USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=14 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 Single : A 13 TYR OH : rot 180:sc= -0.118 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.0707 K(o=-0.071,f=-1) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0.633 K(o=0.63,f=0) USER MOD Single : A 30 GLN : amide:sc= 0.777 K(o=0.78,f=-0.25) USER MOD Single : A 34 SER OG : rot 180:sc= 0.326 USER MOD Single : A 36 THR OG1 : rot 89:sc= 1.26 USER MOD Single : A 37 GLN : amide:sc=-0.00407 X(o=-0.0041,f=-0.34) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 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 155:sc= 0 (180deg=-0.33) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= -0.0167 USER MOD Single : A 60 MET CE :methyl -123:sc= -0.449 (180deg=-0.915) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0142 USER MOD Single : A 73 SER OG : rot 84:sc= 0.0376 USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 13 -6.030 6.512 -4.663 1.00 0.00 N ATOM 153 CA TYR A 13 -5.265 5.736 -3.728 1.00 0.00 C ATOM 154 C TYR A 13 -5.948 6.031 -2.393 1.00 0.00 C ATOM 155 O TYR A 13 -5.733 7.102 -1.819 1.00 0.00 O ATOM 156 CB TYR A 13 -3.798 6.180 -3.843 1.00 0.00 C ATOM 157 CG TYR A 13 -3.128 5.822 -5.168 1.00 0.00 C ATOM 158 CD1 TYR A 13 -3.414 6.574 -6.326 1.00 0.00 C ATOM 159 CD2 TYR A 13 -2.223 4.743 -5.260 1.00 0.00 C ATOM 160 CE1 TYR A 13 -2.837 6.249 -7.566 1.00 0.00 C ATOM 161 CE2 TYR A 13 -1.614 4.430 -6.490 1.00 0.00 C ATOM 162 CZ TYR A 13 -1.932 5.170 -7.653 1.00 0.00 C ATOM 163 OH TYR A 13 -1.385 4.816 -8.846 1.00 0.00 O ATOM 0 HA TYR A 13 -5.238 4.657 -3.884 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.747 7.260 -3.705 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.230 5.728 -3.030 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.089 7.415 -6.259 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.997 4.155 -4.383 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.085 6.822 -8.447 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.901 3.621 -6.546 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.784 4.053 -8.717 1.00 0.00 H new ATOM 173 N ASP A 14 -6.791 5.118 -1.894 1.00 0.00 N ATOM 174 CA ASP A 14 -7.268 5.188 -0.503 1.00 0.00 C ATOM 175 C ASP A 14 -6.027 5.034 0.365 1.00 0.00 C ATOM 176 O ASP A 14 -5.126 4.291 -0.029 1.00 0.00 O ATOM 177 CB ASP A 14 -8.231 4.035 -0.150 1.00 0.00 C ATOM 178 CG ASP A 14 -9.608 4.103 -0.795 1.00 0.00 C ATOM 179 OD1 ASP A 14 -10.513 4.748 -0.221 1.00 0.00 O ATOM 180 OD2 ASP A 14 -9.793 3.436 -1.840 1.00 0.00 O ATOM 0 H ASP A 14 -7.155 4.328 -2.426 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.806 6.124 -0.351 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.762 3.094 -0.437 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.358 4.011 0.932 1.00 0.00 H new ATOM 185 N LYS A 15 -5.968 5.667 1.540 1.00 0.00 N ATOM 186 CA LYS A 15 -4.803 5.529 2.419 1.00 0.00 C ATOM 187 C LYS A 15 -5.135 5.142 3.853 1.00 0.00 C ATOM 188 O LYS A 15 -4.225 5.119 4.682 1.00 0.00 O ATOM 189 CB LYS A 15 -3.866 6.737 2.310 1.00 0.00 C ATOM 190 CG LYS A 15 -4.470 8.106 2.594 1.00 0.00 C ATOM 191 CD LYS A 15 -3.297 9.025 2.968 1.00 0.00 C ATOM 192 CE LYS A 15 -3.659 10.498 3.067 1.00 0.00 C ATOM 193 NZ LYS A 15 -4.518 10.819 4.222 1.00 0.00 N ATOM 0 H LYS A 15 -6.704 6.273 1.902 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.251 4.666 2.046 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.034 6.584 2.998 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.449 6.753 1.303 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.999 8.487 1.720 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.195 8.050 3.406 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.887 8.699 3.924 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.508 8.907 2.226 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.743 11.085 3.132 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.167 10.801 2.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.725 11.838 4.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.408 10.285 4.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.028 10.560 5.102 1.00 0.00 H new ATOM 207 N GLU A 16 -6.400 4.856 4.148 1.00 0.00 N ATOM 208 CA GLU A 16 -6.859 4.532 5.497 1.00 0.00 C ATOM 209 C GLU A 16 -7.333 3.083 5.561 1.00 0.00 C ATOM 210 O GLU A 16 -6.868 2.332 6.417 1.00 0.00 O ATOM 211 CB GLU A 16 -7.978 5.480 5.931 1.00 0.00 C ATOM 212 CG GLU A 16 -7.605 6.965 5.803 1.00 0.00 C ATOM 213 CD GLU A 16 -8.826 7.853 6.012 1.00 0.00 C ATOM 214 OE1 GLU A 16 -9.817 7.689 5.253 1.00 0.00 O ATOM 215 OE2 GLU A 16 -8.756 8.752 6.884 1.00 0.00 O ATOM 0 H GLU A 16 -7.144 4.842 3.450 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.022 4.656 6.184 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.865 5.283 5.329 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.242 5.268 6.967 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.838 7.216 6.536 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.178 7.153 4.818 1.00 0.00 H new ATOM 222 N LYS A 17 -8.235 2.665 4.656 1.00 0.00 N ATOM 223 CA LYS A 17 -8.651 1.264 4.627 1.00 0.00 C ATOM 224 C LYS A 17 -7.455 0.378 4.302 1.00 0.00 C ATOM 225 O LYS A 17 -6.488 0.827 3.684 1.00 0.00 O ATOM 226 CB LYS A 17 -9.841 1.011 3.687 1.00 0.00 C ATOM 227 CG LYS A 17 -9.478 0.808 2.204 1.00 0.00 C ATOM 228 CD LYS A 17 -10.685 0.431 1.336 1.00 0.00 C ATOM 229 CE LYS A 17 -11.744 1.534 1.203 1.00 0.00 C ATOM 230 NZ LYS A 17 -12.788 1.141 0.235 1.00 0.00 N ATOM 0 H LYS A 17 -8.676 3.262 3.956 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.016 1.002 5.620 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -10.377 0.129 4.037 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -10.529 1.853 3.764 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.031 1.724 1.817 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.722 0.026 2.125 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.331 0.163 0.341 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.155 -0.458 1.757 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.197 1.729 2.175 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.272 2.462 0.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.495 1.900 0.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.354 0.978 -0.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.251 0.268 0.559 1.00 0.00 H new ATOM 244 N LEU A 18 -7.533 -0.897 4.655 1.00 0.00 N ATOM 245 CA LEU A 18 -6.435 -1.823 4.447 1.00 0.00 C ATOM 246 C LEU A 18 -6.666 -2.445 3.086 1.00 0.00 C ATOM 247 O LEU A 18 -7.639 -3.174 2.901 1.00 0.00 O ATOM 248 CB LEU A 18 -6.394 -2.858 5.585 1.00 0.00 C ATOM 249 CG LEU A 18 -6.472 -2.230 6.993 1.00 0.00 C ATOM 250 CD1 LEU A 18 -6.394 -3.329 8.039 1.00 0.00 C ATOM 251 CD2 LEU A 18 -5.398 -1.178 7.260 1.00 0.00 C ATOM 0 H LEU A 18 -8.355 -1.315 5.091 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.462 -1.332 4.465 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.222 -3.556 5.461 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.474 -3.438 5.505 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.427 -1.707 7.051 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.449 -2.888 9.034 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.225 -4.021 7.902 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.452 -3.867 7.932 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.518 -0.783 8.269 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.412 -1.632 7.163 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.496 -0.367 6.539 1.00 0.00 H new ATOM 263 N ASN A 19 -5.831 -2.085 2.113 1.00 0.00 N ATOM 264 CA ASN A 19 -6.079 -2.407 0.710 1.00 0.00 C ATOM 265 C ASN A 19 -4.824 -2.851 -0.038 1.00 0.00 C ATOM 266 O ASN A 19 -4.938 -3.186 -1.213 1.00 0.00 O ATOM 267 CB ASN A 19 -6.732 -1.200 0.004 1.00 0.00 C ATOM 268 CG ASN A 19 -7.956 -1.562 -0.831 1.00 0.00 C ATOM 269 OD1 ASN A 19 -8.718 -2.444 -0.462 1.00 0.00 O ATOM 270 ND2 ASN A 19 -8.218 -0.852 -1.916 1.00 0.00 N ATOM 0 H ASN A 19 -4.968 -1.565 2.274 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.759 -3.259 0.694 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.021 -0.465 0.755 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -5.992 -0.724 -0.640 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.064 -1.038 -2.455 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.574 -0.119 -2.213 1.00 0.00 H new ATOM 277 N TRP A 20 -3.650 -2.862 0.608 1.00 0.00 N ATOM 278 CA TRP A 20 -2.366 -3.137 -0.032 1.00 0.00 C ATOM 279 C TRP A 20 -1.645 -4.268 0.680 1.00 0.00 C ATOM 280 O TRP A 20 -1.483 -4.227 1.899 1.00 0.00 O ATOM 281 CB TRP A 20 -1.506 -1.876 -0.040 1.00 0.00 C ATOM 282 CG TRP A 20 -2.079 -0.765 -0.845 1.00 0.00 C ATOM 283 CD1 TRP A 20 -3.032 0.092 -0.423 1.00 0.00 C ATOM 284 CD2 TRP A 20 -1.763 -0.395 -2.219 1.00 0.00 C ATOM 285 NE1 TRP A 20 -3.352 0.941 -1.463 1.00 0.00 N ATOM 286 CE2 TRP A 20 -2.582 0.710 -2.583 1.00 0.00 C ATOM 287 CE3 TRP A 20 -0.860 -0.876 -3.189 1.00 0.00 C ATOM 288 CZ2 TRP A 20 -2.493 1.323 -3.843 1.00 0.00 C ATOM 289 CZ3 TRP A 20 -0.738 -0.258 -4.450 1.00 0.00 C ATOM 290 CH2 TRP A 20 -1.550 0.845 -4.772 1.00 0.00 C ATOM 0 H TRP A 20 -3.570 -2.676 1.608 1.00 0.00 H new ATOM 0 HA TRP A 20 -2.548 -3.445 -1.062 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -1.368 -1.535 0.986 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.519 -2.123 -0.430 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -3.471 0.110 0.564 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -4.076 1.658 -1.409 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.249 -1.737 -2.961 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -3.140 2.150 -4.096 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -0.022 -0.631 -5.168 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -1.449 1.326 -5.734 1.00 0.00 H new ATOM 301 N LEU A 21 -1.247 -5.282 -0.076 1.00 0.00 N ATOM 302 CA LEU A 21 -0.516 -6.457 0.371 1.00 0.00 C ATOM 303 C LEU A 21 0.976 -6.218 0.133 1.00 0.00 C ATOM 304 O LEU A 21 1.342 -5.386 -0.704 1.00 0.00 O ATOM 305 CB LEU A 21 -0.991 -7.652 -0.470 1.00 0.00 C ATOM 306 CG LEU A 21 -2.504 -7.946 -0.370 1.00 0.00 C ATOM 307 CD1 LEU A 21 -2.902 -8.946 -1.448 1.00 0.00 C ATOM 308 CD2 LEU A 21 -2.886 -8.490 1.008 1.00 0.00 C ATOM 0 H LEU A 21 -1.438 -5.306 -1.078 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.687 -6.652 1.430 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.738 -7.468 -1.514 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.440 -8.540 -0.160 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.039 -7.008 -0.516 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.970 -9.153 -1.376 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.678 -8.530 -2.430 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.343 -9.872 -1.310 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.958 -8.684 1.038 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.344 -9.417 1.196 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.628 -7.757 1.773 1.00 0.00 H new ATOM 320 N TYR A 22 1.840 -6.967 0.819 1.00 0.00 N ATOM 321 CA TYR A 22 3.254 -7.031 0.478 1.00 0.00 C ATOM 322 C TYR A 22 3.800 -8.430 0.738 1.00 0.00 C ATOM 323 O TYR A 22 3.328 -9.132 1.632 1.00 0.00 O ATOM 324 CB TYR A 22 4.048 -5.957 1.231 1.00 0.00 C ATOM 325 CG TYR A 22 4.390 -6.207 2.688 1.00 0.00 C ATOM 326 CD1 TYR A 22 5.512 -6.992 3.017 1.00 0.00 C ATOM 327 CD2 TYR A 22 3.692 -5.525 3.704 1.00 0.00 C ATOM 328 CE1 TYR A 22 5.945 -7.082 4.351 1.00 0.00 C ATOM 329 CE2 TYR A 22 4.134 -5.597 5.038 1.00 0.00 C ATOM 330 CZ TYR A 22 5.274 -6.363 5.363 1.00 0.00 C ATOM 331 OH TYR A 22 5.758 -6.364 6.632 1.00 0.00 O ATOM 0 H TYR A 22 1.578 -7.541 1.620 1.00 0.00 H new ATOM 0 HA TYR A 22 3.367 -6.825 -0.586 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.982 -5.795 0.693 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.483 -5.026 1.177 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.041 -7.526 2.242 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.815 -4.945 3.458 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.793 -7.702 4.602 1.00 0.00 H new ATOM 0 HE2 TYR A 22 3.601 -5.066 5.813 1.00 0.00 H new ATOM 0 HH TYR A 22 5.178 -5.819 7.204 1.00 0.00 H new ATOM 341 N LYS A 23 4.812 -8.836 -0.030 1.00 0.00 N ATOM 342 CA LYS A 23 5.580 -10.049 0.202 1.00 0.00 C ATOM 343 C LYS A 23 6.756 -9.689 1.093 1.00 0.00 C ATOM 344 O LYS A 23 7.580 -8.845 0.724 1.00 0.00 O ATOM 345 CB LYS A 23 6.089 -10.652 -1.113 1.00 0.00 C ATOM 346 CG LYS A 23 5.988 -12.177 -1.054 1.00 0.00 C ATOM 347 CD LYS A 23 6.915 -12.814 -2.089 1.00 0.00 C ATOM 348 CE LYS A 23 6.493 -14.265 -2.282 1.00 0.00 C ATOM 349 NZ LYS A 23 7.242 -14.958 -3.349 1.00 0.00 N ATOM 0 H LYS A 23 5.124 -8.314 -0.849 1.00 0.00 H new ATOM 0 HA LYS A 23 4.943 -10.796 0.676 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.503 -10.271 -1.950 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.123 -10.353 -1.285 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.252 -12.527 -0.056 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.959 -12.487 -1.238 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.858 -12.273 -3.034 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.951 -12.761 -1.754 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.630 -14.803 -1.344 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.429 -14.298 -2.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.906 -15.939 -3.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.092 -14.467 -4.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.256 -14.957 -3.118 1.00 0.00 H new ATOM 363 N ASP A 24 6.808 -10.263 2.282 1.00 0.00 N ATOM 364 CA ASP A 24 7.910 -10.072 3.213 1.00 0.00 C ATOM 365 C ASP A 24 9.156 -10.850 2.731 1.00 0.00 C ATOM 366 O ASP A 24 9.091 -11.570 1.725 1.00 0.00 O ATOM 367 CB ASP A 24 7.411 -10.414 4.631 1.00 0.00 C ATOM 368 CG ASP A 24 7.413 -11.892 5.017 1.00 0.00 C ATOM 369 OD1 ASP A 24 7.818 -12.749 4.210 1.00 0.00 O ATOM 370 OD2 ASP A 24 7.018 -12.177 6.170 1.00 0.00 O ATOM 0 H ASP A 24 6.078 -10.883 2.634 1.00 0.00 H new ATOM 0 HA ASP A 24 8.243 -9.035 3.251 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.027 -9.873 5.349 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.394 -10.036 4.735 1.00 0.00 H new ATOM 375 N PRO A 25 10.325 -10.710 3.387 1.00 0.00 N ATOM 376 CA PRO A 25 11.539 -11.387 2.947 1.00 0.00 C ATOM 377 C PRO A 25 11.569 -12.875 3.334 1.00 0.00 C ATOM 378 O PRO A 25 12.469 -13.582 2.880 1.00 0.00 O ATOM 379 CB PRO A 25 12.678 -10.606 3.597 1.00 0.00 C ATOM 380 CG PRO A 25 12.065 -10.138 4.914 1.00 0.00 C ATOM 381 CD PRO A 25 10.601 -9.895 4.564 1.00 0.00 C ATOM 0 HA PRO A 25 11.613 -11.396 1.860 1.00 0.00 H new ATOM 0 HB2 PRO A 25 13.555 -11.232 3.760 1.00 0.00 H new ATOM 0 HB3 PRO A 25 12.996 -9.766 2.979 1.00 0.00 H new ATOM 0 HG2 PRO A 25 12.171 -10.891 5.695 1.00 0.00 H new ATOM 0 HG3 PRO A 25 12.546 -9.230 5.279 1.00 0.00 H new ATOM 0 HD2 PRO A 25 9.951 -10.175 5.393 1.00 0.00 H new ATOM 0 HD3 PRO A 25 10.419 -8.840 4.359 1.00 0.00 H new ATOM 389 N GLN A 26 10.606 -13.348 4.132 1.00 0.00 N ATOM 390 CA GLN A 26 10.379 -14.751 4.456 1.00 0.00 C ATOM 391 C GLN A 26 9.550 -15.425 3.344 1.00 0.00 C ATOM 392 O GLN A 26 9.323 -16.636 3.400 1.00 0.00 O ATOM 393 CB GLN A 26 9.641 -14.847 5.807 1.00 0.00 C ATOM 394 CG GLN A 26 10.310 -14.121 6.985 1.00 0.00 C ATOM 395 CD GLN A 26 9.454 -14.145 8.253 1.00 0.00 C ATOM 396 OE1 GLN A 26 9.941 -14.442 9.343 1.00 0.00 O ATOM 397 NE2 GLN A 26 8.185 -13.782 8.170 1.00 0.00 N ATOM 0 H GLN A 26 9.935 -12.730 4.588 1.00 0.00 H new ATOM 0 HA GLN A 26 11.336 -15.266 4.531 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.636 -14.445 5.680 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.533 -15.900 6.067 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.274 -14.585 7.193 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.508 -13.087 6.704 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.783 -13.536 7.265 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.608 -13.748 9.011 1.00 0.00 H new ATOM 406 N GLY A 27 9.091 -14.671 2.337 1.00 0.00 N ATOM 407 CA GLY A 27 8.296 -15.179 1.229 1.00 0.00 C ATOM 408 C GLY A 27 6.832 -15.391 1.611 1.00 0.00 C ATOM 409 O GLY A 27 6.097 -16.064 0.881 1.00 0.00 O ATOM 0 H GLY A 27 9.270 -13.669 2.275 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.353 -14.480 0.394 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.719 -16.123 0.885 1.00 0.00 H new ATOM 413 N LEU A 28 6.386 -14.837 2.736 1.00 0.00 N ATOM 414 CA LEU A 28 4.984 -14.803 3.122 1.00 0.00 C ATOM 415 C LEU A 28 4.386 -13.527 2.543 1.00 0.00 C ATOM 416 O LEU A 28 5.035 -12.479 2.545 1.00 0.00 O ATOM 417 CB LEU A 28 4.865 -14.772 4.657 1.00 0.00 C ATOM 418 CG LEU A 28 5.040 -16.098 5.411 1.00 0.00 C ATOM 419 CD1 LEU A 28 3.983 -17.111 4.998 1.00 0.00 C ATOM 420 CD2 LEU A 28 6.414 -16.744 5.273 1.00 0.00 C ATOM 0 H LEU A 28 7.003 -14.392 3.415 1.00 0.00 H new ATOM 0 HA LEU A 28 4.462 -15.685 2.751 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.606 -14.069 5.037 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.884 -14.369 4.910 1.00 0.00 H new ATOM 0 HG LEU A 28 4.926 -15.820 6.459 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.134 -18.039 5.549 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.992 -16.714 5.220 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.065 -17.307 3.929 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.437 -17.674 5.841 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.613 -16.955 4.222 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.175 -16.065 5.657 1.00 0.00 H new ATOM 432 N VAL A 29 3.136 -13.577 2.084 1.00 0.00 N ATOM 433 CA VAL A 29 2.369 -12.356 1.884 1.00 0.00 C ATOM 434 C VAL A 29 1.862 -11.949 3.266 1.00 0.00 C ATOM 435 O VAL A 29 1.291 -12.779 3.978 1.00 0.00 O ATOM 436 CB VAL A 29 1.238 -12.565 0.859 1.00 0.00 C ATOM 437 CG1 VAL A 29 0.440 -11.272 0.632 1.00 0.00 C ATOM 438 CG2 VAL A 29 1.814 -13.031 -0.483 1.00 0.00 C ATOM 0 H VAL A 29 2.642 -14.438 1.848 1.00 0.00 H new ATOM 0 HA VAL A 29 2.977 -11.558 1.459 1.00 0.00 H new ATOM 0 HB VAL A 29 0.571 -13.326 1.263 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.350 -11.455 -0.097 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.003 -10.948 1.574 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.106 -10.494 0.258 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.003 -13.174 -1.197 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.504 -12.278 -0.864 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.345 -13.972 -0.344 1.00 0.00 H new ATOM 448 N GLN A 30 2.078 -10.695 3.647 1.00 0.00 N ATOM 449 CA GLN A 30 1.458 -10.080 4.808 1.00 0.00 C ATOM 450 C GLN A 30 0.395 -9.101 4.303 1.00 0.00 C ATOM 451 O GLN A 30 0.447 -8.644 3.152 1.00 0.00 O ATOM 452 CB GLN A 30 2.513 -9.343 5.655 1.00 0.00 C ATOM 453 CG GLN A 30 3.741 -10.171 6.073 1.00 0.00 C ATOM 454 CD GLN A 30 3.414 -11.456 6.839 1.00 0.00 C ATOM 455 OE1 GLN A 30 2.396 -11.581 7.515 1.00 0.00 O ATOM 456 NE2 GLN A 30 4.279 -12.454 6.778 1.00 0.00 N ATOM 0 H GLN A 30 2.704 -10.066 3.144 1.00 0.00 H new ATOM 0 HA GLN A 30 1.001 -10.840 5.442 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.859 -8.475 5.094 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.029 -8.968 6.556 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.309 -10.431 5.179 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.388 -9.550 6.692 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.127 -12.360 6.219 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.098 -13.318 7.289 1.00 0.00 H new ATOM 465 N GLY A 31 -0.518 -8.713 5.190 1.00 0.00 N ATOM 466 CA GLY A 31 -1.473 -7.651 4.940 1.00 0.00 C ATOM 467 C GLY A 31 -2.871 -8.181 4.623 1.00 0.00 C ATOM 468 O GLY A 31 -3.116 -9.383 4.737 1.00 0.00 O ATOM 0 H GLY A 31 -0.612 -9.137 6.113 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.524 -7.000 5.813 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.122 -7.041 4.108 1.00 0.00 H new ATOM 472 N PRO A 32 -3.796 -7.300 4.215 1.00 0.00 N ATOM 473 CA PRO A 32 -3.486 -5.980 3.687 1.00 0.00 C ATOM 474 C PRO A 32 -3.211 -4.943 4.781 1.00 0.00 C ATOM 475 O PRO A 32 -3.447 -5.175 5.971 1.00 0.00 O ATOM 476 CB PRO A 32 -4.687 -5.639 2.805 1.00 0.00 C ATOM 477 CG PRO A 32 -5.853 -6.318 3.520 1.00 0.00 C ATOM 478 CD PRO A 32 -5.210 -7.603 4.043 1.00 0.00 C ATOM 0 HA PRO A 32 -2.556 -5.972 3.119 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -4.836 -4.562 2.727 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.562 -6.018 1.791 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.248 -5.703 4.328 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.681 -6.524 2.842 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -5.661 -7.910 4.987 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.351 -8.424 3.340 1.00 0.00 H new ATOM 486 N PHE A 33 -2.701 -3.791 4.357 1.00 0.00 N ATOM 487 CA PHE A 33 -2.282 -2.658 5.164 1.00 0.00 C ATOM 488 C PHE A 33 -2.810 -1.377 4.542 1.00 0.00 C ATOM 489 O PHE A 33 -3.224 -1.373 3.372 1.00 0.00 O ATOM 490 CB PHE A 33 -0.751 -2.615 5.218 1.00 0.00 C ATOM 491 CG PHE A 33 -0.164 -3.807 5.931 1.00 0.00 C ATOM 492 CD1 PHE A 33 -0.315 -3.911 7.322 1.00 0.00 C ATOM 493 CD2 PHE A 33 0.491 -4.824 5.217 1.00 0.00 C ATOM 494 CE1 PHE A 33 0.162 -5.045 8.003 1.00 0.00 C ATOM 495 CE2 PHE A 33 1.004 -5.933 5.905 1.00 0.00 C ATOM 496 CZ PHE A 33 0.834 -6.054 7.295 1.00 0.00 C ATOM 0 H PHE A 33 -2.560 -3.615 3.362 1.00 0.00 H new ATOM 0 HA PHE A 33 -2.677 -2.758 6.175 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.356 -2.572 4.203 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.434 -1.702 5.722 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.799 -3.117 7.872 1.00 0.00 H new ATOM 0 HD2 PHE A 33 0.599 -4.752 4.145 1.00 0.00 H new ATOM 0 HE1 PHE A 33 0.012 -5.140 9.068 1.00 0.00 H new ATOM 0 HE2 PHE A 33 1.535 -6.701 5.362 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.218 -6.919 7.816 1.00 0.00 H new ATOM 506 N SER A 34 -2.790 -0.296 5.322 1.00 0.00 N ATOM 507 CA SER A 34 -3.072 1.023 4.806 1.00 0.00 C ATOM 508 C SER A 34 -1.833 1.613 4.148 1.00 0.00 C ATOM 509 O SER A 34 -0.702 1.287 4.521 1.00 0.00 O ATOM 510 CB SER A 34 -3.621 1.927 5.905 1.00 0.00 C ATOM 511 OG SER A 34 -2.690 2.063 6.947 1.00 0.00 O ATOM 0 H SER A 34 -2.579 -0.320 6.320 1.00 0.00 H new ATOM 0 HA SER A 34 -3.843 0.943 4.040 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.858 2.908 5.492 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.551 1.512 6.293 1.00 0.00 H new ATOM 0 HG SER A 34 -3.059 2.648 7.641 1.00 0.00 H new ATOM 517 N LEU A 35 -2.033 2.542 3.213 1.00 0.00 N ATOM 518 CA LEU A 35 -0.929 3.310 2.659 1.00 0.00 C ATOM 519 C LEU A 35 -0.315 4.204 3.721 1.00 0.00 C ATOM 520 O LEU A 35 0.892 4.412 3.670 1.00 0.00 O ATOM 521 CB LEU A 35 -1.343 4.181 1.470 1.00 0.00 C ATOM 522 CG LEU A 35 -1.744 3.379 0.231 1.00 0.00 C ATOM 523 CD1 LEU A 35 -2.192 4.316 -0.891 1.00 0.00 C ATOM 524 CD2 LEU A 35 -0.548 2.562 -0.259 1.00 0.00 C ATOM 0 H LEU A 35 -2.948 2.777 2.827 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.203 2.578 2.306 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -2.179 4.814 1.768 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.517 4.844 1.211 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.568 2.718 0.499 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.474 3.729 -1.765 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -3.048 4.902 -0.556 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.374 4.987 -1.153 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.835 1.991 -1.142 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.272 3.234 -0.512 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.228 1.878 0.527 1.00 0.00 H new ATOM 536 N THR A 36 -1.102 4.726 4.670 1.00 0.00 N ATOM 537 CA THR A 36 -0.519 5.536 5.730 1.00 0.00 C ATOM 538 C THR A 36 0.433 4.677 6.565 1.00 0.00 C ATOM 539 O THR A 36 1.560 5.105 6.794 1.00 0.00 O ATOM 540 CB THR A 36 -1.580 6.241 6.588 1.00 0.00 C ATOM 541 OG1 THR A 36 -2.578 6.847 5.782 1.00 0.00 O ATOM 542 CG2 THR A 36 -0.927 7.384 7.363 1.00 0.00 C ATOM 0 H THR A 36 -2.113 4.604 4.721 1.00 0.00 H new ATOM 0 HA THR A 36 0.054 6.341 5.270 1.00 0.00 H new ATOM 0 HB THR A 36 -2.017 5.486 7.241 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.296 6.203 5.611 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.678 7.886 7.973 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.143 6.986 8.008 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.493 8.097 6.662 1.00 0.00 H new ATOM 550 N GLN A 37 0.041 3.458 6.959 1.00 0.00 N ATOM 551 CA GLN A 37 0.946 2.595 7.706 1.00 0.00 C ATOM 552 C GLN A 37 2.162 2.198 6.875 1.00 0.00 C ATOM 553 O GLN A 37 3.278 2.286 7.374 1.00 0.00 O ATOM 554 CB GLN A 37 0.213 1.369 8.269 1.00 0.00 C ATOM 555 CG GLN A 37 -0.577 1.807 9.513 1.00 0.00 C ATOM 556 CD GLN A 37 -0.807 0.660 10.481 1.00 0.00 C ATOM 557 OE1 GLN A 37 0.019 0.394 11.354 1.00 0.00 O ATOM 558 NE2 GLN A 37 -1.922 -0.035 10.355 1.00 0.00 N ATOM 0 H GLN A 37 -0.879 3.059 6.774 1.00 0.00 H new ATOM 0 HA GLN A 37 1.317 3.168 8.556 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -0.460 0.952 7.520 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.926 0.586 8.528 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.037 2.606 10.021 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -1.538 2.218 9.205 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -2.592 0.204 9.624 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -2.114 -0.811 10.989 1.00 0.00 H new ATOM 567 N LEU A 38 1.982 1.821 5.606 1.00 0.00 N ATOM 568 CA LEU A 38 3.102 1.454 4.741 1.00 0.00 C ATOM 569 C LEU A 38 4.088 2.615 4.585 1.00 0.00 C ATOM 570 O LEU A 38 5.302 2.407 4.606 1.00 0.00 O ATOM 571 CB LEU A 38 2.588 0.995 3.369 1.00 0.00 C ATOM 572 CG LEU A 38 1.908 -0.387 3.388 1.00 0.00 C ATOM 573 CD1 LEU A 38 1.033 -0.540 2.140 1.00 0.00 C ATOM 574 CD2 LEU A 38 2.934 -1.525 3.441 1.00 0.00 C ATOM 0 H LEU A 38 1.069 1.763 5.156 1.00 0.00 H new ATOM 0 HA LEU A 38 3.634 0.627 5.211 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.880 1.733 2.992 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.423 0.969 2.669 1.00 0.00 H new ATOM 0 HG LEU A 38 1.296 -0.449 4.288 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.551 -1.517 2.151 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.272 0.240 2.131 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.653 -0.452 1.248 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.414 -2.483 3.453 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.580 -1.474 2.565 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.538 -1.429 4.343 1.00 0.00 H new ATOM 586 N LYS A 39 3.568 3.834 4.438 1.00 0.00 N ATOM 587 CA LYS A 39 4.343 5.065 4.417 1.00 0.00 C ATOM 588 C LYS A 39 5.093 5.229 5.727 1.00 0.00 C ATOM 589 O LYS A 39 6.320 5.266 5.712 1.00 0.00 O ATOM 590 CB LYS A 39 3.411 6.229 4.090 1.00 0.00 C ATOM 591 CG LYS A 39 4.121 7.583 4.121 1.00 0.00 C ATOM 592 CD LYS A 39 3.373 8.570 3.218 1.00 0.00 C ATOM 593 CE LYS A 39 3.196 9.937 3.871 1.00 0.00 C ATOM 594 NZ LYS A 39 4.436 10.730 3.902 1.00 0.00 N ATOM 0 H LYS A 39 2.566 3.992 4.327 1.00 0.00 H new ATOM 0 HA LYS A 39 5.105 5.036 3.639 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.976 6.074 3.102 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.587 6.240 4.803 1.00 0.00 H new ATOM 0 HG2 LYS A 39 4.158 7.963 5.142 1.00 0.00 H new ATOM 0 HG3 LYS A 39 5.152 7.474 3.784 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.918 8.686 2.281 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.394 8.160 2.969 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.430 10.494 3.331 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.833 9.802 4.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 4.251 11.647 4.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 5.163 10.217 4.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 4.772 10.888 2.930 1.00 0.00 H new ATOM 608 N ALA A 40 4.377 5.295 6.850 1.00 0.00 N ATOM 609 CA ALA A 40 4.956 5.529 8.164 1.00 0.00 C ATOM 610 C ALA A 40 6.010 4.480 8.522 1.00 0.00 C ATOM 611 O ALA A 40 6.959 4.792 9.232 1.00 0.00 O ATOM 612 CB ALA A 40 3.853 5.531 9.227 1.00 0.00 C ATOM 0 H ALA A 40 3.363 5.185 6.867 1.00 0.00 H new ATOM 0 HA ALA A 40 5.449 6.501 8.135 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.294 5.707 10.208 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.135 6.321 9.005 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.344 4.567 9.225 1.00 0.00 H new ATOM 618 N TRP A 41 5.872 3.244 8.041 1.00 0.00 N ATOM 619 CA TRP A 41 6.844 2.194 8.262 1.00 0.00 C ATOM 620 C TRP A 41 8.092 2.371 7.409 1.00 0.00 C ATOM 621 O TRP A 41 9.184 2.159 7.930 1.00 0.00 O ATOM 622 CB TRP A 41 6.182 0.845 8.013 1.00 0.00 C ATOM 623 CG TRP A 41 5.219 0.392 9.066 1.00 0.00 C ATOM 624 CD1 TRP A 41 5.282 0.655 10.392 1.00 0.00 C ATOM 625 CD2 TRP A 41 4.044 -0.444 8.883 1.00 0.00 C ATOM 626 NE1 TRP A 41 4.275 -0.024 11.040 1.00 0.00 N ATOM 627 CE2 TRP A 41 3.460 -0.688 10.157 1.00 0.00 C ATOM 628 CE3 TRP A 41 3.415 -1.024 7.765 1.00 0.00 C ATOM 629 CZ2 TRP A 41 2.313 -1.469 10.319 1.00 0.00 C ATOM 630 CZ3 TRP A 41 2.260 -1.811 7.909 1.00 0.00 C ATOM 631 CH2 TRP A 41 1.707 -2.027 9.185 1.00 0.00 C ATOM 0 H TRP A 41 5.071 2.949 7.482 1.00 0.00 H new ATOM 0 HA TRP A 41 7.182 2.246 9.297 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.655 0.889 7.060 1.00 0.00 H new ATOM 0 HB3 TRP A 41 6.962 0.091 7.911 1.00 0.00 H new ATOM 0 HD1 TRP A 41 6.009 1.297 10.867 1.00 0.00 H new ATOM 0 HE1 TRP A 41 4.150 -0.033 12.052 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.827 -0.861 6.780 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 1.900 -1.640 11.302 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.796 -2.251 7.039 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.813 -2.624 9.291 1.00 0.00 H new ATOM 642 N SER A 42 7.968 2.767 6.137 1.00 0.00 N ATOM 643 CA SER A 42 9.162 3.086 5.365 1.00 0.00 C ATOM 644 C SER A 42 9.859 4.301 5.978 1.00 0.00 C ATOM 645 O SER A 42 11.088 4.349 6.016 1.00 0.00 O ATOM 646 CB SER A 42 8.827 3.363 3.899 1.00 0.00 C ATOM 647 OG SER A 42 10.034 3.372 3.150 1.00 0.00 O ATOM 0 H SER A 42 7.084 2.870 5.639 1.00 0.00 H new ATOM 0 HA SER A 42 9.827 2.223 5.397 1.00 0.00 H new ATOM 0 HB2 SER A 42 8.150 2.600 3.515 1.00 0.00 H new ATOM 0 HB3 SER A 42 8.315 4.321 3.803 1.00 0.00 H new ATOM 0 HG SER A 42 9.833 3.547 2.207 1.00 0.00 H new ATOM 653 N ASP A 43 9.082 5.287 6.420 1.00 0.00 N ATOM 654 CA ASP A 43 9.545 6.491 7.094 1.00 0.00 C ATOM 655 C ASP A 43 10.328 6.082 8.341 1.00 0.00 C ATOM 656 O ASP A 43 11.487 6.458 8.493 1.00 0.00 O ATOM 657 CB ASP A 43 8.327 7.378 7.395 1.00 0.00 C ATOM 658 CG ASP A 43 8.679 8.792 7.846 1.00 0.00 C ATOM 659 OD1 ASP A 43 9.461 8.929 8.809 1.00 0.00 O ATOM 660 OD2 ASP A 43 8.085 9.745 7.281 1.00 0.00 O ATOM 0 H ASP A 43 8.068 5.265 6.312 1.00 0.00 H new ATOM 0 HA ASP A 43 10.222 7.077 6.473 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.706 7.438 6.501 1.00 0.00 H new ATOM 0 HB3 ASP A 43 7.727 6.901 8.169 1.00 0.00 H new ATOM 665 N ALA A 44 9.744 5.213 9.172 1.00 0.00 N ATOM 666 CA ALA A 44 10.342 4.605 10.356 1.00 0.00 C ATOM 667 C ALA A 44 11.410 3.535 10.064 1.00 0.00 C ATOM 668 O ALA A 44 11.771 2.808 10.991 1.00 0.00 O ATOM 669 CB ALA A 44 9.230 4.023 11.241 1.00 0.00 C ATOM 0 H ALA A 44 8.785 4.899 9.024 1.00 0.00 H new ATOM 0 HA ALA A 44 10.876 5.403 10.872 1.00 0.00 H new ATOM 0 HB1 ALA A 44 9.671 3.567 12.127 1.00 0.00 H new ATOM 0 HB2 ALA A 44 8.551 4.820 11.543 1.00 0.00 H new ATOM 0 HB3 ALA A 44 8.678 3.268 10.682 1.00 0.00 H new ATOM 675 N GLU A 45 11.938 3.445 8.841 1.00 0.00 N ATOM 676 CA GLU A 45 13.063 2.594 8.444 1.00 0.00 C ATOM 677 C GLU A 45 12.787 1.081 8.528 1.00 0.00 C ATOM 678 O GLU A 45 13.722 0.288 8.382 1.00 0.00 O ATOM 679 CB GLU A 45 14.359 3.022 9.183 1.00 0.00 C ATOM 680 CG GLU A 45 15.041 4.249 8.560 1.00 0.00 C ATOM 681 CD GLU A 45 15.662 3.987 7.179 1.00 0.00 C ATOM 682 OE1 GLU A 45 15.595 2.856 6.643 1.00 0.00 O ATOM 683 OE2 GLU A 45 16.206 4.955 6.598 1.00 0.00 O ATOM 0 H GLU A 45 11.574 3.992 8.061 1.00 0.00 H new ATOM 0 HA GLU A 45 13.212 2.761 7.377 1.00 0.00 H new ATOM 0 HB2 GLU A 45 14.120 3.238 10.224 1.00 0.00 H new ATOM 0 HB3 GLU A 45 15.060 2.187 9.184 1.00 0.00 H new ATOM 0 HG2 GLU A 45 14.309 5.052 8.471 1.00 0.00 H new ATOM 0 HG3 GLU A 45 15.820 4.601 9.236 1.00 0.00 H new ATOM 690 N TYR A 46 11.529 0.646 8.684 1.00 0.00 N ATOM 691 CA TYR A 46 11.156 -0.772 8.738 1.00 0.00 C ATOM 692 C TYR A 46 11.198 -1.480 7.379 1.00 0.00 C ATOM 693 O TYR A 46 11.069 -2.707 7.346 1.00 0.00 O ATOM 694 CB TYR A 46 9.742 -0.934 9.322 1.00 0.00 C ATOM 695 CG TYR A 46 9.627 -0.714 10.814 1.00 0.00 C ATOM 696 CD1 TYR A 46 10.376 -1.507 11.702 1.00 0.00 C ATOM 697 CD2 TYR A 46 8.748 0.258 11.317 1.00 0.00 C ATOM 698 CE1 TYR A 46 10.273 -1.307 13.087 1.00 0.00 C ATOM 699 CE2 TYR A 46 8.621 0.455 12.702 1.00 0.00 C ATOM 700 CZ TYR A 46 9.398 -0.322 13.588 1.00 0.00 C ATOM 701 OH TYR A 46 9.413 -0.021 14.909 1.00 0.00 O ATOM 0 H TYR A 46 10.733 1.277 8.777 1.00 0.00 H new ATOM 0 HA TYR A 46 11.905 -1.241 9.377 1.00 0.00 H new ATOM 0 HB2 TYR A 46 9.076 -0.235 8.816 1.00 0.00 H new ATOM 0 HB3 TYR A 46 9.385 -1.938 9.091 1.00 0.00 H new ATOM 0 HD1 TYR A 46 11.033 -2.273 11.316 1.00 0.00 H new ATOM 0 HD2 TYR A 46 8.165 0.859 10.634 1.00 0.00 H new ATOM 0 HE1 TYR A 46 10.862 -1.905 13.766 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.934 1.195 13.086 1.00 0.00 H new ATOM 0 HH TYR A 46 8.752 0.679 15.093 1.00 0.00 H new ATOM 711 N PHE A 47 11.360 -0.761 6.261 1.00 0.00 N ATOM 712 CA PHE A 47 11.293 -1.327 4.912 1.00 0.00 C ATOM 713 C PHE A 47 12.596 -1.083 4.149 1.00 0.00 C ATOM 714 O PHE A 47 13.598 -0.684 4.736 1.00 0.00 O ATOM 715 CB PHE A 47 10.035 -0.814 4.190 1.00 0.00 C ATOM 716 CG PHE A 47 8.699 -1.256 4.771 1.00 0.00 C ATOM 717 CD1 PHE A 47 8.537 -2.496 5.429 1.00 0.00 C ATOM 718 CD2 PHE A 47 7.572 -0.440 4.584 1.00 0.00 C ATOM 719 CE1 PHE A 47 7.274 -2.906 5.884 1.00 0.00 C ATOM 720 CE2 PHE A 47 6.309 -0.863 5.016 1.00 0.00 C ATOM 721 CZ PHE A 47 6.153 -2.097 5.666 1.00 0.00 C ATOM 0 H PHE A 47 11.543 0.242 6.270 1.00 0.00 H new ATOM 0 HA PHE A 47 11.194 -2.411 4.970 1.00 0.00 H new ATOM 0 HB2 PHE A 47 10.063 0.276 4.186 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.081 -1.138 3.150 1.00 0.00 H new ATOM 0 HD1 PHE A 47 9.394 -3.135 5.583 1.00 0.00 H new ATOM 0 HD2 PHE A 47 7.680 0.521 4.103 1.00 0.00 H new ATOM 0 HE1 PHE A 47 7.167 -3.847 6.403 1.00 0.00 H new ATOM 0 HE2 PHE A 47 5.447 -0.234 4.848 1.00 0.00 H new ATOM 0 HZ PHE A 47 5.176 -2.420 5.995 1.00 0.00 H new ATOM 731 N THR A 48 12.630 -1.427 2.860 1.00 0.00 N ATOM 732 CA THR A 48 13.861 -1.503 2.081 1.00 0.00 C ATOM 733 C THR A 48 13.711 -0.711 0.779 1.00 0.00 C ATOM 734 O THR A 48 12.596 -0.329 0.403 1.00 0.00 O ATOM 735 CB THR A 48 14.230 -2.986 1.851 1.00 0.00 C ATOM 736 OG1 THR A 48 13.257 -3.669 1.076 1.00 0.00 O ATOM 737 CG2 THR A 48 14.399 -3.750 3.168 1.00 0.00 C ATOM 0 H THR A 48 11.794 -1.662 2.325 1.00 0.00 H new ATOM 0 HA THR A 48 14.686 -1.045 2.627 1.00 0.00 H new ATOM 0 HB THR A 48 15.178 -2.962 1.313 1.00 0.00 H new ATOM 0 HG1 THR A 48 13.532 -4.602 0.954 1.00 0.00 H new ATOM 0 HG21 THR A 48 14.658 -4.787 2.956 1.00 0.00 H new ATOM 0 HG22 THR A 48 15.194 -3.290 3.756 1.00 0.00 H new ATOM 0 HG23 THR A 48 13.466 -3.716 3.730 1.00 0.00 H new ATOM 745 N LYS A 49 14.822 -0.483 0.065 1.00 0.00 N ATOM 746 CA LYS A 49 14.812 0.219 -1.222 1.00 0.00 C ATOM 747 C LYS A 49 14.020 -0.544 -2.287 1.00 0.00 C ATOM 748 O LYS A 49 13.464 0.036 -3.223 1.00 0.00 O ATOM 749 CB LYS A 49 16.246 0.477 -1.704 1.00 0.00 C ATOM 750 CG LYS A 49 17.045 1.414 -0.780 1.00 0.00 C ATOM 751 CD LYS A 49 16.607 2.883 -0.875 1.00 0.00 C ATOM 752 CE LYS A 49 17.458 3.724 0.081 1.00 0.00 C ATOM 753 NZ LYS A 49 17.232 5.174 -0.076 1.00 0.00 N ATOM 0 H LYS A 49 15.751 -0.780 0.364 1.00 0.00 H new ATOM 0 HA LYS A 49 14.311 1.175 -1.066 1.00 0.00 H new ATOM 0 HB2 LYS A 49 16.771 -0.475 -1.784 1.00 0.00 H new ATOM 0 HB3 LYS A 49 16.213 0.908 -2.705 1.00 0.00 H new ATOM 0 HG2 LYS A 49 16.936 1.076 0.250 1.00 0.00 H new ATOM 0 HG3 LYS A 49 18.104 1.341 -1.029 1.00 0.00 H new ATOM 0 HD2 LYS A 49 16.722 3.244 -1.897 1.00 0.00 H new ATOM 0 HD3 LYS A 49 15.551 2.978 -0.620 1.00 0.00 H new ATOM 0 HE2 LYS A 49 17.235 3.435 1.108 1.00 0.00 H new ATOM 0 HE3 LYS A 49 18.512 3.505 -0.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 17.833 5.694 0.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 17.470 5.459 -1.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 16.233 5.392 0.114 1.00 0.00 H new ATOM 767 N GLN A 50 13.940 -1.865 -2.148 1.00 0.00 N ATOM 768 CA GLN A 50 13.320 -2.755 -3.121 1.00 0.00 C ATOM 769 C GLN A 50 12.005 -3.302 -2.572 1.00 0.00 C ATOM 770 O GLN A 50 11.602 -4.410 -2.911 1.00 0.00 O ATOM 771 CB GLN A 50 14.319 -3.847 -3.522 1.00 0.00 C ATOM 772 CG GLN A 50 15.549 -3.220 -4.185 1.00 0.00 C ATOM 773 CD GLN A 50 16.547 -4.267 -4.639 1.00 0.00 C ATOM 774 OE1 GLN A 50 16.585 -4.639 -5.807 1.00 0.00 O ATOM 775 NE2 GLN A 50 17.344 -4.801 -3.729 1.00 0.00 N ATOM 0 H GLN A 50 14.314 -2.356 -1.336 1.00 0.00 H new ATOM 0 HA GLN A 50 13.064 -2.210 -4.030 1.00 0.00 H new ATOM 0 HB2 GLN A 50 14.621 -4.415 -2.642 1.00 0.00 H new ATOM 0 HB3 GLN A 50 13.845 -4.549 -4.208 1.00 0.00 H new ATOM 0 HG2 GLN A 50 15.234 -2.624 -5.042 1.00 0.00 H new ATOM 0 HG3 GLN A 50 16.032 -2.540 -3.483 1.00 0.00 H new ATOM 0 HE21 GLN A 50 17.300 -4.481 -2.762 1.00 0.00 H new ATOM 0 HE22 GLN A 50 18.003 -5.533 -3.994 1.00 0.00 H new ATOM 784 N PHE A 51 11.334 -2.546 -1.702 1.00 0.00 N ATOM 785 CA PHE A 51 10.011 -2.901 -1.225 1.00 0.00 C ATOM 786 C PHE A 51 8.975 -2.524 -2.284 1.00 0.00 C ATOM 787 O PHE A 51 9.060 -1.448 -2.892 1.00 0.00 O ATOM 788 CB PHE A 51 9.763 -2.164 0.097 1.00 0.00 C ATOM 789 CG PHE A 51 8.727 -2.816 0.983 1.00 0.00 C ATOM 790 CD1 PHE A 51 7.356 -2.566 0.791 1.00 0.00 C ATOM 791 CD2 PHE A 51 9.142 -3.678 2.014 1.00 0.00 C ATOM 792 CE1 PHE A 51 6.410 -3.127 1.664 1.00 0.00 C ATOM 793 CE2 PHE A 51 8.195 -4.260 2.871 1.00 0.00 C ATOM 794 CZ PHE A 51 6.836 -3.951 2.715 1.00 0.00 C ATOM 0 H PHE A 51 11.697 -1.675 -1.314 1.00 0.00 H new ATOM 0 HA PHE A 51 9.931 -3.974 -1.049 1.00 0.00 H new ATOM 0 HB2 PHE A 51 10.703 -2.097 0.645 1.00 0.00 H new ATOM 0 HB3 PHE A 51 9.448 -1.144 -0.122 1.00 0.00 H new ATOM 0 HD1 PHE A 51 7.031 -1.942 -0.028 1.00 0.00 H new ATOM 0 HD2 PHE A 51 10.192 -3.893 2.147 1.00 0.00 H new ATOM 0 HE1 PHE A 51 5.358 -2.924 1.526 1.00 0.00 H new ATOM 0 HE2 PHE A 51 8.511 -4.942 3.646 1.00 0.00 H new ATOM 0 HZ PHE A 51 6.112 -4.351 3.410 1.00 0.00 H new ATOM 804 N ARG A 52 7.975 -3.380 -2.494 1.00 0.00 N ATOM 805 CA ARG A 52 6.858 -3.154 -3.400 1.00 0.00 C ATOM 806 C ARG A 52 5.547 -3.496 -2.718 1.00 0.00 C ATOM 807 O ARG A 52 5.552 -4.324 -1.804 1.00 0.00 O ATOM 808 CB ARG A 52 7.021 -4.043 -4.639 1.00 0.00 C ATOM 809 CG ARG A 52 8.213 -3.653 -5.517 1.00 0.00 C ATOM 810 CD ARG A 52 9.384 -4.604 -5.299 1.00 0.00 C ATOM 811 NE ARG A 52 10.449 -4.422 -6.296 1.00 0.00 N ATOM 812 CZ ARG A 52 11.532 -5.195 -6.413 1.00 0.00 C ATOM 813 NH1 ARG A 52 11.765 -6.183 -5.555 1.00 0.00 N ATOM 814 NH2 ARG A 52 12.378 -4.950 -7.398 1.00 0.00 N ATOM 0 H ARG A 52 7.922 -4.281 -2.019 1.00 0.00 H new ATOM 0 HA ARG A 52 6.848 -2.103 -3.689 1.00 0.00 H new ATOM 0 HB2 ARG A 52 7.138 -5.079 -4.320 1.00 0.00 H new ATOM 0 HB3 ARG A 52 6.109 -3.994 -5.235 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.917 -3.668 -6.566 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.520 -2.633 -5.287 1.00 0.00 H new ATOM 0 HD2 ARG A 52 9.794 -4.448 -4.301 1.00 0.00 H new ATOM 0 HD3 ARG A 52 9.025 -5.632 -5.339 1.00 0.00 H new ATOM 0 HE ARG A 52 10.353 -3.645 -6.949 1.00 0.00 H new ATOM 0 HH11 ARG A 52 11.112 -6.361 -4.792 1.00 0.00 H new ATOM 0 HH12 ARG A 52 12.597 -6.764 -5.659 1.00 0.00 H new ATOM 0 HH21 ARG A 52 12.197 -4.185 -8.048 1.00 0.00 H new ATOM 0 HH22 ARG A 52 13.212 -5.526 -7.509 1.00 0.00 H new ATOM 828 N VAL A 53 4.435 -2.955 -3.205 1.00 0.00 N ATOM 829 CA VAL A 53 3.101 -3.348 -2.785 1.00 0.00 C ATOM 830 C VAL A 53 2.204 -3.545 -4.005 1.00 0.00 C ATOM 831 O VAL A 53 2.488 -2.998 -5.074 1.00 0.00 O ATOM 832 CB VAL A 53 2.524 -2.351 -1.756 1.00 0.00 C ATOM 833 CG1 VAL A 53 3.352 -2.389 -0.462 1.00 0.00 C ATOM 834 CG2 VAL A 53 2.393 -0.874 -2.134 1.00 0.00 C ATOM 0 H VAL A 53 4.439 -2.221 -3.913 1.00 0.00 H new ATOM 0 HA VAL A 53 3.153 -4.308 -2.271 1.00 0.00 H new ATOM 0 HB VAL A 53 1.501 -2.716 -1.668 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.937 -1.682 0.257 1.00 0.00 H new ATOM 0 HG12 VAL A 53 3.323 -3.394 -0.041 1.00 0.00 H new ATOM 0 HG13 VAL A 53 4.384 -2.118 -0.683 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.971 -0.320 -1.296 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.377 -0.472 -2.376 1.00 0.00 H new ATOM 0 HG23 VAL A 53 1.738 -0.777 -3.000 1.00 0.00 H new ATOM 844 N TRP A 54 1.130 -4.317 -3.829 1.00 0.00 N ATOM 845 CA TRP A 54 0.053 -4.507 -4.793 1.00 0.00 C ATOM 846 C TRP A 54 -1.272 -4.445 -4.041 1.00 0.00 C ATOM 847 O TRP A 54 -1.293 -4.694 -2.832 1.00 0.00 O ATOM 848 CB TRP A 54 0.219 -5.841 -5.537 1.00 0.00 C ATOM 849 CG TRP A 54 0.153 -7.120 -4.754 1.00 0.00 C ATOM 850 CD1 TRP A 54 -0.871 -7.993 -4.823 1.00 0.00 C ATOM 851 CD2 TRP A 54 1.153 -7.759 -3.903 1.00 0.00 C ATOM 852 NE1 TRP A 54 -0.597 -9.113 -4.060 1.00 0.00 N ATOM 853 CE2 TRP A 54 0.631 -9.006 -3.440 1.00 0.00 C ATOM 854 CE3 TRP A 54 2.472 -7.446 -3.521 1.00 0.00 C ATOM 855 CZ2 TRP A 54 1.361 -9.853 -2.588 1.00 0.00 C ATOM 856 CZ3 TRP A 54 3.228 -8.331 -2.735 1.00 0.00 C ATOM 857 CH2 TRP A 54 2.673 -9.521 -2.239 1.00 0.00 C ATOM 0 H TRP A 54 0.984 -4.849 -2.971 1.00 0.00 H new ATOM 0 HA TRP A 54 0.078 -3.721 -5.548 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -0.550 -5.886 -6.308 1.00 0.00 H new ATOM 0 HB3 TRP A 54 1.182 -5.816 -6.048 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -1.776 -7.840 -5.392 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -1.221 -9.914 -3.967 1.00 0.00 H new ATOM 0 HE3 TRP A 54 2.909 -6.510 -3.838 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.910 -10.756 -2.205 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.256 -8.091 -2.508 1.00 0.00 H new ATOM 0 HH2 TRP A 54 3.251 -10.170 -1.598 1.00 0.00 H new ATOM 868 N MET A 55 -2.369 -4.098 -4.713 1.00 0.00 N ATOM 869 CA MET A 55 -3.677 -4.046 -4.063 1.00 0.00 C ATOM 870 C MET A 55 -4.278 -5.446 -3.915 1.00 0.00 C ATOM 871 O MET A 55 -3.832 -6.403 -4.563 1.00 0.00 O ATOM 872 CB MET A 55 -4.619 -3.092 -4.808 1.00 0.00 C ATOM 873 CG MET A 55 -4.316 -1.644 -4.420 1.00 0.00 C ATOM 874 SD MET A 55 -5.500 -0.443 -5.087 1.00 0.00 S ATOM 875 CE MET A 55 -4.670 -0.017 -6.639 1.00 0.00 C ATOM 0 H MET A 55 -2.378 -3.850 -5.702 1.00 0.00 H new ATOM 0 HA MET A 55 -3.542 -3.650 -3.057 1.00 0.00 H new ATOM 0 HB2 MET A 55 -4.502 -3.220 -5.884 1.00 0.00 H new ATOM 0 HB3 MET A 55 -5.655 -3.331 -4.569 1.00 0.00 H new ATOM 0 HG2 MET A 55 -4.305 -1.564 -3.333 1.00 0.00 H new ATOM 0 HG3 MET A 55 -3.316 -1.386 -4.769 1.00 0.00 H new ATOM 0 HE1 MET A 55 -5.407 0.335 -7.361 1.00 0.00 H new ATOM 0 HE2 MET A 55 -3.937 0.769 -6.456 1.00 0.00 H new ATOM 0 HE3 MET A 55 -4.166 -0.898 -7.036 1.00 0.00 H new ATOM 885 N THR A 56 -5.309 -5.589 -3.074 1.00 0.00 N ATOM 886 CA THR A 56 -6.081 -6.815 -3.023 1.00 0.00 C ATOM 887 C THR A 56 -6.679 -7.078 -4.413 1.00 0.00 C ATOM 888 O THR A 56 -6.912 -6.146 -5.186 1.00 0.00 O ATOM 889 CB THR A 56 -7.108 -6.780 -1.874 1.00 0.00 C ATOM 890 OG1 THR A 56 -8.352 -6.191 -2.207 1.00 0.00 O ATOM 891 CG2 THR A 56 -6.602 -6.127 -0.585 1.00 0.00 C ATOM 0 H THR A 56 -5.620 -4.867 -2.424 1.00 0.00 H new ATOM 0 HA THR A 56 -5.443 -7.666 -2.785 1.00 0.00 H new ATOM 0 HB THR A 56 -7.262 -7.844 -1.694 1.00 0.00 H new ATOM 0 HG1 THR A 56 -8.943 -6.211 -1.425 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.391 -6.147 0.167 1.00 0.00 H new ATOM 0 HG22 THR A 56 -5.735 -6.674 -0.216 1.00 0.00 H new ATOM 0 HG23 THR A 56 -6.320 -5.094 -0.787 1.00 0.00 H new ATOM 899 N GLY A 57 -6.876 -8.343 -4.765 1.00 0.00 N ATOM 900 CA GLY A 57 -7.419 -8.748 -6.047 1.00 0.00 C ATOM 901 C GLY A 57 -6.466 -8.610 -7.238 1.00 0.00 C ATOM 902 O GLY A 57 -6.689 -9.296 -8.235 1.00 0.00 O ATOM 0 H GLY A 57 -6.657 -9.128 -4.152 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -7.736 -9.789 -5.976 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -8.312 -8.156 -6.248 1.00 0.00 H new ATOM 906 N GLU A 58 -5.422 -7.777 -7.186 1.00 0.00 N ATOM 907 CA GLU A 58 -4.431 -7.652 -8.262 1.00 0.00 C ATOM 908 C GLU A 58 -3.479 -8.849 -8.243 1.00 0.00 C ATOM 909 O GLU A 58 -3.539 -9.704 -7.348 1.00 0.00 O ATOM 910 CB GLU A 58 -3.634 -6.339 -8.126 1.00 0.00 C ATOM 911 CG GLU A 58 -4.500 -5.097 -8.302 1.00 0.00 C ATOM 912 CD GLU A 58 -5.003 -4.807 -9.725 1.00 0.00 C ATOM 913 OE1 GLU A 58 -4.663 -5.560 -10.682 1.00 0.00 O ATOM 914 OE2 GLU A 58 -5.788 -3.857 -9.879 1.00 0.00 O ATOM 0 H GLU A 58 -5.239 -7.165 -6.391 1.00 0.00 H new ATOM 0 HA GLU A 58 -4.961 -7.633 -9.214 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -3.159 -6.308 -7.145 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -2.835 -6.327 -8.868 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -5.366 -5.189 -7.646 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -3.931 -4.233 -7.959 1.00 0.00 H new ATOM 921 N SER A 59 -2.597 -8.935 -9.230 1.00 0.00 N ATOM 922 CA SER A 59 -1.479 -9.856 -9.248 1.00 0.00 C ATOM 923 C SER A 59 -0.342 -9.303 -8.391 1.00 0.00 C ATOM 924 O SER A 59 -0.080 -8.102 -8.398 1.00 0.00 O ATOM 925 CB SER A 59 -1.022 -10.077 -10.701 1.00 0.00 C ATOM 926 OG SER A 59 -1.551 -9.181 -11.673 1.00 0.00 O ATOM 0 H SER A 59 -2.645 -8.347 -10.062 1.00 0.00 H new ATOM 0 HA SER A 59 -1.782 -10.817 -8.831 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.066 -10.011 -10.731 1.00 0.00 H new ATOM 0 HB3 SER A 59 -1.288 -11.093 -10.992 1.00 0.00 H new ATOM 0 HG SER A 59 -1.195 -9.410 -12.557 1.00 0.00 H new ATOM 932 N MET A 60 0.379 -10.191 -7.707 1.00 0.00 N ATOM 933 CA MET A 60 1.586 -9.832 -6.980 1.00 0.00 C ATOM 934 C MET A 60 2.628 -9.278 -7.938 1.00 0.00 C ATOM 935 O MET A 60 3.349 -8.349 -7.601 1.00 0.00 O ATOM 936 CB MET A 60 2.148 -11.068 -6.280 1.00 0.00 C ATOM 937 CG MET A 60 3.387 -10.728 -5.448 1.00 0.00 C ATOM 938 SD MET A 60 4.330 -12.177 -4.895 1.00 0.00 S ATOM 939 CE MET A 60 3.131 -12.955 -3.776 1.00 0.00 C ATOM 0 H MET A 60 0.138 -11.180 -7.644 1.00 0.00 H new ATOM 0 HA MET A 60 1.340 -9.070 -6.240 1.00 0.00 H new ATOM 0 HB2 MET A 60 1.383 -11.501 -5.635 1.00 0.00 H new ATOM 0 HB3 MET A 60 2.404 -11.823 -7.023 1.00 0.00 H new ATOM 0 HG2 MET A 60 4.041 -10.085 -6.037 1.00 0.00 H new ATOM 0 HG3 MET A 60 3.078 -10.154 -4.574 1.00 0.00 H new ATOM 0 HE1 MET A 60 3.574 -13.063 -2.786 1.00 0.00 H new ATOM 0 HE2 MET A 60 2.239 -12.332 -3.709 1.00 0.00 H new ATOM 0 HE3 MET A 60 2.859 -13.938 -4.161 1.00 0.00 H new ATOM 949 N GLU A 61 2.760 -9.863 -9.121 1.00 0.00 N ATOM 950 CA GLU A 61 3.794 -9.446 -10.054 1.00 0.00 C ATOM 951 C GLU A 61 3.447 -8.105 -10.719 1.00 0.00 C ATOM 952 O GLU A 61 4.348 -7.440 -11.231 1.00 0.00 O ATOM 953 CB GLU A 61 4.111 -10.626 -10.989 1.00 0.00 C ATOM 954 CG GLU A 61 5.067 -11.553 -10.207 1.00 0.00 C ATOM 955 CD GLU A 61 5.437 -12.893 -10.847 1.00 0.00 C ATOM 956 OE1 GLU A 61 4.883 -13.287 -11.890 1.00 0.00 O ATOM 957 OE2 GLU A 61 6.263 -13.605 -10.215 1.00 0.00 O ATOM 0 H GLU A 61 2.167 -10.623 -9.454 1.00 0.00 H new ATOM 0 HA GLU A 61 4.729 -9.214 -9.544 1.00 0.00 H new ATOM 0 HB2 GLU A 61 3.200 -11.155 -11.270 1.00 0.00 H new ATOM 0 HB3 GLU A 61 4.575 -10.277 -11.912 1.00 0.00 H new ATOM 0 HG2 GLU A 61 5.990 -11.004 -10.021 1.00 0.00 H new ATOM 0 HG3 GLU A 61 4.616 -11.758 -9.236 1.00 0.00 H new ATOM 964 N SER A 62 2.200 -7.630 -10.593 1.00 0.00 N ATOM 965 CA SER A 62 1.787 -6.268 -10.924 1.00 0.00 C ATOM 966 C SER A 62 2.232 -5.255 -9.852 1.00 0.00 C ATOM 967 O SER A 62 1.974 -4.055 -10.007 1.00 0.00 O ATOM 968 CB SER A 62 0.258 -6.260 -11.092 1.00 0.00 C ATOM 969 OG SER A 62 -0.199 -5.228 -11.946 1.00 0.00 O ATOM 0 H SER A 62 1.431 -8.204 -10.247 1.00 0.00 H new ATOM 0 HA SER A 62 2.269 -5.961 -11.852 1.00 0.00 H new ATOM 0 HB2 SER A 62 -0.063 -7.222 -11.490 1.00 0.00 H new ATOM 0 HB3 SER A 62 -0.209 -6.148 -10.113 1.00 0.00 H new ATOM 0 HG SER A 62 -1.175 -5.271 -12.018 1.00 0.00 H new ATOM 975 N ALA A 63 2.870 -5.707 -8.759 1.00 0.00 N ATOM 976 CA ALA A 63 3.286 -4.846 -7.659 1.00 0.00 C ATOM 977 C ALA A 63 4.215 -3.743 -8.169 1.00 0.00 C ATOM 978 O ALA A 63 5.044 -3.956 -9.064 1.00 0.00 O ATOM 979 CB ALA A 63 3.979 -5.661 -6.554 1.00 0.00 C ATOM 0 H ALA A 63 3.109 -6.689 -8.621 1.00 0.00 H new ATOM 0 HA ALA A 63 2.395 -4.385 -7.233 1.00 0.00 H new ATOM 0 HB1 ALA A 63 4.280 -4.995 -5.745 1.00 0.00 H new ATOM 0 HB2 ALA A 63 3.289 -6.412 -6.169 1.00 0.00 H new ATOM 0 HB3 ALA A 63 4.860 -6.154 -6.964 1.00 0.00 H new ATOM 985 N VAL A 64 4.085 -2.573 -7.555 1.00 0.00 N ATOM 986 CA VAL A 64 4.767 -1.328 -7.893 1.00 0.00 C ATOM 987 C VAL A 64 5.767 -0.996 -6.782 1.00 0.00 C ATOM 988 O VAL A 64 5.667 -1.557 -5.693 1.00 0.00 O ATOM 989 CB VAL A 64 3.699 -0.228 -8.097 1.00 0.00 C ATOM 990 CG1 VAL A 64 3.041 -0.397 -9.472 1.00 0.00 C ATOM 991 CG2 VAL A 64 2.549 -0.222 -7.063 1.00 0.00 C ATOM 0 H VAL A 64 3.460 -2.461 -6.756 1.00 0.00 H new ATOM 0 HA VAL A 64 5.334 -1.412 -8.820 1.00 0.00 H new ATOM 0 HB VAL A 64 4.250 0.706 -7.987 1.00 0.00 H new ATOM 0 HG11 VAL A 64 2.289 0.379 -9.613 1.00 0.00 H new ATOM 0 HG12 VAL A 64 3.799 -0.314 -10.251 1.00 0.00 H new ATOM 0 HG13 VAL A 64 2.567 -1.377 -9.530 1.00 0.00 H new ATOM 0 HG21 VAL A 64 1.855 0.586 -7.295 1.00 0.00 H new ATOM 0 HG22 VAL A 64 2.021 -1.175 -7.100 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.959 -0.073 -6.064 1.00 0.00 H new ATOM 1001 N LEU A 65 6.724 -0.086 -6.982 1.00 0.00 N ATOM 1002 CA LEU A 65 7.635 0.365 -5.936 1.00 0.00 C ATOM 1003 C LEU A 65 6.852 1.119 -4.881 1.00 0.00 C ATOM 1004 O LEU A 65 6.014 1.967 -5.190 1.00 0.00 O ATOM 1005 CB LEU A 65 8.728 1.283 -6.500 1.00 0.00 C ATOM 1006 CG LEU A 65 9.921 0.508 -7.083 1.00 0.00 C ATOM 1007 CD1 LEU A 65 10.802 1.469 -7.886 1.00 0.00 C ATOM 1008 CD2 LEU A 65 10.757 -0.150 -5.971 1.00 0.00 C ATOM 0 H LEU A 65 6.887 0.360 -7.885 1.00 0.00 H new ATOM 0 HA LEU A 65 8.114 -0.513 -5.503 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.298 1.916 -7.277 1.00 0.00 H new ATOM 0 HB3 LEU A 65 9.083 1.945 -5.710 1.00 0.00 H new ATOM 0 HG LEU A 65 9.537 -0.281 -7.730 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.650 0.924 -8.302 1.00 0.00 H new ATOM 0 HD12 LEU A 65 10.219 1.906 -8.697 1.00 0.00 H new ATOM 0 HD13 LEU A 65 11.166 2.262 -7.232 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.593 -0.690 -6.416 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.138 0.619 -5.299 1.00 0.00 H new ATOM 0 HD23 LEU A 65 10.133 -0.845 -5.410 1.00 0.00 H new ATOM 1020 N LEU A 66 7.104 0.798 -3.616 1.00 0.00 N ATOM 1021 CA LEU A 66 6.459 1.495 -2.502 1.00 0.00 C ATOM 1022 C LEU A 66 6.773 2.995 -2.535 1.00 0.00 C ATOM 1023 O LEU A 66 5.931 3.793 -2.132 1.00 0.00 O ATOM 1024 CB LEU A 66 6.792 0.803 -1.168 1.00 0.00 C ATOM 1025 CG LEU A 66 6.269 1.552 0.075 1.00 0.00 C ATOM 1026 CD1 LEU A 66 4.740 1.650 0.079 1.00 0.00 C ATOM 1027 CD2 LEU A 66 6.714 0.858 1.364 1.00 0.00 C ATOM 0 H LEU A 66 7.750 0.060 -3.334 1.00 0.00 H new ATOM 0 HA LEU A 66 5.376 1.429 -2.608 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.371 -0.203 -1.177 1.00 0.00 H new ATOM 0 HB3 LEU A 66 7.874 0.695 -1.086 1.00 0.00 H new ATOM 0 HG LEU A 66 6.691 2.556 0.030 1.00 0.00 H new ATOM 0 HD11 LEU A 66 4.412 2.184 0.971 1.00 0.00 H new ATOM 0 HD12 LEU A 66 4.408 2.188 -0.809 1.00 0.00 H new ATOM 0 HD13 LEU A 66 4.311 0.648 0.078 1.00 0.00 H new ATOM 0 HD21 LEU A 66 6.331 1.408 2.224 1.00 0.00 H new ATOM 0 HD22 LEU A 66 6.325 -0.160 1.382 1.00 0.00 H new ATOM 0 HD23 LEU A 66 7.803 0.832 1.406 1.00 0.00 H new ATOM 1039 N THR A 67 7.915 3.417 -3.079 1.00 0.00 N ATOM 1040 CA THR A 67 8.231 4.835 -3.166 1.00 0.00 C ATOM 1041 C THR A 67 7.303 5.574 -4.129 1.00 0.00 C ATOM 1042 O THR A 67 6.881 6.691 -3.832 1.00 0.00 O ATOM 1043 CB THR A 67 9.684 5.027 -3.600 1.00 0.00 C ATOM 1044 OG1 THR A 67 10.013 4.183 -4.689 1.00 0.00 O ATOM 1045 CG2 THR A 67 10.635 4.694 -2.466 1.00 0.00 C ATOM 0 H THR A 67 8.630 2.798 -3.462 1.00 0.00 H new ATOM 0 HA THR A 67 8.084 5.259 -2.173 1.00 0.00 H new ATOM 0 HB THR A 67 9.786 6.072 -3.892 1.00 0.00 H new ATOM 0 HG1 THR A 67 10.947 4.329 -4.945 1.00 0.00 H new ATOM 0 HG21 THR A 67 11.663 4.838 -2.799 1.00 0.00 H new ATOM 0 HG22 THR A 67 10.433 5.348 -1.618 1.00 0.00 H new ATOM 0 HG23 THR A 67 10.493 3.656 -2.165 1.00 0.00 H new ATOM 1053 N ASP A 68 6.971 4.942 -5.257 1.00 0.00 N ATOM 1054 CA ASP A 68 6.064 5.475 -6.270 1.00 0.00 C ATOM 1055 C ASP A 68 4.720 5.700 -5.612 1.00 0.00 C ATOM 1056 O ASP A 68 4.169 6.793 -5.674 1.00 0.00 O ATOM 1057 CB ASP A 68 5.948 4.491 -7.450 1.00 0.00 C ATOM 1058 CG ASP A 68 7.133 4.562 -8.413 1.00 0.00 C ATOM 1059 OD1 ASP A 68 7.901 5.555 -8.395 1.00 0.00 O ATOM 1060 OD2 ASP A 68 7.357 3.577 -9.139 1.00 0.00 O ATOM 0 H ASP A 68 7.337 4.020 -5.495 1.00 0.00 H new ATOM 0 HA ASP A 68 6.441 6.416 -6.669 1.00 0.00 H new ATOM 0 HB2 ASP A 68 5.865 3.476 -7.061 1.00 0.00 H new ATOM 0 HB3 ASP A 68 5.029 4.699 -7.999 1.00 0.00 H new ATOM 1065 N VAL A 69 4.215 4.696 -4.903 1.00 0.00 N ATOM 1066 CA VAL A 69 2.954 4.787 -4.185 1.00 0.00 C ATOM 1067 C VAL A 69 3.020 5.889 -3.112 1.00 0.00 C ATOM 1068 O VAL A 69 2.080 6.670 -2.988 1.00 0.00 O ATOM 1069 CB VAL A 69 2.599 3.385 -3.665 1.00 0.00 C ATOM 1070 CG1 VAL A 69 1.302 3.376 -2.866 1.00 0.00 C ATOM 1071 CG2 VAL A 69 2.418 2.422 -4.849 1.00 0.00 C ATOM 0 H VAL A 69 4.675 3.790 -4.811 1.00 0.00 H new ATOM 0 HA VAL A 69 2.137 5.098 -4.836 1.00 0.00 H new ATOM 0 HB VAL A 69 3.418 3.075 -3.017 1.00 0.00 H new ATOM 0 HG11 VAL A 69 1.095 2.363 -2.520 1.00 0.00 H new ATOM 0 HG12 VAL A 69 1.399 4.040 -2.007 1.00 0.00 H new ATOM 0 HG13 VAL A 69 0.483 3.719 -3.498 1.00 0.00 H new ATOM 0 HG21 VAL A 69 2.166 1.429 -4.475 1.00 0.00 H new ATOM 0 HG22 VAL A 69 1.615 2.782 -5.492 1.00 0.00 H new ATOM 0 HG23 VAL A 69 3.344 2.370 -5.421 1.00 0.00 H new ATOM 1081 N LEU A 70 4.129 6.034 -2.380 1.00 0.00 N ATOM 1082 CA LEU A 70 4.359 7.121 -1.413 1.00 0.00 C ATOM 1083 C LEU A 70 4.425 8.514 -2.051 1.00 0.00 C ATOM 1084 O LEU A 70 4.314 9.509 -1.326 1.00 0.00 O ATOM 1085 CB LEU A 70 5.627 6.851 -0.599 1.00 0.00 C ATOM 1086 CG LEU A 70 5.413 6.096 0.724 1.00 0.00 C ATOM 1087 CD1 LEU A 70 4.270 5.085 0.713 1.00 0.00 C ATOM 1088 CD2 LEU A 70 6.720 5.401 1.066 1.00 0.00 C ATOM 0 H LEU A 70 4.913 5.385 -2.442 1.00 0.00 H new ATOM 0 HA LEU A 70 3.490 7.128 -0.756 1.00 0.00 H new ATOM 0 HB2 LEU A 70 6.320 6.279 -1.216 1.00 0.00 H new ATOM 0 HB3 LEU A 70 6.108 7.804 -0.380 1.00 0.00 H new ATOM 0 HG LEU A 70 5.121 6.831 1.474 1.00 0.00 H new ATOM 0 HD11 LEU A 70 4.199 4.605 1.689 1.00 0.00 H new ATOM 0 HD12 LEU A 70 3.334 5.597 0.491 1.00 0.00 H new ATOM 0 HD13 LEU A 70 4.460 4.330 -0.050 1.00 0.00 H new ATOM 0 HD21 LEU A 70 6.607 4.853 2.002 1.00 0.00 H new ATOM 0 HD22 LEU A 70 6.982 4.706 0.268 1.00 0.00 H new ATOM 0 HD23 LEU A 70 7.510 6.144 1.174 1.00 0.00 H new ATOM 1100 N ARG A 71 4.608 8.615 -3.371 1.00 0.00 N ATOM 1101 CA ARG A 71 4.425 9.848 -4.125 1.00 0.00 C ATOM 1102 C ARG A 71 2.973 9.976 -4.560 1.00 0.00 C ATOM 1103 O ARG A 71 2.370 11.022 -4.331 1.00 0.00 O ATOM 1104 CB ARG A 71 5.423 9.896 -5.294 1.00 0.00 C ATOM 1105 CG ARG A 71 5.159 11.111 -6.191 1.00 0.00 C ATOM 1106 CD ARG A 71 6.415 11.697 -6.838 1.00 0.00 C ATOM 1107 NE ARG A 71 7.321 12.322 -5.859 1.00 0.00 N ATOM 1108 CZ ARG A 71 7.277 13.569 -5.367 1.00 0.00 C ATOM 1109 NH1 ARG A 71 6.249 14.382 -5.605 1.00 0.00 N ATOM 1110 NH2 ARG A 71 8.306 13.990 -4.642 1.00 0.00 N ATOM 0 H ARG A 71 4.892 7.826 -3.951 1.00 0.00 H new ATOM 0 HA ARG A 71 4.638 10.714 -3.499 1.00 0.00 H new ATOM 0 HB2 ARG A 71 6.441 9.940 -4.907 1.00 0.00 H new ATOM 0 HB3 ARG A 71 5.345 8.981 -5.882 1.00 0.00 H new ATOM 0 HG2 ARG A 71 4.460 10.824 -6.976 1.00 0.00 H new ATOM 0 HG3 ARG A 71 4.673 11.887 -5.599 1.00 0.00 H new ATOM 0 HD2 ARG A 71 6.948 10.907 -7.367 1.00 0.00 H new ATOM 0 HD3 ARG A 71 6.123 12.439 -7.582 1.00 0.00 H new ATOM 0 HE ARG A 71 8.077 11.732 -5.511 1.00 0.00 H new ATOM 0 HH11 ARG A 71 5.467 14.061 -6.175 1.00 0.00 H new ATOM 0 HH12 ARG A 71 6.244 15.325 -5.217 1.00 0.00 H new ATOM 0 HH21 ARG A 71 9.099 13.371 -4.474 1.00 0.00 H new ATOM 0 HH22 ARG A 71 8.304 14.933 -4.253 1.00 0.00 H new ATOM 1124 N LEU A 72 2.409 8.933 -5.163 1.00 0.00 N ATOM 1125 CA LEU A 72 1.050 8.923 -5.699 1.00 0.00 C ATOM 1126 C LEU A 72 0.014 9.187 -4.600 1.00 0.00 C ATOM 1127 O LEU A 72 -1.070 9.698 -4.869 1.00 0.00 O ATOM 1128 CB LEU A 72 0.790 7.588 -6.420 1.00 0.00 C ATOM 1129 CG LEU A 72 1.676 7.404 -7.676 1.00 0.00 C ATOM 1130 CD1 LEU A 72 1.869 5.924 -8.025 1.00 0.00 C ATOM 1131 CD2 LEU A 72 1.104 8.149 -8.884 1.00 0.00 C ATOM 0 H LEU A 72 2.897 8.047 -5.296 1.00 0.00 H new ATOM 0 HA LEU A 72 0.949 9.732 -6.422 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.972 6.765 -5.729 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -0.259 7.535 -6.710 1.00 0.00 H new ATOM 0 HG LEU A 72 2.649 7.831 -7.432 1.00 0.00 H new ATOM 0 HD11 LEU A 72 2.496 5.838 -8.912 1.00 0.00 H new ATOM 0 HD12 LEU A 72 2.349 5.413 -7.190 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.899 5.467 -8.221 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.753 7.996 -9.746 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.108 7.768 -9.108 1.00 0.00 H new ATOM 0 HD23 LEU A 72 1.043 9.214 -8.659 1.00 0.00 H new ATOM 1143 N SER A 73 0.343 8.868 -3.350 1.00 0.00 N ATOM 1144 CA SER A 73 -0.465 9.145 -2.173 1.00 0.00 C ATOM 1145 C SER A 73 -0.192 10.576 -1.699 1.00 0.00 C ATOM 1146 O SER A 73 0.571 10.785 -0.748 1.00 0.00 O ATOM 1147 CB SER A 73 -0.168 8.079 -1.103 1.00 0.00 C ATOM 1148 OG SER A 73 -0.245 6.800 -1.681 1.00 0.00 O ATOM 0 H SER A 73 1.216 8.390 -3.125 1.00 0.00 H new ATOM 0 HA SER A 73 -1.530 9.086 -2.397 1.00 0.00 H new ATOM 0 HB2 SER A 73 0.824 8.239 -0.680 1.00 0.00 H new ATOM 0 HB3 SER A 73 -0.881 8.163 -0.283 1.00 0.00 H new ATOM 0 HG SER A 73 0.610 6.582 -2.107 1.00 0.00 H new