 66 4.982 2.328 1.144 1.00 0.00 H new ATOM 0 HD12 LEU A 66 4.639 2.315 -0.602 1.00 0.00 H new ATOM 0 HD13 LEU A 66 4.789 0.780 0.287 1.00 0.00 H new ATOM 0 HD21 LEU A 66 7.203 1.634 1.996 1.00 0.00 H new ATOM 0 HD22 LEU A 66 7.115 0.070 1.151 1.00 0.00 H new ATOM 0 HD23 LEU A 66 8.495 1.158 0.869 1.00 0.00 H new ATOM 1039 N THR A 67 7.843 3.543 -3.310 1.00 0.00 N ATOM 1040 CA THR A 67 8.272 4.931 -3.434 1.00 0.00 C ATOM 1041 C THR A 67 7.404 5.729 -4.416 1.00 0.00 C ATOM 1042 O THR A 67 7.261 6.948 -4.266 1.00 0.00 O ATOM 1043 CB THR A 67 9.764 4.979 -3.829 1.00 0.00 C ATOM 1044 OG1 THR A 67 10.214 3.755 -4.409 1.00 0.00 O ATOM 1045 CG2 THR A 67 10.598 5.241 -2.577 1.00 0.00 C ATOM 0 H THR A 67 8.513 2.874 -3.688 1.00 0.00 H new ATOM 0 HA THR A 67 8.145 5.411 -2.464 1.00 0.00 H new ATOM 0 HB THR A 67 9.880 5.771 -4.569 1.00 0.00 H new ATOM 0 HG1 THR A 67 11.162 3.834 -4.644 1.00 0.00 H new ATOM 0 HG21 THR A 67 11.654 5.277 -2.844 1.00 0.00 H new ATOM 0 HG22 THR A 67 10.303 6.193 -2.136 1.00 0.00 H new ATOM 0 HG23 THR A 67 10.433 4.440 -1.856 1.00 0.00 H new ATOM 1053 N ASP A 68 6.796 5.045 -5.387 1.00 0.00 N ATOM 1054 CA ASP A 68 5.919 5.654 -6.377 1.00 0.00 C ATOM 1055 C ASP A 68 4.527 5.821 -5.792 1.00 0.00 C ATOM 1056 O ASP A 68 3.888 6.848 -5.968 1.00 0.00 O ATOM 1057 CB ASP A 68 5.820 4.781 -7.636 1.00 0.00 C ATOM 1058 CG ASP A 68 5.563 5.602 -8.901 1.00 0.00 C ATOM 1059 OD1 ASP A 68 5.722 6.843 -8.903 1.00 0.00 O ATOM 1060 OD2 ASP A 68 5.267 4.958 -9.931 1.00 0.00 O ATOM 0 H ASP A 68 6.904 4.038 -5.506 1.00 0.00 H new ATOM 0 HA ASP A 68 6.337 6.623 -6.648 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.744 4.216 -7.755 1.00 0.00 H new ATOM 0 HB3 ASP A 68 5.017 4.055 -7.509 1.00 0.00 H new ATOM 1065 N VAL A 69 4.060 4.846 -5.018 1.00 0.00 N ATOM 1066 CA VAL A 69 2.798 4.938 -4.292 1.00 0.00 C ATOM 1067 C VAL A 69 2.885 6.053 -3.235 1.00 0.00 C ATOM 1068 O VAL A 69 1.932 6.807 -3.018 1.00 0.00 O ATOM 1069 CB VAL A 69 2.489 3.548 -3.713 1.00 0.00 C ATOM 1070 CG1 VAL A 69 1.175 3.531 -2.948 1.00 0.00 C ATOM 1071 CG2 VAL A 69 2.360 2.510 -4.832 1.00 0.00 C ATOM 0 H VAL A 69 4.551 3.963 -4.876 1.00 0.00 H new ATOM 0 HA VAL A 69 1.969 5.217 -4.943 1.00 0.00 H new ATOM 0 HB VAL A 69 3.316 3.310 -3.044 1.00 0.00 H new ATOM 0 HG11 VAL A 69 0.995 2.530 -2.556 1.00 0.00 H new ATOM 0 HG12 VAL A 69 1.226 4.241 -2.122 1.00 0.00 H new ATOM 0 HG13 VAL A 69 0.361 3.810 -3.617 1.00 0.00 H new ATOM 0 HG21 VAL A 69 2.141 1.534 -4.399 1.00 0.00 H new ATOM 0 HG22 VAL A 69 1.552 2.798 -5.504 1.00 0.00 H new ATOM 0 HG23 VAL A 69 3.295 2.458 -5.390 1.00 0.00 H new ATOM 1081 N LEU A 70 4.061 6.229 -2.625 1.00 0.00 N ATOM 1082 CA LEU A 70 4.403 7.363 -1.769 1.00 0.00 C ATOM 1083 C LEU A 70 4.324 8.699 -2.515 1.00 0.00 C ATOM 1084 O LEU A 70 4.114 9.730 -1.876 1.00 0.00 O ATOM 1085 CB LEU A 70 5.801 7.158 -1.184 1.00 0.00 C ATOM 1086 CG LEU A 70 5.856 6.622 0.250 1.00 0.00 C ATOM 1087 CD1 LEU A 70 4.768 5.631 0.644 1.00 0.00 C ATOM 1088 CD2 LEU A 70 7.213 5.968 0.450 1.00 0.00 C ATOM 0 H LEU A 70 4.826 5.561 -2.719 1.00 0.00 H new ATOM 0 HA LEU A 70 3.670 7.407 -0.964 1.00 0.00 H new ATOM 0 HB2 LEU A 70 6.346 6.469 -1.830 1.00 0.00 H new ATOM 0 HB3 LEU A 70 6.330 8.111 -1.215 1.00 0.00 H new ATOM 0 HG LEU A 70 5.687 7.485 0.894 1.00 0.00 H new ATOM 0 HD11 LEU A 70 4.913 5.324 1.680 1.00 0.00 H new ATOM 0 HD12 LEU A 70 3.791 6.102 0.539 1.00 0.00 H new ATOM 0 HD13 LEU A 70 4.821 4.756 -0.004 1.00 0.00 H new ATOM 0 HD21 LEU A 70 7.282 5.576 1.465 1.00 0.00 H new ATOM 0 HD22 LEU A 70 7.332 5.152 -0.263 1.00 0.00 H new ATOM 0 HD23 LEU A 70 7.999 6.706 0.292 1.00 0.00 H new ATOM 1100 N ARG A 71 4.519 8.721 -3.837 1.00 0.00 N ATOM 1101 CA ARG A 71 4.238 9.886 -4.674 1.00 0.00 C ATOM 1102 C ARG A 71 2.727 9.981 -4.888 1.00 0.00 C ATOM 1103 O ARG A 71 2.123 10.982 -4.514 1.00 0.00 O ATOM 1104 CB ARG A 71 5.060 9.831 -5.978 1.00 0.00 C ATOM 1105 CG ARG A 71 4.415 10.612 -7.131 1.00 0.00 C ATOM 1106 CD ARG A 71 5.446 11.151 -8.126 1.00 0.00 C ATOM 1107 NE ARG A 71 6.317 12.214 -7.592 1.00 0.00 N ATOM 1108 CZ ARG A 71 5.955 13.331 -6.950 1.00 0.00 C ATOM 1109 NH1 ARG A 71 4.696 13.748 -6.917 1.00 0.00 N ATOM 1110 NH2 ARG A 71 6.887 14.030 -6.317 1.00 0.00 N ATOM 0 H ARG A 71 4.880 7.922 -4.359 1.00 0.00 H new ATOM 0 HA ARG A 71 4.552 10.806 -4.181 1.00 0.00 H new ATOM 0 HB2 ARG A 71 6.056 10.231 -5.789 1.00 0.00 H new ATOM 0 HB3 ARG A 71 5.185 8.790 -6.278 1.00 0.00 H new ATOM 0 HG2 ARG A 71 3.713 9.964 -7.656 1.00 0.00 H new ATOM 0 HG3 ARG A 71 3.839 11.443 -6.724 1.00 0.00 H new ATOM 0 HD2 ARG A 71 6.070 10.325 -8.466 1.00 0.00 H new ATOM 0 HD3 ARG A 71 4.921 11.535 -9.001 1.00 0.00 H new ATOM 0 HE ARG A 71 7.319 12.082 -7.729 1.00 0.00 H new ATOM 0 HH11 ARG A 71 3.969 13.212 -7.391 1.00 0.00 H new ATOM 0 HH12 ARG A 71 4.455 14.604 -6.418 1.00 0.00 H new ATOM 0 HH21 ARG A 71 7.856 13.713 -6.326 1.00 0.00 H new ATOM 0 HH22 ARG A 71 6.635 14.885 -5.821 1.00 0.00 H new ATOM 1124 N LEU A 72 2.133 8.964 -5.510 1.00 0.00 N ATOM 1125 CA LEU A 72 0.792 9.004 -6.085 1.00 0.00 C ATOM 1126 C LEU A 72 -0.285 9.281 -5.042 1.00 0.00 C ATOM 1127 O LEU A 72 -1.308 9.868 -5.391 1.00 0.00 O ATOM 1128 CB LEU A 72 0.496 7.681 -6.819 1.00 0.00 C ATOM 1129 CG LEU A 72 1.330 7.519 -8.108 1.00 0.00 C ATOM 1130 CD1 LEU A 72 1.358 6.060 -8.560 1.00 0.00 C ATOM 1131 CD2 LEU A 72 0.774 8.386 -9.243 1.00 0.00 C ATOM 0 H LEU A 72 2.589 8.059 -5.631 1.00 0.00 H new ATOM 0 HA LEU A 72 0.768 9.832 -6.793 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.701 6.845 -6.150 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -0.564 7.637 -7.068 1.00 0.00 H new ATOM 0 HG LEU A 72 2.344 7.845 -7.877 1.00 0.00 H new ATOM 0 HD11 LEU A 72 1.952 5.972 -9.470 1.00 0.00 H new ATOM 0 HD12 LEU A 72 1.801 5.445 -7.777 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.341 5.720 -8.756 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.383 8.250 -10.137 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -0.254 8.092 -9.456 1.00 0.00 H new ATOM 0 HD23 LEU A 72 0.797 9.434 -8.945 1.00 0.00 H new ATOM 1143 N SER A 73 -0.052 8.908 -3.781 1.00 0.00 N ATOM 1144 CA SER A 73 -0.934 9.172 -2.656 1.00 0.00 C ATOM 1145 C SER A 73 -0.255 10.198 -1.734 1.00 0.00 C ATOM 1146 O SER A 73 0.066 9.898 -0.577 1.00 0.00 O ATOM 1147 CB SER A 73 -1.278 7.826 -1.999 1.00 0.00 C ATOM 1148 OG SER A 73 -2.435 7.920 -1.193 1.00 0.00 O ATOM 0 H SER A 73 0.788 8.396 -3.512 1.00 0.00 H new ATOM 0 HA SER A 73 -1.883 9.621 -2.948 1.00 0.00 H new ATOM 0 HB2 SER A 73 -1.432 7.073 -2.771 1.00 0.00 H new ATOM 0 HB3 SER A 73 -0.437 7.492 -1.391 1.00 0.00 H new ATOM 0 HG SER A 73 -2.810 7.025 -1.054 1.00 0.00 H new