USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 300 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 22 THR OG1 : rot -80:sc= 0.00191 USER MOD Set 1.2: A 35 ASN : amide:sc= 0.334 K(o=0.34,f=-4!) USER MOD Set 2.1: A 13 CYS SG : rot -166:sc= -1.71! USER MOD Set 2.2: A 15 ASN : amide:sc= 0.313 K(o=-15,f=-17!) USER MOD Set 2.3: A 16 CYS SG : rot -121:sc= -9.24! USER MOD Set 2.4: A 34 CYS SG : rot -50:sc= -1.44! USER MOD Set 2.5: A 37 CYS SG : rot 64:sc= -2.91! USER MOD Single : A 12 SER OG : rot 180:sc= -0.111 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 THR OG1 : rot 160:sc= -1.11 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.00153 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -127:sc= 1.22 USER MOD Single : A 27 ASN : amide:sc= -1.62! C(o=-1.6!,f=-9.5!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl -118:sc= -0.0963 (180deg=-0.798) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 HIS : no HD1:sc= -0.0315 X(o=-0.032,f=0) USER MOD ----------------------------------------------------------------- ATOM 151 N LEU A 11 -14.731 3.154 2.918 1.00 44.31 N ATOM 152 CA LEU A 11 -13.468 2.470 3.267 1.00 5.35 C ATOM 153 C LEU A 11 -12.501 3.446 3.954 1.00 55.41 C ATOM 154 O LEU A 11 -12.690 4.668 3.919 1.00 70.11 O ATOM 155 CB LEU A 11 -12.779 1.883 1.989 1.00 34.31 C ATOM 156 CG LEU A 11 -13.500 0.702 1.265 1.00 52.51 C ATOM 157 CD1 LEU A 11 -12.707 0.263 0.012 1.00 4.43 C ATOM 158 CD2 LEU A 11 -13.725 -0.490 2.222 1.00 34.51 C ATOM 0 HA LEU A 11 -13.710 1.655 3.949 1.00 5.35 H new ATOM 0 HB2 LEU A 11 -12.654 2.693 1.271 1.00 34.31 H new ATOM 0 HB3 LEU A 11 -11.780 1.548 2.268 1.00 34.31 H new ATOM 0 HG LEU A 11 -14.479 1.055 0.943 1.00 52.51 H new ATOM 0 HD11 LEU A 11 -13.227 -0.561 -0.477 1.00 4.43 H new ATOM 0 HD12 LEU A 11 -12.625 1.102 -0.679 1.00 4.43 H new ATOM 0 HD13 LEU A 11 -11.710 -0.062 0.308 1.00 4.43 H new ATOM 0 HD21 LEU A 11 -14.229 -1.295 1.688 1.00 34.51 H new ATOM 0 HD22 LEU A 11 -12.764 -0.846 2.592 1.00 34.51 H new ATOM 0 HD23 LEU A 11 -14.342 -0.171 3.062 1.00 34.51 H new ATOM 170 N SER A 12 -11.467 2.885 4.581 1.00 54.23 N ATOM 171 CA SER A 12 -10.308 3.633 5.078 1.00 54.51 C ATOM 172 C SER A 12 -9.042 2.825 4.745 1.00 53.13 C ATOM 173 O SER A 12 -9.088 1.589 4.745 1.00 51.22 O ATOM 174 CB SER A 12 -10.414 3.880 6.601 1.00 1.32 C ATOM 175 OG SER A 12 -11.562 4.634 6.929 1.00 31.23 O ATOM 0 H SER A 12 -11.408 1.883 4.762 1.00 54.23 H new ATOM 0 HA SER A 12 -10.268 4.611 4.598 1.00 54.51 H new ATOM 0 HB2 SER A 12 -10.445 2.924 7.123 1.00 1.32 H new ATOM 0 HB3 SER A 12 -9.523 4.404 6.948 1.00 1.32 H new ATOM 0 HG SER A 12 -11.598 4.770 7.899 1.00 31.23 H new ATOM 181 N CYS A 13 -7.941 3.541 4.445 1.00 65.24 N ATOM 182 CA CYS A 13 -6.621 2.963 4.128 1.00 3.34 C ATOM 183 C CYS A 13 -6.142 2.032 5.248 1.00 42.11 C ATOM 184 O CYS A 13 -6.038 2.459 6.398 1.00 53.33 O ATOM 185 CB CYS A 13 -5.615 4.114 3.919 1.00 44.10 C ATOM 186 SG CYS A 13 -3.916 3.585 3.491 1.00 11.02 S ATOM 0 H CYS A 13 -7.945 4.561 4.416 1.00 65.24 H new ATOM 0 HA CYS A 13 -6.699 2.367 3.219 1.00 3.34 H new ATOM 0 HB2 CYS A 13 -5.988 4.764 3.127 1.00 44.10 H new ATOM 0 HB3 CYS A 13 -5.575 4.712 4.829 1.00 44.10 H new ATOM 0 HG CYS A 13 -3.103 4.592 3.618 1.00 11.02 H new ATOM 191 N ALA A 14 -5.882 0.757 4.923 1.00 4.00 N ATOM 192 CA ALA A 14 -5.360 -0.223 5.897 1.00 41.11 C ATOM 193 C ALA A 14 -3.833 -0.038 6.092 1.00 14.24 C ATOM 194 O ALA A 14 -3.032 -0.955 5.841 1.00 1.51 O ATOM 195 CB ALA A 14 -5.716 -1.639 5.440 1.00 20.44 C ATOM 0 H ALA A 14 -6.025 0.375 3.988 1.00 4.00 H new ATOM 0 HA ALA A 14 -5.825 -0.056 6.868 1.00 41.11 H new ATOM 0 HB1 ALA A 14 -5.330 -2.361 6.159 1.00 20.44 H new ATOM 0 HB2 ALA A 14 -6.799 -1.738 5.372 1.00 20.44 H new ATOM 0 HB3 ALA A 14 -5.272 -1.828 4.463 1.00 20.44 H new ATOM 201 N ASN A 15 -3.470 1.163 6.572 1.00 64.25 N ATOM 202 CA ASN A 15 -2.085 1.601 6.791 1.00 41.42 C ATOM 203 C ASN A 15 -2.115 2.986 7.455 1.00 44.15 C ATOM 204 O ASN A 15 -1.751 3.139 8.622 1.00 13.33 O ATOM 205 CB ASN A 15 -1.261 1.643 5.459 1.00 21.31 C ATOM 206 CG ASN A 15 0.146 2.233 5.641 1.00 54.12 C ATOM 207 OD1 ASN A 15 1.067 1.550 6.065 1.00 21.24 O ATOM 208 ND2 ASN A 15 0.317 3.500 5.298 1.00 72.30 N ATOM 0 H ASN A 15 -4.154 1.876 6.825 1.00 64.25 H new ATOM 0 HA ASN A 15 -1.586 0.881 7.439 1.00 41.42 H new ATOM 0 HB2 ASN A 15 -1.176 0.633 5.059 1.00 21.31 H new ATOM 0 HB3 ASN A 15 -1.804 2.234 4.721 1.00 21.31 H new ATOM 0 HD21 ASN A 15 1.237 3.932 5.384 1.00 72.30 H new ATOM 0 HD22 ASN A 15 -0.471 4.044 4.947 1.00 72.30 H new ATOM 215 N CYS A 16 -2.586 4.000 6.696 1.00 2.35 N ATOM 216 CA CYS A 16 -2.599 5.410 7.150 1.00 34.31 C ATOM 217 C CYS A 16 -3.993 5.836 7.645 1.00 11.14 C ATOM 218 O CYS A 16 -4.131 6.927 8.226 1.00 20.41 O ATOM 219 CB CYS A 16 -2.108 6.339 6.017 1.00 2.05 C ATOM 220 SG CYS A 16 -3.017 6.181 4.449 1.00 51.04 S ATOM 0 H CYS A 16 -2.965 3.867 5.759 1.00 2.35 H new ATOM 0 HA CYS A 16 -1.917 5.497 7.996 1.00 34.31 H new ATOM 0 HB2 CYS A 16 -2.178 7.372 6.358 1.00 2.05 H new ATOM 0 HB3 CYS A 16 -1.054 6.135 5.831 1.00 2.05 H new ATOM 0 HG CYS A 16 -2.193 5.845 3.502 1.00 51.04 H new ATOM 225 N GLN A 17 -5.014 4.975 7.391 1.00 45.42 N ATOM 226 CA GLN A 17 -6.408 5.124 7.900 1.00 1.03 C ATOM 227 C GLN A 17 -7.151 6.346 7.323 1.00 25.13 C ATOM 228 O GLN A 17 -8.223 6.710 7.816 1.00 35.33 O ATOM 229 CB GLN A 17 -6.438 5.089 9.459 1.00 3.13 C ATOM 230 CG GLN A 17 -5.922 3.758 10.047 1.00 21.12 C ATOM 231 CD GLN A 17 -5.858 3.744 11.575 1.00 73.54 C ATOM 232 OE1 GLN A 17 -6.820 3.371 12.252 1.00 31.10 O ATOM 233 NE2 GLN A 17 -4.727 4.151 12.125 1.00 60.52 N ATOM 0 H GLN A 17 -4.891 4.142 6.816 1.00 45.42 H new ATOM 0 HA GLN A 17 -6.966 4.262 7.534 1.00 1.03 H new ATOM 0 HB2 GLN A 17 -5.833 5.909 9.846 1.00 3.13 H new ATOM 0 HB3 GLN A 17 -7.459 5.258 9.800 1.00 3.13 H new ATOM 0 HG2 GLN A 17 -6.570 2.948 9.712 1.00 21.12 H new ATOM 0 HG3 GLN A 17 -4.928 3.557 9.649 1.00 21.12 H new ATOM 0 HE21 GLN A 17 -3.952 4.452 11.534 1.00 60.52 H new ATOM 0 HE22 GLN A 17 -4.629 4.164 13.140 1.00 60.52 H new ATOM 242 N THR A 18 -6.602 6.940 6.243 1.00 62.22 N ATOM 243 CA THR A 18 -7.242 8.054 5.534 1.00 72.20 C ATOM 244 C THR A 18 -8.401 7.521 4.664 1.00 75.14 C ATOM 245 O THR A 18 -8.292 6.448 4.049 1.00 20.22 O ATOM 246 CB THR A 18 -6.211 8.855 4.655 1.00 73.13 C ATOM 247 OG1 THR A 18 -6.825 10.041 4.151 1.00 72.45 O ATOM 248 CG2 THR A 18 -5.652 8.035 3.471 1.00 43.10 C ATOM 0 H THR A 18 -5.707 6.658 5.844 1.00 62.22 H new ATOM 0 HA THR A 18 -7.638 8.746 6.277 1.00 72.20 H new ATOM 0 HB THR A 18 -5.371 9.097 5.306 1.00 73.13 H new ATOM 0 HG1 THR A 18 -6.132 10.682 3.888 1.00 72.45 H new ATOM 0 HG21 THR A 18 -4.948 8.645 2.906 1.00 43.10 H new ATOM 0 HG22 THR A 18 -5.142 7.150 3.850 1.00 43.10 H new ATOM 0 HG23 THR A 18 -6.472 7.731 2.820 1.00 43.10 H new ATOM 256 N THR A 19 -9.511 8.258 4.647 1.00 52.15 N ATOM 257 CA THR A 19 -10.684 7.915 3.837 1.00 53.34 C ATOM 258 C THR A 19 -10.573 8.529 2.429 1.00 65.43 C ATOM 259 O THR A 19 -11.276 8.097 1.508 1.00 14.05 O ATOM 260 CB THR A 19 -11.992 8.390 4.553 1.00 12.43 C ATOM 261 OG1 THR A 19 -11.875 9.779 4.898 1.00 73.31 O ATOM 262 CG2 THR A 19 -12.269 7.575 5.837 1.00 44.10 C ATOM 0 H THR A 19 -9.624 9.111 5.194 1.00 52.15 H new ATOM 0 HA THR A 19 -10.726 6.831 3.726 1.00 53.34 H new ATOM 0 HB THR A 19 -12.822 8.236 3.863 1.00 12.43 H new ATOM 0 HG1 THR A 19 -12.695 10.075 5.345 1.00 73.31 H new ATOM 0 HG21 THR A 19 -13.185 7.934 6.306 1.00 44.10 H new ATOM 0 HG22 THR A 19 -12.381 6.521 5.582 1.00 44.10 H new ATOM 0 HG23 THR A 19 -11.436 7.694 6.530 1.00 44.10 H new ATOM 270 N THR A 20 -9.675 9.527 2.270 1.00 22.03 N ATOM 271 CA THR A 20 -9.442 10.192 0.979 1.00 54.01 C ATOM 272 C THR A 20 -8.312 9.483 0.200 1.00 33.53 C ATOM 273 O THR A 20 -7.346 8.984 0.800 1.00 22.51 O ATOM 274 CB THR A 20 -9.117 11.725 1.147 1.00 15.11 C ATOM 275 OG1 THR A 20 -9.141 12.374 -0.132 1.00 12.10 O ATOM 276 CG2 THR A 20 -7.756 11.990 1.814 1.00 2.11 C ATOM 0 H THR A 20 -9.098 9.888 3.030 1.00 22.03 H new ATOM 0 HA THR A 20 -10.368 10.119 0.409 1.00 54.01 H new ATOM 0 HB THR A 20 -9.887 12.130 1.804 1.00 15.11 H new ATOM 0 HG1 THR A 20 -8.940 13.326 -0.019 1.00 12.10 H new ATOM 0 HG21 THR A 20 -7.596 13.065 1.899 1.00 2.11 H new ATOM 0 HG22 THR A 20 -7.744 11.542 2.808 1.00 2.11 H new ATOM 0 HG23 THR A 20 -6.963 11.551 1.209 1.00 2.11 H new ATOM 284 N THR A 21 -8.469 9.435 -1.134 1.00 34.01 N ATOM 285 CA THR A 21 -7.484 8.861 -2.065 1.00 72.45 C ATOM 286 C THR A 21 -7.955 9.066 -3.518 1.00 31.13 C ATOM 287 O THR A 21 -9.040 9.614 -3.761 1.00 11.05 O ATOM 288 CB THR A 21 -7.245 7.328 -1.799 1.00 1.31 C ATOM 289 OG1 THR A 21 -6.159 6.844 -2.607 1.00 2.25 O ATOM 290 CG2 THR A 21 -8.501 6.480 -2.077 1.00 73.33 C ATOM 0 H THR A 21 -9.298 9.800 -1.603 1.00 34.01 H new ATOM 0 HA THR A 21 -6.539 9.379 -1.903 1.00 72.45 H new ATOM 0 HB THR A 21 -7.000 7.227 -0.742 1.00 1.31 H new ATOM 0 HG1 THR A 21 -6.454 6.060 -3.115 1.00 2.25 H new ATOM 0 HG21 THR A 21 -8.283 5.431 -1.878 1.00 73.33 H new ATOM 0 HG22 THR A 21 -9.314 6.811 -1.430 1.00 73.33 H new ATOM 0 HG23 THR A 21 -8.796 6.598 -3.120 1.00 73.33 H new ATOM 298 N THR A 22 -7.117 8.649 -4.478 1.00 3.31 N ATOM 299 CA THR A 22 -7.488 8.571 -5.894 1.00 43.41 C ATOM 300 C THR A 22 -7.938 7.125 -6.231 1.00 13.33 C ATOM 301 O THR A 22 -9.049 6.918 -6.730 1.00 41.55 O ATOM 302 CB THR A 22 -6.289 9.016 -6.797 1.00 4.23 C ATOM 303 OG1 THR A 22 -5.131 8.231 -6.488 1.00 24.44 O ATOM 304 CG2 THR A 22 -5.952 10.512 -6.613 1.00 63.23 C ATOM 0 H THR A 22 -6.158 8.355 -4.291 1.00 3.31 H new ATOM 0 HA THR A 22 -8.319 9.249 -6.090 1.00 43.41 H new ATOM 0 HB THR A 22 -6.586 8.861 -7.834 1.00 4.23 H new ATOM 0 HG1 THR A 22 -4.703 8.583 -5.680 1.00 24.44 H new ATOM 0 HG21 THR A 22 -5.115 10.778 -7.258 1.00 63.23 H new ATOM 0 HG22 THR A 22 -6.820 11.116 -6.878 1.00 63.23 H new ATOM 0 HG23 THR A 22 -5.683 10.699 -5.573 1.00 63.23 H new ATOM 312 N LEU A 23 -7.068 6.129 -5.939 1.00 32.01 N ATOM 313 CA LEU A 23 -7.385 4.682 -6.122 1.00 12.10 C ATOM 314 C LEU A 23 -7.230 3.905 -4.805 1.00 2.00 C ATOM 315 O LEU A 23 -6.635 4.394 -3.844 1.00 22.41 O ATOM 316 CB LEU A 23 -6.477 4.007 -7.201 1.00 22.01 C ATOM 317 CG LEU A 23 -6.700 4.405 -8.697 1.00 14.21 C ATOM 318 CD1 LEU A 23 -8.198 4.390 -9.080 1.00 3.21 C ATOM 319 CD2 LEU A 23 -6.022 5.748 -9.051 1.00 44.55 C ATOM 0 H LEU A 23 -6.131 6.298 -5.572 1.00 32.01 H new ATOM 0 HA LEU A 23 -8.421 4.645 -6.457 1.00 12.10 H new ATOM 0 HB2 LEU A 23 -5.439 4.224 -6.948 1.00 22.01 H new ATOM 0 HB3 LEU A 23 -6.606 2.928 -7.119 1.00 22.01 H new ATOM 0 HG LEU A 23 -6.211 3.642 -9.302 1.00 14.21 H new ATOM 0 HD11 LEU A 23 -8.309 4.672 -10.127 1.00 3.21 H new ATOM 0 HD12 LEU A 23 -8.602 3.389 -8.929 1.00 3.21 H new ATOM 0 HD13 LEU A 23 -8.741 5.098 -8.454 1.00 3.21 H new ATOM 0 HD21 LEU A 23 -6.204 5.982 -10.100 1.00 44.55 H new ATOM 0 HD22 LEU A 23 -6.434 6.540 -8.425 1.00 44.55 H new ATOM 0 HD23 LEU A 23 -4.949 5.670 -8.878 1.00 44.55 H new ATOM 331 N TRP A 24 -7.736 2.665 -4.809 1.00 51.05 N ATOM 332 CA TRP A 24 -7.609 1.720 -3.684 1.00 64.44 C ATOM 333 C TRP A 24 -6.775 0.515 -4.141 1.00 3.01 C ATOM 334 O TRP A 24 -7.248 -0.322 -4.920 1.00 15.32 O ATOM 335 CB TRP A 24 -9.011 1.269 -3.171 1.00 71.31 C ATOM 336 CG TRP A 24 -9.761 2.357 -2.431 1.00 41.15 C ATOM 337 CD1 TRP A 24 -10.785 3.137 -2.896 1.00 31.43 C ATOM 338 CD2 TRP A 24 -9.506 2.798 -1.089 1.00 51.03 C ATOM 339 NE1 TRP A 24 -11.188 4.017 -1.920 1.00 65.33 N ATOM 340 CE2 TRP A 24 -10.420 3.827 -0.801 1.00 5.42 C ATOM 341 CE3 TRP A 24 -8.600 2.410 -0.106 1.00 64.03 C ATOM 342 CZ2 TRP A 24 -10.441 4.479 0.434 1.00 53.31 C ATOM 343 CZ3 TRP A 24 -8.624 3.051 1.112 1.00 15.01 C ATOM 344 CH2 TRP A 24 -9.534 4.083 1.372 1.00 20.12 C ATOM 0 H TRP A 24 -8.252 2.282 -5.601 1.00 51.05 H new ATOM 0 HA TRP A 24 -7.106 2.213 -2.852 1.00 64.44 H new ATOM 0 HB2 TRP A 24 -9.610 0.938 -4.019 1.00 71.31 H new ATOM 0 HB3 TRP A 24 -8.889 0.410 -2.512 1.00 71.31 H new ATOM 0 HD1 TRP A 24 -11.214 3.071 -3.885 1.00 31.43 H new ATOM 0 HE1 TRP A 24 -11.938 4.702 -2.014 1.00 65.33 H new ATOM 0 HE3 TRP A 24 -7.890 1.619 -0.296 1.00 64.03 H new ATOM 0 HZ2 TRP A 24 -11.150 5.268 0.639 1.00 53.31 H new ATOM 0 HZ3 TRP A 24 -7.928 2.752 1.882 1.00 15.01 H new ATOM 0 HH2 TRP A 24 -9.517 4.575 2.334 1.00 20.12 H new ATOM 355 N ARG A 25 -5.508 0.475 -3.707 1.00 64.42 N ATOM 356 CA ARG A 25 -4.585 -0.633 -4.000 1.00 33.25 C ATOM 357 C ARG A 25 -4.634 -1.683 -2.880 1.00 13.21 C ATOM 358 O ARG A 25 -5.290 -1.484 -1.851 1.00 22.00 O ATOM 359 CB ARG A 25 -3.137 -0.091 -4.167 1.00 62.22 C ATOM 360 CG ARG A 25 -2.953 0.875 -5.355 1.00 3.23 C ATOM 361 CD ARG A 25 -1.479 1.281 -5.567 1.00 2.30 C ATOM 362 NE ARG A 25 -1.309 2.195 -6.707 1.00 22.12 N ATOM 363 CZ ARG A 25 -0.210 2.293 -7.481 1.00 2.13 C ATOM 364 NH1 ARG A 25 0.859 1.517 -7.272 1.00 25.12 N ATOM 365 NH2 ARG A 25 -0.192 3.189 -8.465 1.00 41.11 N ATOM 0 H ARG A 25 -5.091 1.213 -3.140 1.00 64.42 H new ATOM 0 HA ARG A 25 -4.894 -1.107 -4.932 1.00 33.25 H new ATOM 0 HB2 ARG A 25 -2.845 0.420 -3.250 1.00 62.22 H new ATOM 0 HB3 ARG A 25 -2.458 -0.935 -4.292 1.00 62.22 H new ATOM 0 HG2 ARG A 25 -3.331 0.405 -6.263 1.00 3.23 H new ATOM 0 HG3 ARG A 25 -3.552 1.770 -5.187 1.00 3.23 H new ATOM 0 HD2 ARG A 25 -1.102 1.758 -4.662 1.00 2.30 H new ATOM 0 HD3 ARG A 25 -0.878 0.386 -5.729 1.00 2.30 H new ATOM 0 HE ARG A 25 -2.092 2.809 -6.932 1.00 22.12 H new ATOM 0 HH11 ARG A 25 0.853 0.834 -6.514 1.00 25.12 H new ATOM 0 HH12 ARG A 25 1.680 1.608 -7.870 1.00 25.12 H new ATOM 0 HH21 ARG A 25 -1.002 3.788 -8.624 1.00 41.11 H new ATOM 0 HH22 ARG A 25 0.632 3.276 -9.060 1.00 41.11 H new ATOM 379 N ARG A 26 -3.933 -2.805 -3.089 1.00 63.21 N ATOM 380 CA ARG A 26 -3.791 -3.872 -2.078 1.00 32.31 C ATOM 381 C ARG A 26 -2.351 -3.873 -1.557 1.00 50.00 C ATOM 382 O ARG A 26 -1.405 -3.801 -2.352 1.00 21.43 O ATOM 383 CB ARG A 26 -4.147 -5.274 -2.677 1.00 24.41 C ATOM 384 CG ARG A 26 -5.657 -5.619 -2.762 1.00 43.31 C ATOM 385 CD ARG A 26 -6.479 -4.664 -3.654 1.00 54.30 C ATOM 386 NE ARG A 26 -7.903 -5.042 -3.700 1.00 14.44 N ATOM 387 CZ ARG A 26 -8.776 -4.919 -2.683 1.00 30.35 C ATOM 388 NH1 ARG A 26 -8.406 -4.418 -1.504 1.00 23.23 N ATOM 389 NH2 ARG A 26 -10.032 -5.316 -2.849 1.00 20.04 N ATOM 0 H ARG A 26 -3.446 -3.003 -3.963 1.00 63.21 H new ATOM 0 HA ARG A 26 -4.485 -3.677 -1.260 1.00 32.31 H new ATOM 0 HB2 ARG A 26 -3.725 -5.335 -3.680 1.00 24.41 H new ATOM 0 HB3 ARG A 26 -3.654 -6.038 -2.076 1.00 24.41 H new ATOM 0 HG2 ARG A 26 -5.765 -6.635 -3.142 1.00 43.31 H new ATOM 0 HG3 ARG A 26 -6.077 -5.609 -1.756 1.00 43.31 H new ATOM 0 HD2 ARG A 26 -6.386 -3.645 -3.277 1.00 54.30 H new ATOM 0 HD3 ARG A 26 -6.070 -4.669 -4.664 1.00 54.30 H new ATOM 0 HE ARG A 26 -8.256 -5.429 -4.575 1.00 14.44 H new ATOM 0 HH11 ARG A 26 -7.442 -4.118 -1.357 1.00 23.23 H new ATOM 0 HH12 ARG A 26 -9.087 -4.335 -0.749 1.00 23.23 H new ATOM 0 HH21 ARG A 26 -10.328 -5.710 -3.742 1.00 20.04 H new ATOM 0 HH22 ARG A 26 -10.700 -5.227 -2.084 1.00 20.04 H new ATOM 403 N ASN A 27 -2.192 -3.942 -0.222 1.00 4.32 N ATOM 404 CA ASN A 27 -0.877 -4.141 0.417 1.00 25.43 C ATOM 405 C ASN A 27 -0.485 -5.644 0.365 1.00 61.14 C ATOM 406 O ASN A 27 -1.157 -6.439 -0.305 1.00 71.43 O ATOM 407 CB ASN A 27 -0.878 -3.576 1.880 1.00 51.43 C ATOM 408 CG ASN A 27 -1.916 -4.199 2.828 1.00 43.34 C ATOM 409 OD1 ASN A 27 -2.339 -5.332 2.656 1.00 73.01 O ATOM 410 ND2 ASN A 27 -2.319 -3.468 3.861 1.00 61.21 N ATOM 0 H ASN A 27 -2.964 -3.862 0.440 1.00 4.32 H new ATOM 0 HA ASN A 27 -0.120 -3.583 -0.135 1.00 25.43 H new ATOM 0 HB2 ASN A 27 0.114 -3.722 2.308 1.00 51.43 H new ATOM 0 HB3 ASN A 27 -1.051 -2.501 1.836 1.00 51.43 H new ATOM 0 HD21 ASN A 27 -2.992 -3.851 4.525 1.00 61.21 H new ATOM 0 HD22 ASN A 27 -1.956 -2.524 3.990 1.00 61.21 H new ATOM 417 N ALA A 28 0.604 -6.016 1.063 1.00 72.23 N ATOM 418 CA ALA A 28 1.096 -7.417 1.130 1.00 51.22 C ATOM 419 C ALA A 28 0.063 -8.370 1.774 1.00 64.51 C ATOM 420 O ALA A 28 0.034 -9.568 1.476 1.00 62.04 O ATOM 421 CB ALA A 28 2.416 -7.459 1.907 1.00 63.41 C ATOM 0 H ALA A 28 1.172 -5.359 1.598 1.00 72.23 H new ATOM 0 HA ALA A 28 1.256 -7.764 0.109 1.00 51.22 H new ATOM 0 HB1 ALA A 28 2.777 -8.486 1.956 1.00 63.41 H new ATOM 0 HB2 ALA A 28 3.156 -6.838 1.401 1.00 63.41 H new ATOM 0 HB3 ALA A 28 2.256 -7.082 2.917 1.00 63.41 H new ATOM 427 N GLU A 29 -0.785 -7.804 2.647 1.00 51.12 N ATOM 428 CA GLU A 29 -1.832 -8.541 3.374 1.00 14.32 C ATOM 429 C GLU A 29 -3.136 -8.626 2.540 1.00 34.12 C ATOM 430 O GLU A 29 -4.094 -9.286 2.956 1.00 24.22 O ATOM 431 CB GLU A 29 -2.089 -7.834 4.736 1.00 40.43 C ATOM 432 CG GLU A 29 -0.819 -7.566 5.577 1.00 41.20 C ATOM 433 CD GLU A 29 -0.046 -8.847 5.953 1.00 1.21 C ATOM 434 OE1 GLU A 29 -0.456 -9.536 6.913 1.00 63.11 O ATOM 435 OE2 GLU A 29 0.974 -9.164 5.299 1.00 23.23 O ATOM 0 H GLU A 29 -0.763 -6.809 2.871 1.00 51.12 H new ATOM 0 HA GLU A 29 -1.497 -9.563 3.552 1.00 14.32 H new ATOM 0 HB2 GLU A 29 -2.590 -6.885 4.548 1.00 40.43 H new ATOM 0 HB3 GLU A 29 -2.774 -8.445 5.323 1.00 40.43 H new ATOM 0 HG2 GLU A 29 -0.157 -6.903 5.020 1.00 41.20 H new ATOM 0 HG3 GLU A 29 -1.102 -7.041 6.490 1.00 41.20 H new ATOM 442 N GLY A 30 -3.153 -7.939 1.369 1.00 74.34 N ATOM 443 CA GLY A 30 -4.312 -7.917 0.462 1.00 1.23 C ATOM 444 C GLY A 30 -5.395 -6.934 0.894 1.00 52.30 C ATOM 445 O GLY A 30 -6.511 -6.956 0.366 1.00 21.20 O ATOM 0 H GLY A 30 -2.362 -7.389 1.035 1.00 74.34 H new ATOM 0 HA2 GLY A 30 -3.975 -7.658 -0.542 1.00 1.23 H new ATOM 0 HA3 GLY A 30 -4.740 -8.918 0.406 1.00 1.23 H new ATOM 449 N GLU A 31 -5.043 -6.063 1.843 1.00 31.31 N ATOM 450 CA GLU A 31 -5.959 -5.096 2.462 1.00 65.24 C ATOM 451 C GLU A 31 -6.049 -3.800 1.616 1.00 33.33 C ATOM 452 O GLU A 31 -5.044 -3.403 0.999 1.00 53.21 O ATOM 453 CB GLU A 31 -5.461 -4.790 3.903 1.00 25.14 C ATOM 454 CG GLU A 31 -5.382 -6.017 4.837 1.00 34.12 C ATOM 455 CD GLU A 31 -6.750 -6.676 5.095 1.00 21.45 C ATOM 456 OE1 GLU A 31 -7.151 -7.573 4.319 1.00 32.22 O ATOM 457 OE2 GLU A 31 -7.438 -6.288 6.066 1.00 33.02 O ATOM 0 H GLU A 31 -4.094 -6.008 2.212 1.00 31.31 H new ATOM 0 HA GLU A 31 -6.962 -5.520 2.508 1.00 65.24 H new ATOM 0 HB2 GLU A 31 -4.473 -4.334 3.841 1.00 25.14 H new ATOM 0 HB3 GLU A 31 -6.125 -4.052 4.352 1.00 25.14 H new ATOM 0 HG2 GLU A 31 -4.708 -6.754 4.401 1.00 34.12 H new ATOM 0 HG3 GLU A 31 -4.948 -5.713 5.789 1.00 34.12 H new ATOM 464 N PRO A 32 -7.252 -3.126 1.570 1.00 75.21 N ATOM 465 CA PRO A 32 -7.457 -1.907 0.760 1.00 55.24 C ATOM 466 C PRO A 32 -6.741 -0.677 1.365 1.00 2.30 C ATOM 467 O PRO A 32 -7.252 0.002 2.269 1.00 30.22 O ATOM 468 CB PRO A 32 -9.002 -1.744 0.738 1.00 54.43 C ATOM 469 CG PRO A 32 -9.455 -2.348 2.033 1.00 2.40 C ATOM 470 CD PRO A 32 -8.498 -3.500 2.309 1.00 62.33 C ATOM 0 HA PRO A 32 -7.032 -1.989 -0.241 1.00 55.24 H new ATOM 0 HB2 PRO A 32 -9.291 -0.695 0.665 1.00 54.43 H new ATOM 0 HB3 PRO A 32 -9.444 -2.256 -0.116 1.00 54.43 H new ATOM 0 HG2 PRO A 32 -9.426 -1.614 2.838 1.00 2.40 H new ATOM 0 HG3 PRO A 32 -10.483 -2.702 1.961 1.00 2.40 H new ATOM 0 HD2 PRO A 32 -8.309 -3.614 3.376 1.00 62.33 H new ATOM 0 HD3 PRO A 32 -8.903 -4.448 1.954 1.00 62.33 H new ATOM 478 N VAL A 33 -5.512 -0.452 0.896 1.00 31.02 N ATOM 479 CA VAL A 33 -4.742 0.761 1.205 1.00 21.22 C ATOM 480 C VAL A 33 -4.991 1.812 0.120 1.00 54.21 C ATOM 481 O VAL A 33 -5.355 1.471 -1.015 1.00 51.51 O ATOM 482 CB VAL A 33 -3.201 0.462 1.325 1.00 14.13 C ATOM 483 CG1 VAL A 33 -2.930 -0.475 2.517 1.00 11.33 C ATOM 484 CG2 VAL A 33 -2.620 -0.119 0.012 1.00 41.12 C ATOM 0 H VAL A 33 -5.019 -1.106 0.289 1.00 31.02 H new ATOM 0 HA VAL A 33 -5.077 1.138 2.171 1.00 21.22 H new ATOM 0 HB VAL A 33 -2.691 1.408 1.504 1.00 14.13 H new ATOM 0 HG11 VAL A 33 -1.861 -0.673 2.588 1.00 11.33 H new ATOM 0 HG12 VAL A 33 -3.273 -0.002 3.437 1.00 11.33 H new ATOM 0 HG13 VAL A 33 -3.464 -1.414 2.371 1.00 11.33 H new ATOM 0 HG21 VAL A 33 -1.555 -0.311 0.139 1.00 41.12 H new ATOM 0 HG22 VAL A 33 -3.130 -1.051 -0.230 1.00 41.12 H new ATOM 0 HG23 VAL A 33 -2.766 0.596 -0.798 1.00 41.12 H new ATOM 494 N CYS A 34 -4.804 3.088 0.479 1.00 71.33 N ATOM 495 CA CYS A 34 -4.898 4.204 -0.473 1.00 72.14 C ATOM 496 C CYS A 34 -3.782 4.111 -1.531 1.00 45.34 C ATOM 497 O CYS A 34 -2.766 3.432 -1.314 1.00 24.42 O ATOM 498 CB CYS A 34 -4.826 5.544 0.281 1.00 51.42 C ATOM 499 SG CYS A 34 -3.286 5.806 1.197 1.00 44.01 S ATOM 0 H CYS A 34 -4.584 3.376 1.432 1.00 71.33 H new ATOM 0 HA CYS A 34 -5.856 4.146 -0.990 1.00 72.14 H new ATOM 0 HB2 CYS A 34 -4.951 6.357 -0.435 1.00 51.42 H new ATOM 0 HB3 CYS A 34 -5.663 5.600 0.977 1.00 51.42 H new ATOM 0 HG CYS A 34 -3.030 4.759 1.924 1.00 44.01 H new ATOM 504 N ASN A 35 -3.991 4.816 -2.661 1.00 22.01 N ATOM 505 CA ASN A 35 -3.064 4.841 -3.811 1.00 4.33 C ATOM 506 C ASN A 35 -1.624 5.192 -3.374 1.00 71.41 C ATOM 507 O ASN A 35 -0.683 4.552 -3.811 1.00 71.41 O ATOM 508 CB ASN A 35 -3.556 5.866 -4.864 1.00 71.20 C ATOM 509 CG ASN A 35 -2.738 5.873 -6.169 1.00 52.41 C ATOM 510 OD1 ASN A 35 -2.302 4.830 -6.659 1.00 52.34 O ATOM 511 ND2 ASN A 35 -2.512 7.050 -6.722 1.00 62.34 N ATOM 0 H ASN A 35 -4.820 5.392 -2.803 1.00 22.01 H new ATOM 0 HA ASN A 35 -3.049 3.843 -4.248 1.00 4.33 H new ATOM 0 HB2 ASN A 35 -4.598 5.653 -5.103 1.00 71.20 H new ATOM 0 HB3 ASN A 35 -3.527 6.863 -4.425 1.00 71.20 H new ATOM 0 HD21 ASN A 35 -1.963 7.114 -7.579 1.00 62.34 H new ATOM 0 HD22 ASN A 35 -2.887 7.896 -6.292 1.00 62.34 H new ATOM 518 N ALA A 36 -1.509 6.180 -2.461 1.00 41.32 N ATOM 519 CA ALA A 36 -0.215 6.680 -1.948 1.00 71.44 C ATOM 520 C ALA A 36 0.566 5.606 -1.149 1.00 1.02 C ATOM 521 O ALA A 36 1.785 5.482 -1.303 1.00 4.11 O ATOM 522 CB ALA A 36 -0.450 7.922 -1.075 1.00 53.13 C ATOM 0 H ALA A 36 -2.316 6.656 -2.057 1.00 41.32 H new ATOM 0 HA ALA A 36 0.398 6.941 -2.811 1.00 71.44 H new ATOM 0 HB1 ALA A 36 0.505 8.288 -0.698 1.00 53.13 H new ATOM 0 HB2 ALA A 36 -0.928 8.700 -1.670 1.00 53.13 H new ATOM 0 HB3 ALA A 36 -1.095 7.660 -0.236 1.00 53.13 H new ATOM 528 N CYS A 37 -0.156 4.837 -0.303 1.00 2.21 N ATOM 529 CA CYS A 37 0.441 3.788 0.556 1.00 35.33 C ATOM 530 C CYS A 37 0.861 2.560 -0.285 1.00 11.03 C ATOM 531 O CYS A 37 1.880 1.917 0.004 1.00 74.11 O ATOM 532 CB CYS A 37 -0.548 3.366 1.677 1.00 23.02 C ATOM 533 SG CYS A 37 -1.061 4.725 2.782 1.00 45.34 S ATOM 0 H CYS A 37 -1.167 4.925 -0.196 1.00 2.21 H new ATOM 0 HA CYS A 37 1.334 4.204 1.023 1.00 35.33 H new ATOM 0 HB2 CYS A 37 -1.436 2.933 1.217 1.00 23.02 H new ATOM 0 HB3 CYS A 37 -0.085 2.582 2.276 1.00 23.02 H new ATOM 0 HG CYS A 37 -1.729 5.609 2.102 1.00 45.34 H new ATOM 538 N GLY A 38 0.051 2.256 -1.324 1.00 34.15 N ATOM 539 CA GLY A 38 0.316 1.141 -2.244 1.00 42.31 C ATOM 540 C GLY A 38 1.434 1.455 -3.229 1.00 12.53 C ATOM 541 O GLY A 38 2.157 0.549 -3.647 1.00 41.42 O ATOM 0 H GLY A 38 -0.798 2.777 -1.543 1.00 34.15 H new ATOM 0 HA2 GLY A 38 0.581 0.254 -1.669 1.00 42.31 H new ATOM 0 HA3 GLY A 38 -0.594 0.904 -2.795 1.00 42.31 H new ATOM 545 N LEU A 39 1.540 2.741 -3.614 1.00 35.41 N ATOM 546 CA LEU A 39 2.623 3.279 -4.451 1.00 42.44 C ATOM 547 C LEU A 39 3.959 3.120 -3.706 1.00 4.20 C ATOM 548 O LEU A 39 4.953 2.669 -4.280 1.00 11.10 O ATOM 549 CB LEU A 39 2.308 4.788 -4.762 1.00 13.14 C ATOM 550 CG LEU A 39 2.855 5.376 -6.099 1.00 34.42 C ATOM 551 CD1 LEU A 39 2.187 6.732 -6.429 1.00 11.45 C ATOM 552 CD2 LEU A 39 4.398 5.515 -6.103 1.00 65.01 C ATOM 0 H LEU A 39 0.858 3.449 -3.344 1.00 35.41 H new ATOM 0 HA LEU A 39 2.698 2.738 -5.395 1.00 42.44 H new ATOM 0 HB2 LEU A 39 1.225 4.914 -4.757 1.00 13.14 H new ATOM 0 HB3 LEU A 39 2.703 5.390 -3.943 1.00 13.14 H new ATOM 0 HG LEU A 39 2.595 4.660 -6.879 1.00 34.42 H new ATOM 0 HD11 LEU A 39 2.589 7.117 -7.366 1.00 11.45 H new ATOM 0 HD12 LEU A 39 1.110 6.593 -6.525 1.00 11.45 H new ATOM 0 HD13 LEU A 39 2.391 7.443 -5.628 1.00 11.45 H new ATOM 0 HD21 LEU A 39 4.724 5.929 -7.057 1.00 65.01 H new ATOM 0 HD22 LEU A 39 4.706 6.179 -5.295 1.00 65.01 H new ATOM 0 HD23 LEU A 39 4.852 4.535 -5.959 1.00 65.01 H new ATOM 564 N TYR A 40 3.934 3.479 -2.407 1.00 5.32 N ATOM 565 CA TYR A 40 5.098 3.403 -1.511 1.00 15.22 C ATOM 566 C TYR A 40 5.563 1.937 -1.363 1.00 31.41 C ATOM 567 O TYR A 40 6.763 1.658 -1.378 1.00 14.25 O ATOM 568 CB TYR A 40 4.733 4.011 -0.126 1.00 64.03 C ATOM 569 CG TYR A 40 5.930 4.390 0.773 1.00 43.44 C ATOM 570 CD1 TYR A 40 6.679 3.420 1.453 1.00 11.41 C ATOM 571 CD2 TYR A 40 6.303 5.728 0.944 1.00 45.30 C ATOM 572 CE1 TYR A 40 7.736 3.770 2.272 1.00 2.04 C ATOM 573 CE2 TYR A 40 7.360 6.079 1.761 1.00 54.22 C ATOM 574 CZ TYR A 40 8.078 5.103 2.415 1.00 70.52 C ATOM 575 OH TYR A 40 9.127 5.461 3.239 1.00 20.35 O ATOM 0 H TYR A 40 3.094 3.833 -1.949 1.00 5.32 H new ATOM 0 HA TYR A 40 5.920 3.977 -1.938 1.00 15.22 H new ATOM 0 HB2 TYR A 40 4.127 4.903 -0.289 1.00 64.03 H new ATOM 0 HB3 TYR A 40 4.110 3.296 0.412 1.00 64.03 H new ATOM 0 HD1 TYR A 40 6.425 2.377 1.335 1.00 11.41 H new ATOM 0 HD2 TYR A 40 5.754 6.501 0.427 1.00 45.30 H new ATOM 0 HE1 TYR A 40 8.292 3.007 2.797 1.00 2.04 H new ATOM 0 HE2 TYR A 40 7.623 7.119 1.887 1.00 54.22 H new ATOM 0 HH TYR A 40 9.236 6.435 3.226 1.00 20.35 H new ATOM 585 N MET A 41 4.580 1.018 -1.230 1.00 25.11 N ATOM 586 CA MET A 41 4.833 -0.436 -1.147 1.00 14.42 C ATOM 587 C MET A 41 5.335 -0.998 -2.490 1.00 61.34 C ATOM 588 O MET A 41 6.132 -1.936 -2.517 1.00 4.21 O ATOM 589 CB MET A 41 3.554 -1.190 -0.673 1.00 70.33 C ATOM 590 CG MET A 41 3.635 -2.726 -0.781 1.00 24.31 C ATOM 591 SD MET A 41 2.365 -3.585 0.155 1.00 24.34 S ATOM 592 CE MET A 41 2.955 -3.359 1.827 1.00 34.02 C ATOM 0 H MET A 41 3.592 1.264 -1.177 1.00 25.11 H new ATOM 0 HA MET A 41 5.620 -0.595 -0.410 1.00 14.42 H new ATOM 0 HB2 MET A 41 3.354 -0.922 0.365 1.00 70.33 H new ATOM 0 HB3 MET A 41 2.705 -0.842 -1.261 1.00 70.33 H new ATOM 0 HG2 MET A 41 3.557 -3.012 -1.830 1.00 24.31 H new ATOM 0 HG3 MET A 41 4.614 -3.054 -0.433 1.00 24.31 H new ATOM 0 HE1 MET A 41 3.171 -4.331 2.271 1.00 34.02 H new ATOM 0 HE2 MET A 41 3.863 -2.756 1.814 1.00 34.02 H new ATOM 0 HE3 MET A 41 2.191 -2.852 2.417 1.00 34.02 H new ATOM 602 N LYS A 42 4.873 -0.409 -3.600 1.00 14.25 N ATOM 603 CA LYS A 42 5.280 -0.843 -4.950 1.00 31.21 C ATOM 604 C LYS A 42 6.745 -0.442 -5.223 1.00 1.51 C ATOM 605 O LYS A 42 7.446 -1.093 -6.004 1.00 23.24 O ATOM 606 CB LYS A 42 4.325 -0.247 -6.020 1.00 40.12 C ATOM 607 CG LYS A 42 4.415 -0.926 -7.406 1.00 31.10 C ATOM 608 CD LYS A 42 4.029 -2.423 -7.335 1.00 3.51 C ATOM 609 CE LYS A 42 4.104 -3.138 -8.688 1.00 64.23 C ATOM 610 NZ LYS A 42 3.743 -4.576 -8.556 1.00 13.14 N ATOM 0 H LYS A 42 4.216 0.371 -3.594 1.00 14.25 H new ATOM 0 HA LYS A 42 5.212 -1.929 -5.007 1.00 31.21 H new ATOM 0 HB2 LYS A 42 3.300 -0.324 -5.657 1.00 40.12 H new ATOM 0 HB3 LYS A 42 4.544 0.815 -6.134 1.00 40.12 H new ATOM 0 HG2 LYS A 42 3.756 -0.413 -8.106 1.00 31.10 H new ATOM 0 HG3 LYS A 42 5.429 -0.829 -7.794 1.00 31.10 H new ATOM 0 HD2 LYS A 42 4.689 -2.927 -6.629 1.00 3.51 H new ATOM 0 HD3 LYS A 42 3.016 -2.511 -6.942 1.00 3.51 H new ATOM 0 HE2 LYS A 42 3.431 -2.655 -9.396 1.00 64.23 H new ATOM 0 HE3 LYS A 42 5.111 -3.049 -9.094 1.00 64.23 H new ATOM 0 HZ1 LYS A 42 3.802 -5.036 -9.487 1.00 13.14 H new ATOM 0 HZ2 LYS A 42 4.401 -5.040 -7.898 1.00 13.14 H new ATOM 0 HZ3 LYS A 42 2.773 -4.658 -8.190 1.00 13.14 H new ATOM 624 N LEU A 43 7.186 0.643 -4.563 1.00 64.23 N ATOM 625 CA LEU A 43 8.565 1.132 -4.634 1.00 70.21 C ATOM 626 C LEU A 43 9.498 0.316 -3.708 1.00 43.14 C ATOM 627 O LEU A 43 10.508 -0.233 -4.155 1.00 4.15 O ATOM 628 CB LEU A 43 8.615 2.632 -4.223 1.00 14.44 C ATOM 629 CG LEU A 43 7.944 3.660 -5.185 1.00 62.41 C ATOM 630 CD1 LEU A 43 7.969 5.081 -4.570 1.00 62.01 C ATOM 631 CD2 LEU A 43 8.615 3.635 -6.574 1.00 53.11 C ATOM 0 H LEU A 43 6.586 1.207 -3.961 1.00 64.23 H new ATOM 0 HA LEU A 43 8.910 1.016 -5.661 1.00 70.21 H new ATOM 0 HB2 LEU A 43 8.145 2.729 -3.244 1.00 14.44 H new ATOM 0 HB3 LEU A 43 9.661 2.914 -4.104 1.00 14.44 H new ATOM 0 HG LEU A 43 6.901 3.373 -5.319 1.00 62.41 H new ATOM 0 HD11 LEU A 43 7.496 5.783 -5.257 1.00 62.01 H new ATOM 0 HD12 LEU A 43 7.427 5.078 -3.624 1.00 62.01 H new ATOM 0 HD13 LEU A 43 9.001 5.384 -4.395 1.00 62.01 H new ATOM 0 HD21 LEU A 43 8.129 4.361 -7.226 1.00 53.11 H new ATOM 0 HD22 LEU A 43 9.670 3.888 -6.473 1.00 53.11 H new ATOM 0 HD23 LEU A 43 8.521 2.639 -7.006 1.00 53.11 H new ATOM 643 N HIS A 44 9.127 0.232 -2.417 1.00 63.34 N ATOM 644 CA HIS A 44 10.054 -0.163 -1.322 1.00 33.35 C ATOM 645 C HIS A 44 9.729 -1.549 -0.730 1.00 0.41 C ATOM 646 O HIS A 44 10.480 -2.046 0.117 1.00 35.40 O ATOM 647 CB HIS A 44 10.012 0.922 -0.206 1.00 10.22 C ATOM 648 CG HIS A 44 10.305 2.329 -0.700 1.00 72.21 C ATOM 649 ND1 HIS A 44 11.539 2.714 -1.167 1.00 43.42 N ATOM 650 CD2 HIS A 44 9.510 3.426 -0.830 1.00 42.35 C ATOM 651 CE1 HIS A 44 11.493 3.975 -1.549 1.00 15.14 C ATOM 652 NE2 HIS A 44 10.275 4.428 -1.358 1.00 61.34 N ATOM 0 H HIS A 44 8.180 0.434 -2.096 1.00 63.34 H new ATOM 0 HA HIS A 44 11.055 -0.237 -1.746 1.00 33.35 H new ATOM 0 HB2 HIS A 44 9.027 0.910 0.261 1.00 10.22 H new ATOM 0 HB3 HIS A 44 10.735 0.662 0.567 1.00 10.22 H new ATOM 0 HD2 HIS A 44 8.465 3.493 -0.564 1.00 42.35 H new ATOM 0 HE1 HIS A 44 12.320 4.541 -1.952 1.00 15.14 H new ATOM 0 HE2 HIS A 44 9.953 5.373 -1.569 1.00 61.34 H new ATOM 661 N GLY A 45 8.608 -2.156 -1.147 1.00 64.15 N ATOM 662 CA GLY A 45 8.166 -3.458 -0.606 1.00 75.01 C ATOM 663 C GLY A 45 7.306 -3.302 0.649 1.00 74.23 C ATOM 664 O GLY A 45 6.287 -3.984 0.806 1.00 23.14 O ATOM 0 H GLY A 45 7.988 -1.769 -1.858 1.00 64.15 H new ATOM 0 HA2 GLY A 45 7.599 -3.992 -1.368 1.00 75.01 H new ATOM 0 HA3 GLY A 45 9.039 -4.067 -0.372 1.00 75.01 H new ATOM 668 N VAL A 46 7.744 -2.414 1.556 1.00 22.32 N ATOM 669 CA VAL A 46 7.012 -2.070 2.791 1.00 24.24 C ATOM 670 C VAL A 46 6.076 -0.856 2.538 1.00 41.14 C ATOM 671 O VAL A 46 6.355 -0.053 1.635 1.00 42.20 O ATOM 672 CB VAL A 46 8.027 -1.748 3.954 1.00 60.33 C ATOM 673 CG1 VAL A 46 8.908 -2.979 4.270 1.00 43.13 C ATOM 674 CG2 VAL A 46 8.891 -0.504 3.624 1.00 42.23 C ATOM 0 H VAL A 46 8.624 -1.909 1.454 1.00 22.32 H new ATOM 0 HA VAL A 46 6.403 -2.924 3.088 1.00 24.24 H new ATOM 0 HB VAL A 46 7.448 -1.511 4.847 1.00 60.33 H new ATOM 0 HG11 VAL A 46 9.601 -2.734 5.075 1.00 43.13 H new ATOM 0 HG12 VAL A 46 8.274 -3.811 4.577 1.00 43.13 H new ATOM 0 HG13 VAL A 46 9.471 -3.261 3.381 1.00 43.13 H new ATOM 0 HG21 VAL A 46 9.579 -0.310 4.447 1.00 42.23 H new ATOM 0 HG22 VAL A 46 9.458 -0.687 2.711 1.00 42.23 H new ATOM 0 HG23 VAL A 46 8.244 0.361 3.482 1.00 42.23 H new ATOM 684 N PRO A 47 4.961 -0.688 3.332 1.00 34.33 N ATOM 685 CA PRO A 47 3.997 0.422 3.124 1.00 61.22 C ATOM 686 C PRO A 47 4.511 1.750 3.726 1.00 10.51 C ATOM 687 O PRO A 47 5.641 1.806 4.234 1.00 11.33 O ATOM 688 CB PRO A 47 2.734 -0.098 3.841 1.00 75.53 C ATOM 689 CG PRO A 47 3.264 -0.908 4.994 1.00 42.04 C ATOM 690 CD PRO A 47 4.570 -1.529 4.509 1.00 24.41 C ATOM 0 HA PRO A 47 3.825 0.660 2.074 1.00 61.22 H new ATOM 0 HB2 PRO A 47 2.107 0.724 4.188 1.00 75.53 H new ATOM 0 HB3 PRO A 47 2.122 -0.707 3.176 1.00 75.53 H new ATOM 0 HG2 PRO A 47 3.433 -0.278 5.868 1.00 42.04 H new ATOM 0 HG3 PRO A 47 2.552 -1.679 5.289 1.00 42.04 H new ATOM 0 HD2 PRO A 47 5.334 -1.507 5.286 1.00 24.41 H new ATOM 0 HD3 PRO A 47 4.434 -2.573 4.225 1.00 24.41 H new ATOM 698 N ARG A 48 3.677 2.809 3.678 1.00 22.32 N ATOM 699 CA ARG A 48 4.088 4.165 4.091 1.00 74.01 C ATOM 700 C ARG A 48 4.085 4.310 5.635 1.00 43.14 C ATOM 701 O ARG A 48 3.012 4.282 6.248 1.00 73.23 O ATOM 702 CB ARG A 48 3.163 5.242 3.455 1.00 45.40 C ATOM 703 CG ARG A 48 3.684 6.689 3.642 1.00 72.51 C ATOM 704 CD ARG A 48 2.637 7.770 3.318 1.00 31.12 C ATOM 705 NE ARG A 48 3.162 9.137 3.511 1.00 34.30 N ATOM 706 CZ ARG A 48 3.571 9.671 4.686 1.00 30.10 C ATOM 707 NH1 ARG A 48 3.530 8.977 5.824 1.00 32.04 N ATOM 708 NH2 ARG A 48 3.995 10.929 4.722 1.00 23.14 N ATOM 0 H ARG A 48 2.711 2.750 3.356 1.00 22.32 H new ATOM 0 HA ARG A 48 5.106 4.320 3.734 1.00 74.01 H new ATOM 0 HB2 ARG A 48 3.058 5.037 2.390 1.00 45.40 H new ATOM 0 HB3 ARG A 48 2.169 5.162 3.895 1.00 45.40 H new ATOM 0 HG2 ARG A 48 4.017 6.816 4.672 1.00 72.51 H new ATOM 0 HG3 ARG A 48 4.556 6.837 3.005 1.00 72.51 H new ATOM 0 HD2 ARG A 48 2.305 7.653 2.286 1.00 31.12 H new ATOM 0 HD3 ARG A 48 1.762 7.627 3.952 1.00 31.12 H new ATOM 0 HE ARG A 48 3.222 9.732 2.685 1.00 34.30 H new ATOM 0 HH11 ARG A 48 3.184 8.018 5.824 1.00 32.04 H new ATOM 0 HH12 ARG A 48 3.845 9.406 6.694 1.00 32.04 H new ATOM 0 HH21 ARG A 48 4.011 11.486 3.868 1.00 23.14 H new ATOM 0 HH22 ARG A 48 4.305 11.338 5.604 1.00 23.14 H new ATOM 722 N PRO A 49 5.283 4.478 6.294 1.00 52.34 N ATOM 723 CA PRO A 49 5.355 4.690 7.747 1.00 53.01 C ATOM 724 C PRO A 49 5.041 6.161 8.120 1.00 4.41 C ATOM 725 O PRO A 49 5.739 7.094 7.704 1.00 63.33 O ATOM 726 CB PRO A 49 6.811 4.288 8.089 1.00 74.14 C ATOM 727 CG PRO A 49 7.607 4.602 6.852 1.00 63.21 C ATOM 728 CD PRO A 49 6.645 4.468 5.677 1.00 44.03 C ATOM 0 HA PRO A 49 4.622 4.110 8.308 1.00 53.01 H new ATOM 0 HB2 PRO A 49 7.182 4.846 8.948 1.00 74.14 H new ATOM 0 HB3 PRO A 49 6.878 3.230 8.343 1.00 74.14 H new ATOM 0 HG2 PRO A 49 8.022 5.609 6.902 1.00 63.21 H new ATOM 0 HG3 PRO A 49 8.447 3.916 6.746 1.00 63.21 H new ATOM 0 HD2 PRO A 49 6.766 5.290 4.972 1.00 44.03 H new ATOM 0 HD3 PRO A 49 6.822 3.545 5.124 1.00 44.03 H new ATOM 736 N LEU A 50 3.937 6.350 8.856 1.00 14.21 N ATOM 737 CA LEU A 50 3.542 7.661 9.405 1.00 4.54 C ATOM 738 C LEU A 50 4.508 8.053 10.539 1.00 64.41 C ATOM 739 O LEU A 50 5.129 9.120 10.527 1.00 31.11 O ATOM 740 CB LEU A 50 2.091 7.576 9.957 1.00 11.34 C ATOM 741 CG LEU A 50 1.003 7.046 8.977 1.00 64.13 C ATOM 742 CD1 LEU A 50 -0.361 6.933 9.690 1.00 33.33 C ATOM 743 CD2 LEU A 50 0.920 7.917 7.704 1.00 75.43 C ATOM 0 H LEU A 50 3.289 5.598 9.090 1.00 14.21 H new ATOM 0 HA LEU A 50 3.584 8.415 8.619 1.00 4.54 H new ATOM 0 HB2 LEU A 50 2.098 6.934 10.838 1.00 11.34 H new ATOM 0 HB3 LEU A 50 1.794 8.570 10.290 1.00 11.34 H new ATOM 0 HG LEU A 50 1.291 6.045 8.655 1.00 64.13 H new ATOM 0 HD11 LEU A 50 -1.108 6.561 8.989 1.00 33.33 H new ATOM 0 HD12 LEU A 50 -0.276 6.244 10.530 1.00 33.33 H new ATOM 0 HD13 LEU A 50 -0.663 7.915 10.055 1.00 33.33 H new ATOM 0 HD21 LEU A 50 0.151 7.520 7.041 1.00 75.43 H new ATOM 0 HD22 LEU A 50 0.668 8.941 7.980 1.00 75.43 H new ATOM 0 HD23 LEU A 50 1.882 7.905 7.192 1.00 75.43 H new