USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 479 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 58 ASN : amide:sc= 0.843 K(o=0.64,f=-0.28) USER MOD Set 1.2: A 60 TYR OH : rot 30:sc= -0.207 USER MOD Set 2.1: A 30 CYS SG : rot -163:sc= 1.96 USER MOD Set 2.2: A 33 CYS SG : rot 126:sc= 1.05 USER MOD Set 2.3: A 63 CYS SG : rot 177:sc= -0.568 USER MOD Set 2.4: A 65 LYS NZ :NH3+ -171:sc= 0.204 (180deg=0) USER MOD Set 3.1: A 24 HIS : no HD1:sc= -1.52 K(o=-0.89,f=-5.8!) USER MOD Set 3.2: A 43 TYR OH : rot -11:sc= 0.628 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -2.03 K(o=-2,f=-2.6!) USER MOD Single : A 16 CYS SG : rot 69:sc= 1.09 USER MOD Single : A 17 THR OG1 : rot 74:sc= 0.00366 USER MOD Single : A 20 GLN :FLIP amide:sc= 0 F(o=-0.65,f=0) USER MOD Single : A 21 THR OG1 : rot 152:sc= -0.0119 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 30:sc= -0.0595 USER MOD Single : A 34 LYS NZ :NH3+ -148:sc= 1.27 (180deg=0.72) USER MOD Single : A 35 GLN : amide:sc= -3.32! X(o=-3.3!,f=-2.9) USER MOD Single : A 36 GLN : amide:sc= -0.94 K(o=-0.94,f=-2) USER MOD Single : A 51 CYS SG : rot 180:sc= 0.0163 USER MOD Single : A 54 TYR OH : rot 51:sc= -0.233 USER MOD ----------------------------------------------------------------- ATOM 156 N PRO A 9 63.273 2.899 -6.681 1.00 0.00 N ATOM 157 CA PRO A 9 64.520 3.408 -7.292 1.00 0.00 C ATOM 158 C PRO A 9 65.654 2.434 -7.058 1.00 0.00 C ATOM 159 O PRO A 9 65.440 1.252 -6.979 1.00 0.00 O ATOM 160 CB PRO A 9 64.836 4.659 -6.469 1.00 0.00 C ATOM 161 CG PRO A 9 64.120 4.501 -5.194 1.00 0.00 C ATOM 162 CD PRO A 9 63.047 3.471 -5.362 1.00 0.00 C ATOM 0 HA PRO A 9 64.411 3.573 -8.364 1.00 0.00 H new ATOM 0 HB2 PRO A 9 65.909 4.756 -6.304 1.00 0.00 H new ATOM 0 HB3 PRO A 9 64.511 5.560 -6.989 1.00 0.00 H new ATOM 0 HG2 PRO A 9 64.812 4.199 -4.408 1.00 0.00 H new ATOM 0 HG3 PRO A 9 63.684 5.452 -4.886 1.00 0.00 H new ATOM 0 HD2 PRO A 9 63.108 2.708 -4.586 1.00 0.00 H new ATOM 0 HD3 PRO A 9 62.056 3.919 -5.291 1.00 0.00 H new ATOM 170 N ARG A 10 66.871 2.938 -7.052 1.00 0.00 N ATOM 171 CA ARG A 10 68.012 2.203 -6.588 1.00 0.00 C ATOM 172 C ARG A 10 68.809 3.011 -5.590 1.00 0.00 C ATOM 173 O ARG A 10 69.868 2.589 -5.164 1.00 0.00 O ATOM 174 CB ARG A 10 68.911 1.743 -7.714 1.00 0.00 C ATOM 175 CG ARG A 10 68.536 0.409 -8.308 1.00 0.00 C ATOM 176 CD ARG A 10 67.302 0.462 -9.193 1.00 0.00 C ATOM 177 NE ARG A 10 66.920 -0.872 -9.669 1.00 0.00 N ATOM 178 CZ ARG A 10 65.731 -1.459 -9.450 1.00 0.00 C ATOM 179 NH1 ARG A 10 64.816 -0.867 -8.680 1.00 0.00 N ATOM 180 NH2 ARG A 10 65.482 -2.664 -9.960 1.00 0.00 N ATOM 0 H ARG A 10 67.090 3.881 -7.374 1.00 0.00 H new ATOM 0 HA ARG A 10 67.620 1.311 -6.099 1.00 0.00 H new ATOM 0 HB2 ARG A 10 68.897 2.495 -8.503 1.00 0.00 H new ATOM 0 HB3 ARG A 10 69.935 1.687 -7.345 1.00 0.00 H new ATOM 0 HG2 ARG A 10 69.376 0.032 -8.892 1.00 0.00 H new ATOM 0 HG3 ARG A 10 68.364 -0.303 -7.501 1.00 0.00 H new ATOM 0 HD2 ARG A 10 66.474 0.901 -8.637 1.00 0.00 H new ATOM 0 HD3 ARG A 10 67.494 1.112 -10.047 1.00 0.00 H new ATOM 0 HE ARG A 10 67.610 -1.395 -10.208 1.00 0.00 H new ATOM 0 HH11 ARG A 10 65.017 0.037 -8.253 1.00 0.00 H new ATOM 0 HH12 ARG A 10 63.916 -1.319 -8.518 1.00 0.00 H new ATOM 0 HH21 ARG A 10 66.193 -3.140 -10.516 1.00 0.00 H new ATOM 0 HH22 ARG A 10 64.580 -3.111 -9.795 1.00 0.00 H new ATOM 194 N LYS A 11 68.317 4.179 -5.207 1.00 0.00 N ATOM 195 CA LYS A 11 69.007 4.954 -4.225 1.00 0.00 C ATOM 196 C LYS A 11 68.148 5.143 -3.009 1.00 0.00 C ATOM 197 O LYS A 11 66.926 5.306 -3.124 1.00 0.00 O ATOM 198 CB LYS A 11 69.429 6.283 -4.775 1.00 0.00 C ATOM 199 CG LYS A 11 70.292 6.156 -6.009 1.00 0.00 C ATOM 200 CD LYS A 11 70.888 7.467 -6.377 1.00 0.00 C ATOM 201 CE LYS A 11 71.724 7.360 -7.636 1.00 0.00 C ATOM 202 NZ LYS A 11 72.254 8.670 -8.065 1.00 0.00 N ATOM 0 H LYS A 11 67.456 4.594 -5.563 1.00 0.00 H new ATOM 0 HA LYS A 11 69.906 4.408 -3.941 1.00 0.00 H new ATOM 0 HB2 LYS A 11 68.543 6.870 -5.015 1.00 0.00 H new ATOM 0 HB3 LYS A 11 69.977 6.832 -4.009 1.00 0.00 H new ATOM 0 HG2 LYS A 11 71.084 5.429 -5.830 1.00 0.00 H new ATOM 0 HG3 LYS A 11 69.694 5.778 -6.838 1.00 0.00 H new ATOM 0 HD2 LYS A 11 70.095 8.200 -6.526 1.00 0.00 H new ATOM 0 HD3 LYS A 11 71.507 7.830 -5.557 1.00 0.00 H new ATOM 0 HE2 LYS A 11 72.553 6.673 -7.463 1.00 0.00 H new ATOM 0 HE3 LYS A 11 71.119 6.934 -8.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 72.819 8.549 -8.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 71.464 9.319 -8.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 72.853 9.066 -7.312 1.00 0.00 H new ATOM 216 N LEU A 12 68.782 5.139 -1.863 1.00 0.00 N ATOM 217 CA LEU A 12 68.129 5.270 -0.580 1.00 0.00 C ATOM 218 C LEU A 12 67.286 6.567 -0.420 1.00 0.00 C ATOM 219 O LEU A 12 66.114 6.477 -0.046 1.00 0.00 O ATOM 220 CB LEU A 12 69.155 5.120 0.547 1.00 0.00 C ATOM 221 CG LEU A 12 68.650 5.383 1.952 1.00 0.00 C ATOM 222 CD1 LEU A 12 67.550 4.436 2.309 1.00 0.00 C ATOM 223 CD2 LEU A 12 69.748 5.226 2.935 1.00 0.00 C ATOM 0 H LEU A 12 69.795 5.042 -1.793 1.00 0.00 H new ATOM 0 HA LEU A 12 67.402 4.460 -0.519 1.00 0.00 H new ATOM 0 HB2 LEU A 12 69.557 4.108 0.512 1.00 0.00 H new ATOM 0 HB3 LEU A 12 69.984 5.799 0.348 1.00 0.00 H new ATOM 0 HG LEU A 12 68.272 6.405 1.980 1.00 0.00 H new ATOM 0 HD11 LEU A 12 67.205 4.645 3.322 1.00 0.00 H new ATOM 0 HD12 LEU A 12 66.722 4.560 1.610 1.00 0.00 H new ATOM 0 HD13 LEU A 12 67.920 3.412 2.256 1.00 0.00 H new ATOM 0 HD21 LEU A 12 69.368 5.418 3.938 1.00 0.00 H new ATOM 0 HD22 LEU A 12 70.140 4.210 2.884 1.00 0.00 H new ATOM 0 HD23 LEU A 12 70.545 5.934 2.707 1.00 0.00 H new ATOM 235 N PRO A 13 67.827 7.781 -0.714 1.00 0.00 N ATOM 236 CA PRO A 13 67.060 9.025 -0.528 1.00 0.00 C ATOM 237 C PRO A 13 65.857 9.086 -1.481 1.00 0.00 C ATOM 238 O PRO A 13 64.769 9.524 -1.111 1.00 0.00 O ATOM 239 CB PRO A 13 68.093 10.116 -0.837 1.00 0.00 C ATOM 240 CG PRO A 13 69.073 9.465 -1.744 1.00 0.00 C ATOM 241 CD PRO A 13 69.186 8.060 -1.251 1.00 0.00 C ATOM 0 HA PRO A 13 66.628 9.123 0.468 1.00 0.00 H new ATOM 0 HB2 PRO A 13 67.627 10.979 -1.312 1.00 0.00 H new ATOM 0 HB3 PRO A 13 68.574 10.475 0.073 1.00 0.00 H new ATOM 0 HG2 PRO A 13 68.732 9.493 -2.779 1.00 0.00 H new ATOM 0 HG3 PRO A 13 70.037 9.973 -1.712 1.00 0.00 H new ATOM 0 HD2 PRO A 13 69.452 7.371 -2.053 1.00 0.00 H new ATOM 0 HD3 PRO A 13 69.951 7.963 -0.481 1.00 0.00 H new ATOM 249 N GLN A 14 66.059 8.580 -2.681 1.00 0.00 N ATOM 250 CA GLN A 14 65.015 8.511 -3.681 1.00 0.00 C ATOM 251 C GLN A 14 63.926 7.547 -3.252 1.00 0.00 C ATOM 252 O GLN A 14 62.752 7.778 -3.488 1.00 0.00 O ATOM 253 CB GLN A 14 65.592 8.090 -5.017 1.00 0.00 C ATOM 254 CG GLN A 14 66.521 9.113 -5.616 1.00 0.00 C ATOM 255 CD GLN A 14 67.143 8.687 -6.929 1.00 0.00 C ATOM 256 OE1 GLN A 14 68.255 9.096 -7.240 1.00 0.00 O ATOM 257 NE2 GLN A 14 66.437 7.905 -7.712 1.00 0.00 N ATOM 0 H GLN A 14 66.955 8.204 -2.990 1.00 0.00 H new ATOM 0 HA GLN A 14 64.575 9.503 -3.786 1.00 0.00 H new ATOM 0 HB2 GLN A 14 66.130 7.150 -4.892 1.00 0.00 H new ATOM 0 HB3 GLN A 14 64.775 7.900 -5.713 1.00 0.00 H new ATOM 0 HG2 GLN A 14 65.971 10.041 -5.771 1.00 0.00 H new ATOM 0 HG3 GLN A 14 67.316 9.329 -4.902 1.00 0.00 H new ATOM 0 HE21 GLN A 14 65.514 7.586 -7.416 1.00 0.00 H new ATOM 0 HE22 GLN A 14 66.811 7.617 -8.616 1.00 0.00 H new ATOM 266 N LEU A 15 64.322 6.463 -2.618 1.00 0.00 N ATOM 267 CA LEU A 15 63.397 5.502 -2.109 1.00 0.00 C ATOM 268 C LEU A 15 62.556 6.089 -1.012 1.00 0.00 C ATOM 269 O LEU A 15 61.362 5.829 -0.929 1.00 0.00 O ATOM 270 CB LEU A 15 64.148 4.334 -1.579 1.00 0.00 C ATOM 271 CG LEU A 15 63.313 3.261 -0.967 1.00 0.00 C ATOM 272 CD1 LEU A 15 62.348 2.675 -1.988 1.00 0.00 C ATOM 273 CD2 LEU A 15 64.208 2.222 -0.440 1.00 0.00 C ATOM 0 H LEU A 15 65.301 6.233 -2.446 1.00 0.00 H new ATOM 0 HA LEU A 15 62.738 5.193 -2.920 1.00 0.00 H new ATOM 0 HB2 LEU A 15 64.730 3.899 -2.391 1.00 0.00 H new ATOM 0 HB3 LEU A 15 64.858 4.689 -0.832 1.00 0.00 H new ATOM 0 HG LEU A 15 62.714 3.678 -0.158 1.00 0.00 H new ATOM 0 HD11 LEU A 15 61.750 1.894 -1.517 1.00 0.00 H new ATOM 0 HD12 LEU A 15 61.691 3.461 -2.360 1.00 0.00 H new ATOM 0 HD13 LEU A 15 62.911 2.250 -2.819 1.00 0.00 H new ATOM 0 HD21 LEU A 15 63.616 1.427 0.013 1.00 0.00 H new ATOM 0 HD22 LEU A 15 64.807 1.811 -1.253 1.00 0.00 H new ATOM 0 HD23 LEU A 15 64.867 2.656 0.312 1.00 0.00 H new ATOM 285 N CYS A 16 63.178 6.860 -0.177 1.00 0.00 N ATOM 286 CA CYS A 16 62.485 7.525 0.898 1.00 0.00 C ATOM 287 C CYS A 16 61.380 8.433 0.323 1.00 0.00 C ATOM 288 O CYS A 16 60.287 8.511 0.873 1.00 0.00 O ATOM 289 CB CYS A 16 63.475 8.318 1.741 1.00 0.00 C ATOM 290 SG CYS A 16 64.760 7.313 2.519 1.00 0.00 S ATOM 0 H CYS A 16 64.179 7.051 -0.215 1.00 0.00 H new ATOM 0 HA CYS A 16 62.012 6.785 1.543 1.00 0.00 H new ATOM 0 HB2 CYS A 16 63.950 9.070 1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 16 62.927 8.852 2.518 1.00 0.00 H new ATOM 0 HG CYS A 16 65.564 6.854 1.606 1.00 0.00 H new ATOM 296 N THR A 17 61.676 9.060 -0.810 1.00 0.00 N ATOM 297 CA THR A 17 60.725 9.859 -1.563 1.00 0.00 C ATOM 298 C THR A 17 59.495 9.015 -1.932 1.00 0.00 C ATOM 299 O THR A 17 58.346 9.435 -1.743 1.00 0.00 O ATOM 300 CB THR A 17 61.411 10.372 -2.844 1.00 0.00 C ATOM 301 OG1 THR A 17 62.391 11.375 -2.533 1.00 0.00 O ATOM 302 CG2 THR A 17 60.430 10.846 -3.905 1.00 0.00 C ATOM 0 H THR A 17 62.602 9.025 -1.236 1.00 0.00 H new ATOM 0 HA THR A 17 60.396 10.702 -0.955 1.00 0.00 H new ATOM 0 HB THR A 17 61.925 9.518 -3.285 1.00 0.00 H new ATOM 0 HG1 THR A 17 63.176 10.951 -2.127 1.00 0.00 H new ATOM 0 HG21 THR A 17 60.980 11.194 -4.780 1.00 0.00 H new ATOM 0 HG22 THR A 17 59.777 10.021 -4.191 1.00 0.00 H new ATOM 0 HG23 THR A 17 59.829 11.663 -3.506 1.00 0.00 H new ATOM 310 N GLU A 18 59.766 7.824 -2.396 1.00 0.00 N ATOM 311 CA GLU A 18 58.781 6.866 -2.806 1.00 0.00 C ATOM 312 C GLU A 18 57.872 6.448 -1.658 1.00 0.00 C ATOM 313 O GLU A 18 56.645 6.468 -1.776 1.00 0.00 O ATOM 314 CB GLU A 18 59.511 5.724 -3.394 1.00 0.00 C ATOM 315 CG GLU A 18 60.179 6.118 -4.699 1.00 0.00 C ATOM 316 CD GLU A 18 59.213 6.454 -5.814 1.00 0.00 C ATOM 317 OE1 GLU A 18 58.665 7.583 -5.829 1.00 0.00 O ATOM 318 OE2 GLU A 18 59.015 5.611 -6.714 1.00 0.00 O ATOM 0 H GLU A 18 60.721 7.483 -2.502 1.00 0.00 H new ATOM 0 HA GLU A 18 58.109 7.303 -3.545 1.00 0.00 H new ATOM 0 HB2 GLU A 18 60.263 5.367 -2.690 1.00 0.00 H new ATOM 0 HB3 GLU A 18 58.821 4.898 -3.569 1.00 0.00 H new ATOM 0 HG2 GLU A 18 60.822 6.979 -4.519 1.00 0.00 H new ATOM 0 HG3 GLU A 18 60.823 5.302 -5.025 1.00 0.00 H new ATOM 325 N LEU A 19 58.478 6.075 -0.549 1.00 0.00 N ATOM 326 CA LEU A 19 57.778 5.816 0.693 1.00 0.00 C ATOM 327 C LEU A 19 57.218 7.074 1.354 1.00 0.00 C ATOM 328 O LEU A 19 56.598 6.978 2.431 1.00 0.00 O ATOM 329 CB LEU A 19 58.694 5.111 1.670 1.00 0.00 C ATOM 330 CG LEU A 19 58.951 3.637 1.429 1.00 0.00 C ATOM 331 CD1 LEU A 19 59.982 3.412 0.378 1.00 0.00 C ATOM 332 CD2 LEU A 19 59.322 2.954 2.695 1.00 0.00 C ATOM 0 H LEU A 19 59.487 5.941 -0.484 1.00 0.00 H new ATOM 0 HA LEU A 19 56.929 5.184 0.433 1.00 0.00 H new ATOM 0 HB2 LEU A 19 59.654 5.627 1.668 1.00 0.00 H new ATOM 0 HB3 LEU A 19 58.274 5.223 2.670 1.00 0.00 H new ATOM 0 HG LEU A 19 58.022 3.202 1.061 1.00 0.00 H new ATOM 0 HD11 LEU A 19 60.133 2.341 0.240 1.00 0.00 H new ATOM 0 HD12 LEU A 19 59.648 3.856 -0.560 1.00 0.00 H new ATOM 0 HD13 LEU A 19 60.921 3.874 0.684 1.00 0.00 H new ATOM 0 HD21 LEU A 19 59.502 1.897 2.499 1.00 0.00 H new ATOM 0 HD22 LEU A 19 60.226 3.407 3.101 1.00 0.00 H new ATOM 0 HD23 LEU A 19 58.510 3.056 3.415 1.00 0.00 H new ATOM 344 N GLN A 20 57.448 8.242 0.742 1.00 0.00 N ATOM 345 CA GLN A 20 56.938 9.528 1.233 1.00 0.00 C ATOM 346 C GLN A 20 57.466 9.840 2.641 1.00 0.00 C ATOM 347 O GLN A 20 56.847 10.588 3.409 1.00 0.00 O ATOM 348 CB GLN A 20 55.407 9.509 1.210 1.00 0.00 C ATOM 349 CG GLN A 20 54.814 9.470 -0.191 1.00 0.00 C ATOM 350 CD GLN A 20 53.289 9.470 -0.221 1.00 0.00 C ATOM 351 OE1 GLN A 20 52.661 8.863 0.752 1.00 0.00 O flip ATOM 352 NE2 GLN A 20 52.681 10.003 -1.157 1.00 0.00 N flip ATOM 0 H GLN A 20 57.997 8.322 -0.114 1.00 0.00 H new ATOM 0 HA GLN A 20 57.295 10.321 0.576 1.00 0.00 H new ATOM 0 HB2 GLN A 20 55.055 8.641 1.768 1.00 0.00 H new ATOM 0 HB3 GLN A 20 55.034 10.393 1.728 1.00 0.00 H new ATOM 0 HG2 GLN A 20 55.178 10.331 -0.752 1.00 0.00 H new ATOM 0 HG3 GLN A 20 55.177 8.579 -0.703 1.00 0.00 H new ATOM 0 HE21 GLN A 20 53.199 10.469 -1.902 1.00 0.00 H new ATOM 0 HE22 GLN A 20 51.662 9.976 -1.184 1.00 0.00 H new ATOM 361 N THR A 21 58.631 9.336 2.939 1.00 0.00 N ATOM 362 CA THR A 21 59.198 9.462 4.246 1.00 0.00 C ATOM 363 C THR A 21 60.713 9.762 4.128 1.00 0.00 C ATOM 364 O THR A 21 61.183 10.163 3.066 1.00 0.00 O ATOM 365 CB THR A 21 58.936 8.155 5.060 1.00 0.00 C ATOM 366 OG1 THR A 21 59.270 8.362 6.422 1.00 0.00 O ATOM 367 CG2 THR A 21 59.758 6.983 4.526 1.00 0.00 C ATOM 0 H THR A 21 59.214 8.824 2.277 1.00 0.00 H new ATOM 0 HA THR A 21 58.729 10.290 4.777 1.00 0.00 H new ATOM 0 HB THR A 21 57.878 7.913 4.959 1.00 0.00 H new ATOM 0 HG1 THR A 21 58.725 7.774 6.985 1.00 0.00 H new ATOM 0 HG21 THR A 21 59.548 6.092 5.118 1.00 0.00 H new ATOM 0 HG22 THR A 21 59.494 6.798 3.485 1.00 0.00 H new ATOM 0 HG23 THR A 21 60.819 7.222 4.594 1.00 0.00 H new ATOM 375 N THR A 22 61.456 9.618 5.205 1.00 0.00 N ATOM 376 CA THR A 22 62.880 9.827 5.161 1.00 0.00 C ATOM 377 C THR A 22 63.596 8.594 5.748 1.00 0.00 C ATOM 378 O THR A 22 62.943 7.686 6.289 1.00 0.00 O ATOM 379 CB THR A 22 63.275 11.072 5.965 1.00 0.00 C ATOM 380 OG1 THR A 22 62.175 11.991 5.971 1.00 0.00 O ATOM 381 CG2 THR A 22 64.453 11.771 5.289 1.00 0.00 C ATOM 0 H THR A 22 61.093 9.356 6.121 1.00 0.00 H new ATOM 0 HA THR A 22 63.176 9.975 4.123 1.00 0.00 H new ATOM 0 HB THR A 22 63.542 10.770 6.978 1.00 0.00 H new ATOM 0 HG1 THR A 22 62.419 12.789 6.485 1.00 0.00 H new ATOM 0 HG21 THR A 22 64.730 12.655 5.864 1.00 0.00 H new ATOM 0 HG22 THR A 22 65.302 11.089 5.241 1.00 0.00 H new ATOM 0 HG23 THR A 22 64.169 12.069 4.280 1.00 0.00 H new ATOM 389 N ILE A 23 64.928 8.602 5.679 1.00 0.00 N ATOM 390 CA ILE A 23 65.811 7.528 6.143 1.00 0.00 C ATOM 391 C ILE A 23 65.558 7.161 7.607 1.00 0.00 C ATOM 392 O ILE A 23 65.773 6.035 8.056 1.00 0.00 O ATOM 393 CB ILE A 23 67.263 7.994 6.076 1.00 0.00 C ATOM 394 CG1 ILE A 23 67.540 8.625 4.734 1.00 0.00 C ATOM 395 CG2 ILE A 23 68.199 6.809 6.304 1.00 0.00 C ATOM 396 CD1 ILE A 23 68.984 8.875 4.456 1.00 0.00 C ATOM 0 H ILE A 23 65.443 9.388 5.283 1.00 0.00 H new ATOM 0 HA ILE A 23 65.614 6.669 5.502 1.00 0.00 H new ATOM 0 HB ILE A 23 67.436 8.736 6.855 1.00 0.00 H new ATOM 0 HG12 ILE A 23 67.139 7.979 3.953 1.00 0.00 H new ATOM 0 HG13 ILE A 23 67.002 9.571 4.673 1.00 0.00 H new ATOM 0 HG21 ILE A 23 69.234 7.148 6.255 1.00 0.00 H new ATOM 0 HG22 ILE A 23 68.005 6.376 7.285 1.00 0.00 H new ATOM 0 HG23 ILE A 23 68.027 6.056 5.535 1.00 0.00 H new ATOM 0 HD11 ILE A 23 69.092 9.330 3.471 1.00 0.00 H new ATOM 0 HD12 ILE A 23 69.389 9.547 5.212 1.00 0.00 H new ATOM 0 HD13 ILE A 23 69.528 7.931 4.481 1.00 0.00 H new ATOM 408 N HIS A 24 65.075 8.129 8.303 1.00 0.00 N ATOM 409 CA HIS A 24 64.918 8.143 9.734 1.00 0.00 C ATOM 410 C HIS A 24 63.690 7.345 10.133 1.00 0.00 C ATOM 411 O HIS A 24 63.504 7.004 11.295 1.00 0.00 O ATOM 412 CB HIS A 24 64.733 9.626 10.159 1.00 0.00 C ATOM 413 CG HIS A 24 65.622 10.578 9.408 1.00 0.00 C ATOM 414 ND1 HIS A 24 66.813 10.190 8.861 1.00 0.00 N ATOM 415 CD2 HIS A 24 65.355 11.770 8.910 1.00 0.00 C ATOM 416 CE1 HIS A 24 67.218 11.114 8.010 1.00 0.00 C ATOM 417 NE2 HIS A 24 66.367 12.126 8.005 1.00 0.00 N ATOM 0 H HIS A 24 64.755 8.995 7.869 1.00 0.00 H new ATOM 0 HA HIS A 24 65.787 7.699 10.219 1.00 0.00 H new ATOM 0 HB2 HIS A 24 63.693 9.913 10.005 1.00 0.00 H new ATOM 0 HB3 HIS A 24 64.934 9.718 11.226 1.00 0.00 H new ATOM 0 HD2 HIS A 24 64.496 12.375 9.159 1.00 0.00 H new ATOM 0 HE1 HIS A 24 68.112 11.053 7.407 1.00 0.00 H new ATOM 0 HE2 HIS A 24 66.432 12.985 7.458 1.00 0.00 H new ATOM 425 N ASP A 25 62.867 7.045 9.154 1.00 0.00 N ATOM 426 CA ASP A 25 61.596 6.400 9.399 1.00 0.00 C ATOM 427 C ASP A 25 61.460 5.113 8.596 1.00 0.00 C ATOM 428 O ASP A 25 60.910 4.119 9.089 1.00 0.00 O ATOM 429 CB ASP A 25 60.484 7.365 9.024 1.00 0.00 C ATOM 430 CG ASP A 25 59.093 6.801 9.230 1.00 0.00 C ATOM 431 OD1 ASP A 25 58.682 6.591 10.386 1.00 0.00 O ATOM 432 OD2 ASP A 25 58.364 6.609 8.226 1.00 0.00 O ATOM 0 H ASP A 25 63.057 7.240 8.171 1.00 0.00 H new ATOM 0 HA ASP A 25 61.531 6.136 10.455 1.00 0.00 H new ATOM 0 HB2 ASP A 25 60.589 8.274 9.616 1.00 0.00 H new ATOM 0 HB3 ASP A 25 60.600 7.650 7.978 1.00 0.00 H new ATOM 437 N ILE A 26 61.981 5.146 7.374 1.00 0.00 N ATOM 438 CA ILE A 26 61.927 4.030 6.422 1.00 0.00 C ATOM 439 C ILE A 26 62.443 2.709 6.987 1.00 0.00 C ATOM 440 O ILE A 26 63.427 2.666 7.749 1.00 0.00 O ATOM 441 CB ILE A 26 62.705 4.372 5.115 1.00 0.00 C ATOM 442 CG1 ILE A 26 62.676 3.203 4.127 1.00 0.00 C ATOM 443 CG2 ILE A 26 64.149 4.717 5.436 1.00 0.00 C ATOM 444 CD1 ILE A 26 63.208 3.526 2.764 1.00 0.00 C ATOM 0 H ILE A 26 62.464 5.965 7.005 1.00 0.00 H new ATOM 0 HA ILE A 26 60.868 3.891 6.204 1.00 0.00 H new ATOM 0 HB ILE A 26 62.214 5.230 4.656 1.00 0.00 H new ATOM 0 HG12 ILE A 26 63.255 2.378 4.543 1.00 0.00 H new ATOM 0 HG13 ILE A 26 61.648 2.853 4.028 1.00 0.00 H new ATOM 0 HG21 ILE A 26 64.680 4.954 4.514 1.00 0.00 H new ATOM 0 HG22 ILE A 26 64.178 5.579 6.103 1.00 0.00 H new ATOM 0 HG23 ILE A 26 64.627 3.866 5.922 1.00 0.00 H new ATOM 0 HD11 ILE A 26 63.149 2.640 2.131 1.00 0.00 H new ATOM 0 HD12 ILE A 26 62.616 4.327 2.323 1.00 0.00 H new ATOM 0 HD13 ILE A 26 64.247 3.845 2.845 1.00 0.00 H new ATOM 456 N ILE A 27 61.759 1.650 6.645 1.00 0.00 N ATOM 457 CA ILE A 27 62.169 0.361 6.998 1.00 0.00 C ATOM 458 C ILE A 27 62.845 -0.277 5.841 1.00 0.00 C ATOM 459 O ILE A 27 62.224 -0.605 4.830 1.00 0.00 O ATOM 460 CB ILE A 27 61.015 -0.503 7.510 1.00 0.00 C ATOM 461 CG1 ILE A 27 60.310 0.177 8.689 1.00 0.00 C ATOM 462 CG2 ILE A 27 61.499 -1.887 7.887 1.00 0.00 C ATOM 463 CD1 ILE A 27 61.205 0.516 9.867 1.00 0.00 C ATOM 0 H ILE A 27 60.893 1.682 6.107 1.00 0.00 H new ATOM 0 HA ILE A 27 62.872 0.447 7.826 1.00 0.00 H new ATOM 0 HB ILE A 27 60.290 -0.614 6.703 1.00 0.00 H new ATOM 0 HG12 ILE A 27 59.843 1.095 8.332 1.00 0.00 H new ATOM 0 HG13 ILE A 27 59.509 -0.474 9.037 1.00 0.00 H new ATOM 0 HG21 ILE A 27 60.659 -2.481 8.248 1.00 0.00 H new ATOM 0 HG22 ILE A 27 61.936 -2.370 7.013 1.00 0.00 H new ATOM 0 HG23 ILE A 27 62.251 -1.808 8.672 1.00 0.00 H new ATOM 0 HD11 ILE A 27 60.613 0.993 10.648 1.00 0.00 H new ATOM 0 HD12 ILE A 27 61.653 -0.397 10.258 1.00 0.00 H new ATOM 0 HD13 ILE A 27 61.992 1.196 9.542 1.00 0.00 H new ATOM 475 N LEU A 28 64.115 -0.401 5.972 1.00 0.00 N ATOM 476 CA LEU A 28 64.904 -1.003 4.992 1.00 0.00 C ATOM 477 C LEU A 28 65.531 -2.187 5.581 1.00 0.00 C ATOM 478 O LEU A 28 66.093 -2.083 6.690 1.00 0.00 O ATOM 479 CB LEU A 28 65.973 -0.058 4.549 1.00 0.00 C ATOM 480 CG LEU A 28 66.006 0.097 3.071 1.00 0.00 C ATOM 481 CD1 LEU A 28 64.613 0.443 2.623 1.00 0.00 C ATOM 482 CD2 LEU A 28 66.968 1.166 2.681 1.00 0.00 C ATOM 0 H LEU A 28 64.635 -0.075 6.787 1.00 0.00 H new ATOM 0 HA LEU A 28 64.290 -1.274 4.133 1.00 0.00 H new ATOM 0 HB2 LEU A 28 65.810 0.915 5.011 1.00 0.00 H new ATOM 0 HB3 LEU A 28 66.941 -0.418 4.897 1.00 0.00 H new ATOM 0 HG LEU A 28 66.338 -0.826 2.595 1.00 0.00 H new ATOM 0 HD11 LEU A 28 64.599 0.565 1.540 1.00 0.00 H new ATOM 0 HD12 LEU A 28 63.930 -0.358 2.907 1.00 0.00 H new ATOM 0 HD13 LEU A 28 64.299 1.373 3.097 1.00 0.00 H new ATOM 0 HD21 LEU A 28 66.980 1.266 1.596 1.00 0.00 H new ATOM 0 HD22 LEU A 28 66.663 2.111 3.130 1.00 0.00 H new ATOM 0 HD23 LEU A 28 67.966 0.903 3.032 1.00 0.00 H new ATOM 494 N GLU A 29 65.474 -3.316 4.940 1.00 0.00 N ATOM 495 CA GLU A 29 66.142 -4.436 5.632 1.00 0.00 C ATOM 496 C GLU A 29 67.313 -4.966 4.896 1.00 0.00 C ATOM 497 O GLU A 29 67.720 -4.337 3.986 1.00 0.00 O ATOM 498 CB GLU A 29 65.220 -5.495 6.141 1.00 0.00 C ATOM 499 CG GLU A 29 64.181 -5.935 5.253 1.00 0.00 C ATOM 500 CD GLU A 29 63.154 -6.837 5.909 1.00 0.00 C ATOM 501 OE1 GLU A 29 62.578 -6.457 6.956 1.00 0.00 O ATOM 502 OE2 GLU A 29 62.894 -7.945 5.396 1.00 0.00 O ATOM 0 H GLU A 29 65.032 -3.504 4.040 1.00 0.00 H new ATOM 0 HA GLU A 29 66.547 -3.988 6.539 1.00 0.00 H new ATOM 0 HB2 GLU A 29 65.820 -6.362 6.417 1.00 0.00 H new ATOM 0 HB3 GLU A 29 64.752 -5.127 7.054 1.00 0.00 H new ATOM 0 HG2 GLU A 29 63.674 -5.062 4.842 1.00 0.00 H new ATOM 0 HG3 GLU A 29 64.633 -6.465 4.415 1.00 0.00 H new ATOM 509 N CYS A 30 67.982 -6.009 5.372 1.00 0.00 N ATOM 510 CA CYS A 30 68.957 -6.597 4.562 1.00 0.00 C ATOM 511 C CYS A 30 68.281 -7.450 3.529 1.00 0.00 C ATOM 512 O CYS A 30 67.391 -8.256 3.817 1.00 0.00 O ATOM 513 CB CYS A 30 69.996 -7.440 5.313 1.00 0.00 C ATOM 514 SG CYS A 30 71.441 -7.837 4.235 1.00 0.00 S ATOM 0 H CYS A 30 67.850 -6.431 6.291 1.00 0.00 H new ATOM 0 HA CYS A 30 69.513 -5.774 4.113 1.00 0.00 H new ATOM 0 HB2 CYS A 30 70.336 -6.900 6.197 1.00 0.00 H new ATOM 0 HB3 CYS A 30 69.535 -8.364 5.662 1.00 0.00 H new ATOM 0 HG CYS A 30 72.113 -8.821 4.755 1.00 0.00 H new ATOM 519 N VAL A 31 68.687 -7.234 2.364 1.00 0.00 N ATOM 520 CA VAL A 31 68.315 -7.994 1.205 1.00 0.00 C ATOM 521 C VAL A 31 68.862 -9.431 1.377 1.00 0.00 C ATOM 522 O VAL A 31 68.211 -10.417 1.102 1.00 0.00 O ATOM 523 CB VAL A 31 68.959 -7.263 -0.038 1.00 0.00 C ATOM 524 CG1 VAL A 31 70.334 -6.876 0.249 1.00 0.00 C ATOM 525 CG2 VAL A 31 68.968 -8.060 -1.285 1.00 0.00 C ATOM 0 H VAL A 31 69.334 -6.476 2.147 1.00 0.00 H new ATOM 0 HA VAL A 31 67.236 -8.061 1.066 1.00 0.00 H new ATOM 0 HB VAL A 31 68.320 -6.396 -0.205 1.00 0.00 H new ATOM 0 HG11 VAL A 31 70.760 -6.374 -0.620 1.00 0.00 H new ATOM 0 HG12 VAL A 31 70.351 -6.199 1.103 1.00 0.00 H new ATOM 0 HG13 VAL A 31 70.922 -7.765 0.479 1.00 0.00 H new ATOM 0 HG21 VAL A 31 69.428 -7.479 -2.085 1.00 0.00 H new ATOM 0 HG22 VAL A 31 69.538 -8.976 -1.127 1.00 0.00 H new ATOM 0 HG23 VAL A 31 67.945 -8.313 -1.563 1.00 0.00 H new ATOM 535 N TYR A 32 70.006 -9.505 1.958 1.00 0.00 N ATOM 536 CA TYR A 32 70.738 -10.724 2.067 1.00 0.00 C ATOM 537 C TYR A 32 70.483 -11.448 3.389 1.00 0.00 C ATOM 538 O TYR A 32 70.321 -12.660 3.396 1.00 0.00 O ATOM 539 CB TYR A 32 72.227 -10.451 1.884 1.00 0.00 C ATOM 540 CG TYR A 32 72.521 -9.659 0.632 1.00 0.00 C ATOM 541 CD1 TYR A 32 71.906 -9.988 -0.579 1.00 0.00 C ATOM 542 CD2 TYR A 32 73.372 -8.553 0.667 1.00 0.00 C ATOM 543 CE1 TYR A 32 72.135 -9.263 -1.706 1.00 0.00 C ATOM 544 CE2 TYR A 32 73.621 -7.804 -0.468 1.00 0.00 C ATOM 545 CZ TYR A 32 72.997 -8.163 -1.664 1.00 0.00 C ATOM 546 OH TYR A 32 73.247 -7.440 -2.805 1.00 0.00 O ATOM 0 H TYR A 32 70.473 -8.703 2.382 1.00 0.00 H new ATOM 0 HA TYR A 32 70.387 -11.387 1.276 1.00 0.00 H new ATOM 0 HB2 TYR A 32 72.602 -9.907 2.751 1.00 0.00 H new ATOM 0 HB3 TYR A 32 72.765 -11.398 1.845 1.00 0.00 H new ATOM 0 HD1 TYR A 32 71.236 -10.834 -0.620 1.00 0.00 H new ATOM 0 HD2 TYR A 32 73.845 -8.277 1.598 1.00 0.00 H new ATOM 0 HE1 TYR A 32 71.652 -9.536 -2.632 1.00 0.00 H new ATOM 0 HE2 TYR A 32 74.287 -6.955 -0.430 1.00 0.00 H new ATOM 0 HH TYR A 32 72.464 -7.476 -3.393 1.00 0.00 H new ATOM 556 N CYS A 33 70.420 -10.707 4.504 1.00 0.00 N ATOM 557 CA CYS A 33 70.254 -11.339 5.822 1.00 0.00 C ATOM 558 C CYS A 33 68.825 -11.217 6.351 1.00 0.00 C ATOM 559 O CYS A 33 68.476 -11.821 7.354 1.00 0.00 O ATOM 560 CB CYS A 33 71.217 -10.744 6.819 1.00 0.00 C ATOM 561 SG CYS A 33 72.918 -10.671 6.226 1.00 0.00 S ATOM 0 H CYS A 33 70.480 -9.689 4.523 1.00 0.00 H new ATOM 0 HA CYS A 33 70.469 -12.400 5.692 1.00 0.00 H new ATOM 0 HB2 CYS A 33 70.887 -9.737 7.074 1.00 0.00 H new ATOM 0 HB3 CYS A 33 71.186 -11.332 7.737 1.00 0.00 H new ATOM 0 HG CYS A 33 73.361 -9.453 6.328 1.00 0.00 H new ATOM 566 N LYS A 34 68.030 -10.440 5.673 1.00 0.00 N ATOM 567 CA LYS A 34 66.626 -10.243 5.955 1.00 0.00 C ATOM 568 C LYS A 34 66.254 -9.483 7.248 1.00 0.00 C ATOM 569 O LYS A 34 65.069 -9.293 7.504 1.00 0.00 O ATOM 570 CB LYS A 34 65.824 -11.528 5.822 1.00 0.00 C ATOM 571 CG LYS A 34 65.776 -12.115 4.413 1.00 0.00 C ATOM 572 CD LYS A 34 67.087 -12.703 3.955 1.00 0.00 C ATOM 573 CE LYS A 34 66.975 -13.359 2.600 1.00 0.00 C ATOM 574 NZ LYS A 34 68.202 -14.090 2.240 1.00 0.00 N ATOM 0 H LYS A 34 68.352 -9.899 4.870 1.00 0.00 H new ATOM 0 HA LYS A 34 66.337 -9.547 5.167 1.00 0.00 H new ATOM 0 HB2 LYS A 34 66.246 -12.274 6.496 1.00 0.00 H new ATOM 0 HB3 LYS A 34 64.804 -11.338 6.155 1.00 0.00 H new ATOM 0 HG2 LYS A 34 65.009 -12.889 4.377 1.00 0.00 H new ATOM 0 HG3 LYS A 34 65.474 -11.335 3.714 1.00 0.00 H new ATOM 0 HD2 LYS A 34 67.842 -11.917 3.915 1.00 0.00 H new ATOM 0 HD3 LYS A 34 67.429 -13.437 4.685 1.00 0.00 H new ATOM 0 HE2 LYS A 34 66.129 -14.047 2.598 1.00 0.00 H new ATOM 0 HE3 LYS A 34 66.770 -12.600 1.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 68.336 -14.057 1.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 69.019 -13.650 2.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 68.119 -15.080 2.546 1.00 0.00 H new ATOM 588 N GLN A 35 67.199 -9.048 8.072 1.00 0.00 N ATOM 589 CA GLN A 35 66.823 -8.295 9.199 1.00 0.00 C ATOM 590 C GLN A 35 66.959 -6.818 8.926 1.00 0.00 C ATOM 591 O GLN A 35 67.800 -6.401 8.122 1.00 0.00 O ATOM 592 CB GLN A 35 67.577 -8.673 10.459 1.00 0.00 C ATOM 593 CG GLN A 35 69.061 -8.356 10.504 1.00 0.00 C ATOM 594 CD GLN A 35 69.932 -9.304 9.763 1.00 0.00 C ATOM 595 OE1 GLN A 35 70.989 -8.923 9.282 1.00 0.00 O ATOM 596 NE2 GLN A 35 69.531 -10.539 9.671 1.00 0.00 N ATOM 0 H GLN A 35 68.200 -9.212 7.963 1.00 0.00 H new ATOM 0 HA GLN A 35 65.776 -8.534 9.384 1.00 0.00 H new ATOM 0 HB2 GLN A 35 67.099 -8.172 11.301 1.00 0.00 H new ATOM 0 HB3 GLN A 35 67.456 -9.745 10.616 1.00 0.00 H new ATOM 0 HG2 GLN A 35 69.215 -7.355 10.101 1.00 0.00 H new ATOM 0 HG3 GLN A 35 69.380 -8.333 11.546 1.00 0.00 H new ATOM 0 HE21 GLN A 35 68.642 -10.819 10.086 1.00 0.00 H new ATOM 0 HE22 GLN A 35 70.106 -11.227 9.184 1.00 0.00 H new ATOM 605 N GLN A 36 66.101 -6.048 9.555 1.00 0.00 N ATOM 606 CA GLN A 36 66.078 -4.625 9.465 1.00 0.00 C ATOM 607 C GLN A 36 67.413 -4.049 9.863 1.00 0.00 C ATOM 608 O GLN A 36 67.933 -4.365 10.943 1.00 0.00 O ATOM 609 CB GLN A 36 65.046 -4.096 10.423 1.00 0.00 C ATOM 610 CG GLN A 36 64.422 -2.840 9.946 1.00 0.00 C ATOM 611 CD GLN A 36 63.569 -2.161 10.998 1.00 0.00 C ATOM 612 OE1 GLN A 36 62.371 -2.430 11.127 1.00 0.00 O ATOM 613 NE2 GLN A 36 64.165 -1.275 11.744 1.00 0.00 N ATOM 0 H GLN A 36 65.375 -6.422 10.166 1.00 0.00 H new ATOM 0 HA GLN A 36 65.848 -4.343 8.437 1.00 0.00 H new ATOM 0 HB2 GLN A 36 64.272 -4.849 10.571 1.00 0.00 H new ATOM 0 HB3 GLN A 36 65.511 -3.922 11.393 1.00 0.00 H new ATOM 0 HG2 GLN A 36 65.204 -2.153 9.623 1.00 0.00 H new ATOM 0 HG3 GLN A 36 63.807 -3.056 9.073 1.00 0.00 H new ATOM 0 HE21 GLN A 36 65.157 -1.079 11.609 1.00 0.00 H new ATOM 0 HE22 GLN A 36 63.640 -0.778 12.463 1.00 0.00 H new ATOM 622 N LEU A 37 67.961 -3.224 9.014 1.00 0.00 N ATOM 623 CA LEU A 37 69.194 -2.552 9.298 1.00 0.00 C ATOM 624 C LEU A 37 69.117 -1.681 10.501 1.00 0.00 C ATOM 625 O LEU A 37 68.068 -1.098 10.821 1.00 0.00 O ATOM 626 CB LEU A 37 69.653 -1.704 8.138 1.00 0.00 C ATOM 627 CG LEU A 37 70.636 -2.330 7.191 1.00 0.00 C ATOM 628 CD1 LEU A 37 69.998 -3.425 6.375 1.00 0.00 C ATOM 629 CD2 LEU A 37 71.290 -1.273 6.331 1.00 0.00 C ATOM 0 H LEU A 37 67.562 -3.000 8.103 1.00 0.00 H new ATOM 0 HA LEU A 37 69.911 -3.352 9.485 1.00 0.00 H new ATOM 0 HB2 LEU A 37 68.774 -1.405 7.567 1.00 0.00 H new ATOM 0 HB3 LEU A 37 70.099 -0.793 8.538 1.00 0.00 H new ATOM 0 HG LEU A 37 71.423 -2.805 7.776 1.00 0.00 H new ATOM 0 HD11 LEU A 37 70.739 -3.855 5.701 1.00 0.00 H new ATOM 0 HD12 LEU A 37 69.619 -4.201 7.040 1.00 0.00 H new ATOM 0 HD13 LEU A 37 69.174 -3.012 5.793 1.00 0.00 H new ATOM 0 HD21 LEU A 37 71.999 -1.745 5.651 1.00 0.00 H new ATOM 0 HD22 LEU A 37 70.527 -0.750 5.754 1.00 0.00 H new ATOM 0 HD23 LEU A 37 71.816 -0.561 6.967 1.00 0.00 H new ATOM 641 N LEU A 38 70.219 -1.632 11.180 1.00 0.00 N ATOM 642 CA LEU A 38 70.440 -0.739 12.239 1.00 0.00 C ATOM 643 C LEU A 38 70.448 0.631 11.616 1.00 0.00 C ATOM 644 O LEU A 38 71.081 0.810 10.580 1.00 0.00 O ATOM 645 CB LEU A 38 71.794 -1.037 12.795 1.00 0.00 C ATOM 646 CG LEU A 38 71.913 -1.039 14.305 1.00 0.00 C ATOM 647 CD1 LEU A 38 73.237 -1.630 14.704 1.00 0.00 C ATOM 648 CD2 LEU A 38 71.767 0.360 14.873 1.00 0.00 C ATOM 0 H LEU A 38 71.013 -2.244 10.993 1.00 0.00 H new ATOM 0 HA LEU A 38 69.692 -0.813 13.029 1.00 0.00 H new ATOM 0 HB2 LEU A 38 72.108 -2.013 12.426 1.00 0.00 H new ATOM 0 HB3 LEU A 38 72.496 -0.304 12.397 1.00 0.00 H new ATOM 0 HG LEU A 38 71.105 -1.646 14.714 1.00 0.00 H new ATOM 0 HD11 LEU A 38 73.322 -1.631 15.791 1.00 0.00 H new ATOM 0 HD12 LEU A 38 73.305 -2.653 14.333 1.00 0.00 H new ATOM 0 HD13 LEU A 38 74.044 -1.035 14.277 1.00 0.00 H new ATOM 0 HD21 LEU A 38 71.857 0.323 15.959 1.00 0.00 H new ATOM 0 HD22 LEU A 38 72.548 1.002 14.465 1.00 0.00 H new ATOM 0 HD23 LEU A 38 70.790 0.762 14.604 1.00 0.00 H new ATOM 660 N ARG A 39 69.733 1.570 12.196 1.00 0.00 N ATOM 661 CA ARG A 39 69.574 2.913 11.638 1.00 0.00 C ATOM 662 C ARG A 39 70.926 3.569 11.267 1.00 0.00 C ATOM 663 O ARG A 39 70.985 4.376 10.345 1.00 0.00 O ATOM 664 CB ARG A 39 68.814 3.808 12.609 1.00 0.00 C ATOM 665 CG ARG A 39 68.385 5.140 12.012 1.00 0.00 C ATOM 666 CD ARG A 39 67.256 4.979 10.996 1.00 0.00 C ATOM 667 NE ARG A 39 66.045 4.409 11.610 1.00 0.00 N ATOM 668 CZ ARG A 39 65.039 3.816 10.940 1.00 0.00 C ATOM 669 NH1 ARG A 39 64.998 3.858 9.610 1.00 0.00 N ATOM 670 NH2 ARG A 39 64.053 3.243 11.610 1.00 0.00 N ATOM 0 H ARG A 39 69.237 1.431 13.077 1.00 0.00 H new ATOM 0 HA ARG A 39 69.002 2.803 10.717 1.00 0.00 H new ATOM 0 HB2 ARG A 39 67.930 3.277 12.961 1.00 0.00 H new ATOM 0 HB3 ARG A 39 69.441 3.997 13.481 1.00 0.00 H new ATOM 0 HG2 ARG A 39 68.060 5.807 12.811 1.00 0.00 H new ATOM 0 HG3 ARG A 39 69.241 5.613 11.530 1.00 0.00 H new ATOM 0 HD2 ARG A 39 67.020 5.949 10.559 1.00 0.00 H new ATOM 0 HD3 ARG A 39 67.589 4.335 10.182 1.00 0.00 H new ATOM 0 HE ARG A 39 65.962 4.468 12.625 1.00 0.00 H new ATOM 0 HH11 ARG A 39 65.732 4.342 9.092 1.00 0.00 H new ATOM 0 HH12 ARG A 39 64.233 3.407 9.109 1.00 0.00 H new ATOM 0 HH21 ARG A 39 64.057 3.252 12.630 1.00 0.00 H new ATOM 0 HH22 ARG A 39 63.289 2.793 11.107 1.00 0.00 H new ATOM 684 N ARG A 40 72.009 3.146 11.927 1.00 0.00 N ATOM 685 CA ARG A 40 73.306 3.707 11.702 1.00 0.00 C ATOM 686 C ARG A 40 73.779 3.259 10.334 1.00 0.00 C ATOM 687 O ARG A 40 74.196 4.065 9.511 1.00 0.00 O ATOM 688 CB ARG A 40 74.257 3.200 12.776 1.00 0.00 C ATOM 689 CG ARG A 40 73.832 3.500 14.203 1.00 0.00 C ATOM 690 CD ARG A 40 73.787 4.987 14.490 1.00 0.00 C ATOM 691 NE ARG A 40 73.286 5.242 15.838 1.00 0.00 N ATOM 692 CZ ARG A 40 73.131 6.441 16.394 1.00 0.00 C ATOM 693 NH1 ARG A 40 73.520 7.530 15.753 1.00 0.00 N ATOM 694 NH2 ARG A 40 72.606 6.546 17.603 1.00 0.00 N ATOM 0 H ARG A 40 71.991 2.405 12.628 1.00 0.00 H new ATOM 0 HA ARG A 40 73.273 4.796 11.744 1.00 0.00 H new ATOM 0 HB2 ARG A 40 74.365 2.121 12.664 1.00 0.00 H new ATOM 0 HB3 ARG A 40 75.240 3.638 12.606 1.00 0.00 H new ATOM 0 HG2 ARG A 40 72.848 3.067 14.385 1.00 0.00 H new ATOM 0 HG3 ARG A 40 74.524 3.020 14.894 1.00 0.00 H new ATOM 0 HD2 ARG A 40 74.785 5.413 14.382 1.00 0.00 H new ATOM 0 HD3 ARG A 40 73.148 5.483 13.760 1.00 0.00 H new ATOM 0 HE ARG A 40 73.033 4.431 16.402 1.00 0.00 H new ATOM 0 HH11 ARG A 40 73.941 7.454 14.827 1.00 0.00 H new ATOM 0 HH12 ARG A 40 73.399 8.446 16.184 1.00 0.00 H new ATOM 0 HH21 ARG A 40 72.320 5.708 18.109 1.00 0.00 H new ATOM 0 HH22 ARG A 40 72.487 7.465 18.029 1.00 0.00 H new ATOM 708 N GLU A 41 73.636 1.974 10.102 1.00 0.00 N ATOM 709 CA GLU A 41 73.980 1.310 8.848 1.00 0.00 C ATOM 710 C GLU A 41 73.116 1.867 7.722 1.00 0.00 C ATOM 711 O GLU A 41 73.567 2.031 6.588 1.00 0.00 O ATOM 712 CB GLU A 41 73.669 -0.175 9.026 1.00 0.00 C ATOM 713 CG GLU A 41 74.579 -0.976 9.970 1.00 0.00 C ATOM 714 CD GLU A 41 75.290 -0.205 11.062 1.00 0.00 C ATOM 715 OE1 GLU A 41 74.715 -0.007 12.147 1.00 0.00 O ATOM 716 OE2 GLU A 41 76.438 0.192 10.865 1.00 0.00 O ATOM 0 H GLU A 41 73.264 1.332 10.802 1.00 0.00 H new ATOM 0 HA GLU A 41 75.030 1.469 8.601 1.00 0.00 H new ATOM 0 HB2 GLU A 41 72.645 -0.264 9.388 1.00 0.00 H new ATOM 0 HB3 GLU A 41 73.702 -0.647 8.044 1.00 0.00 H new ATOM 0 HG2 GLU A 41 73.977 -1.753 10.441 1.00 0.00 H new ATOM 0 HG3 GLU A 41 75.333 -1.480 9.366 1.00 0.00 H new ATOM 723 N VAL A 42 71.861 2.153 8.054 1.00 0.00 N ATOM 724 CA VAL A 42 70.926 2.724 7.087 1.00 0.00 C ATOM 725 C VAL A 42 71.438 4.102 6.631 1.00 0.00 C ATOM 726 O VAL A 42 71.416 4.409 5.449 1.00 0.00 O ATOM 727 CB VAL A 42 69.465 2.870 7.632 1.00 0.00 C ATOM 728 CG1 VAL A 42 68.497 3.099 6.489 1.00 0.00 C ATOM 729 CG2 VAL A 42 69.028 1.649 8.394 1.00 0.00 C ATOM 0 H VAL A 42 71.467 2.000 8.982 1.00 0.00 H new ATOM 0 HA VAL A 42 70.880 2.025 6.252 1.00 0.00 H new ATOM 0 HB VAL A 42 69.461 3.725 8.308 1.00 0.00 H new ATOM 0 HG11 VAL A 42 67.486 3.199 6.883 1.00 0.00 H new ATOM 0 HG12 VAL A 42 68.771 4.010 5.957 1.00 0.00 H new ATOM 0 HG13 VAL A 42 68.537 2.253 5.803 1.00 0.00 H new ATOM 0 HG21 VAL A 42 68.009 1.791 8.755 1.00 0.00 H new ATOM 0 HG22 VAL A 42 69.063 0.779 7.738 1.00 0.00 H new ATOM 0 HG23 VAL A 42 69.695 1.491 9.242 1.00 0.00 H new ATOM 739 N TYR A 43 71.921 4.927 7.578 1.00 0.00 N ATOM 740 CA TYR A 43 72.496 6.227 7.217 1.00 0.00 C ATOM 741 C TYR A 43 73.685 6.097 6.326 1.00 0.00 C ATOM 742 O TYR A 43 73.831 6.876 5.401 1.00 0.00 O ATOM 743 CB TYR A 43 72.856 7.087 8.430 1.00 0.00 C ATOM 744 CG TYR A 43 71.661 7.525 9.181 1.00 0.00 C ATOM 745 CD1 TYR A 43 70.606 8.080 8.511 1.00 0.00 C ATOM 746 CD2 TYR A 43 71.553 7.337 10.540 1.00 0.00 C ATOM 747 CE1 TYR A 43 69.476 8.444 9.154 1.00 0.00 C ATOM 748 CE2 TYR A 43 70.404 7.695 11.205 1.00 0.00 C ATOM 749 CZ TYR A 43 69.361 8.253 10.493 1.00 0.00 C ATOM 750 OH TYR A 43 68.188 8.596 11.116 1.00 0.00 O ATOM 0 H TYR A 43 71.924 4.720 8.577 1.00 0.00 H new ATOM 0 HA TYR A 43 71.703 6.737 6.670 1.00 0.00 H new ATOM 0 HB2 TYR A 43 73.511 6.521 9.092 1.00 0.00 H new ATOM 0 HB3 TYR A 43 73.415 7.962 8.099 1.00 0.00 H new ATOM 0 HD1 TYR A 43 70.678 8.230 7.444 1.00 0.00 H new ATOM 0 HD2 TYR A 43 72.377 6.905 11.088 1.00 0.00 H new ATOM 0 HE1 TYR A 43 68.661 8.888 8.601 1.00 0.00 H new ATOM 0 HE2 TYR A 43 70.318 7.542 12.271 1.00 0.00 H new ATOM 0 HH TYR A 43 67.627 9.108 10.497 1.00 0.00 H new ATOM 760 N ASP A 44 74.500 5.084 6.571 1.00 0.00 N ATOM 761 CA ASP A 44 75.723 4.838 5.818 1.00 0.00 C ATOM 762 C ASP A 44 75.455 4.771 4.365 1.00 0.00 C ATOM 763 O ASP A 44 76.210 5.281 3.559 1.00 0.00 O ATOM 764 CB ASP A 44 76.366 3.525 6.239 1.00 0.00 C ATOM 765 CG ASP A 44 77.019 3.553 7.601 1.00 0.00 C ATOM 766 OD1 ASP A 44 77.657 4.567 7.958 1.00 0.00 O ATOM 767 OD2 ASP A 44 76.973 2.558 8.313 1.00 0.00 O ATOM 0 H ASP A 44 74.330 4.399 7.308 1.00 0.00 H new ATOM 0 HA ASP A 44 76.395 5.669 6.030 1.00 0.00 H new ATOM 0 HB2 ASP A 44 75.605 2.744 6.231 1.00 0.00 H new ATOM 0 HB3 ASP A 44 77.115 3.248 5.497 1.00 0.00 H new ATOM 772 N PHE A 45 74.372 4.178 4.056 1.00 0.00 N ATOM 773 CA PHE A 45 73.969 3.939 2.726 1.00 0.00 C ATOM 774 C PHE A 45 73.828 5.266 1.925 1.00 0.00 C ATOM 775 O PHE A 45 74.387 5.395 0.830 1.00 0.00 O ATOM 776 CB PHE A 45 72.658 3.231 2.801 1.00 0.00 C ATOM 777 CG PHE A 45 72.473 2.216 1.787 1.00 0.00 C ATOM 778 CD1 PHE A 45 72.903 0.907 2.003 1.00 0.00 C ATOM 779 CD2 PHE A 45 71.853 2.537 0.622 1.00 0.00 C ATOM 780 CE1 PHE A 45 72.687 -0.039 1.033 1.00 0.00 C ATOM 781 CE2 PHE A 45 71.638 1.603 -0.324 1.00 0.00 C ATOM 782 CZ PHE A 45 72.045 0.315 -0.128 1.00 0.00 C ATOM 0 H PHE A 45 73.711 3.830 4.751 1.00 0.00 H new ATOM 0 HA PHE A 45 74.715 3.341 2.203 1.00 0.00 H new ATOM 0 HB2 PHE A 45 72.563 2.769 3.783 1.00 0.00 H new ATOM 0 HB3 PHE A 45 71.856 3.965 2.715 1.00 0.00 H new ATOM 0 HD1 PHE A 45 73.401 0.641 2.924 1.00 0.00 H new ATOM 0 HD2 PHE A 45 71.529 3.553 0.452 1.00 0.00 H new ATOM 0 HE1 PHE A 45 73.020 -1.056 1.182 1.00 0.00 H new ATOM 0 HE2 PHE A 45 71.141 1.875 -1.243 1.00 0.00 H new ATOM 0 HZ PHE A 45 71.861 -0.429 -0.889 1.00 0.00 H new ATOM 792 N ALA A 46 73.087 6.235 2.481 1.00 0.00 N ATOM 793 CA ALA A 46 72.899 7.548 1.828 1.00 0.00 C ATOM 794 C ALA A 46 74.004 8.533 2.163 1.00 0.00 C ATOM 795 O ALA A 46 74.171 9.539 1.471 1.00 0.00 O ATOM 796 CB ALA A 46 71.558 8.162 2.152 1.00 0.00 C ATOM 0 H ALA A 46 72.608 6.140 3.377 1.00 0.00 H new ATOM 0 HA ALA A 46 72.939 7.344 0.758 1.00 0.00 H new ATOM 0 HB1 ALA A 46 71.468 9.125 1.649 1.00 0.00 H new ATOM 0 HB2 ALA A 46 70.763 7.499 1.812 1.00 0.00 H new ATOM 0 HB3 ALA A 46 71.474 8.306 3.229 1.00 0.00 H new ATOM 802 N ARG A 47 74.723 8.296 3.263 1.00 0.00 N ATOM 803 CA ARG A 47 75.832 9.170 3.632 1.00 0.00 C ATOM 804 C ARG A 47 76.978 8.926 2.684 1.00 0.00 C ATOM 805 O ARG A 47 77.806 9.789 2.438 1.00 0.00 O ATOM 806 CB ARG A 47 76.226 8.974 5.112 1.00 0.00 C ATOM 807 CG ARG A 47 75.499 9.895 6.110 1.00 0.00 C ATOM 808 CD ARG A 47 73.990 9.903 5.923 1.00 0.00 C ATOM 809 NE ARG A 47 73.299 10.667 6.970 1.00 0.00 N ATOM 810 CZ ARG A 47 72.196 11.411 6.787 1.00 0.00 C ATOM 811 NH1 ARG A 47 71.738 11.654 5.567 1.00 0.00 N ATOM 812 NH2 ARG A 47 71.574 11.942 7.829 1.00 0.00 N ATOM 0 H ARG A 47 74.559 7.519 3.903 1.00 0.00 H new ATOM 0 HA ARG A 47 75.531 10.214 3.542 1.00 0.00 H new ATOM 0 HB2 ARG A 47 76.031 7.938 5.389 1.00 0.00 H new ATOM 0 HB3 ARG A 47 77.300 9.134 5.210 1.00 0.00 H new ATOM 0 HG2 ARG A 47 75.732 9.576 7.126 1.00 0.00 H new ATOM 0 HG3 ARG A 47 75.878 10.911 6.000 1.00 0.00 H new ATOM 0 HD2 ARG A 47 73.750 10.328 4.949 1.00 0.00 H new ATOM 0 HD3 ARG A 47 73.621 8.877 5.923 1.00 0.00 H new ATOM 0 HE ARG A 47 73.688 10.629 7.912 1.00 0.00 H new ATOM 0 HH11 ARG A 47 72.224 11.274 4.755 1.00 0.00 H new ATOM 0 HH12 ARG A 47 70.899 12.220 5.441 1.00 0.00 H new ATOM 0 HH21 ARG A 47 71.933 11.786 8.771 1.00 0.00 H new ATOM 0 HH22 ARG A 47 70.736 12.507 7.689 1.00 0.00 H new ATOM 826 N ARG A 48 76.990 7.740 2.150 1.00 0.00 N ATOM 827 CA ARG A 48 77.894 7.352 1.119 1.00 0.00 C ATOM 828 C ARG A 48 77.078 7.281 -0.169 1.00 0.00 C ATOM 829 O ARG A 48 76.090 8.006 -0.305 1.00 0.00 O ATOM 830 CB ARG A 48 78.450 6.014 1.469 1.00 0.00 C ATOM 831 CG ARG A 48 79.154 5.980 2.796 1.00 0.00 C ATOM 832 CD ARG A 48 79.428 4.562 3.202 1.00 0.00 C ATOM 833 NE ARG A 48 80.076 4.485 4.499 1.00 0.00 N ATOM 834 CZ ARG A 48 80.002 3.451 5.333 1.00 0.00 C ATOM 835 NH1 ARG A 48 79.419 2.314 4.954 1.00 0.00 N ATOM 836 NH2 ARG A 48 80.519 3.540 6.535 1.00 0.00 N ATOM 0 H ARG A 48 76.350 6.997 2.432 1.00 0.00 H new ATOM 0 HA ARG A 48 78.722 8.051 1.000 1.00 0.00 H new ATOM 0 HB2 ARG A 48 77.640 5.285 1.479 1.00 0.00 H new ATOM 0 HB3 ARG A 48 79.147 5.705 0.690 1.00 0.00 H new ATOM 0 HG2 ARG A 48 80.090 6.535 2.733 1.00 0.00 H new ATOM 0 HG3 ARG A 48 78.542 6.471 3.553 1.00 0.00 H new ATOM 0 HD2 ARG A 48 78.491 4.005 3.231 1.00 0.00 H new ATOM 0 HD3 ARG A 48 80.059 4.085 2.452 1.00 0.00 H new ATOM 0 HE ARG A 48 80.632 5.287 4.794 1.00 0.00 H new ATOM 0 HH11 ARG A 48 79.024 2.231 4.017 1.00 0.00 H new ATOM 0 HH12 ARG A 48 79.367 1.527 5.601 1.00 0.00 H new ATOM 0 HH21 ARG A 48 80.978 4.402 6.830 1.00 0.00 H new ATOM 0 HH22 ARG A 48 80.462 2.747 7.175 1.00 0.00 H new ATOM 850 N ASP A 49 77.439 6.429 -1.100 1.00 0.00 N ATOM 851 CA ASP A 49 76.716 6.385 -2.353 1.00 0.00 C ATOM 852 C ASP A 49 76.372 4.988 -2.765 1.00 0.00 C ATOM 853 O ASP A 49 76.448 4.649 -3.932 1.00 0.00 O ATOM 854 CB ASP A 49 77.497 7.078 -3.461 1.00 0.00 C ATOM 855 CG ASP A 49 77.463 8.572 -3.349 1.00 0.00 C ATOM 856 OD1 ASP A 49 76.418 9.181 -3.685 1.00 0.00 O ATOM 857 OD2 ASP A 49 78.481 9.179 -2.938 1.00 0.00 O ATOM 0 H ASP A 49 78.212 5.769 -1.019 1.00 0.00 H new ATOM 0 HA ASP A 49 75.781 6.920 -2.189 1.00 0.00 H new ATOM 0 HB2 ASP A 49 78.533 6.740 -3.435 1.00 0.00 H new ATOM 0 HB3 ASP A 49 77.089 6.781 -4.427 1.00 0.00 H new ATOM 862 N LEU A 50 75.937 4.189 -1.841 1.00 0.00 N ATOM 863 CA LEU A 50 75.588 2.822 -2.154 1.00 0.00 C ATOM 864 C LEU A 50 74.243 2.745 -2.864 1.00 0.00 C ATOM 865 O LEU A 50 73.432 3.680 -2.794 1.00 0.00 O ATOM 866 CB LEU A 50 75.618 1.914 -0.916 1.00 0.00 C ATOM 867 CG LEU A 50 76.997 1.689 -0.277 1.00 0.00 C ATOM 868 CD1 LEU A 50 77.493 2.908 0.458 1.00 0.00 C ATOM 869 CD2 LEU A 50 76.998 0.498 0.628 1.00 0.00 C ATOM 0 H LEU A 50 75.812 4.451 -0.863 1.00 0.00 H new ATOM 0 HA LEU A 50 76.351 2.449 -2.837 1.00 0.00 H new ATOM 0 HB2 LEU A 50 74.956 2.340 -0.162 1.00 0.00 H new ATOM 0 HB3 LEU A 50 75.205 0.944 -1.192 1.00 0.00 H new ATOM 0 HG LEU A 50 77.687 1.496 -1.099 1.00 0.00 H new ATOM 0 HD11 LEU A 50 78.471 2.699 0.892 1.00 0.00 H new ATOM 0 HD12 LEU A 50 77.576 3.743 -0.237 1.00 0.00 H new ATOM 0 HD13 LEU A 50 76.791 3.165 1.252 1.00 0.00 H new ATOM 0 HD21 LEU A 50 77.990 0.371 1.061 1.00 0.00 H new ATOM 0 HD22 LEU A 50 76.270 0.646 1.426 1.00 0.00 H new ATOM 0 HD23 LEU A 50 76.735 -0.393 0.058 1.00 0.00 H new ATOM 881 N CYS A 51 74.018 1.672 -3.562 1.00 0.00 N ATOM 882 CA CYS A 51 72.789 1.485 -4.283 1.00 0.00 C ATOM 883 C CYS A 51 71.979 0.377 -3.642 1.00 0.00 C ATOM 884 O CYS A 51 72.542 -0.582 -3.102 1.00 0.00 O ATOM 885 CB CYS A 51 73.056 1.218 -5.773 1.00 0.00 C ATOM 886 SG CYS A 51 74.214 -0.134 -6.110 1.00 0.00 S ATOM 0 H CYS A 51 74.679 0.900 -3.649 1.00 0.00 H new ATOM 0 HA CYS A 51 72.204 2.403 -4.230 1.00 0.00 H new ATOM 0 HB2 CYS A 51 72.108 0.996 -6.263 1.00 0.00 H new ATOM 0 HB3 CYS A 51 73.443 2.130 -6.227 1.00 0.00 H new ATOM 0 HG CYS A 51 74.361 -0.270 -7.395 1.00 0.00 H new ATOM 892 N ILE A 52 70.685 0.506 -3.710 1.00 0.00 N ATOM 893 CA ILE A 52 69.781 -0.397 -3.070 1.00 0.00 C ATOM 894 C ILE A 52 69.588 -1.641 -3.830 1.00 0.00 C ATOM 895 O ILE A 52 69.562 -1.680 -5.067 1.00 0.00 O ATOM 896 CB ILE A 52 68.438 0.281 -2.718 1.00 0.00 C ATOM 897 CG1 ILE A 52 68.715 1.175 -1.573 1.00 0.00 C ATOM 898 CG2 ILE A 52 67.301 -0.707 -2.376 1.00 0.00 C ATOM 899 CD1 ILE A 52 67.540 1.714 -0.960 1.00 0.00 C ATOM 0 H ILE A 52 70.223 1.257 -4.222 1.00 0.00 H new ATOM 0 HA ILE A 52 70.251 -0.684 -2.129 1.00 0.00 H new ATOM 0 HB ILE A 52 68.073 0.820 -3.592 1.00 0.00 H new ATOM 0 HG12 ILE A 52 69.283 0.624 -0.824 1.00 0.00 H new ATOM 0 HG13 ILE A 52 69.346 1.997 -1.911 1.00 0.00 H new ATOM 0 HG21 ILE A 52 66.394 -0.150 -2.141 1.00 0.00 H new ATOM 0 HG22 ILE A 52 67.116 -1.359 -3.230 1.00 0.00 H new ATOM 0 HG23 ILE A 52 67.590 -1.310 -1.515 1.00 0.00 H new ATOM 0 HD11 ILE A 52 67.826 2.359 -0.129 1.00 0.00 H new ATOM 0 HD12 ILE A 52 66.980 2.294 -1.694 1.00 0.00 H new ATOM 0 HD13 ILE A 52 66.917 0.900 -0.590 1.00 0.00 H new ATOM 911 N VAL A 53 69.459 -2.632 -3.068 1.00 0.00 N ATOM 912 CA VAL A 53 69.383 -3.942 -3.467 1.00 0.00 C ATOM 913 C VAL A 53 68.022 -4.488 -3.135 1.00 0.00 C ATOM 914 O VAL A 53 67.609 -4.580 -1.980 1.00 0.00 O ATOM 915 CB VAL A 53 70.501 -4.721 -2.766 1.00 0.00 C ATOM 916 CG1 VAL A 53 71.794 -4.496 -3.516 1.00 0.00 C ATOM 917 CG2 VAL A 53 70.673 -4.182 -1.342 1.00 0.00 C ATOM 0 H VAL A 53 69.399 -2.528 -2.055 1.00 0.00 H new ATOM 0 HA VAL A 53 69.517 -4.035 -4.545 1.00 0.00 H new ATOM 0 HB VAL A 53 70.251 -5.782 -2.740 1.00 0.00 H new ATOM 0 HG11 VAL A 53 72.599 -5.045 -3.027 1.00 0.00 H new ATOM 0 HG12 VAL A 53 71.686 -4.848 -4.542 1.00 0.00 H new ATOM 0 HG13 VAL A 53 72.032 -3.432 -3.521 1.00 0.00 H new ATOM 0 HG21 VAL A 53 71.467 -4.733 -0.838 1.00 0.00 H new ATOM 0 HG22 VAL A 53 70.934 -3.124 -1.382 1.00 0.00 H new ATOM 0 HG23 VAL A 53 69.740 -4.305 -0.791 1.00 0.00 H new ATOM 927 N TYR A 54 67.310 -4.771 -4.143 1.00 0.00 N ATOM 928 CA TYR A 54 66.030 -5.319 -4.014 1.00 0.00 C ATOM 929 C TYR A 54 66.122 -6.770 -4.095 1.00 0.00 C ATOM 930 O TYR A 54 66.523 -7.325 -5.109 1.00 0.00 O ATOM 931 CB TYR A 54 65.109 -4.774 -5.092 1.00 0.00 C ATOM 932 CG TYR A 54 64.909 -3.298 -4.961 1.00 0.00 C ATOM 933 CD1 TYR A 54 65.864 -2.403 -5.408 1.00 0.00 C ATOM 934 CD2 TYR A 54 63.782 -2.796 -4.357 1.00 0.00 C ATOM 935 CE1 TYR A 54 65.692 -1.060 -5.241 1.00 0.00 C ATOM 936 CE2 TYR A 54 63.609 -1.462 -4.202 1.00 0.00 C ATOM 937 CZ TYR A 54 64.552 -0.598 -4.637 1.00 0.00 C ATOM 938 OH TYR A 54 64.377 0.744 -4.423 1.00 0.00 O ATOM 0 H TYR A 54 67.608 -4.624 -5.107 1.00 0.00 H new ATOM 0 HA TYR A 54 65.610 -5.042 -3.047 1.00 0.00 H new ATOM 0 HB2 TYR A 54 65.527 -4.998 -6.074 1.00 0.00 H new ATOM 0 HB3 TYR A 54 64.144 -5.278 -5.034 1.00 0.00 H new ATOM 0 HD1 TYR A 54 66.755 -2.771 -5.894 1.00 0.00 H new ATOM 0 HD2 TYR A 54 63.022 -3.476 -4.000 1.00 0.00 H new ATOM 0 HE1 TYR A 54 66.447 -0.367 -5.582 1.00 0.00 H new ATOM 0 HE2 TYR A 54 62.713 -1.087 -3.729 1.00 0.00 H new ATOM 0 HH TYR A 54 64.531 1.231 -5.259 1.00 0.00 H new ATOM 948 N ARG A 55 65.789 -7.393 -3.034 1.00 0.00 N ATOM 949 CA ARG A 55 65.803 -8.832 -3.049 1.00 0.00 C ATOM 950 C ARG A 55 64.448 -9.180 -3.589 1.00 0.00 C ATOM 951 O ARG A 55 63.446 -8.710 -3.010 1.00 0.00 O ATOM 952 CB ARG A 55 65.971 -9.455 -1.654 1.00 0.00 C ATOM 953 CG ARG A 55 67.069 -10.575 -1.564 1.00 0.00 C ATOM 954 CD ARG A 55 66.705 -11.834 -2.313 1.00 0.00 C ATOM 955 NE ARG A 55 67.780 -12.826 -2.215 1.00 0.00 N ATOM 956 CZ ARG A 55 67.879 -13.947 -2.941 1.00 0.00 C ATOM 957 NH1 ARG A 55 66.935 -14.266 -3.817 1.00 0.00 N ATOM 958 NH2 ARG A 55 68.932 -14.742 -2.787 1.00 0.00 N ATOM 0 H ARG A 55 65.507 -6.959 -2.155 1.00 0.00 H new ATOM 0 HA ARG A 55 66.643 -9.211 -3.632 1.00 0.00 H new ATOM 0 HB2 ARG A 55 66.218 -8.665 -0.945 1.00 0.00 H new ATOM 0 HB3 ARG A 55 65.015 -9.876 -1.341 1.00 0.00 H new ATOM 0 HG2 ARG A 55 68.008 -10.185 -1.958 1.00 0.00 H new ATOM 0 HG3 ARG A 55 67.241 -10.821 -0.516 1.00 0.00 H new ATOM 0 HD2 ARG A 55 65.782 -12.250 -1.908 1.00 0.00 H new ATOM 0 HD3 ARG A 55 66.516 -11.598 -3.360 1.00 0.00 H new ATOM 0 HE ARG A 55 68.518 -12.647 -1.534 1.00 0.00 H new ATOM 0 HH11 ARG A 55 66.127 -13.656 -3.941 1.00 0.00 H new ATOM 0 HH12 ARG A 55 67.017 -15.121 -4.366 1.00 0.00 H new ATOM 0 HH21 ARG A 55 69.662 -14.498 -2.118 1.00 0.00 H new ATOM 0 HH22 ARG A 55 69.011 -15.597 -3.338 1.00 0.00 H new ATOM 972 N ASP A 56 64.394 -9.859 -4.731 1.00 0.00 N ATOM 973 CA ASP A 56 63.127 -10.222 -5.429 1.00 0.00 C ATOM 974 C ASP A 56 62.509 -8.992 -6.104 1.00 0.00 C ATOM 975 O ASP A 56 62.344 -8.945 -7.327 1.00 0.00 O ATOM 976 CB ASP A 56 62.111 -10.894 -4.481 1.00 0.00 C ATOM 977 CG ASP A 56 60.827 -11.294 -5.166 1.00 0.00 C ATOM 978 OD1 ASP A 56 59.898 -10.469 -5.244 1.00 0.00 O ATOM 979 OD2 ASP A 56 60.719 -12.456 -5.609 1.00 0.00 O ATOM 0 H ASP A 56 65.229 -10.185 -5.218 1.00 0.00 H new ATOM 0 HA ASP A 56 63.380 -10.952 -6.197 1.00 0.00 H new ATOM 0 HB2 ASP A 56 62.569 -11.778 -4.038 1.00 0.00 H new ATOM 0 HB3 ASP A 56 61.881 -10.211 -3.664 1.00 0.00 H new ATOM 984 N GLY A 57 62.197 -8.014 -5.306 1.00 0.00 N ATOM 985 CA GLY A 57 61.669 -6.772 -5.781 1.00 0.00 C ATOM 986 C GLY A 57 61.203 -5.930 -4.636 1.00 0.00 C ATOM 987 O GLY A 57 60.206 -5.235 -4.718 1.00 0.00 O ATOM 0 H GLY A 57 62.304 -8.058 -4.293 1.00 0.00 H new ATOM 0 HA2 GLY A 57 62.433 -6.238 -6.346 1.00 0.00 H new ATOM 0 HA3 GLY A 57 60.840 -6.959 -6.464 1.00 0.00 H new ATOM 991 N ASN A 58 61.932 -5.999 -3.548 1.00 0.00 N ATOM 992 CA ASN A 58 61.569 -5.284 -2.340 1.00 0.00 C ATOM 993 C ASN A 58 62.814 -4.583 -1.864 1.00 0.00 C ATOM 994 O ASN A 58 63.897 -5.108 -2.068 1.00 0.00 O ATOM 995 CB ASN A 58 61.163 -6.258 -1.271 1.00 0.00 C ATOM 996 CG ASN A 58 60.268 -7.390 -1.702 1.00 0.00 C ATOM 997 OD1 ASN A 58 59.043 -7.288 -1.671 1.00 0.00 O ATOM 998 ND2 ASN A 58 60.886 -8.489 -2.099 1.00 0.00 N ATOM 0 H ASN A 58 62.789 -6.547 -3.471 1.00 0.00 H new ATOM 0 HA ASN A 58 60.747 -4.596 -2.538 1.00 0.00 H new ATOM 0 HB2 ASN A 58 62.067 -6.684 -0.836 1.00 0.00 H new ATOM 0 HB3 ASN A 58 60.658 -5.705 -0.479 1.00 0.00 H new ATOM 0 HD21 ASN A 58 60.344 -9.300 -2.397 1.00 0.00 H new ATOM 0 HD22 ASN A 58 61.905 -8.526 -2.107 1.00 0.00 H new ATOM 1005 N PRO A 59 62.714 -3.400 -1.249 1.00 0.00 N ATOM 1006 CA PRO A 59 63.878 -2.606 -0.913 1.00 0.00 C ATOM 1007 C PRO A 59 64.608 -2.934 0.395 1.00 0.00 C ATOM 1008 O PRO A 59 64.111 -2.855 1.642 1.00 0.00 O ATOM 1009 CB PRO A 59 63.378 -1.169 -0.945 1.00 0.00 C ATOM 1010 CG PRO A 59 61.897 -1.266 -1.223 1.00 0.00 C ATOM 1011 CD PRO A 59 61.505 -2.683 -0.904 1.00 0.00 C ATOM 0 HA PRO A 59 64.666 -2.825 -1.634 1.00 0.00 H new ATOM 0 HB2 PRO A 59 63.568 -0.666 0.003 1.00 0.00 H new ATOM 0 HB3 PRO A 59 63.886 -0.593 -1.719 1.00 0.00 H new ATOM 0 HG2 PRO A 59 61.338 -0.559 -0.609 1.00 0.00 H new ATOM 0 HG3 PRO A 59 61.679 -1.026 -2.264 1.00 0.00 H new ATOM 0 HD2 PRO A 59 61.239 -2.809 0.145 1.00 0.00 H new ATOM 0 HD3 PRO A 59 60.649 -3.014 -1.492 1.00 0.00 H new ATOM 1019 N TYR A 60 65.795 -3.239 0.191 1.00 0.00 N ATOM 1020 CA TYR A 60 66.550 -3.543 1.226 1.00 0.00 C ATOM 1021 C TYR A 60 67.840 -2.898 1.035 1.00 0.00 C ATOM 1022 O TYR A 60 68.250 -2.553 -0.079 1.00 0.00 O ATOM 1023 CB TYR A 60 66.675 -5.038 1.433 1.00 0.00 C ATOM 1024 CG TYR A 60 65.431 -5.836 1.301 1.00 0.00 C ATOM 1025 CD1 TYR A 60 64.503 -5.831 2.275 1.00 0.00 C ATOM 1026 CD2 TYR A 60 65.210 -6.605 0.200 1.00 0.00 C ATOM 1027 CE1 TYR A 60 63.359 -6.585 2.183 1.00 0.00 C ATOM 1028 CE2 TYR A 60 64.074 -7.360 0.080 1.00 0.00 C ATOM 1029 CZ TYR A 60 63.151 -7.344 1.090 1.00 0.00 C ATOM 1030 OH TYR A 60 62.011 -8.104 1.000 1.00 0.00 O ATOM 0 H TYR A 60 66.251 -3.277 -0.721 1.00 0.00 H new ATOM 0 HA TYR A 60 66.086 -3.176 2.141 1.00 0.00 H new ATOM 0 HB2 TYR A 60 67.402 -5.421 0.717 1.00 0.00 H new ATOM 0 HB3 TYR A 60 67.086 -5.210 2.428 1.00 0.00 H new ATOM 0 HD1 TYR A 60 64.662 -5.219 3.151 1.00 0.00 H new ATOM 0 HD2 TYR A 60 65.943 -6.620 -0.593 1.00 0.00 H new ATOM 0 HE1 TYR A 60 62.632 -6.569 2.981 1.00 0.00 H new ATOM 0 HE2 TYR A 60 63.908 -7.961 -0.802 1.00 0.00 H new ATOM 0 HH TYR A 60 61.286 -7.666 1.493 1.00 0.00 H new ATOM 1040 N ALA A 61 68.405 -2.668 2.076 1.00 0.00 N ATOM 1041 CA ALA A 61 69.625 -2.099 2.178 1.00 0.00 C ATOM 1042 C ALA A 61 70.635 -3.220 2.315 1.00 0.00 C ATOM 1043 O ALA A 61 70.290 -4.408 2.243 1.00 0.00 O ATOM 1044 CB ALA A 61 69.593 -1.301 3.416 1.00 0.00 C ATOM 0 H ALA A 61 67.993 -2.892 2.982 1.00 0.00 H new ATOM 0 HA ALA A 61 69.884 -1.478 1.321 1.00 0.00 H new ATOM 0 HB1 ALA A 61 70.556 -0.811 3.558 1.00 0.00 H new ATOM 0 HB2 ALA A 61 68.810 -0.547 3.342 1.00 0.00 H new ATOM 0 HB3 ALA A 61 69.389 -1.954 4.265 1.00 0.00 H new ATOM 1050 N VAL A 62 71.824 -2.865 2.523 1.00 0.00 N ATOM 1051 CA VAL A 62 72.878 -3.786 2.722 1.00 0.00 C ATOM 1052 C VAL A 62 73.306 -3.621 4.174 1.00 0.00 C ATOM 1053 O VAL A 62 73.756 -2.546 4.553 1.00 0.00 O ATOM 1054 CB VAL A 62 74.015 -3.451 1.705 1.00 0.00 C ATOM 1055 CG1 VAL A 62 75.303 -4.100 2.022 1.00 0.00 C ATOM 1056 CG2 VAL A 62 73.589 -3.768 0.282 1.00 0.00 C ATOM 0 H VAL A 62 72.117 -1.889 2.564 1.00 0.00 H new ATOM 0 HA VAL A 62 72.597 -4.825 2.550 1.00 0.00 H new ATOM 0 HB VAL A 62 74.184 -2.378 1.793 1.00 0.00 H new ATOM 0 HG11 VAL A 62 76.045 -3.822 1.273 1.00 0.00 H new ATOM 0 HG12 VAL A 62 75.641 -3.776 3.006 1.00 0.00 H new ATOM 0 HG13 VAL A 62 75.175 -5.182 2.021 1.00 0.00 H new ATOM 0 HG21 VAL A 62 74.401 -3.525 -0.404 1.00 0.00 H new ATOM 0 HG22 VAL A 62 73.351 -4.829 0.201 1.00 0.00 H new ATOM 0 HG23 VAL A 62 72.709 -3.179 0.026 1.00 0.00 H new ATOM 1066 N CYS A 63 73.039 -4.643 5.008 1.00 0.00 N ATOM 1067 CA CYS A 63 73.327 -4.552 6.445 1.00 0.00 C ATOM 1068 C CYS A 63 74.817 -4.413 6.774 1.00 0.00 C ATOM 1069 O CYS A 63 75.651 -4.513 5.919 1.00 0.00 O ATOM 1070 CB CYS A 63 72.775 -5.757 7.162 1.00 0.00 C ATOM 1071 SG CYS A 63 73.852 -7.220 7.113 1.00 0.00 S ATOM 0 H CYS A 63 72.629 -5.529 4.713 1.00 0.00 H new ATOM 0 HA CYS A 63 72.841 -3.638 6.787 1.00 0.00 H new ATOM 0 HB2 CYS A 63 72.590 -5.492 8.203 1.00 0.00 H new ATOM 0 HB3 CYS A 63 71.811 -6.016 6.723 1.00 0.00 H new ATOM 0 HG CYS A 63 73.316 -8.177 7.812 1.00 0.00 H new ATOM 1076 N ASP A 64 75.099 -4.280 8.069 1.00 0.00 N ATOM 1077 CA ASP A 64 76.464 -4.110 8.642 1.00 0.00 C ATOM 1078 C ASP A 64 77.437 -5.175 8.142 1.00 0.00 C ATOM 1079 O ASP A 64 78.575 -4.875 7.743 1.00 0.00 O ATOM 1080 CB ASP A 64 76.366 -4.219 10.161 1.00 0.00 C ATOM 1081 CG ASP A 64 77.700 -4.113 10.882 1.00 0.00 C ATOM 1082 OD1 ASP A 64 78.347 -5.162 11.126 1.00 0.00 O ATOM 1083 OD2 ASP A 64 78.090 -2.987 11.271 1.00 0.00 O ATOM 0 H ASP A 64 74.372 -4.286 8.784 1.00 0.00 H new ATOM 0 HA ASP A 64 76.842 -3.137 8.330 1.00 0.00 H new ATOM 0 HB2 ASP A 64 75.704 -3.434 10.528 1.00 0.00 H new ATOM 0 HB3 ASP A 64 75.903 -5.172 10.416 1.00 0.00 H new ATOM 1088 N LYS A 65 76.969 -6.401 8.155 1.00 0.00 N ATOM 1089 CA LYS A 65 77.743 -7.563 7.747 1.00 0.00 C ATOM 1090 C LYS A 65 78.088 -7.455 6.280 1.00 0.00 C ATOM 1091 O LYS A 65 79.222 -7.654 5.871 1.00 0.00 O ATOM 1092 CB LYS A 65 76.892 -8.801 7.953 1.00 0.00 C ATOM 1093 CG LYS A 65 76.479 -9.049 9.378 1.00 0.00 C ATOM 1094 CD LYS A 65 75.375 -10.072 9.430 1.00 0.00 C ATOM 1095 CE LYS A 65 75.782 -11.421 8.861 1.00 0.00 C ATOM 1096 NZ LYS A 65 74.647 -12.359 8.837 1.00 0.00 N ATOM 0 H LYS A 65 76.021 -6.629 8.455 1.00 0.00 H new ATOM 0 HA LYS A 65 78.659 -7.620 8.335 1.00 0.00 H new ATOM 0 HB2 LYS A 65 75.996 -8.716 7.339 1.00 0.00 H new ATOM 0 HB3 LYS A 65 77.444 -9.669 7.593 1.00 0.00 H new ATOM 0 HG2 LYS A 65 77.335 -9.397 9.957 1.00 0.00 H new ATOM 0 HG3 LYS A 65 76.143 -8.118 9.834 1.00 0.00 H new ATOM 0 HD2 LYS A 65 75.057 -10.202 10.465 1.00 0.00 H new ATOM 0 HD3 LYS A 65 74.514 -9.696 8.877 1.00 0.00 H new ATOM 0 HE2 LYS A 65 76.169 -11.290 7.850 1.00 0.00 H new ATOM 0 HE3 LYS A 65 76.590 -11.841 9.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 74.988 -13.310 8.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 74.199 -12.386 9.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 73.952 -12.045 8.130 1.00 0.00 H new