USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=16 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= 0.497 K(o=0.44,f=-0.11) USER MOD Set 1.2: A 60 TYR OH : rot 30:sc= -0.0583 USER MOD Set 2.1: A 30 CYS SG : rot -162:sc= 1.87 USER MOD Set 2.2: A 33 CYS SG : rot 138:sc= 0.824 USER MOD Set 2.3: A 63 CYS SG : rot 1:sc= 0.417 USER MOD Set 3.1: A 24 HIS : no HD1:sc= -1.14 K(o=-0.65,f=-7!) USER MOD Set 3.2: A 43 TYR OH : rot -14:sc= 0.495 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -2.16! C(o=-2.2!,f=-2.7!) USER MOD Single : A 16 CYS SG : rot 72:sc= -1.06 USER MOD Single : A 17 THR OG1 : rot 79:sc= 0.0144 USER MOD Single : A 20 GLN :FLIP amide:sc= 0 F(o=-0.88,f=0) USER MOD Single : A 21 THR OG1 : rot 162:sc= -0.923! USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 169:sc= 1.28 (180deg=1.12) USER MOD Single : A 35 GLN :FLIP amide:sc= 0 F(o=-1.9!,f=0) USER MOD Single : A 36 GLN : amide:sc= -1.11 X(o=-1.1,f=-1.2) USER MOD Single : A 51 CYS SG : rot 23:sc= 0.0174 USER MOD Single : A 54 TYR OH : rot 46:sc= 0.23 USER MOD Single : A 65 LYS NZ :NH3+ -174:sc= 1.29 (180deg=1.22) USER MOD ----------------------------------------------------------------- ATOM 156 N PRO A 9 63.683 3.262 -6.737 1.00 0.00 N ATOM 157 CA PRO A 9 64.941 3.888 -7.166 1.00 0.00 C ATOM 158 C PRO A 9 66.123 2.938 -6.964 1.00 0.00 C ATOM 159 O PRO A 9 65.990 1.717 -7.061 1.00 0.00 O ATOM 160 CB PRO A 9 65.107 5.062 -6.194 1.00 0.00 C ATOM 161 CG PRO A 9 64.293 4.735 -5.020 1.00 0.00 C ATOM 162 CD PRO A 9 63.280 3.707 -5.402 1.00 0.00 C ATOM 0 HA PRO A 9 64.916 4.168 -8.219 1.00 0.00 H new ATOM 0 HB2 PRO A 9 66.153 5.195 -5.918 1.00 0.00 H new ATOM 0 HB3 PRO A 9 64.776 5.995 -6.650 1.00 0.00 H new ATOM 0 HG2 PRO A 9 64.926 4.359 -4.216 1.00 0.00 H new ATOM 0 HG3 PRO A 9 63.798 5.630 -4.644 1.00 0.00 H new ATOM 0 HD2 PRO A 9 63.272 2.878 -4.694 1.00 0.00 H new ATOM 0 HD3 PRO A 9 62.274 4.127 -5.412 1.00 0.00 H new ATOM 170 N ARG A 10 67.280 3.517 -6.780 1.00 0.00 N ATOM 171 CA ARG A 10 68.459 2.826 -6.400 1.00 0.00 C ATOM 172 C ARG A 10 69.165 3.584 -5.301 1.00 0.00 C ATOM 173 O ARG A 10 70.171 3.127 -4.783 1.00 0.00 O ATOM 174 CB ARG A 10 69.351 2.634 -7.600 1.00 0.00 C ATOM 175 CG ARG A 10 68.874 1.529 -8.506 1.00 0.00 C ATOM 176 CD ARG A 10 69.303 0.160 -8.005 1.00 0.00 C ATOM 177 NE ARG A 10 70.722 -0.075 -8.292 1.00 0.00 N ATOM 178 CZ ARG A 10 71.417 -1.172 -7.981 1.00 0.00 C ATOM 179 NH1 ARG A 10 70.984 -2.002 -7.051 1.00 0.00 N ATOM 180 NH2 ARG A 10 72.585 -1.378 -8.535 1.00 0.00 N ATOM 0 H ARG A 10 67.420 4.520 -6.898 1.00 0.00 H new ATOM 0 HA ARG A 10 68.198 1.840 -6.015 1.00 0.00 H new ATOM 0 HB2 ARG A 10 69.400 3.565 -8.164 1.00 0.00 H new ATOM 0 HB3 ARG A 10 70.364 2.411 -7.263 1.00 0.00 H new ATOM 0 HG2 ARG A 10 67.787 1.564 -8.580 1.00 0.00 H new ATOM 0 HG3 ARG A 10 69.267 1.688 -9.510 1.00 0.00 H new ATOM 0 HD2 ARG A 10 69.127 0.088 -6.932 1.00 0.00 H new ATOM 0 HD3 ARG A 10 68.698 -0.613 -8.479 1.00 0.00 H new ATOM 0 HE ARG A 10 71.225 0.670 -8.775 1.00 0.00 H new ATOM 0 HH11 ARG A 10 70.110 -1.809 -6.562 1.00 0.00 H new ATOM 0 HH12 ARG A 10 71.523 -2.837 -6.822 1.00 0.00 H new ATOM 0 HH21 ARG A 10 72.960 -0.702 -9.201 1.00 0.00 H new ATOM 0 HH22 ARG A 10 73.120 -2.214 -8.301 1.00 0.00 H new ATOM 194 N LYS A 11 68.640 4.748 -4.929 1.00 0.00 N ATOM 195 CA LYS A 11 69.231 5.478 -3.863 1.00 0.00 C ATOM 196 C LYS A 11 68.308 5.556 -2.688 1.00 0.00 C ATOM 197 O LYS A 11 67.090 5.697 -2.844 1.00 0.00 O ATOM 198 CB LYS A 11 69.638 6.857 -4.280 1.00 0.00 C ATOM 199 CG LYS A 11 70.617 6.884 -5.426 1.00 0.00 C ATOM 200 CD LYS A 11 71.260 8.228 -5.509 1.00 0.00 C ATOM 201 CE LYS A 11 72.276 8.301 -6.624 1.00 0.00 C ATOM 202 NZ LYS A 11 72.919 9.619 -6.672 1.00 0.00 N ATOM 0 H LYS A 11 67.821 5.182 -5.354 1.00 0.00 H new ATOM 0 HA LYS A 11 70.131 4.935 -3.575 1.00 0.00 H new ATOM 0 HB2 LYS A 11 68.747 7.418 -4.562 1.00 0.00 H new ATOM 0 HB3 LYS A 11 70.080 7.369 -3.425 1.00 0.00 H new ATOM 0 HG2 LYS A 11 71.377 6.115 -5.286 1.00 0.00 H new ATOM 0 HG3 LYS A 11 70.104 6.658 -6.361 1.00 0.00 H new ATOM 0 HD2 LYS A 11 70.494 8.987 -5.666 1.00 0.00 H new ATOM 0 HD3 LYS A 11 71.746 8.457 -4.560 1.00 0.00 H new ATOM 0 HE2 LYS A 11 73.033 7.530 -6.481 1.00 0.00 H new ATOM 0 HE3 LYS A 11 71.789 8.097 -7.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 73.612 9.639 -7.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 72.198 10.351 -6.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 73.404 9.802 -5.770 1.00 0.00 H new ATOM 216 N LEU A 12 68.896 5.487 -1.522 1.00 0.00 N ATOM 217 CA LEU A 12 68.198 5.523 -0.256 1.00 0.00 C ATOM 218 C LEU A 12 67.273 6.747 -0.045 1.00 0.00 C ATOM 219 O LEU A 12 66.085 6.560 0.220 1.00 0.00 O ATOM 220 CB LEU A 12 69.188 5.391 0.893 1.00 0.00 C ATOM 221 CG LEU A 12 68.607 5.619 2.270 1.00 0.00 C ATOM 222 CD1 LEU A 12 67.551 4.596 2.578 1.00 0.00 C ATOM 223 CD2 LEU A 12 69.671 5.570 3.297 1.00 0.00 C ATOM 0 H LEU A 12 69.907 5.401 -1.421 1.00 0.00 H new ATOM 0 HA LEU A 12 67.523 4.667 -0.276 1.00 0.00 H new ATOM 0 HB2 LEU A 12 69.627 4.394 0.861 1.00 0.00 H new ATOM 0 HB3 LEU A 12 70.000 6.101 0.736 1.00 0.00 H new ATOM 0 HG LEU A 12 68.149 6.608 2.283 1.00 0.00 H new ATOM 0 HD11 LEU A 12 67.147 4.779 3.574 1.00 0.00 H new ATOM 0 HD12 LEU A 12 66.750 4.667 1.842 1.00 0.00 H new ATOM 0 HD13 LEU A 12 67.989 3.599 2.542 1.00 0.00 H new ATOM 0 HD21 LEU A 12 69.234 5.736 4.282 1.00 0.00 H new ATOM 0 HD22 LEU A 12 70.154 4.593 3.274 1.00 0.00 H new ATOM 0 HD23 LEU A 12 70.410 6.345 3.093 1.00 0.00 H new ATOM 235 N PRO A 13 67.764 8.006 -0.171 1.00 0.00 N ATOM 236 CA PRO A 13 66.939 9.181 0.146 1.00 0.00 C ATOM 237 C PRO A 13 65.774 9.313 -0.839 1.00 0.00 C ATOM 238 O PRO A 13 64.658 9.703 -0.480 1.00 0.00 O ATOM 239 CB PRO A 13 67.950 10.333 0.048 1.00 0.00 C ATOM 240 CG PRO A 13 68.937 9.872 -0.958 1.00 0.00 C ATOM 241 CD PRO A 13 69.109 8.412 -0.675 1.00 0.00 C ATOM 0 HA PRO A 13 66.454 9.142 1.121 1.00 0.00 H new ATOM 0 HB2 PRO A 13 67.468 11.260 -0.264 1.00 0.00 H new ATOM 0 HB3 PRO A 13 68.424 10.528 1.010 1.00 0.00 H new ATOM 0 HG2 PRO A 13 68.577 10.040 -1.973 1.00 0.00 H new ATOM 0 HG3 PRO A 13 69.881 10.408 -0.862 1.00 0.00 H new ATOM 0 HD2 PRO A 13 69.388 7.858 -1.571 1.00 0.00 H new ATOM 0 HD3 PRO A 13 69.888 8.234 0.066 1.00 0.00 H new ATOM 249 N GLN A 14 66.039 8.920 -2.060 1.00 0.00 N ATOM 250 CA GLN A 14 65.059 8.910 -3.111 1.00 0.00 C ATOM 251 C GLN A 14 63.997 7.851 -2.841 1.00 0.00 C ATOM 252 O GLN A 14 62.832 8.066 -3.096 1.00 0.00 O ATOM 253 CB GLN A 14 65.738 8.671 -4.443 1.00 0.00 C ATOM 254 CG GLN A 14 66.740 9.751 -4.808 1.00 0.00 C ATOM 255 CD GLN A 14 67.483 9.482 -6.096 1.00 0.00 C ATOM 256 OE1 GLN A 14 68.627 9.880 -6.246 1.00 0.00 O ATOM 257 NE2 GLN A 14 66.853 8.830 -7.032 1.00 0.00 N ATOM 0 H GLN A 14 66.959 8.593 -2.354 1.00 0.00 H new ATOM 0 HA GLN A 14 64.562 9.880 -3.144 1.00 0.00 H new ATOM 0 HB2 GLN A 14 66.247 7.707 -4.416 1.00 0.00 H new ATOM 0 HB3 GLN A 14 64.980 8.610 -5.224 1.00 0.00 H new ATOM 0 HG2 GLN A 14 66.218 10.704 -4.892 1.00 0.00 H new ATOM 0 HG3 GLN A 14 67.462 9.853 -3.997 1.00 0.00 H new ATOM 0 HE21 GLN A 14 65.897 8.510 -6.876 1.00 0.00 H new ATOM 0 HE22 GLN A 14 67.316 8.639 -7.921 1.00 0.00 H new ATOM 266 N LEU A 15 64.412 6.712 -2.302 1.00 0.00 N ATOM 267 CA LEU A 15 63.504 5.655 -1.949 1.00 0.00 C ATOM 268 C LEU A 15 62.589 6.079 -0.838 1.00 0.00 C ATOM 269 O LEU A 15 61.419 5.755 -0.834 1.00 0.00 O ATOM 270 CB LEU A 15 64.280 4.463 -1.505 1.00 0.00 C ATOM 271 CG LEU A 15 63.469 3.306 -1.022 1.00 0.00 C ATOM 272 CD1 LEU A 15 62.603 2.743 -2.126 1.00 0.00 C ATOM 273 CD2 LEU A 15 64.379 2.283 -0.506 1.00 0.00 C ATOM 0 H LEU A 15 65.390 6.505 -2.101 1.00 0.00 H new ATOM 0 HA LEU A 15 62.904 5.414 -2.826 1.00 0.00 H new ATOM 0 HB2 LEU A 15 64.901 4.127 -2.335 1.00 0.00 H new ATOM 0 HB3 LEU A 15 64.955 4.769 -0.706 1.00 0.00 H new ATOM 0 HG LEU A 15 62.800 3.641 -0.230 1.00 0.00 H new ATOM 0 HD11 LEU A 15 62.025 1.902 -1.742 1.00 0.00 H new ATOM 0 HD12 LEU A 15 61.924 3.516 -2.486 1.00 0.00 H new ATOM 0 HD13 LEU A 15 63.235 2.404 -2.947 1.00 0.00 H new ATOM 0 HD21 LEU A 15 63.802 1.430 -0.149 1.00 0.00 H new ATOM 0 HD22 LEU A 15 65.051 1.959 -1.301 1.00 0.00 H new ATOM 0 HD23 LEU A 15 64.963 2.697 0.317 1.00 0.00 H new ATOM 285 N CYS A 16 63.128 6.787 0.096 1.00 0.00 N ATOM 286 CA CYS A 16 62.350 7.293 1.207 1.00 0.00 C ATOM 287 C CYS A 16 61.237 8.198 0.667 1.00 0.00 C ATOM 288 O CYS A 16 60.110 8.152 1.132 1.00 0.00 O ATOM 289 CB CYS A 16 63.268 8.047 2.155 1.00 0.00 C ATOM 290 SG CYS A 16 64.630 7.054 2.793 1.00 0.00 S ATOM 0 H CYS A 16 64.116 7.038 0.123 1.00 0.00 H new ATOM 0 HA CYS A 16 61.888 6.474 1.758 1.00 0.00 H new ATOM 0 HB2 CYS A 16 63.675 8.915 1.637 1.00 0.00 H new ATOM 0 HB3 CYS A 16 62.681 8.422 2.993 1.00 0.00 H new ATOM 0 HG CYS A 16 65.492 6.838 1.844 1.00 0.00 H new ATOM 296 N THR A 17 61.574 8.952 -0.361 1.00 0.00 N ATOM 297 CA THR A 17 60.652 9.800 -1.088 1.00 0.00 C ATOM 298 C THR A 17 59.509 8.964 -1.701 1.00 0.00 C ATOM 299 O THR A 17 58.338 9.367 -1.707 1.00 0.00 O ATOM 300 CB THR A 17 61.438 10.539 -2.187 1.00 0.00 C ATOM 301 OG1 THR A 17 62.240 11.604 -1.628 1.00 0.00 O ATOM 302 CG2 THR A 17 60.568 11.013 -3.339 1.00 0.00 C ATOM 0 H THR A 17 62.526 8.992 -0.724 1.00 0.00 H new ATOM 0 HA THR A 17 60.199 10.522 -0.409 1.00 0.00 H new ATOM 0 HB THR A 17 62.117 9.808 -2.627 1.00 0.00 H new ATOM 0 HG1 THR A 17 63.053 11.227 -1.231 1.00 0.00 H new ATOM 0 HG21 THR A 17 61.187 11.525 -4.076 1.00 0.00 H new ATOM 0 HG22 THR A 17 60.083 10.156 -3.805 1.00 0.00 H new ATOM 0 HG23 THR A 17 59.809 11.699 -2.963 1.00 0.00 H new ATOM 310 N GLU A 18 59.867 7.800 -2.161 1.00 0.00 N ATOM 311 CA GLU A 18 58.966 6.864 -2.768 1.00 0.00 C ATOM 312 C GLU A 18 57.981 6.309 -1.763 1.00 0.00 C ATOM 313 O GLU A 18 56.773 6.308 -1.985 1.00 0.00 O ATOM 314 CB GLU A 18 59.785 5.806 -3.383 1.00 0.00 C ATOM 315 CG GLU A 18 60.631 6.356 -4.511 1.00 0.00 C ATOM 316 CD GLU A 18 59.843 6.970 -5.635 1.00 0.00 C ATOM 317 OE1 GLU A 18 59.433 8.147 -5.520 1.00 0.00 O ATOM 318 OE2 GLU A 18 59.648 6.306 -6.671 1.00 0.00 O ATOM 0 H GLU A 18 60.830 7.465 -2.122 1.00 0.00 H new ATOM 0 HA GLU A 18 58.360 7.356 -3.529 1.00 0.00 H new ATOM 0 HB2 GLU A 18 60.429 5.356 -2.628 1.00 0.00 H new ATOM 0 HB3 GLU A 18 59.138 5.015 -3.762 1.00 0.00 H new ATOM 0 HG2 GLU A 18 61.310 7.107 -4.107 1.00 0.00 H new ATOM 0 HG3 GLU A 18 61.247 5.552 -4.912 1.00 0.00 H new ATOM 325 N LEU A 19 58.508 5.860 -0.641 1.00 0.00 N ATOM 326 CA LEU A 19 57.715 5.476 0.505 1.00 0.00 C ATOM 327 C LEU A 19 57.052 6.676 1.188 1.00 0.00 C ATOM 328 O LEU A 19 56.357 6.503 2.208 1.00 0.00 O ATOM 329 CB LEU A 19 58.578 4.738 1.513 1.00 0.00 C ATOM 330 CG LEU A 19 58.955 3.295 1.197 1.00 0.00 C ATOM 331 CD1 LEU A 19 60.165 3.218 0.320 1.00 0.00 C ATOM 332 CD2 LEU A 19 59.169 2.535 2.460 1.00 0.00 C ATOM 0 H LEU A 19 59.512 5.751 -0.500 1.00 0.00 H new ATOM 0 HA LEU A 19 56.923 4.824 0.138 1.00 0.00 H new ATOM 0 HB2 LEU A 19 59.500 5.305 1.645 1.00 0.00 H new ATOM 0 HB3 LEU A 19 58.058 4.747 2.471 1.00 0.00 H new ATOM 0 HG LEU A 19 58.129 2.844 0.647 1.00 0.00 H new ATOM 0 HD11 LEU A 19 60.402 2.173 0.117 1.00 0.00 H new ATOM 0 HD12 LEU A 19 59.967 3.734 -0.619 1.00 0.00 H new ATOM 0 HD13 LEU A 19 61.009 3.690 0.822 1.00 0.00 H new ATOM 0 HD21 LEU A 19 59.438 1.505 2.224 1.00 0.00 H new ATOM 0 HD22 LEU A 19 59.973 2.998 3.032 1.00 0.00 H new ATOM 0 HD23 LEU A 19 58.253 2.545 3.050 1.00 0.00 H new ATOM 344 N GLN A 20 57.284 7.885 0.642 1.00 0.00 N ATOM 345 CA GLN A 20 56.669 9.127 1.118 1.00 0.00 C ATOM 346 C GLN A 20 56.997 9.360 2.581 1.00 0.00 C ATOM 347 O GLN A 20 56.158 9.795 3.381 1.00 0.00 O ATOM 348 CB GLN A 20 55.186 9.036 0.904 1.00 0.00 C ATOM 349 CG GLN A 20 54.788 8.947 -0.551 1.00 0.00 C ATOM 350 CD GLN A 20 53.302 8.790 -0.739 1.00 0.00 C ATOM 351 OE1 GLN A 20 52.519 9.388 0.126 1.00 0.00 O flip ATOM 352 NE2 GLN A 20 52.858 8.155 -1.693 1.00 0.00 N flip ATOM 0 H GLN A 20 57.911 8.022 -0.150 1.00 0.00 H new ATOM 0 HA GLN A 20 57.065 9.975 0.560 1.00 0.00 H new ATOM 0 HB2 GLN A 20 54.805 8.161 1.430 1.00 0.00 H new ATOM 0 HB3 GLN A 20 54.709 9.909 1.350 1.00 0.00 H new ATOM 0 HG2 GLN A 20 55.123 9.845 -1.071 1.00 0.00 H new ATOM 0 HG3 GLN A 20 55.300 8.102 -1.012 1.00 0.00 H new ATOM 0 HE21 GLN A 20 53.497 7.702 -2.346 1.00 0.00 H new ATOM 0 HE22 GLN A 20 51.850 8.081 -1.831 1.00 0.00 H new ATOM 361 N THR A 21 58.212 9.097 2.905 1.00 0.00 N ATOM 362 CA THR A 21 58.680 9.203 4.232 1.00 0.00 C ATOM 363 C THR A 21 60.166 9.611 4.194 1.00 0.00 C ATOM 364 O THR A 21 60.666 10.057 3.156 1.00 0.00 O ATOM 365 CB THR A 21 58.474 7.841 4.959 1.00 0.00 C ATOM 366 OG1 THR A 21 58.705 7.996 6.342 1.00 0.00 O ATOM 367 CG2 THR A 21 59.404 6.757 4.415 1.00 0.00 C ATOM 0 H THR A 21 58.921 8.796 2.237 1.00 0.00 H new ATOM 0 HA THR A 21 58.126 9.962 4.784 1.00 0.00 H new ATOM 0 HB THR A 21 57.445 7.528 4.780 1.00 0.00 H new ATOM 0 HG1 THR A 21 58.305 7.244 6.827 1.00 0.00 H new ATOM 0 HG21 THR A 21 59.227 5.824 4.950 1.00 0.00 H new ATOM 0 HG22 THR A 21 59.208 6.609 3.353 1.00 0.00 H new ATOM 0 HG23 THR A 21 60.441 7.064 4.554 1.00 0.00 H new ATOM 375 N THR A 22 60.857 9.504 5.293 1.00 0.00 N ATOM 376 CA THR A 22 62.250 9.816 5.300 1.00 0.00 C ATOM 377 C THR A 22 63.030 8.591 5.791 1.00 0.00 C ATOM 378 O THR A 22 62.426 7.588 6.191 1.00 0.00 O ATOM 379 CB THR A 22 62.532 11.011 6.209 1.00 0.00 C ATOM 380 OG1 THR A 22 61.347 11.839 6.279 1.00 0.00 O ATOM 381 CG2 THR A 22 63.649 11.848 5.606 1.00 0.00 C ATOM 0 H THR A 22 60.477 9.204 6.191 1.00 0.00 H new ATOM 0 HA THR A 22 62.564 10.077 4.289 1.00 0.00 H new ATOM 0 HB THR A 22 62.814 10.654 7.199 1.00 0.00 H new ATOM 0 HG1 THR A 22 61.519 12.608 6.862 1.00 0.00 H new ATOM 0 HG21 THR A 22 63.853 12.702 6.252 1.00 0.00 H new ATOM 0 HG22 THR A 22 64.549 11.240 5.512 1.00 0.00 H new ATOM 0 HG23 THR A 22 63.347 12.203 4.621 1.00 0.00 H new ATOM 389 N ILE A 23 64.360 8.685 5.793 1.00 0.00 N ATOM 390 CA ILE A 23 65.255 7.613 6.214 1.00 0.00 C ATOM 391 C ILE A 23 64.981 7.205 7.661 1.00 0.00 C ATOM 392 O ILE A 23 65.188 6.072 8.092 1.00 0.00 O ATOM 393 CB ILE A 23 66.695 8.101 6.171 1.00 0.00 C ATOM 394 CG1 ILE A 23 66.982 8.726 4.828 1.00 0.00 C ATOM 395 CG2 ILE A 23 67.641 6.929 6.418 1.00 0.00 C ATOM 396 CD1 ILE A 23 68.420 9.030 4.582 1.00 0.00 C ATOM 0 H ILE A 23 64.853 9.527 5.495 1.00 0.00 H new ATOM 0 HA ILE A 23 65.091 6.771 5.542 1.00 0.00 H new ATOM 0 HB ILE A 23 66.847 8.850 6.948 1.00 0.00 H new ATOM 0 HG12 ILE A 23 66.627 8.055 4.046 1.00 0.00 H new ATOM 0 HG13 ILE A 23 66.409 9.649 4.741 1.00 0.00 H new ATOM 0 HG21 ILE A 23 68.672 7.281 6.387 1.00 0.00 H new ATOM 0 HG22 ILE A 23 67.435 6.495 7.397 1.00 0.00 H new ATOM 0 HG23 ILE A 23 67.492 6.173 5.647 1.00 0.00 H new ATOM 0 HD11 ILE A 23 68.534 9.476 3.594 1.00 0.00 H new ATOM 0 HD12 ILE A 23 68.779 9.727 5.339 1.00 0.00 H new ATOM 0 HD13 ILE A 23 69.000 8.109 4.633 1.00 0.00 H new ATOM 408 N HIS A 24 64.459 8.146 8.355 1.00 0.00 N ATOM 409 CA HIS A 24 64.265 8.133 9.771 1.00 0.00 C ATOM 410 C HIS A 24 63.017 7.328 10.113 1.00 0.00 C ATOM 411 O HIS A 24 62.704 7.097 11.274 1.00 0.00 O ATOM 412 CB HIS A 24 64.077 9.600 10.215 1.00 0.00 C ATOM 413 CG HIS A 24 64.993 10.566 9.507 1.00 0.00 C ATOM 414 ND1 HIS A 24 66.211 10.197 8.998 1.00 0.00 N ATOM 415 CD2 HIS A 24 64.734 11.762 9.019 1.00 0.00 C ATOM 416 CE1 HIS A 24 66.631 11.140 8.170 1.00 0.00 C ATOM 417 NE2 HIS A 24 65.769 12.143 8.153 1.00 0.00 N ATOM 0 H HIS A 24 64.130 9.011 7.926 1.00 0.00 H new ATOM 0 HA HIS A 24 65.116 7.677 10.277 1.00 0.00 H new ATOM 0 HB2 HIS A 24 63.043 9.895 10.037 1.00 0.00 H new ATOM 0 HB3 HIS A 24 64.248 9.671 11.289 1.00 0.00 H new ATOM 0 HD2 HIS A 24 63.862 12.356 9.250 1.00 0.00 H new ATOM 0 HE1 HIS A 24 67.543 11.097 7.593 1.00 0.00 H new ATOM 0 HE2 HIS A 24 65.842 13.011 7.622 1.00 0.00 H new ATOM 425 N ASP A 25 62.302 6.927 9.084 1.00 0.00 N ATOM 426 CA ASP A 25 61.059 6.188 9.250 1.00 0.00 C ATOM 427 C ASP A 25 61.022 4.940 8.382 1.00 0.00 C ATOM 428 O ASP A 25 60.466 3.912 8.785 1.00 0.00 O ATOM 429 CB ASP A 25 59.875 7.075 8.911 1.00 0.00 C ATOM 430 CG ASP A 25 58.531 6.375 9.063 1.00 0.00 C ATOM 431 OD1 ASP A 25 58.072 6.187 10.205 1.00 0.00 O ATOM 432 OD2 ASP A 25 57.901 6.030 8.025 1.00 0.00 O ATOM 0 H ASP A 25 62.560 7.100 8.112 1.00 0.00 H new ATOM 0 HA ASP A 25 61.002 5.876 10.293 1.00 0.00 H new ATOM 0 HB2 ASP A 25 59.893 7.954 9.555 1.00 0.00 H new ATOM 0 HB3 ASP A 25 59.978 7.429 7.885 1.00 0.00 H new ATOM 437 N ILE A 26 61.617 5.035 7.203 1.00 0.00 N ATOM 438 CA ILE A 26 61.656 3.940 6.228 1.00 0.00 C ATOM 439 C ILE A 26 62.178 2.631 6.810 1.00 0.00 C ATOM 440 O ILE A 26 63.141 2.610 7.612 1.00 0.00 O ATOM 441 CB ILE A 26 62.509 4.319 4.983 1.00 0.00 C ATOM 442 CG1 ILE A 26 62.551 3.172 3.972 1.00 0.00 C ATOM 443 CG2 ILE A 26 63.930 4.658 5.407 1.00 0.00 C ATOM 444 CD1 ILE A 26 63.169 3.529 2.656 1.00 0.00 C ATOM 0 H ILE A 26 62.093 5.880 6.887 1.00 0.00 H new ATOM 0 HA ILE A 26 60.619 3.782 5.932 1.00 0.00 H new ATOM 0 HB ILE A 26 62.044 5.186 4.513 1.00 0.00 H new ATOM 0 HG12 ILE A 26 63.106 2.341 4.407 1.00 0.00 H new ATOM 0 HG13 ILE A 26 61.534 2.820 3.798 1.00 0.00 H new ATOM 0 HG21 ILE A 26 64.519 4.922 4.528 1.00 0.00 H new ATOM 0 HG22 ILE A 26 63.912 5.501 6.098 1.00 0.00 H new ATOM 0 HG23 ILE A 26 64.379 3.795 5.899 1.00 0.00 H new ATOM 0 HD11 ILE A 26 63.158 2.658 2.000 1.00 0.00 H new ATOM 0 HD12 ILE A 26 62.602 4.338 2.195 1.00 0.00 H new ATOM 0 HD13 ILE A 26 64.198 3.851 2.813 1.00 0.00 H new ATOM 456 N ILE A 27 61.521 1.560 6.451 1.00 0.00 N ATOM 457 CA ILE A 27 61.961 0.278 6.809 1.00 0.00 C ATOM 458 C ILE A 27 62.697 -0.332 5.675 1.00 0.00 C ATOM 459 O ILE A 27 62.126 -0.685 4.648 1.00 0.00 O ATOM 460 CB ILE A 27 60.826 -0.614 7.312 1.00 0.00 C ATOM 461 CG1 ILE A 27 60.169 0.006 8.551 1.00 0.00 C ATOM 462 CG2 ILE A 27 61.316 -2.023 7.592 1.00 0.00 C ATOM 463 CD1 ILE A 27 61.093 0.211 9.740 1.00 0.00 C ATOM 0 H ILE A 27 60.663 1.574 5.899 1.00 0.00 H new ATOM 0 HA ILE A 27 62.645 0.376 7.652 1.00 0.00 H new ATOM 0 HB ILE A 27 60.073 -0.684 6.527 1.00 0.00 H new ATOM 0 HG12 ILE A 27 59.743 0.970 8.272 1.00 0.00 H new ATOM 0 HG13 ILE A 27 59.341 -0.631 8.861 1.00 0.00 H new ATOM 0 HG21 ILE A 27 60.486 -2.633 7.948 1.00 0.00 H new ATOM 0 HG22 ILE A 27 61.718 -2.457 6.677 1.00 0.00 H new ATOM 0 HG23 ILE A 27 62.096 -1.992 8.353 1.00 0.00 H new ATOM 0 HD11 ILE A 27 60.533 0.654 10.564 1.00 0.00 H new ATOM 0 HD12 ILE A 27 61.501 -0.750 10.054 1.00 0.00 H new ATOM 0 HD13 ILE A 27 61.909 0.876 9.456 1.00 0.00 H new ATOM 475 N LEU A 28 63.966 -0.417 5.863 1.00 0.00 N ATOM 476 CA LEU A 28 64.814 -0.958 4.905 1.00 0.00 C ATOM 477 C LEU A 28 65.483 -2.111 5.499 1.00 0.00 C ATOM 478 O LEU A 28 65.996 -1.998 6.635 1.00 0.00 O ATOM 479 CB LEU A 28 65.840 0.056 4.510 1.00 0.00 C ATOM 480 CG LEU A 28 65.945 0.195 3.032 1.00 0.00 C ATOM 481 CD1 LEU A 28 64.558 0.447 2.508 1.00 0.00 C ATOM 482 CD2 LEU A 28 66.859 1.323 2.671 1.00 0.00 C ATOM 0 H LEU A 28 64.437 -0.101 6.711 1.00 0.00 H new ATOM 0 HA LEU A 28 64.247 -1.252 4.022 1.00 0.00 H new ATOM 0 HB2 LEU A 28 65.584 1.021 4.948 1.00 0.00 H new ATOM 0 HB3 LEU A 28 66.809 -0.231 4.917 1.00 0.00 H new ATOM 0 HG LEU A 28 66.362 -0.710 2.591 1.00 0.00 H new ATOM 0 HD11 LEU A 28 64.593 0.555 1.424 1.00 0.00 H new ATOM 0 HD12 LEU A 28 63.913 -0.392 2.769 1.00 0.00 H new ATOM 0 HD13 LEU A 28 64.162 1.361 2.951 1.00 0.00 H new ATOM 0 HD21 LEU A 28 66.922 1.407 1.586 1.00 0.00 H new ATOM 0 HD22 LEU A 28 66.470 2.253 3.085 1.00 0.00 H new ATOM 0 HD23 LEU A 28 67.852 1.131 3.078 1.00 0.00 H new ATOM 494 N GLU A 29 65.508 -3.233 4.843 1.00 0.00 N ATOM 495 CA GLU A 29 66.215 -4.310 5.551 1.00 0.00 C ATOM 496 C GLU A 29 67.427 -4.783 4.856 1.00 0.00 C ATOM 497 O GLU A 29 67.810 -4.164 3.934 1.00 0.00 O ATOM 498 CB GLU A 29 65.347 -5.411 6.034 1.00 0.00 C ATOM 499 CG GLU A 29 64.416 -5.968 5.109 1.00 0.00 C ATOM 500 CD GLU A 29 63.414 -6.854 5.766 1.00 0.00 C ATOM 501 OE1 GLU A 29 63.760 -7.948 6.195 1.00 0.00 O ATOM 502 OE2 GLU A 29 62.243 -6.435 5.907 1.00 0.00 O ATOM 0 H GLU A 29 65.106 -3.438 3.928 1.00 0.00 H new ATOM 0 HA GLU A 29 66.571 -3.830 6.463 1.00 0.00 H new ATOM 0 HB2 GLU A 29 65.991 -6.216 6.390 1.00 0.00 H new ATOM 0 HB3 GLU A 29 64.788 -5.046 6.895 1.00 0.00 H new ATOM 0 HG2 GLU A 29 63.897 -5.161 4.591 1.00 0.00 H new ATOM 0 HG3 GLU A 29 64.957 -6.536 4.353 1.00 0.00 H new ATOM 509 N CYS A 30 68.146 -5.760 5.385 1.00 0.00 N ATOM 510 CA CYS A 30 69.184 -6.312 4.629 1.00 0.00 C ATOM 511 C CYS A 30 68.597 -7.223 3.605 1.00 0.00 C ATOM 512 O CYS A 30 67.852 -8.145 3.914 1.00 0.00 O ATOM 513 CB CYS A 30 70.217 -7.094 5.443 1.00 0.00 C ATOM 514 SG CYS A 30 71.736 -7.410 4.459 1.00 0.00 S ATOM 0 H CYS A 30 68.012 -6.158 6.314 1.00 0.00 H new ATOM 0 HA CYS A 30 69.717 -5.472 4.183 1.00 0.00 H new ATOM 0 HB2 CYS A 30 70.473 -6.535 6.343 1.00 0.00 H new ATOM 0 HB3 CYS A 30 69.787 -8.042 5.767 1.00 0.00 H new ATOM 0 HG CYS A 30 72.415 -8.374 5.007 1.00 0.00 H new ATOM 519 N VAL A 31 68.930 -6.943 2.424 1.00 0.00 N ATOM 520 CA VAL A 31 68.616 -7.742 1.267 1.00 0.00 C ATOM 521 C VAL A 31 69.162 -9.183 1.487 1.00 0.00 C ATOM 522 O VAL A 31 68.492 -10.178 1.247 1.00 0.00 O ATOM 523 CB VAL A 31 69.309 -7.028 0.042 1.00 0.00 C ATOM 524 CG1 VAL A 31 70.653 -6.590 0.399 1.00 0.00 C ATOM 525 CG2 VAL A 31 69.419 -7.861 -1.180 1.00 0.00 C ATOM 0 H VAL A 31 69.463 -6.104 2.193 1.00 0.00 H new ATOM 0 HA VAL A 31 67.544 -7.828 1.088 1.00 0.00 H new ATOM 0 HB VAL A 31 68.654 -6.188 -0.190 1.00 0.00 H new ATOM 0 HG11 VAL A 31 71.116 -6.100 -0.458 1.00 0.00 H new ATOM 0 HG12 VAL A 31 70.598 -5.889 1.232 1.00 0.00 H new ATOM 0 HG13 VAL A 31 71.252 -7.453 0.690 1.00 0.00 H new ATOM 0 HG21 VAL A 31 69.908 -7.288 -1.968 1.00 0.00 H new ATOM 0 HG22 VAL A 31 70.007 -8.752 -0.961 1.00 0.00 H new ATOM 0 HG23 VAL A 31 68.423 -8.156 -1.510 1.00 0.00 H new ATOM 535 N TYR A 32 70.313 -9.244 2.075 1.00 0.00 N ATOM 536 CA TYR A 32 71.050 -10.468 2.236 1.00 0.00 C ATOM 537 C TYR A 32 70.781 -11.146 3.586 1.00 0.00 C ATOM 538 O TYR A 32 70.698 -12.362 3.656 1.00 0.00 O ATOM 539 CB TYR A 32 72.545 -10.191 2.082 1.00 0.00 C ATOM 540 CG TYR A 32 72.856 -9.394 0.844 1.00 0.00 C ATOM 541 CD1 TYR A 32 72.282 -9.735 -0.376 1.00 0.00 C ATOM 542 CD2 TYR A 32 73.677 -8.265 0.902 1.00 0.00 C ATOM 543 CE1 TYR A 32 72.517 -9.008 -1.494 1.00 0.00 C ATOM 544 CE2 TYR A 32 73.933 -7.506 -0.226 1.00 0.00 C ATOM 545 CZ TYR A 32 73.350 -7.885 -1.436 1.00 0.00 C ATOM 546 OH TYR A 32 73.597 -7.151 -2.574 1.00 0.00 O ATOM 0 H TYR A 32 70.783 -8.428 2.468 1.00 0.00 H new ATOM 0 HA TYR A 32 70.712 -11.155 1.460 1.00 0.00 H new ATOM 0 HB2 TYR A 32 72.904 -9.651 2.958 1.00 0.00 H new ATOM 0 HB3 TYR A 32 73.085 -11.137 2.047 1.00 0.00 H new ATOM 0 HD1 TYR A 32 71.635 -10.598 -0.433 1.00 0.00 H new ATOM 0 HD2 TYR A 32 74.120 -7.980 1.845 1.00 0.00 H new ATOM 0 HE1 TYR A 32 72.062 -9.295 -2.430 1.00 0.00 H new ATOM 0 HE2 TYR A 32 74.572 -6.637 -0.171 1.00 0.00 H new ATOM 0 HH TYR A 32 74.194 -6.404 -2.359 1.00 0.00 H new ATOM 556 N CYS A 33 70.641 -10.366 4.658 1.00 0.00 N ATOM 557 CA CYS A 33 70.459 -10.952 5.993 1.00 0.00 C ATOM 558 C CYS A 33 69.001 -10.950 6.436 1.00 0.00 C ATOM 559 O CYS A 33 68.632 -11.612 7.410 1.00 0.00 O ATOM 560 CB CYS A 33 71.312 -10.226 7.008 1.00 0.00 C ATOM 561 SG CYS A 33 73.063 -10.176 6.580 1.00 0.00 S ATOM 0 H CYS A 33 70.649 -9.346 4.635 1.00 0.00 H new ATOM 0 HA CYS A 33 70.777 -11.993 5.930 1.00 0.00 H new ATOM 0 HB2 CYS A 33 70.944 -9.206 7.115 1.00 0.00 H new ATOM 0 HB3 CYS A 33 71.198 -10.710 7.978 1.00 0.00 H new ATOM 0 HG CYS A 33 73.541 -8.996 6.843 1.00 0.00 H new ATOM 566 N LYS A 34 68.190 -10.208 5.717 1.00 0.00 N ATOM 567 CA LYS A 34 66.762 -10.082 5.945 1.00 0.00 C ATOM 568 C LYS A 34 66.434 -9.490 7.313 1.00 0.00 C ATOM 569 O LYS A 34 65.335 -9.664 7.835 1.00 0.00 O ATOM 570 CB LYS A 34 66.020 -11.401 5.714 1.00 0.00 C ATOM 571 CG LYS A 34 66.101 -11.963 4.289 1.00 0.00 C ATOM 572 CD LYS A 34 67.472 -12.500 3.944 1.00 0.00 C ATOM 573 CE LYS A 34 67.493 -13.331 2.676 1.00 0.00 C ATOM 574 NZ LYS A 34 67.109 -12.559 1.480 1.00 0.00 N ATOM 0 H LYS A 34 68.516 -9.653 4.926 1.00 0.00 H new ATOM 0 HA LYS A 34 66.402 -9.372 5.200 1.00 0.00 H new ATOM 0 HB2 LYS A 34 66.417 -12.147 6.403 1.00 0.00 H new ATOM 0 HB3 LYS A 34 64.970 -11.257 5.970 1.00 0.00 H new ATOM 0 HG2 LYS A 34 65.366 -12.760 4.176 1.00 0.00 H new ATOM 0 HG3 LYS A 34 65.834 -11.180 3.579 1.00 0.00 H new ATOM 0 HD2 LYS A 34 68.164 -11.665 3.833 1.00 0.00 H new ATOM 0 HD3 LYS A 34 67.835 -13.107 4.773 1.00 0.00 H new ATOM 0 HE2 LYS A 34 68.493 -13.741 2.532 1.00 0.00 H new ATOM 0 HE3 LYS A 34 66.815 -14.177 2.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 67.318 -13.115 0.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 66.091 -12.347 1.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 67.647 -11.669 1.454 1.00 0.00 H new ATOM 588 N GLN A 35 67.388 -8.810 7.901 1.00 0.00 N ATOM 589 CA GLN A 35 67.195 -8.161 9.101 1.00 0.00 C ATOM 590 C GLN A 35 67.161 -6.676 8.881 1.00 0.00 C ATOM 591 O GLN A 35 67.968 -6.136 8.119 1.00 0.00 O ATOM 592 CB GLN A 35 68.271 -8.519 10.026 1.00 0.00 C ATOM 593 CG GLN A 35 69.659 -8.163 9.625 1.00 0.00 C ATOM 594 CD GLN A 35 70.585 -8.441 10.755 1.00 0.00 C ATOM 595 OE1 GLN A 35 70.217 -9.395 11.564 1.00 0.00 O flip ATOM 596 NE2 GLN A 35 71.616 -7.797 10.911 1.00 0.00 N flip ATOM 0 H GLN A 35 68.329 -8.712 7.520 1.00 0.00 H new ATOM 0 HA GLN A 35 66.242 -8.467 9.532 1.00 0.00 H new ATOM 0 HB2 GLN A 35 68.064 -8.044 10.985 1.00 0.00 H new ATOM 0 HB3 GLN A 35 68.232 -9.596 10.189 1.00 0.00 H new ATOM 0 HG2 GLN A 35 69.955 -8.738 8.748 1.00 0.00 H new ATOM 0 HG3 GLN A 35 69.711 -7.110 9.348 1.00 0.00 H new ATOM 0 HE21 GLN A 35 71.861 -7.059 10.251 1.00 0.00 H new ATOM 0 HE22 GLN A 35 72.229 -7.999 11.701 1.00 0.00 H new ATOM 605 N GLN A 36 66.191 -6.045 9.459 1.00 0.00 N ATOM 606 CA GLN A 36 66.009 -4.638 9.403 1.00 0.00 C ATOM 607 C GLN A 36 67.233 -3.942 9.925 1.00 0.00 C ATOM 608 O GLN A 36 67.670 -4.213 11.057 1.00 0.00 O ATOM 609 CB GLN A 36 64.857 -4.276 10.279 1.00 0.00 C ATOM 610 CG GLN A 36 64.084 -3.121 9.774 1.00 0.00 C ATOM 611 CD GLN A 36 63.099 -2.619 10.797 1.00 0.00 C ATOM 612 OE1 GLN A 36 61.964 -3.087 10.872 1.00 0.00 O ATOM 613 NE2 GLN A 36 63.505 -1.654 11.577 1.00 0.00 N ATOM 0 H GLN A 36 65.474 -6.521 10.006 1.00 0.00 H new ATOM 0 HA GLN A 36 65.828 -4.336 8.371 1.00 0.00 H new ATOM 0 HB2 GLN A 36 64.194 -5.136 10.371 1.00 0.00 H new ATOM 0 HB3 GLN A 36 65.226 -4.049 11.279 1.00 0.00 H new ATOM 0 HG2 GLN A 36 64.768 -2.317 9.502 1.00 0.00 H new ATOM 0 HG3 GLN A 36 63.552 -3.408 8.867 1.00 0.00 H new ATOM 0 HE21 GLN A 36 64.454 -1.290 11.487 1.00 0.00 H new ATOM 0 HE22 GLN A 36 62.874 -1.264 12.277 1.00 0.00 H new ATOM 622 N LEU A 37 67.782 -3.070 9.122 1.00 0.00 N ATOM 623 CA LEU A 37 68.933 -2.320 9.497 1.00 0.00 C ATOM 624 C LEU A 37 68.693 -1.455 10.675 1.00 0.00 C ATOM 625 O LEU A 37 67.612 -0.863 10.847 1.00 0.00 O ATOM 626 CB LEU A 37 69.453 -1.468 8.356 1.00 0.00 C ATOM 627 CG LEU A 37 70.479 -2.087 7.425 1.00 0.00 C ATOM 628 CD1 LEU A 37 69.884 -3.172 6.571 1.00 0.00 C ATOM 629 CD2 LEU A 37 71.139 -1.020 6.584 1.00 0.00 C ATOM 0 H LEU A 37 67.435 -2.865 8.185 1.00 0.00 H new ATOM 0 HA LEU A 37 69.685 -3.063 9.762 1.00 0.00 H new ATOM 0 HB2 LEU A 37 68.599 -1.156 7.754 1.00 0.00 H new ATOM 0 HB3 LEU A 37 69.889 -0.565 8.783 1.00 0.00 H new ATOM 0 HG LEU A 37 71.244 -2.560 8.041 1.00 0.00 H new ATOM 0 HD11 LEU A 37 70.654 -3.587 5.921 1.00 0.00 H new ATOM 0 HD12 LEU A 37 69.486 -3.960 7.210 1.00 0.00 H new ATOM 0 HD13 LEU A 37 69.080 -2.757 5.963 1.00 0.00 H new ATOM 0 HD21 LEU A 37 71.872 -1.480 5.922 1.00 0.00 H new ATOM 0 HD22 LEU A 37 70.384 -0.507 5.989 1.00 0.00 H new ATOM 0 HD23 LEU A 37 71.638 -0.301 7.234 1.00 0.00 H new ATOM 641 N LEU A 38 69.693 -1.424 11.497 1.00 0.00 N ATOM 642 CA LEU A 38 69.778 -0.532 12.589 1.00 0.00 C ATOM 643 C LEU A 38 69.837 0.829 11.947 1.00 0.00 C ATOM 644 O LEU A 38 70.571 0.990 10.982 1.00 0.00 O ATOM 645 CB LEU A 38 71.071 -0.811 13.296 1.00 0.00 C ATOM 646 CG LEU A 38 71.016 -1.116 14.785 1.00 0.00 C ATOM 647 CD1 LEU A 38 72.378 -1.571 15.249 1.00 0.00 C ATOM 648 CD2 LEU A 38 70.586 0.105 15.571 1.00 0.00 C ATOM 0 H LEU A 38 70.498 -2.045 11.416 1.00 0.00 H new ATOM 0 HA LEU A 38 68.956 -0.616 13.300 1.00 0.00 H new ATOM 0 HB2 LEU A 38 71.549 -1.655 12.799 1.00 0.00 H new ATOM 0 HB3 LEU A 38 71.722 0.052 13.155 1.00 0.00 H new ATOM 0 HG LEU A 38 70.284 -1.905 14.956 1.00 0.00 H new ATOM 0 HD11 LEU A 38 72.344 -1.791 16.316 1.00 0.00 H new ATOM 0 HD12 LEU A 38 72.667 -2.469 14.702 1.00 0.00 H new ATOM 0 HD13 LEU A 38 73.108 -0.783 15.064 1.00 0.00 H new ATOM 0 HD21 LEU A 38 70.554 -0.139 16.633 1.00 0.00 H new ATOM 0 HD22 LEU A 38 71.298 0.914 15.405 1.00 0.00 H new ATOM 0 HD23 LEU A 38 69.596 0.420 15.241 1.00 0.00 H new ATOM 660 N ARG A 39 69.057 1.769 12.406 1.00 0.00 N ATOM 661 CA ARG A 39 68.930 3.065 11.730 1.00 0.00 C ATOM 662 C ARG A 39 70.288 3.770 11.424 1.00 0.00 C ATOM 663 O ARG A 39 70.391 4.502 10.439 1.00 0.00 O ATOM 664 CB ARG A 39 67.935 3.971 12.442 1.00 0.00 C ATOM 665 CG ARG A 39 67.592 5.227 11.671 1.00 0.00 C ATOM 666 CD ARG A 39 66.499 6.000 12.370 1.00 0.00 C ATOM 667 NE ARG A 39 65.230 5.254 12.423 1.00 0.00 N ATOM 668 CZ ARG A 39 64.325 5.357 13.403 1.00 0.00 C ATOM 669 NH1 ARG A 39 64.535 6.189 14.419 1.00 0.00 N ATOM 670 NH2 ARG A 39 63.200 4.651 13.349 1.00 0.00 N ATOM 0 H ARG A 39 68.490 1.677 13.249 1.00 0.00 H new ATOM 0 HA ARG A 39 68.522 2.845 10.744 1.00 0.00 H new ATOM 0 HB2 ARG A 39 67.019 3.411 12.632 1.00 0.00 H new ATOM 0 HB3 ARG A 39 68.344 4.252 13.413 1.00 0.00 H new ATOM 0 HG2 ARG A 39 68.479 5.852 11.571 1.00 0.00 H new ATOM 0 HG3 ARG A 39 67.271 4.965 10.663 1.00 0.00 H new ATOM 0 HD2 ARG A 39 66.819 6.240 13.384 1.00 0.00 H new ATOM 0 HD3 ARG A 39 66.340 6.947 11.853 1.00 0.00 H new ATOM 0 HE ARG A 39 65.026 4.612 11.657 1.00 0.00 H new ATOM 0 HH11 ARG A 39 65.387 6.749 14.452 1.00 0.00 H new ATOM 0 HH12 ARG A 39 63.844 6.267 15.166 1.00 0.00 H new ATOM 0 HH21 ARG A 39 63.025 4.029 12.559 1.00 0.00 H new ATOM 0 HH22 ARG A 39 62.511 4.731 14.097 1.00 0.00 H new ATOM 684 N ARG A 40 71.335 3.473 12.207 1.00 0.00 N ATOM 685 CA ARG A 40 72.653 4.001 11.959 1.00 0.00 C ATOM 686 C ARG A 40 73.177 3.461 10.651 1.00 0.00 C ATOM 687 O ARG A 40 73.673 4.196 9.808 1.00 0.00 O ATOM 688 CB ARG A 40 73.579 3.569 13.049 1.00 0.00 C ATOM 689 CG ARG A 40 73.339 4.227 14.373 1.00 0.00 C ATOM 690 CD ARG A 40 74.341 3.736 15.378 1.00 0.00 C ATOM 691 NE ARG A 40 75.718 3.921 14.897 1.00 0.00 N ATOM 692 CZ ARG A 40 76.693 3.010 14.985 1.00 0.00 C ATOM 693 NH1 ARG A 40 76.470 1.845 15.585 1.00 0.00 N ATOM 694 NH2 ARG A 40 77.884 3.270 14.462 1.00 0.00 N ATOM 0 H ARG A 40 71.277 2.862 13.022 1.00 0.00 H new ATOM 0 HA ARG A 40 72.597 5.089 11.922 1.00 0.00 H new ATOM 0 HB2 ARG A 40 73.492 2.490 13.174 1.00 0.00 H new ATOM 0 HB3 ARG A 40 74.604 3.772 12.738 1.00 0.00 H new ATOM 0 HG2 ARG A 40 73.415 5.309 14.270 1.00 0.00 H new ATOM 0 HG3 ARG A 40 72.328 4.010 14.719 1.00 0.00 H new ATOM 0 HD2 ARG A 40 74.208 4.271 16.318 1.00 0.00 H new ATOM 0 HD3 ARG A 40 74.165 2.680 15.584 1.00 0.00 H new ATOM 0 HE ARG A 40 75.948 4.815 14.462 1.00 0.00 H new ATOM 0 HH11 ARG A 40 75.552 1.643 15.981 1.00 0.00 H new ATOM 0 HH12 ARG A 40 77.217 1.153 15.650 1.00 0.00 H new ATOM 0 HH21 ARG A 40 78.053 4.161 13.996 1.00 0.00 H new ATOM 0 HH22 ARG A 40 78.631 2.579 14.526 1.00 0.00 H new ATOM 708 N GLU A 41 72.991 2.170 10.483 1.00 0.00 N ATOM 709 CA GLU A 41 73.428 1.436 9.305 1.00 0.00 C ATOM 710 C GLU A 41 72.630 1.923 8.101 1.00 0.00 C ATOM 711 O GLU A 41 73.129 1.963 6.979 1.00 0.00 O ATOM 712 CB GLU A 41 73.180 -0.062 9.534 1.00 0.00 C ATOM 713 CG GLU A 41 73.649 -0.541 10.893 1.00 0.00 C ATOM 714 CD GLU A 41 73.558 -2.047 11.084 1.00 0.00 C ATOM 715 OE1 GLU A 41 73.441 -2.809 10.097 1.00 0.00 O ATOM 716 OE2 GLU A 41 73.611 -2.496 12.236 1.00 0.00 O ATOM 0 H GLU A 41 72.522 1.584 11.174 1.00 0.00 H new ATOM 0 HA GLU A 41 74.490 1.599 9.123 1.00 0.00 H new ATOM 0 HB2 GLU A 41 72.115 -0.268 9.431 1.00 0.00 H new ATOM 0 HB3 GLU A 41 73.691 -0.632 8.758 1.00 0.00 H new ATOM 0 HG2 GLU A 41 74.683 -0.228 11.040 1.00 0.00 H new ATOM 0 HG3 GLU A 41 73.055 -0.051 11.664 1.00 0.00 H new ATOM 723 N VAL A 42 71.386 2.318 8.357 1.00 0.00 N ATOM 724 CA VAL A 42 70.536 2.845 7.313 1.00 0.00 C ATOM 725 C VAL A 42 71.093 4.198 6.865 1.00 0.00 C ATOM 726 O VAL A 42 71.160 4.477 5.686 1.00 0.00 O ATOM 727 CB VAL A 42 69.049 3.012 7.757 1.00 0.00 C ATOM 728 CG1 VAL A 42 68.161 3.239 6.553 1.00 0.00 C ATOM 729 CG2 VAL A 42 68.560 1.801 8.504 1.00 0.00 C ATOM 0 H VAL A 42 70.952 2.280 9.279 1.00 0.00 H new ATOM 0 HA VAL A 42 70.537 2.126 6.494 1.00 0.00 H new ATOM 0 HB VAL A 42 69.003 3.876 8.419 1.00 0.00 H new ATOM 0 HG11 VAL A 42 67.127 3.353 6.880 1.00 0.00 H new ATOM 0 HG12 VAL A 42 68.479 4.142 6.031 1.00 0.00 H new ATOM 0 HG13 VAL A 42 68.236 2.385 5.879 1.00 0.00 H new ATOM 0 HG21 VAL A 42 67.521 1.950 8.799 1.00 0.00 H new ATOM 0 HG22 VAL A 42 68.632 0.923 7.862 1.00 0.00 H new ATOM 0 HG23 VAL A 42 69.172 1.651 9.394 1.00 0.00 H new ATOM 739 N TYR A 43 71.516 5.040 7.817 1.00 0.00 N ATOM 740 CA TYR A 43 72.129 6.313 7.459 1.00 0.00 C ATOM 741 C TYR A 43 73.403 6.118 6.692 1.00 0.00 C ATOM 742 O TYR A 43 73.623 6.837 5.735 1.00 0.00 O ATOM 743 CB TYR A 43 72.390 7.229 8.656 1.00 0.00 C ATOM 744 CG TYR A 43 71.133 7.637 9.348 1.00 0.00 C ATOM 745 CD1 TYR A 43 70.068 8.114 8.625 1.00 0.00 C ATOM 746 CD2 TYR A 43 71.000 7.534 10.713 1.00 0.00 C ATOM 747 CE1 TYR A 43 68.905 8.479 9.226 1.00 0.00 C ATOM 748 CE2 TYR A 43 69.826 7.905 11.331 1.00 0.00 C ATOM 749 CZ TYR A 43 68.781 8.378 10.568 1.00 0.00 C ATOM 750 OH TYR A 43 67.592 8.744 11.153 1.00 0.00 O ATOM 0 H TYR A 43 71.445 4.863 8.819 1.00 0.00 H new ATOM 0 HA TYR A 43 71.394 6.809 6.825 1.00 0.00 H new ATOM 0 HB2 TYR A 43 73.042 6.718 9.365 1.00 0.00 H new ATOM 0 HB3 TYR A 43 72.921 8.119 8.319 1.00 0.00 H new ATOM 0 HD1 TYR A 43 70.157 8.201 7.552 1.00 0.00 H new ATOM 0 HD2 TYR A 43 71.822 7.159 11.305 1.00 0.00 H new ATOM 0 HE1 TYR A 43 68.082 8.849 8.633 1.00 0.00 H new ATOM 0 HE2 TYR A 43 69.726 7.826 12.403 1.00 0.00 H new ATOM 0 HH TYR A 43 67.050 9.243 10.507 1.00 0.00 H new ATOM 760 N ASP A 44 74.200 5.109 7.054 1.00 0.00 N ATOM 761 CA ASP A 44 75.504 4.823 6.413 1.00 0.00 C ATOM 762 C ASP A 44 75.378 4.764 4.940 1.00 0.00 C ATOM 763 O ASP A 44 76.235 5.240 4.207 1.00 0.00 O ATOM 764 CB ASP A 44 76.052 3.479 6.879 1.00 0.00 C ATOM 765 CG ASP A 44 76.709 3.505 8.250 1.00 0.00 C ATOM 766 OD1 ASP A 44 76.537 4.487 9.004 1.00 0.00 O ATOM 767 OD2 ASP A 44 77.454 2.559 8.594 1.00 0.00 O ATOM 0 H ASP A 44 73.965 4.459 7.804 1.00 0.00 H new ATOM 0 HA ASP A 44 76.177 5.632 6.698 1.00 0.00 H new ATOM 0 HB2 ASP A 44 75.237 2.755 6.895 1.00 0.00 H new ATOM 0 HB3 ASP A 44 76.779 3.125 6.149 1.00 0.00 H new ATOM 772 N PHE A 45 74.302 4.233 4.532 1.00 0.00 N ATOM 773 CA PHE A 45 73.968 4.067 3.186 1.00 0.00 C ATOM 774 C PHE A 45 73.955 5.419 2.408 1.00 0.00 C ATOM 775 O PHE A 45 74.554 5.512 1.338 1.00 0.00 O ATOM 776 CB PHE A 45 72.633 3.428 3.159 1.00 0.00 C ATOM 777 CG PHE A 45 72.476 2.467 2.095 1.00 0.00 C ATOM 778 CD1 PHE A 45 72.930 1.163 2.256 1.00 0.00 C ATOM 779 CD2 PHE A 45 71.871 2.838 0.934 1.00 0.00 C ATOM 780 CE1 PHE A 45 72.753 0.261 1.239 1.00 0.00 C ATOM 781 CE2 PHE A 45 71.695 1.946 -0.063 1.00 0.00 C ATOM 782 CZ PHE A 45 72.127 0.657 0.081 1.00 0.00 C ATOM 0 H PHE A 45 73.587 3.881 5.169 1.00 0.00 H new ATOM 0 HA PHE A 45 74.716 3.450 2.688 1.00 0.00 H new ATOM 0 HB2 PHE A 45 72.457 2.933 4.114 1.00 0.00 H new ATOM 0 HB3 PHE A 45 71.871 4.201 3.055 1.00 0.00 H new ATOM 0 HD1 PHE A 45 73.417 0.864 3.172 1.00 0.00 H new ATOM 0 HD2 PHE A 45 71.529 3.855 0.810 1.00 0.00 H new ATOM 0 HE1 PHE A 45 73.103 -0.755 1.347 1.00 0.00 H new ATOM 0 HE2 PHE A 45 71.211 2.252 -0.979 1.00 0.00 H new ATOM 0 HZ PHE A 45 71.976 -0.053 -0.718 1.00 0.00 H new ATOM 792 N ALA A 46 73.290 6.475 2.957 1.00 0.00 N ATOM 793 CA ALA A 46 73.231 7.768 2.266 1.00 0.00 C ATOM 794 C ALA A 46 74.444 8.584 2.639 1.00 0.00 C ATOM 795 O ALA A 46 74.824 9.528 1.951 1.00 0.00 O ATOM 796 CB ALA A 46 71.946 8.527 2.593 1.00 0.00 C ATOM 0 H ALA A 46 72.803 6.446 3.853 1.00 0.00 H new ATOM 0 HA ALA A 46 73.227 7.588 1.191 1.00 0.00 H new ATOM 0 HB1 ALA A 46 71.941 9.479 2.062 1.00 0.00 H new ATOM 0 HB2 ALA A 46 71.085 7.934 2.284 1.00 0.00 H new ATOM 0 HB3 ALA A 46 71.895 8.710 3.666 1.00 0.00 H new ATOM 802 N ARG A 47 75.053 8.188 3.747 1.00 0.00 N ATOM 803 CA ARG A 47 76.217 8.837 4.311 1.00 0.00 C ATOM 804 C ARG A 47 77.429 8.552 3.451 1.00 0.00 C ATOM 805 O ARG A 47 78.426 9.274 3.480 1.00 0.00 O ATOM 806 CB ARG A 47 76.378 8.322 5.743 1.00 0.00 C ATOM 807 CG ARG A 47 75.958 9.285 6.844 1.00 0.00 C ATOM 808 CD ARG A 47 74.708 10.105 6.522 1.00 0.00 C ATOM 809 NE ARG A 47 73.500 9.394 6.271 1.00 0.00 N ATOM 810 CZ ARG A 47 72.339 10.027 6.130 1.00 0.00 C ATOM 811 NH1 ARG A 47 72.294 11.352 6.208 1.00 0.00 N ATOM 812 NH2 ARG A 47 71.239 9.358 5.900 1.00 0.00 N ATOM 0 H ARG A 47 74.739 7.384 4.290 1.00 0.00 H new ATOM 0 HA ARG A 47 76.104 9.921 4.336 1.00 0.00 H new ATOM 0 HB2 ARG A 47 75.797 7.405 5.847 1.00 0.00 H new ATOM 0 HB3 ARG A 47 77.424 8.056 5.898 1.00 0.00 H new ATOM 0 HG2 ARG A 47 75.780 8.718 7.758 1.00 0.00 H new ATOM 0 HG3 ARG A 47 76.783 9.967 7.048 1.00 0.00 H new ATOM 0 HD2 ARG A 47 74.530 10.787 7.354 1.00 0.00 H new ATOM 0 HD3 ARG A 47 74.925 10.719 5.648 1.00 0.00 H new ATOM 0 HE ARG A 47 73.526 8.377 6.198 1.00 0.00 H new ATOM 0 HH11 ARG A 47 73.149 11.882 6.376 1.00 0.00 H new ATOM 0 HH12 ARG A 47 71.404 11.839 6.100 1.00 0.00 H new ATOM 0 HH21 ARG A 47 71.266 8.341 5.827 1.00 0.00 H new ATOM 0 HH22 ARG A 47 70.354 9.853 5.793 1.00 0.00 H new ATOM 826 N ARG A 48 77.325 7.495 2.710 1.00 0.00 N ATOM 827 CA ARG A 48 78.290 7.093 1.745 1.00 0.00 C ATOM 828 C ARG A 48 77.597 7.082 0.396 1.00 0.00 C ATOM 829 O ARG A 48 76.629 7.824 0.187 1.00 0.00 O ATOM 830 CB ARG A 48 78.731 5.715 2.113 1.00 0.00 C ATOM 831 CG ARG A 48 79.386 5.651 3.457 1.00 0.00 C ATOM 832 CD ARG A 48 79.506 4.240 3.919 1.00 0.00 C ATOM 833 NE ARG A 48 80.120 4.167 5.248 1.00 0.00 N ATOM 834 CZ ARG A 48 80.013 3.136 6.094 1.00 0.00 C ATOM 835 NH1 ARG A 48 79.525 1.972 5.681 1.00 0.00 N ATOM 836 NH2 ARG A 48 80.449 3.256 7.334 1.00 0.00 N ATOM 0 H ARG A 48 76.527 6.862 2.766 1.00 0.00 H new ATOM 0 HA ARG A 48 79.153 7.758 1.709 1.00 0.00 H new ATOM 0 HB2 ARG A 48 77.869 5.048 2.103 1.00 0.00 H new ATOM 0 HB3 ARG A 48 79.426 5.348 1.358 1.00 0.00 H new ATOM 0 HG2 ARG A 48 80.374 6.108 3.407 1.00 0.00 H new ATOM 0 HG3 ARG A 48 78.805 6.226 4.178 1.00 0.00 H new ATOM 0 HD2 ARG A 48 78.519 3.778 3.946 1.00 0.00 H new ATOM 0 HD3 ARG A 48 80.105 3.671 3.207 1.00 0.00 H new ATOM 0 HE ARG A 48 80.674 4.967 5.553 1.00 0.00 H new ATOM 0 HH11 ARG A 48 79.228 1.859 4.712 1.00 0.00 H new ATOM 0 HH12 ARG A 48 79.447 1.191 6.333 1.00 0.00 H new ATOM 0 HH21 ARG A 48 80.866 4.133 7.645 1.00 0.00 H new ATOM 0 HH22 ARG A 48 80.369 2.472 7.981 1.00 0.00 H new ATOM 850 N ASP A 49 78.062 6.282 -0.518 1.00 0.00 N ATOM 851 CA ASP A 49 77.413 6.197 -1.803 1.00 0.00 C ATOM 852 C ASP A 49 77.267 4.777 -2.240 1.00 0.00 C ATOM 853 O ASP A 49 78.142 4.204 -2.881 1.00 0.00 O ATOM 854 CB ASP A 49 78.091 7.030 -2.883 1.00 0.00 C ATOM 855 CG ASP A 49 77.333 6.955 -4.189 1.00 0.00 C ATOM 856 OD1 ASP A 49 76.189 7.450 -4.249 1.00 0.00 O ATOM 857 OD2 ASP A 49 77.853 6.381 -5.169 1.00 0.00 O ATOM 0 H ASP A 49 78.880 5.683 -0.405 1.00 0.00 H new ATOM 0 HA ASP A 49 76.421 6.627 -1.665 1.00 0.00 H new ATOM 0 HB2 ASP A 49 78.157 8.068 -2.557 1.00 0.00 H new ATOM 0 HB3 ASP A 49 79.111 6.677 -3.031 1.00 0.00 H new ATOM 862 N LEU A 50 76.241 4.173 -1.751 1.00 0.00 N ATOM 863 CA LEU A 50 75.881 2.855 -2.133 1.00 0.00 C ATOM 864 C LEU A 50 74.623 2.888 -2.977 1.00 0.00 C ATOM 865 O LEU A 50 74.074 3.969 -3.251 1.00 0.00 O ATOM 866 CB LEU A 50 75.660 1.978 -0.901 1.00 0.00 C ATOM 867 CG LEU A 50 76.878 1.776 -0.008 1.00 0.00 C ATOM 868 CD1 LEU A 50 77.178 2.984 0.834 1.00 0.00 C ATOM 869 CD2 LEU A 50 76.729 0.578 0.837 1.00 0.00 C ATOM 0 H LEU A 50 75.617 4.591 -1.061 1.00 0.00 H new ATOM 0 HA LEU A 50 76.696 2.429 -2.719 1.00 0.00 H new ATOM 0 HB2 LEU A 50 74.862 2.418 -0.303 1.00 0.00 H new ATOM 0 HB3 LEU A 50 75.308 1.001 -1.232 1.00 0.00 H new ATOM 0 HG LEU A 50 77.729 1.626 -0.673 1.00 0.00 H new ATOM 0 HD11 LEU A 50 78.054 2.788 1.452 1.00 0.00 H new ATOM 0 HD12 LEU A 50 77.374 3.839 0.187 1.00 0.00 H new ATOM 0 HD13 LEU A 50 76.324 3.202 1.475 1.00 0.00 H new ATOM 0 HD21 LEU A 50 77.614 0.461 1.462 1.00 0.00 H new ATOM 0 HD22 LEU A 50 75.849 0.687 1.471 1.00 0.00 H new ATOM 0 HD23 LEU A 50 76.614 -0.302 0.204 1.00 0.00 H new ATOM 881 N CYS A 51 74.163 1.736 -3.372 1.00 0.00 N ATOM 882 CA CYS A 51 72.964 1.617 -4.142 1.00 0.00 C ATOM 883 C CYS A 51 72.077 0.610 -3.457 1.00 0.00 C ATOM 884 O CYS A 51 72.575 -0.294 -2.776 1.00 0.00 O ATOM 885 CB CYS A 51 73.288 1.166 -5.561 1.00 0.00 C ATOM 886 SG CYS A 51 74.095 -0.447 -5.636 1.00 0.00 S ATOM 0 H CYS A 51 74.616 0.846 -3.165 1.00 0.00 H new ATOM 0 HA CYS A 51 72.458 2.580 -4.210 1.00 0.00 H new ATOM 0 HB2 CYS A 51 72.366 1.130 -6.142 1.00 0.00 H new ATOM 0 HB3 CYS A 51 73.933 1.908 -6.032 1.00 0.00 H new ATOM 0 HG CYS A 51 73.821 -1.120 -4.558 1.00 0.00 H new ATOM 892 N ILE A 52 70.801 0.773 -3.594 1.00 0.00 N ATOM 893 CA ILE A 52 69.870 -0.106 -2.971 1.00 0.00 C ATOM 894 C ILE A 52 69.682 -1.344 -3.721 1.00 0.00 C ATOM 895 O ILE A 52 69.460 -1.372 -4.936 1.00 0.00 O ATOM 896 CB ILE A 52 68.547 0.567 -2.635 1.00 0.00 C ATOM 897 CG1 ILE A 52 68.848 1.478 -1.519 1.00 0.00 C ATOM 898 CG2 ILE A 52 67.439 -0.434 -2.241 1.00 0.00 C ATOM 899 CD1 ILE A 52 67.694 2.059 -0.919 1.00 0.00 C ATOM 0 H ILE A 52 70.376 1.521 -4.142 1.00 0.00 H new ATOM 0 HA ILE A 52 70.320 -0.382 -2.017 1.00 0.00 H new ATOM 0 HB ILE A 52 68.154 1.087 -3.509 1.00 0.00 H new ATOM 0 HG12 ILE A 52 69.405 0.932 -0.758 1.00 0.00 H new ATOM 0 HG13 ILE A 52 69.498 2.275 -1.879 1.00 0.00 H new ATOM 0 HG21 ILE A 52 66.522 0.109 -2.014 1.00 0.00 H new ATOM 0 HG22 ILE A 52 67.258 -1.121 -3.068 1.00 0.00 H new ATOM 0 HG23 ILE A 52 67.754 -0.998 -1.363 1.00 0.00 H new ATOM 0 HD11 ILE A 52 67.999 2.717 -0.105 1.00 0.00 H new ATOM 0 HD12 ILE A 52 67.147 2.635 -1.665 1.00 0.00 H new ATOM 0 HD13 ILE A 52 67.052 1.270 -0.526 1.00 0.00 H new ATOM 911 N VAL A 53 69.726 -2.340 -2.978 1.00 0.00 N ATOM 912 CA VAL A 53 69.697 -3.638 -3.408 1.00 0.00 C ATOM 913 C VAL A 53 68.359 -4.236 -3.125 1.00 0.00 C ATOM 914 O VAL A 53 67.904 -4.360 -1.991 1.00 0.00 O ATOM 915 CB VAL A 53 70.835 -4.419 -2.760 1.00 0.00 C ATOM 916 CG1 VAL A 53 72.127 -4.118 -3.505 1.00 0.00 C ATOM 917 CG2 VAL A 53 70.984 -3.961 -1.318 1.00 0.00 C ATOM 0 H VAL A 53 69.789 -2.260 -1.963 1.00 0.00 H new ATOM 0 HA VAL A 53 69.847 -3.680 -4.487 1.00 0.00 H new ATOM 0 HB VAL A 53 70.623 -5.488 -2.796 1.00 0.00 H new ATOM 0 HG11 VAL A 53 72.947 -4.672 -3.049 1.00 0.00 H new ATOM 0 HG12 VAL A 53 72.023 -4.416 -4.548 1.00 0.00 H new ATOM 0 HG13 VAL A 53 72.337 -3.050 -3.452 1.00 0.00 H new ATOM 0 HG21 VAL A 53 71.795 -4.513 -0.843 1.00 0.00 H new ATOM 0 HG22 VAL A 53 71.209 -2.895 -1.296 1.00 0.00 H new ATOM 0 HG23 VAL A 53 70.055 -4.147 -0.779 1.00 0.00 H new ATOM 927 N TYR A 54 67.716 -4.519 -4.158 1.00 0.00 N ATOM 928 CA TYR A 54 66.460 -5.102 -4.126 1.00 0.00 C ATOM 929 C TYR A 54 66.620 -6.552 -4.204 1.00 0.00 C ATOM 930 O TYR A 54 67.146 -7.093 -5.182 1.00 0.00 O ATOM 931 CB TYR A 54 65.641 -4.567 -5.284 1.00 0.00 C ATOM 932 CG TYR A 54 65.455 -3.090 -5.155 1.00 0.00 C ATOM 933 CD1 TYR A 54 66.395 -2.179 -5.631 1.00 0.00 C ATOM 934 CD2 TYR A 54 64.375 -2.609 -4.492 1.00 0.00 C ATOM 935 CE1 TYR A 54 66.226 -0.829 -5.418 1.00 0.00 C ATOM 936 CE2 TYR A 54 64.197 -1.291 -4.296 1.00 0.00 C ATOM 937 CZ TYR A 54 65.116 -0.395 -4.748 1.00 0.00 C ATOM 938 OH TYR A 54 64.938 0.943 -4.492 1.00 0.00 O ATOM 0 H TYR A 54 68.065 -4.343 -5.100 1.00 0.00 H new ATOM 0 HA TYR A 54 65.936 -4.861 -3.201 1.00 0.00 H new ATOM 0 HB2 TYR A 54 66.139 -4.796 -6.226 1.00 0.00 H new ATOM 0 HB3 TYR A 54 64.670 -5.061 -5.309 1.00 0.00 H new ATOM 0 HD1 TYR A 54 67.261 -2.533 -6.170 1.00 0.00 H new ATOM 0 HD2 TYR A 54 63.639 -3.302 -4.112 1.00 0.00 H new ATOM 0 HE1 TYR A 54 66.960 -0.122 -5.775 1.00 0.00 H new ATOM 0 HE2 TYR A 54 63.318 -0.941 -3.776 1.00 0.00 H new ATOM 0 HH TYR A 54 65.134 1.460 -5.301 1.00 0.00 H new ATOM 948 N ARG A 55 66.252 -7.176 -3.147 1.00 0.00 N ATOM 949 CA ARG A 55 66.315 -8.614 -3.105 1.00 0.00 C ATOM 950 C ARG A 55 64.979 -9.014 -3.661 1.00 0.00 C ATOM 951 O ARG A 55 63.950 -8.562 -3.112 1.00 0.00 O ATOM 952 CB ARG A 55 66.451 -9.152 -1.673 1.00 0.00 C ATOM 953 CG ARG A 55 67.436 -10.353 -1.490 1.00 0.00 C ATOM 954 CD ARG A 55 66.941 -11.591 -2.192 1.00 0.00 C ATOM 955 NE ARG A 55 65.568 -11.930 -1.794 1.00 0.00 N ATOM 956 CZ ARG A 55 64.766 -12.744 -2.479 1.00 0.00 C ATOM 957 NH1 ARG A 55 65.180 -13.273 -3.630 1.00 0.00 N ATOM 958 NH2 ARG A 55 63.533 -12.987 -2.042 1.00 0.00 N ATOM 0 H ARG A 55 65.904 -6.730 -2.298 1.00 0.00 H new ATOM 0 HA ARG A 55 67.176 -9.003 -3.648 1.00 0.00 H new ATOM 0 HB2 ARG A 55 66.778 -8.337 -1.028 1.00 0.00 H new ATOM 0 HB3 ARG A 55 65.465 -9.459 -1.325 1.00 0.00 H new ATOM 0 HG2 ARG A 55 68.417 -10.082 -1.879 1.00 0.00 H new ATOM 0 HG3 ARG A 55 67.561 -10.562 -0.428 1.00 0.00 H new ATOM 0 HD2 ARG A 55 66.980 -11.438 -3.270 1.00 0.00 H new ATOM 0 HD3 ARG A 55 67.603 -12.427 -1.965 1.00 0.00 H new ATOM 0 HE ARG A 55 65.205 -11.515 -0.936 1.00 0.00 H new ATOM 0 HH11 ARG A 55 66.111 -13.055 -3.986 1.00 0.00 H new ATOM 0 HH12 ARG A 55 64.566 -13.896 -4.155 1.00 0.00 H new ATOM 0 HH21 ARG A 55 63.201 -12.550 -1.182 1.00 0.00 H new ATOM 0 HH22 ARG A 55 62.919 -13.610 -2.567 1.00 0.00 H new ATOM 972 N ASP A 56 64.964 -9.763 -4.751 1.00 0.00 N ATOM 973 CA ASP A 56 63.730 -10.094 -5.499 1.00 0.00 C ATOM 974 C ASP A 56 63.211 -8.838 -6.202 1.00 0.00 C ATOM 975 O ASP A 56 63.422 -8.662 -7.398 1.00 0.00 O ATOM 976 CB ASP A 56 62.637 -10.743 -4.606 1.00 0.00 C ATOM 977 CG ASP A 56 61.338 -11.028 -5.334 1.00 0.00 C ATOM 978 OD1 ASP A 56 61.257 -12.050 -6.052 1.00 0.00 O ATOM 979 OD2 ASP A 56 60.356 -10.266 -5.150 1.00 0.00 O ATOM 0 H ASP A 56 65.807 -10.169 -5.157 1.00 0.00 H new ATOM 0 HA ASP A 56 63.982 -10.848 -6.245 1.00 0.00 H new ATOM 0 HB2 ASP A 56 63.024 -11.676 -4.195 1.00 0.00 H new ATOM 0 HB3 ASP A 56 62.432 -10.084 -3.762 1.00 0.00 H new ATOM 984 N GLY A 57 62.595 -7.958 -5.446 1.00 0.00 N ATOM 985 CA GLY A 57 62.140 -6.707 -5.979 1.00 0.00 C ATOM 986 C GLY A 57 61.683 -5.777 -4.889 1.00 0.00 C ATOM 987 O GLY A 57 60.826 -4.916 -5.095 1.00 0.00 O ATOM 0 H GLY A 57 62.399 -8.093 -4.454 1.00 0.00 H new ATOM 0 HA2 GLY A 57 62.944 -6.238 -6.546 1.00 0.00 H new ATOM 0 HA3 GLY A 57 61.320 -6.884 -6.675 1.00 0.00 H new ATOM 991 N ASN A 58 62.291 -5.918 -3.736 1.00 0.00 N ATOM 992 CA ASN A 58 61.883 -5.183 -2.550 1.00 0.00 C ATOM 993 C ASN A 58 63.092 -4.449 -2.063 1.00 0.00 C ATOM 994 O ASN A 58 64.209 -4.934 -2.257 1.00 0.00 O ATOM 995 CB ASN A 58 61.463 -6.152 -1.455 1.00 0.00 C ATOM 996 CG ASN A 58 60.629 -7.332 -1.906 1.00 0.00 C ATOM 997 OD1 ASN A 58 59.403 -7.290 -1.920 1.00 0.00 O ATOM 998 ND2 ASN A 58 61.307 -8.409 -2.283 1.00 0.00 N ATOM 0 H ASN A 58 63.083 -6.544 -3.587 1.00 0.00 H new ATOM 0 HA ASN A 58 61.053 -4.517 -2.784 1.00 0.00 H new ATOM 0 HB2 ASN A 58 62.361 -6.531 -0.967 1.00 0.00 H new ATOM 0 HB3 ASN A 58 60.900 -5.599 -0.703 1.00 0.00 H new ATOM 0 HD21 ASN A 58 60.808 -9.241 -2.599 1.00 0.00 H new ATOM 0 HD22 ASN A 58 62.327 -8.405 -2.257 1.00 0.00 H new ATOM 1005 N PRO A 59 62.925 -3.285 -1.446 1.00 0.00 N ATOM 1006 CA PRO A 59 64.042 -2.452 -1.067 1.00 0.00 C ATOM 1007 C PRO A 59 64.764 -2.795 0.262 1.00 0.00 C ATOM 1008 O PRO A 59 64.233 -2.795 1.496 1.00 0.00 O ATOM 1009 CB PRO A 59 63.457 -1.031 -1.093 1.00 0.00 C ATOM 1010 CG PRO A 59 62.020 -1.211 -1.555 1.00 0.00 C ATOM 1011 CD PRO A 59 61.662 -2.596 -1.145 1.00 0.00 C ATOM 0 HA PRO A 59 64.869 -2.604 -1.761 1.00 0.00 H new ATOM 0 HB2 PRO A 59 63.501 -0.567 -0.108 1.00 0.00 H new ATOM 0 HB3 PRO A 59 64.014 -0.386 -1.773 1.00 0.00 H new ATOM 0 HG2 PRO A 59 61.360 -0.478 -1.091 1.00 0.00 H new ATOM 0 HG3 PRO A 59 61.932 -1.082 -2.634 1.00 0.00 H new ATOM 0 HD2 PRO A 59 61.392 -2.662 -0.091 1.00 0.00 H new ATOM 0 HD3 PRO A 59 60.823 -2.996 -1.715 1.00 0.00 H new ATOM 1019 N TYR A 60 65.979 -3.049 0.081 1.00 0.00 N ATOM 1020 CA TYR A 60 66.710 -3.355 1.142 1.00 0.00 C ATOM 1021 C TYR A 60 67.993 -2.676 1.028 1.00 0.00 C ATOM 1022 O TYR A 60 68.485 -2.357 -0.062 1.00 0.00 O ATOM 1023 CB TYR A 60 66.882 -4.846 1.336 1.00 0.00 C ATOM 1024 CG TYR A 60 65.681 -5.704 1.171 1.00 0.00 C ATOM 1025 CD1 TYR A 60 64.770 -5.815 2.147 1.00 0.00 C ATOM 1026 CD2 TYR A 60 65.500 -6.416 0.044 1.00 0.00 C ATOM 1027 CE1 TYR A 60 63.667 -6.638 2.017 1.00 0.00 C ATOM 1028 CE2 TYR A 60 64.421 -7.248 -0.107 1.00 0.00 C ATOM 1029 CZ TYR A 60 63.505 -7.354 0.892 1.00 0.00 C ATOM 1030 OH TYR A 60 62.425 -8.212 0.764 1.00 0.00 O ATOM 0 H TYR A 60 66.465 -3.043 -0.816 1.00 0.00 H new ATOM 0 HA TYR A 60 66.184 -3.013 2.034 1.00 0.00 H new ATOM 0 HB2 TYR A 60 67.640 -5.191 0.633 1.00 0.00 H new ATOM 0 HB3 TYR A 60 67.278 -5.011 2.338 1.00 0.00 H new ATOM 0 HD1 TYR A 60 64.900 -5.248 3.057 1.00 0.00 H new ATOM 0 HD2 TYR A 60 66.219 -6.330 -0.757 1.00 0.00 H new ATOM 0 HE1 TYR A 60 62.941 -6.705 2.814 1.00 0.00 H new ATOM 0 HE2 TYR A 60 64.299 -7.817 -1.017 1.00 0.00 H new ATOM 0 HH TYR A 60 61.670 -7.867 1.284 1.00 0.00 H new ATOM 1040 N ALA A 61 68.460 -2.396 2.108 1.00 0.00 N ATOM 1041 CA ALA A 61 69.661 -1.815 2.301 1.00 0.00 C ATOM 1042 C ALA A 61 70.686 -2.913 2.467 1.00 0.00 C ATOM 1043 O ALA A 61 70.371 -4.109 2.375 1.00 0.00 O ATOM 1044 CB ALA A 61 69.549 -1.044 3.552 1.00 0.00 C ATOM 0 H ALA A 61 67.966 -2.584 2.980 1.00 0.00 H new ATOM 0 HA ALA A 61 69.954 -1.170 1.472 1.00 0.00 H new ATOM 0 HB1 ALA A 61 70.497 -0.549 3.760 1.00 0.00 H new ATOM 0 HB2 ALA A 61 68.764 -0.295 3.449 1.00 0.00 H new ATOM 0 HB3 ALA A 61 69.303 -1.717 4.373 1.00 0.00 H new ATOM 1050 N VAL A 62 71.852 -2.526 2.720 1.00 0.00 N ATOM 1051 CA VAL A 62 72.921 -3.411 2.953 1.00 0.00 C ATOM 1052 C VAL A 62 73.338 -3.168 4.388 1.00 0.00 C ATOM 1053 O VAL A 62 73.716 -2.053 4.725 1.00 0.00 O ATOM 1054 CB VAL A 62 74.068 -3.110 1.941 1.00 0.00 C ATOM 1055 CG1 VAL A 62 75.311 -3.821 2.261 1.00 0.00 C ATOM 1056 CG2 VAL A 62 73.649 -3.410 0.526 1.00 0.00 C ATOM 0 H VAL A 62 72.114 -1.542 2.776 1.00 0.00 H new ATOM 0 HA VAL A 62 72.653 -4.458 2.811 1.00 0.00 H new ATOM 0 HB VAL A 62 74.271 -2.043 2.029 1.00 0.00 H new ATOM 0 HG11 VAL A 62 76.073 -3.572 1.522 1.00 0.00 H new ATOM 0 HG12 VAL A 62 75.655 -3.524 3.252 1.00 0.00 H new ATOM 0 HG13 VAL A 62 75.129 -4.896 2.247 1.00 0.00 H new ATOM 0 HG21 VAL A 62 74.473 -3.189 -0.152 1.00 0.00 H new ATOM 0 HG22 VAL A 62 73.382 -4.463 0.441 1.00 0.00 H new ATOM 0 HG23 VAL A 62 72.788 -2.795 0.263 1.00 0.00 H new ATOM 1066 N CYS A 63 73.132 -4.165 5.254 1.00 0.00 N ATOM 1067 CA CYS A 63 73.449 -4.010 6.672 1.00 0.00 C ATOM 1068 C CYS A 63 74.957 -3.744 6.910 1.00 0.00 C ATOM 1069 O CYS A 63 75.765 -3.981 6.030 1.00 0.00 O ATOM 1070 CB CYS A 63 72.976 -5.239 7.450 1.00 0.00 C ATOM 1071 SG CYS A 63 74.087 -6.678 7.399 1.00 0.00 S ATOM 0 H CYS A 63 72.752 -5.077 5.000 1.00 0.00 H new ATOM 0 HA CYS A 63 72.917 -3.132 7.039 1.00 0.00 H new ATOM 0 HB2 CYS A 63 72.829 -4.953 8.491 1.00 0.00 H new ATOM 0 HB3 CYS A 63 72.003 -5.540 7.062 1.00 0.00 H new ATOM 0 HG CYS A 63 75.142 -6.387 6.697 1.00 0.00 H new ATOM 1076 N ASP A 64 75.303 -3.296 8.127 1.00 0.00 N ATOM 1077 CA ASP A 64 76.710 -2.959 8.550 1.00 0.00 C ATOM 1078 C ASP A 64 77.713 -4.018 8.155 1.00 0.00 C ATOM 1079 O ASP A 64 78.817 -3.715 7.691 1.00 0.00 O ATOM 1080 CB ASP A 64 76.775 -2.787 10.069 1.00 0.00 C ATOM 1081 CG ASP A 64 78.164 -2.444 10.604 1.00 0.00 C ATOM 1082 OD1 ASP A 64 78.616 -1.283 10.454 1.00 0.00 O ATOM 1083 OD2 ASP A 64 78.816 -3.322 11.241 1.00 0.00 O ATOM 0 H ASP A 64 74.619 -3.149 8.869 1.00 0.00 H new ATOM 0 HA ASP A 64 76.969 -2.033 8.036 1.00 0.00 H new ATOM 0 HB2 ASP A 64 76.080 -2.000 10.364 1.00 0.00 H new ATOM 0 HB3 ASP A 64 76.433 -3.708 10.542 1.00 0.00 H new ATOM 1088 N LYS A 65 77.328 -5.249 8.334 1.00 0.00 N ATOM 1089 CA LYS A 65 78.190 -6.352 8.034 1.00 0.00 C ATOM 1090 C LYS A 65 78.385 -6.496 6.553 1.00 0.00 C ATOM 1091 O LYS A 65 79.507 -6.633 6.077 1.00 0.00 O ATOM 1092 CB LYS A 65 77.664 -7.633 8.641 1.00 0.00 C ATOM 1093 CG LYS A 65 77.425 -7.518 10.125 1.00 0.00 C ATOM 1094 CD LYS A 65 78.543 -6.769 10.829 1.00 0.00 C ATOM 1095 CE LYS A 65 78.192 -6.473 12.257 1.00 0.00 C ATOM 1096 NZ LYS A 65 79.161 -5.541 12.850 1.00 0.00 N ATOM 0 H LYS A 65 76.410 -5.514 8.691 1.00 0.00 H new ATOM 0 HA LYS A 65 79.163 -6.147 8.480 1.00 0.00 H new ATOM 0 HB2 LYS A 65 76.732 -7.908 8.147 1.00 0.00 H new ATOM 0 HB3 LYS A 65 78.374 -8.438 8.453 1.00 0.00 H new ATOM 0 HG2 LYS A 65 76.479 -7.005 10.300 1.00 0.00 H new ATOM 0 HG3 LYS A 65 77.331 -8.515 10.555 1.00 0.00 H new ATOM 0 HD2 LYS A 65 79.458 -7.361 10.793 1.00 0.00 H new ATOM 0 HD3 LYS A 65 78.746 -5.837 10.302 1.00 0.00 H new ATOM 0 HE2 LYS A 65 77.191 -6.045 12.309 1.00 0.00 H new ATOM 0 HE3 LYS A 65 78.173 -7.399 12.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 78.959 -5.429 13.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 80.123 -5.916 12.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 79.087 -4.617 12.378 1.00 0.00 H new