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 34 LYS NZ :NH3+ 145:sc= 2.34 (180deg=-0.951) USER MOD Set 1.2: A 58 ASN : amide:sc= 0.811 K(o=3.7,f=2.8) USER MOD Set 1.3: A 60 TYR OH : rot 50:sc= 0.567 USER MOD Set 2.1: A 30 CYS SG : rot -163:sc= 2.39 USER MOD Set 2.2: A 33 CYS SG : rot 132:sc= 2.05 USER MOD Set 2.3: A 63 CYS SG : rot 2:sc= -2.15! USER MOD Set 2.4: A 65 LYS NZ :NH3+ -177:sc= 1.23 (180deg=0) USER MOD Set 3.1: A 24 HIS : no HE2:sc= -1.45! C(o=-1.4!,f=-7.2!) USER MOD Set 3.2: A 43 TYR OH : rot -44:sc= 0.0236 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -2.64! C(o=-2.6!,f=-2.4!) USER MOD Single : A 16 CYS SG : rot 65:sc= -0.285 USER MOD Single : A 17 THR OG1 : rot 74:sc= 0.372 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 164:sc= -0.819! 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 35 GLN : amide:sc= -3.85! X(o=-3.8!,f=-3.7) USER MOD Single : A 36 GLN : amide:sc= -1.12 X(o=-1.1,f=-0.67) USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 44:sc= 0.989 USER MOD ----------------------------------------------------------------- ATOM 156 N PRO A 9 63.040 3.382 -6.794 1.00 0.00 N ATOM 157 CA PRO A 9 64.371 3.758 -7.340 1.00 0.00 C ATOM 158 C PRO A 9 65.424 2.687 -7.070 1.00 0.00 C ATOM 159 O PRO A 9 65.129 1.505 -7.015 1.00 0.00 O ATOM 160 CB PRO A 9 64.731 4.993 -6.500 1.00 0.00 C ATOM 161 CG PRO A 9 64.044 4.775 -5.220 1.00 0.00 C ATOM 162 CD PRO A 9 62.762 4.067 -5.515 1.00 0.00 C ATOM 0 HA PRO A 9 64.342 3.907 -8.419 1.00 0.00 H new ATOM 0 HB2 PRO A 9 65.809 5.080 -6.363 1.00 0.00 H new ATOM 0 HB3 PRO A 9 64.395 5.912 -6.980 1.00 0.00 H new ATOM 0 HG2 PRO A 9 64.664 4.182 -4.548 1.00 0.00 H new ATOM 0 HG3 PRO A 9 63.852 5.725 -4.721 1.00 0.00 H new ATOM 0 HD2 PRO A 9 62.503 3.359 -4.728 1.00 0.00 H new ATOM 0 HD3 PRO A 9 61.929 4.764 -5.604 1.00 0.00 H new ATOM 170 N ARG A 10 66.669 3.115 -7.032 1.00 0.00 N ATOM 171 CA ARG A 10 67.741 2.328 -6.545 1.00 0.00 C ATOM 172 C ARG A 10 68.597 3.150 -5.604 1.00 0.00 C ATOM 173 O ARG A 10 69.644 2.699 -5.156 1.00 0.00 O ATOM 174 CB ARG A 10 68.576 1.751 -7.663 1.00 0.00 C ATOM 175 CG ARG A 10 67.870 0.671 -8.455 1.00 0.00 C ATOM 176 CD ARG A 10 68.853 -0.337 -8.964 1.00 0.00 C ATOM 177 NE ARG A 10 68.201 -1.419 -9.724 1.00 0.00 N ATOM 178 CZ ARG A 10 68.544 -2.719 -9.678 1.00 0.00 C ATOM 179 NH1 ARG A 10 69.547 -3.133 -8.895 1.00 0.00 N ATOM 180 NH2 ARG A 10 67.889 -3.601 -10.427 1.00 0.00 N ATOM 0 H ARG A 10 66.951 4.042 -7.350 1.00 0.00 H new ATOM 0 HA ARG A 10 67.316 1.485 -6.000 1.00 0.00 H new ATOM 0 HB2 ARG A 10 68.866 2.555 -8.340 1.00 0.00 H new ATOM 0 HB3 ARG A 10 69.494 1.340 -7.244 1.00 0.00 H new ATOM 0 HG2 ARG A 10 67.128 0.178 -7.827 1.00 0.00 H new ATOM 0 HG3 ARG A 10 67.333 1.118 -9.292 1.00 0.00 H new ATOM 0 HD2 ARG A 10 69.585 0.161 -9.600 1.00 0.00 H new ATOM 0 HD3 ARG A 10 69.400 -0.765 -8.124 1.00 0.00 H new ATOM 0 HE ARG A 10 67.426 -1.161 -10.335 1.00 0.00 H new ATOM 0 HH11 ARG A 10 70.060 -2.460 -8.325 1.00 0.00 H new ATOM 0 HH12 ARG A 10 69.798 -4.121 -8.868 1.00 0.00 H new ATOM 0 HH21 ARG A 10 67.130 -3.291 -11.033 1.00 0.00 H new ATOM 0 HH22 ARG A 10 68.146 -4.588 -10.395 1.00 0.00 H new ATOM 194 N LYS A 11 68.149 4.361 -5.290 1.00 0.00 N ATOM 195 CA LYS A 11 68.864 5.181 -4.366 1.00 0.00 C ATOM 196 C LYS A 11 68.059 5.326 -3.109 1.00 0.00 C ATOM 197 O LYS A 11 66.845 5.531 -3.175 1.00 0.00 O ATOM 198 CB LYS A 11 69.131 6.549 -4.921 1.00 0.00 C ATOM 199 CG LYS A 11 69.782 6.556 -6.281 1.00 0.00 C ATOM 200 CD LYS A 11 70.327 7.916 -6.565 1.00 0.00 C ATOM 201 CE LYS A 11 70.949 8.010 -7.942 1.00 0.00 C ATOM 202 NZ LYS A 11 71.477 9.364 -8.203 1.00 0.00 N ATOM 0 H LYS A 11 67.299 4.779 -5.668 1.00 0.00 H new ATOM 0 HA LYS A 11 69.821 4.698 -4.167 1.00 0.00 H new ATOM 0 HB2 LYS A 11 68.189 7.093 -4.981 1.00 0.00 H new ATOM 0 HB3 LYS A 11 69.769 7.092 -4.224 1.00 0.00 H new ATOM 0 HG2 LYS A 11 70.583 5.817 -6.317 1.00 0.00 H new ATOM 0 HG3 LYS A 11 69.056 6.277 -7.045 1.00 0.00 H new ATOM 0 HD2 LYS A 11 69.526 8.651 -6.479 1.00 0.00 H new ATOM 0 HD3 LYS A 11 71.074 8.170 -5.813 1.00 0.00 H new ATOM 0 HE2 LYS A 11 71.754 7.281 -8.030 1.00 0.00 H new ATOM 0 HE3 LYS A 11 70.205 7.756 -8.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 71.896 9.396 -9.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 70.703 10.056 -8.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 72.204 9.595 -7.496 1.00 0.00 H new ATOM 216 N LEU A 12 68.727 5.256 -1.990 1.00 0.00 N ATOM 217 CA LEU A 12 68.121 5.351 -0.685 1.00 0.00 C ATOM 218 C LEU A 12 67.316 6.655 -0.441 1.00 0.00 C ATOM 219 O LEU A 12 66.152 6.572 -0.054 1.00 0.00 O ATOM 220 CB LEU A 12 69.171 5.151 0.401 1.00 0.00 C ATOM 221 CG LEU A 12 68.699 5.405 1.819 1.00 0.00 C ATOM 222 CD1 LEU A 12 67.610 4.451 2.198 1.00 0.00 C ATOM 223 CD2 LEU A 12 69.818 5.249 2.763 1.00 0.00 C ATOM 0 H LEU A 12 69.738 5.127 -1.958 1.00 0.00 H new ATOM 0 HA LEU A 12 67.384 4.549 -0.641 1.00 0.00 H new ATOM 0 HB2 LEU A 12 69.543 4.129 0.338 1.00 0.00 H new ATOM 0 HB3 LEU A 12 70.014 5.811 0.193 1.00 0.00 H new ATOM 0 HG LEU A 12 68.315 6.424 1.865 1.00 0.00 H new ATOM 0 HD11 LEU A 12 67.288 4.653 3.220 1.00 0.00 H new ATOM 0 HD12 LEU A 12 66.765 4.575 1.520 1.00 0.00 H new ATOM 0 HD13 LEU A 12 67.982 3.429 2.131 1.00 0.00 H new ATOM 0 HD21 LEU A 12 69.466 5.434 3.778 1.00 0.00 H new ATOM 0 HD22 LEU A 12 70.213 4.235 2.695 1.00 0.00 H new ATOM 0 HD23 LEU A 12 70.605 5.962 2.516 1.00 0.00 H new ATOM 235 N PRO A 13 67.883 7.870 -0.669 1.00 0.00 N ATOM 236 CA PRO A 13 67.165 9.117 -0.359 1.00 0.00 C ATOM 237 C PRO A 13 65.932 9.289 -1.244 1.00 0.00 C ATOM 238 O PRO A 13 64.874 9.728 -0.781 1.00 0.00 O ATOM 239 CB PRO A 13 68.213 10.201 -0.621 1.00 0.00 C ATOM 240 CG PRO A 13 69.154 9.597 -1.604 1.00 0.00 C ATOM 241 CD PRO A 13 69.223 8.145 -1.257 1.00 0.00 C ATOM 0 HA PRO A 13 66.778 9.145 0.660 1.00 0.00 H new ATOM 0 HB2 PRO A 13 67.754 11.106 -1.019 1.00 0.00 H new ATOM 0 HB3 PRO A 13 68.728 10.482 0.297 1.00 0.00 H new ATOM 0 HG2 PRO A 13 68.799 9.739 -2.625 1.00 0.00 H new ATOM 0 HG3 PRO A 13 70.138 10.062 -1.541 1.00 0.00 H new ATOM 0 HD2 PRO A 13 69.410 7.529 -2.137 1.00 0.00 H new ATOM 0 HD3 PRO A 13 70.024 7.939 -0.547 1.00 0.00 H new ATOM 249 N GLN A 14 66.068 8.896 -2.496 1.00 0.00 N ATOM 250 CA GLN A 14 64.970 8.916 -3.431 1.00 0.00 C ATOM 251 C GLN A 14 63.909 7.922 -3.015 1.00 0.00 C ATOM 252 O GLN A 14 62.732 8.191 -3.122 1.00 0.00 O ATOM 253 CB GLN A 14 65.435 8.585 -4.832 1.00 0.00 C ATOM 254 CG GLN A 14 66.346 9.616 -5.461 1.00 0.00 C ATOM 255 CD GLN A 14 66.694 9.275 -6.897 1.00 0.00 C ATOM 256 OE1 GLN A 14 67.760 9.616 -7.385 1.00 0.00 O ATOM 257 NE2 GLN A 14 65.798 8.605 -7.584 1.00 0.00 N ATOM 0 H GLN A 14 66.945 8.555 -2.889 1.00 0.00 H new ATOM 0 HA GLN A 14 64.554 9.924 -3.428 1.00 0.00 H new ATOM 0 HB2 GLN A 14 65.955 7.627 -4.810 1.00 0.00 H new ATOM 0 HB3 GLN A 14 64.560 8.458 -5.469 1.00 0.00 H new ATOM 0 HG2 GLN A 14 65.863 10.593 -5.428 1.00 0.00 H new ATOM 0 HG3 GLN A 14 67.262 9.694 -4.876 1.00 0.00 H new ATOM 0 HE21 GLN A 14 64.917 8.335 -7.146 1.00 0.00 H new ATOM 0 HE22 GLN A 14 65.983 8.354 -8.555 1.00 0.00 H new ATOM 266 N LEU A 15 64.341 6.770 -2.543 1.00 0.00 N ATOM 267 CA LEU A 15 63.454 5.755 -2.084 1.00 0.00 C ATOM 268 C LEU A 15 62.655 6.231 -0.901 1.00 0.00 C ATOM 269 O LEU A 15 61.474 6.029 -0.847 1.00 0.00 O ATOM 270 CB LEU A 15 64.240 4.546 -1.704 1.00 0.00 C ATOM 271 CG LEU A 15 63.454 3.397 -1.192 1.00 0.00 C ATOM 272 CD1 LEU A 15 62.514 2.886 -2.257 1.00 0.00 C ATOM 273 CD2 LEU A 15 64.383 2.333 -0.767 1.00 0.00 C ATOM 0 H LEU A 15 65.328 6.523 -2.472 1.00 0.00 H new ATOM 0 HA LEU A 15 62.761 5.510 -2.889 1.00 0.00 H new ATOM 0 HB2 LEU A 15 64.805 4.215 -2.575 1.00 0.00 H new ATOM 0 HB3 LEU A 15 64.966 4.833 -0.943 1.00 0.00 H new ATOM 0 HG LEU A 15 62.854 3.716 -0.340 1.00 0.00 H new ATOM 0 HD11 LEU A 15 61.945 2.043 -1.866 1.00 0.00 H new ATOM 0 HD12 LEU A 15 61.829 3.682 -2.550 1.00 0.00 H new ATOM 0 HD13 LEU A 15 63.089 2.564 -3.125 1.00 0.00 H new ATOM 0 HD21 LEU A 15 63.815 1.483 -0.389 1.00 0.00 H new ATOM 0 HD22 LEU A 15 64.987 2.016 -1.617 1.00 0.00 H new ATOM 0 HD23 LEU A 15 65.035 2.712 0.020 1.00 0.00 H new ATOM 285 N CYS A 16 63.308 6.864 0.024 1.00 0.00 N ATOM 286 CA CYS A 16 62.636 7.394 1.203 1.00 0.00 C ATOM 287 C CYS A 16 61.515 8.372 0.774 1.00 0.00 C ATOM 288 O CYS A 16 60.415 8.358 1.336 1.00 0.00 O ATOM 289 CB CYS A 16 63.664 8.081 2.088 1.00 0.00 C ATOM 290 SG CYS A 16 64.989 7.004 2.659 1.00 0.00 S ATOM 0 H CYS A 16 64.313 7.035 -0.002 1.00 0.00 H new ATOM 0 HA CYS A 16 62.172 6.586 1.769 1.00 0.00 H new ATOM 0 HB2 CYS A 16 64.101 8.914 1.538 1.00 0.00 H new ATOM 0 HB3 CYS A 16 63.156 8.503 2.955 1.00 0.00 H new ATOM 0 HG CYS A 16 65.697 6.610 1.642 1.00 0.00 H new ATOM 296 N THR A 17 61.804 9.164 -0.259 1.00 0.00 N ATOM 297 CA THR A 17 60.847 10.056 -0.888 1.00 0.00 C ATOM 298 C THR A 17 59.614 9.252 -1.363 1.00 0.00 C ATOM 299 O THR A 17 58.460 9.632 -1.137 1.00 0.00 O ATOM 300 CB THR A 17 61.546 10.706 -2.099 1.00 0.00 C ATOM 301 OG1 THR A 17 62.619 11.567 -1.678 1.00 0.00 O ATOM 302 CG2 THR A 17 60.591 11.413 -3.040 1.00 0.00 C ATOM 0 H THR A 17 62.730 9.199 -0.686 1.00 0.00 H new ATOM 0 HA THR A 17 60.510 10.817 -0.184 1.00 0.00 H new ATOM 0 HB THR A 17 61.975 9.889 -2.679 1.00 0.00 H new ATOM 0 HG1 THR A 17 63.376 11.023 -1.375 1.00 0.00 H new ATOM 0 HG21 THR A 17 61.151 11.847 -3.869 1.00 0.00 H new ATOM 0 HG22 THR A 17 59.866 10.698 -3.427 1.00 0.00 H new ATOM 0 HG23 THR A 17 60.069 12.204 -2.502 1.00 0.00 H new ATOM 310 N GLU A 18 59.901 8.125 -1.955 1.00 0.00 N ATOM 311 CA GLU A 18 58.942 7.195 -2.489 1.00 0.00 C ATOM 312 C GLU A 18 58.076 6.568 -1.423 1.00 0.00 C ATOM 313 O GLU A 18 56.858 6.492 -1.563 1.00 0.00 O ATOM 314 CB GLU A 18 59.704 6.181 -3.218 1.00 0.00 C ATOM 315 CG GLU A 18 60.339 6.761 -4.442 1.00 0.00 C ATOM 316 CD GLU A 18 59.395 6.998 -5.599 1.00 0.00 C ATOM 317 OE1 GLU A 18 58.207 7.326 -5.384 1.00 0.00 O ATOM 318 OE2 GLU A 18 59.833 6.899 -6.758 1.00 0.00 O ATOM 0 H GLU A 18 60.863 7.813 -2.085 1.00 0.00 H new ATOM 0 HA GLU A 18 58.246 7.718 -3.145 1.00 0.00 H new ATOM 0 HB2 GLU A 18 60.473 5.763 -2.569 1.00 0.00 H new ATOM 0 HB3 GLU A 18 59.045 5.360 -3.501 1.00 0.00 H new ATOM 0 HG2 GLU A 18 60.809 7.708 -4.176 1.00 0.00 H new ATOM 0 HG3 GLU A 18 61.134 6.093 -4.772 1.00 0.00 H new ATOM 325 N LEU A 19 58.703 6.112 -0.362 1.00 0.00 N ATOM 326 CA LEU A 19 58.006 5.631 0.804 1.00 0.00 C ATOM 327 C LEU A 19 57.319 6.740 1.575 1.00 0.00 C ATOM 328 O LEU A 19 56.697 6.467 2.606 1.00 0.00 O ATOM 329 CB LEU A 19 58.939 4.896 1.735 1.00 0.00 C ATOM 330 CG LEU A 19 59.404 3.511 1.329 1.00 0.00 C ATOM 331 CD1 LEU A 19 60.655 3.591 0.553 1.00 0.00 C ATOM 332 CD2 LEU A 19 59.605 2.679 2.537 1.00 0.00 C ATOM 0 H LEU A 19 59.719 6.065 -0.286 1.00 0.00 H new ATOM 0 HA LEU A 19 57.242 4.949 0.431 1.00 0.00 H new ATOM 0 HB2 LEU A 19 59.824 5.516 1.880 1.00 0.00 H new ATOM 0 HB3 LEU A 19 58.447 4.812 2.704 1.00 0.00 H new ATOM 0 HG LEU A 19 58.640 3.054 0.701 1.00 0.00 H new ATOM 0 HD11 LEU A 19 60.973 2.587 0.271 1.00 0.00 H new ATOM 0 HD12 LEU A 19 60.488 4.185 -0.346 1.00 0.00 H new ATOM 0 HD13 LEU A 19 61.430 4.060 1.159 1.00 0.00 H new ATOM 0 HD21 LEU A 19 59.939 1.684 2.242 1.00 0.00 H new ATOM 0 HD22 LEU A 19 60.358 3.140 3.175 1.00 0.00 H new ATOM 0 HD23 LEU A 19 58.666 2.599 3.084 1.00 0.00 H new ATOM 344 N GLN A 20 57.463 7.990 1.105 1.00 0.00 N ATOM 345 CA GLN A 20 56.773 9.140 1.686 1.00 0.00 C ATOM 346 C GLN A 20 57.238 9.368 3.114 1.00 0.00 C ATOM 347 O GLN A 20 56.498 9.887 3.947 1.00 0.00 O ATOM 348 CB GLN A 20 55.265 8.880 1.642 1.00 0.00 C ATOM 349 CG GLN A 20 54.700 8.764 0.241 1.00 0.00 C ATOM 350 CD GLN A 20 53.299 8.211 0.234 1.00 0.00 C ATOM 351 OE1 GLN A 20 53.098 6.997 0.145 1.00 0.00 O ATOM 352 NE2 GLN A 20 52.327 9.069 0.333 1.00 0.00 N ATOM 0 H GLN A 20 58.061 8.225 0.313 1.00 0.00 H new ATOM 0 HA GLN A 20 57.003 10.039 1.114 1.00 0.00 H new ATOM 0 HB2 GLN A 20 55.049 7.961 2.187 1.00 0.00 H new ATOM 0 HB3 GLN A 20 54.752 9.688 2.164 1.00 0.00 H new ATOM 0 HG2 GLN A 20 54.703 9.746 -0.232 1.00 0.00 H new ATOM 0 HG3 GLN A 20 55.345 8.120 -0.357 1.00 0.00 H new ATOM 0 HE21 GLN A 20 52.532 10.066 0.405 1.00 0.00 H new ATOM 0 HE22 GLN A 20 51.360 8.745 0.339 1.00 0.00 H new ATOM 361 N THR A 21 58.473 9.031 3.372 1.00 0.00 N ATOM 362 CA THR A 21 59.030 9.120 4.687 1.00 0.00 C ATOM 363 C THR A 21 60.520 9.517 4.550 1.00 0.00 C ATOM 364 O THR A 21 60.920 10.025 3.509 1.00 0.00 O ATOM 365 CB THR A 21 58.854 7.744 5.418 1.00 0.00 C ATOM 366 OG1 THR A 21 59.152 7.877 6.805 1.00 0.00 O ATOM 367 CG2 THR A 21 59.746 6.654 4.810 1.00 0.00 C ATOM 0 H THR A 21 59.123 8.684 2.667 1.00 0.00 H new ATOM 0 HA THR A 21 58.520 9.875 5.285 1.00 0.00 H new ATOM 0 HB THR A 21 57.814 7.444 5.290 1.00 0.00 H new ATOM 0 HG1 THR A 21 58.797 7.104 7.291 1.00 0.00 H new ATOM 0 HG21 THR A 21 59.593 5.717 5.346 1.00 0.00 H new ATOM 0 HG22 THR A 21 59.489 6.517 3.760 1.00 0.00 H new ATOM 0 HG23 THR A 21 60.791 6.952 4.892 1.00 0.00 H new ATOM 375 N THR A 22 61.317 9.339 5.570 1.00 0.00 N ATOM 376 CA THR A 22 62.719 9.634 5.452 1.00 0.00 C ATOM 377 C THR A 22 63.521 8.402 5.867 1.00 0.00 C ATOM 378 O THR A 22 62.946 7.397 6.288 1.00 0.00 O ATOM 379 CB THR A 22 63.123 10.828 6.339 1.00 0.00 C ATOM 380 OG1 THR A 22 61.998 11.701 6.502 1.00 0.00 O ATOM 381 CG2 THR A 22 64.236 11.623 5.659 1.00 0.00 C ATOM 0 H THR A 22 61.023 8.994 6.484 1.00 0.00 H new ATOM 0 HA THR A 22 62.929 9.898 4.416 1.00 0.00 H new ATOM 0 HB THR A 22 63.462 10.450 7.304 1.00 0.00 H new ATOM 0 HG1 THR A 22 62.252 12.460 7.067 1.00 0.00 H new ATOM 0 HG21 THR A 22 64.518 12.466 6.290 1.00 0.00 H new ATOM 0 HG22 THR A 22 65.102 10.979 5.505 1.00 0.00 H new ATOM 0 HG23 THR A 22 63.883 11.992 4.696 1.00 0.00 H new ATOM 389 N ILE A 23 64.845 8.509 5.791 1.00 0.00 N ATOM 390 CA ILE A 23 65.787 7.459 6.162 1.00 0.00 C ATOM 391 C ILE A 23 65.619 7.079 7.635 1.00 0.00 C ATOM 392 O ILE A 23 65.980 6.013 8.097 1.00 0.00 O ATOM 393 CB ILE A 23 67.221 7.967 6.018 1.00 0.00 C ATOM 394 CG1 ILE A 23 67.387 8.689 4.709 1.00 0.00 C ATOM 395 CG2 ILE A 23 68.176 6.786 6.075 1.00 0.00 C ATOM 396 CD1 ILE A 23 68.803 9.007 4.354 1.00 0.00 C ATOM 0 H ILE A 23 65.306 9.356 5.459 1.00 0.00 H new ATOM 0 HA ILE A 23 65.593 6.606 5.511 1.00 0.00 H new ATOM 0 HB ILE A 23 67.441 8.660 6.831 1.00 0.00 H new ATOM 0 HG12 ILE A 23 66.954 8.080 3.915 1.00 0.00 H new ATOM 0 HG13 ILE A 23 66.817 9.617 4.745 1.00 0.00 H new ATOM 0 HG21 ILE A 23 69.201 7.142 5.973 1.00 0.00 H new ATOM 0 HG22 ILE A 23 68.064 6.273 7.030 1.00 0.00 H new ATOM 0 HG23 ILE A 23 67.949 6.095 5.263 1.00 0.00 H new ATOM 0 HD11 ILE A 23 68.830 9.527 3.396 1.00 0.00 H new ATOM 0 HD12 ILE A 23 69.237 9.644 5.125 1.00 0.00 H new ATOM 0 HD13 ILE A 23 69.376 8.083 4.281 1.00 0.00 H new ATOM 408 N HIS A 24 65.027 7.991 8.325 1.00 0.00 N ATOM 409 CA HIS A 24 64.886 8.009 9.748 1.00 0.00 C ATOM 410 C HIS A 24 63.639 7.237 10.153 1.00 0.00 C ATOM 411 O HIS A 24 63.227 7.239 11.312 1.00 0.00 O ATOM 412 CB HIS A 24 64.714 9.477 10.163 1.00 0.00 C ATOM 413 CG HIS A 24 65.581 10.461 9.410 1.00 0.00 C ATOM 414 ND1 HIS A 24 66.746 10.117 8.766 1.00 0.00 N ATOM 415 CD2 HIS A 24 65.313 11.700 9.036 1.00 0.00 C ATOM 416 CE1 HIS A 24 67.124 11.111 8.000 1.00 0.00 C ATOM 417 NE2 HIS A 24 66.291 12.128 8.129 1.00 0.00 N ATOM 0 H HIS A 24 64.597 8.803 7.883 1.00 0.00 H new ATOM 0 HA HIS A 24 65.754 7.554 10.226 1.00 0.00 H new ATOM 0 HB2 HIS A 24 63.670 9.757 10.026 1.00 0.00 H new ATOM 0 HB3 HIS A 24 64.931 9.566 11.228 1.00 0.00 H new ATOM 0 HD1 HIS A 24 67.238 9.229 8.868 1.00 0.00 H new ATOM 0 HD2 HIS A 24 64.474 12.289 9.376 1.00 0.00 H new ATOM 0 HE1 HIS A 24 67.991 11.100 7.356 1.00 0.00 H new ATOM 425 N ASP A 25 63.028 6.627 9.190 1.00 0.00 N ATOM 426 CA ASP A 25 61.798 5.900 9.413 1.00 0.00 C ATOM 427 C ASP A 25 61.670 4.696 8.489 1.00 0.00 C ATOM 428 O ASP A 25 61.131 3.657 8.897 1.00 0.00 O ATOM 429 CB ASP A 25 60.622 6.826 9.211 1.00 0.00 C ATOM 430 CG ASP A 25 59.297 6.177 9.529 1.00 0.00 C ATOM 431 OD1 ASP A 25 58.945 6.087 10.726 1.00 0.00 O ATOM 432 OD2 ASP A 25 58.568 5.788 8.588 1.00 0.00 O ATOM 0 H ASP A 25 63.358 6.612 8.225 1.00 0.00 H new ATOM 0 HA ASP A 25 61.812 5.528 10.437 1.00 0.00 H new ATOM 0 HB2 ASP A 25 60.749 7.707 9.840 1.00 0.00 H new ATOM 0 HB3 ASP A 25 60.612 7.171 8.177 1.00 0.00 H new ATOM 437 N ILE A 26 62.177 4.850 7.263 1.00 0.00 N ATOM 438 CA ILE A 26 62.132 3.830 6.199 1.00 0.00 C ATOM 439 C ILE A 26 62.500 2.427 6.664 1.00 0.00 C ATOM 440 O ILE A 26 63.481 2.214 7.399 1.00 0.00 O ATOM 441 CB ILE A 26 63.047 4.223 4.999 1.00 0.00 C ATOM 442 CG1 ILE A 26 63.056 3.128 3.932 1.00 0.00 C ATOM 443 CG2 ILE A 26 64.471 4.470 5.477 1.00 0.00 C ATOM 444 CD1 ILE A 26 63.766 3.509 2.667 1.00 0.00 C ATOM 0 H ILE A 26 62.644 5.708 6.970 1.00 0.00 H new ATOM 0 HA ILE A 26 61.088 3.803 5.886 1.00 0.00 H new ATOM 0 HB ILE A 26 62.645 5.137 4.562 1.00 0.00 H new ATOM 0 HG12 ILE A 26 63.528 2.237 4.346 1.00 0.00 H new ATOM 0 HG13 ILE A 26 62.027 2.862 3.692 1.00 0.00 H new ATOM 0 HG21 ILE A 26 65.098 4.743 4.628 1.00 0.00 H new ATOM 0 HG22 ILE A 26 64.475 5.280 6.206 1.00 0.00 H new ATOM 0 HG23 ILE A 26 64.862 3.564 5.939 1.00 0.00 H new ATOM 0 HD11 ILE A 26 63.727 2.678 1.963 1.00 0.00 H new ATOM 0 HD12 ILE A 26 63.282 4.381 2.227 1.00 0.00 H new ATOM 0 HD13 ILE A 26 64.806 3.746 2.891 1.00 0.00 H new ATOM 456 N ILE A 27 61.696 1.477 6.270 1.00 0.00 N ATOM 457 CA ILE A 27 61.993 0.151 6.546 1.00 0.00 C ATOM 458 C ILE A 27 62.732 -0.444 5.424 1.00 0.00 C ATOM 459 O ILE A 27 62.176 -0.794 4.378 1.00 0.00 O ATOM 460 CB ILE A 27 60.785 -0.689 6.953 1.00 0.00 C ATOM 461 CG1 ILE A 27 60.082 -0.072 8.172 1.00 0.00 C ATOM 462 CG2 ILE A 27 61.214 -2.117 7.233 1.00 0.00 C ATOM 463 CD1 ILE A 27 60.959 0.112 9.399 1.00 0.00 C ATOM 0 H ILE A 27 60.829 1.627 5.754 1.00 0.00 H new ATOM 0 HA ILE A 27 62.631 0.150 7.430 1.00 0.00 H new ATOM 0 HB ILE A 27 60.071 -0.701 6.129 1.00 0.00 H new ATOM 0 HG12 ILE A 27 59.677 0.899 7.885 1.00 0.00 H new ATOM 0 HG13 ILE A 27 59.235 -0.703 8.441 1.00 0.00 H new ATOM 0 HG21 ILE A 27 60.345 -2.708 7.523 1.00 0.00 H new ATOM 0 HG22 ILE A 27 61.661 -2.545 6.336 1.00 0.00 H new ATOM 0 HG23 ILE A 27 61.944 -2.125 8.042 1.00 0.00 H new ATOM 0 HD11 ILE A 27 60.371 0.553 10.204 1.00 0.00 H new ATOM 0 HD12 ILE A 27 61.344 -0.856 9.720 1.00 0.00 H new ATOM 0 HD13 ILE A 27 61.792 0.771 9.155 1.00 0.00 H new ATOM 475 N LEU A 28 63.990 -0.506 5.627 1.00 0.00 N ATOM 476 CA LEU A 28 64.852 -1.079 4.718 1.00 0.00 C ATOM 477 C LEU A 28 65.493 -2.213 5.363 1.00 0.00 C ATOM 478 O LEU A 28 66.033 -2.056 6.479 1.00 0.00 O ATOM 479 CB LEU A 28 65.884 -0.092 4.318 1.00 0.00 C ATOM 480 CG LEU A 28 66.002 0.028 2.844 1.00 0.00 C ATOM 481 CD1 LEU A 28 64.616 0.264 2.291 1.00 0.00 C ATOM 482 CD2 LEU A 28 66.908 1.155 2.504 1.00 0.00 C ATOM 0 H LEU A 28 64.447 -0.142 6.463 1.00 0.00 H new ATOM 0 HA LEU A 28 64.308 -1.400 3.830 1.00 0.00 H new ATOM 0 HB2 LEU A 28 65.637 0.881 4.742 1.00 0.00 H new ATOM 0 HB3 LEU A 28 66.847 -0.386 4.735 1.00 0.00 H new ATOM 0 HG LEU A 28 66.423 -0.879 2.410 1.00 0.00 H new ATOM 0 HD11 LEU A 28 64.668 0.357 1.206 1.00 0.00 H new ATOM 0 HD12 LEU A 28 63.972 -0.576 2.553 1.00 0.00 H new ATOM 0 HD13 LEU A 28 64.207 1.181 2.715 1.00 0.00 H new ATOM 0 HD21 LEU A 28 66.992 1.240 1.421 1.00 0.00 H new ATOM 0 HD22 LEU A 28 66.504 2.082 2.910 1.00 0.00 H new ATOM 0 HD23 LEU A 28 67.894 0.971 2.931 1.00 0.00 H new ATOM 494 N GLU A 29 65.452 -3.364 4.773 1.00 0.00 N ATOM 495 CA GLU A 29 66.154 -4.433 5.515 1.00 0.00 C ATOM 496 C GLU A 29 67.343 -4.919 4.807 1.00 0.00 C ATOM 497 O GLU A 29 67.714 -4.307 3.866 1.00 0.00 O ATOM 498 CB GLU A 29 65.298 -5.544 6.013 1.00 0.00 C ATOM 499 CG GLU A 29 64.383 -6.131 5.080 1.00 0.00 C ATOM 500 CD GLU A 29 63.548 -7.248 5.637 1.00 0.00 C ATOM 501 OE1 GLU A 29 62.704 -6.994 6.523 1.00 0.00 O ATOM 502 OE2 GLU A 29 63.706 -8.399 5.186 1.00 0.00 O ATOM 0 H GLU A 29 65.006 -3.603 3.887 1.00 0.00 H new ATOM 0 HA GLU A 29 66.489 -3.936 6.425 1.00 0.00 H new ATOM 0 HB2 GLU A 29 65.951 -6.332 6.388 1.00 0.00 H new ATOM 0 HB3 GLU A 29 64.724 -5.174 6.863 1.00 0.00 H new ATOM 0 HG2 GLU A 29 63.719 -5.352 4.704 1.00 0.00 H new ATOM 0 HG3 GLU A 29 64.947 -6.508 4.227 1.00 0.00 H new ATOM 509 N CYS A 30 68.066 -5.907 5.323 1.00 0.00 N ATOM 510 CA CYS A 30 69.044 -6.477 4.506 1.00 0.00 C ATOM 511 C CYS A 30 68.372 -7.337 3.506 1.00 0.00 C ATOM 512 O CYS A 30 67.530 -8.179 3.831 1.00 0.00 O ATOM 513 CB CYS A 30 70.080 -7.315 5.226 1.00 0.00 C ATOM 514 SG CYS A 30 71.483 -7.746 4.118 1.00 0.00 S ATOM 0 H CYS A 30 67.976 -6.292 6.263 1.00 0.00 H new ATOM 0 HA CYS A 30 69.586 -5.641 4.063 1.00 0.00 H new ATOM 0 HB2 CYS A 30 70.453 -6.769 6.093 1.00 0.00 H new ATOM 0 HB3 CYS A 30 69.616 -8.228 5.600 1.00 0.00 H new ATOM 0 HG CYS A 30 72.156 -8.732 4.633 1.00 0.00 H new ATOM 519 N VAL A 31 68.739 -7.109 2.329 1.00 0.00 N ATOM 520 CA VAL A 31 68.355 -7.885 1.195 1.00 0.00 C ATOM 521 C VAL A 31 68.829 -9.339 1.403 1.00 0.00 C ATOM 522 O VAL A 31 68.104 -10.285 1.174 1.00 0.00 O ATOM 523 CB VAL A 31 69.001 -7.210 -0.073 1.00 0.00 C ATOM 524 CG1 VAL A 31 70.372 -6.803 0.206 1.00 0.00 C ATOM 525 CG2 VAL A 31 69.023 -8.069 -1.285 1.00 0.00 C ATOM 0 H VAL A 31 69.355 -6.332 2.090 1.00 0.00 H new ATOM 0 HA VAL A 31 67.274 -7.918 1.059 1.00 0.00 H new ATOM 0 HB VAL A 31 68.360 -6.355 -0.286 1.00 0.00 H new ATOM 0 HG11 VAL A 31 70.802 -6.339 -0.682 1.00 0.00 H new ATOM 0 HG12 VAL A 31 70.379 -6.088 1.029 1.00 0.00 H new ATOM 0 HG13 VAL A 31 70.962 -7.677 0.480 1.00 0.00 H new ATOM 0 HG21 VAL A 31 69.485 -7.524 -2.109 1.00 0.00 H new ATOM 0 HG22 VAL A 31 69.597 -8.972 -1.080 1.00 0.00 H new ATOM 0 HG23 VAL A 31 68.003 -8.341 -1.557 1.00 0.00 H new ATOM 535 N TYR A 32 69.981 -9.468 1.972 1.00 0.00 N ATOM 536 CA TYR A 32 70.646 -10.738 2.109 1.00 0.00 C ATOM 537 C TYR A 32 70.398 -11.397 3.478 1.00 0.00 C ATOM 538 O TYR A 32 70.189 -12.616 3.560 1.00 0.00 O ATOM 539 CB TYR A 32 72.152 -10.547 1.907 1.00 0.00 C ATOM 540 CG TYR A 32 72.468 -9.746 0.677 1.00 0.00 C ATOM 541 CD1 TYR A 32 71.907 -10.094 -0.534 1.00 0.00 C ATOM 542 CD2 TYR A 32 73.278 -8.603 0.738 1.00 0.00 C ATOM 543 CE1 TYR A 32 72.133 -9.368 -1.648 1.00 0.00 C ATOM 544 CE2 TYR A 32 73.521 -7.838 -0.393 1.00 0.00 C ATOM 545 CZ TYR A 32 72.941 -8.237 -1.598 1.00 0.00 C ATOM 546 OH TYR A 32 73.145 -7.508 -2.739 1.00 0.00 O ATOM 0 H TYR A 32 70.503 -8.685 2.365 1.00 0.00 H new ATOM 0 HA TYR A 32 70.233 -11.402 1.349 1.00 0.00 H new ATOM 0 HB2 TYR A 32 72.572 -10.048 2.780 1.00 0.00 H new ATOM 0 HB3 TYR A 32 72.633 -11.523 1.835 1.00 0.00 H new ATOM 0 HD1 TYR A 32 71.273 -10.967 -0.591 1.00 0.00 H new ATOM 0 HD2 TYR A 32 73.719 -8.314 1.680 1.00 0.00 H new ATOM 0 HE1 TYR A 32 71.684 -9.666 -2.584 1.00 0.00 H new ATOM 0 HE2 TYR A 32 74.143 -6.956 -0.343 1.00 0.00 H new ATOM 0 HH TYR A 32 73.731 -6.748 -2.541 1.00 0.00 H new ATOM 556 N CYS A 33 70.405 -10.608 4.552 1.00 0.00 N ATOM 557 CA CYS A 33 70.317 -11.192 5.889 1.00 0.00 C ATOM 558 C CYS A 33 68.945 -11.033 6.505 1.00 0.00 C ATOM 559 O CYS A 33 68.679 -11.583 7.578 1.00 0.00 O ATOM 560 CB CYS A 33 71.354 -10.597 6.817 1.00 0.00 C ATOM 561 SG CYS A 33 73.016 -10.511 6.111 1.00 0.00 S ATOM 0 H CYS A 33 70.469 -9.590 4.526 1.00 0.00 H new ATOM 0 HA CYS A 33 70.509 -12.258 5.763 1.00 0.00 H new ATOM 0 HB2 CYS A 33 71.039 -9.593 7.100 1.00 0.00 H new ATOM 0 HB3 CYS A 33 71.390 -11.189 7.731 1.00 0.00 H new ATOM 0 HG CYS A 33 73.509 -9.324 6.306 1.00 0.00 H new ATOM 566 N LYS A 34 68.092 -10.263 5.859 1.00 0.00 N ATOM 567 CA LYS A 34 66.753 -10.047 6.292 1.00 0.00 C ATOM 568 C LYS A 34 66.566 -9.359 7.637 1.00 0.00 C ATOM 569 O LYS A 34 65.428 -9.199 8.084 1.00 0.00 O ATOM 570 CB LYS A 34 65.946 -11.309 6.137 1.00 0.00 C ATOM 571 CG LYS A 34 65.070 -11.300 4.919 1.00 0.00 C ATOM 572 CD LYS A 34 65.763 -10.854 3.643 1.00 0.00 C ATOM 573 CE LYS A 34 64.754 -10.700 2.526 1.00 0.00 C ATOM 574 NZ LYS A 34 63.544 -9.938 2.979 1.00 0.00 N ATOM 0 H LYS A 34 68.330 -9.765 5.001 1.00 0.00 H new ATOM 0 HA LYS A 34 66.355 -9.287 5.619 1.00 0.00 H new ATOM 0 HB2 LYS A 34 66.623 -12.162 6.085 1.00 0.00 H new ATOM 0 HB3 LYS A 34 65.326 -11.448 7.023 1.00 0.00 H new ATOM 0 HG2 LYS A 34 64.670 -12.303 4.768 1.00 0.00 H new ATOM 0 HG3 LYS A 34 64.220 -10.643 5.104 1.00 0.00 H new ATOM 0 HD2 LYS A 34 66.277 -9.908 3.812 1.00 0.00 H new ATOM 0 HD3 LYS A 34 66.522 -11.583 3.359 1.00 0.00 H new ATOM 0 HE2 LYS A 34 65.217 -10.183 1.685 1.00 0.00 H new ATOM 0 HE3 LYS A 34 64.452 -11.685 2.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 63.189 -9.353 2.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 62.804 -10.606 3.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 63.799 -9.326 3.780 1.00 0.00 H new ATOM 588 N GLN A 35 67.633 -8.945 8.300 1.00 0.00 N ATOM 589 CA GLN A 35 67.455 -8.197 9.444 1.00 0.00 C ATOM 590 C GLN A 35 67.392 -6.731 9.061 1.00 0.00 C ATOM 591 O GLN A 35 68.189 -6.259 8.226 1.00 0.00 O ATOM 592 CB GLN A 35 68.497 -8.497 10.530 1.00 0.00 C ATOM 593 CG GLN A 35 69.844 -7.820 10.430 1.00 0.00 C ATOM 594 CD GLN A 35 70.683 -8.323 9.352 1.00 0.00 C ATOM 595 OE1 GLN A 35 71.462 -9.247 9.528 1.00 0.00 O ATOM 596 NE2 GLN A 35 70.543 -7.724 8.238 1.00 0.00 N ATOM 0 H GLN A 35 68.601 -9.132 8.038 1.00 0.00 H new ATOM 0 HA GLN A 35 66.509 -8.479 9.907 1.00 0.00 H new ATOM 0 HB2 GLN A 35 68.061 -8.231 11.493 1.00 0.00 H new ATOM 0 HB3 GLN A 35 68.665 -9.574 10.542 1.00 0.00 H new ATOM 0 HG2 GLN A 35 69.691 -6.750 10.288 1.00 0.00 H new ATOM 0 HG3 GLN A 35 70.372 -7.944 11.375 1.00 0.00 H new ATOM 0 HE21 GLN A 35 69.875 -6.958 8.151 1.00 0.00 H new ATOM 0 HE22 GLN A 35 71.098 -8.010 7.432 1.00 0.00 H new ATOM 605 N GLN A 36 66.383 -6.067 9.551 1.00 0.00 N ATOM 606 CA GLN A 36 66.170 -4.690 9.349 1.00 0.00 C ATOM 607 C GLN A 36 67.379 -3.915 9.811 1.00 0.00 C ATOM 608 O GLN A 36 67.919 -4.174 10.898 1.00 0.00 O ATOM 609 CB GLN A 36 64.973 -4.286 10.158 1.00 0.00 C ATOM 610 CG GLN A 36 64.230 -3.141 9.584 1.00 0.00 C ATOM 611 CD GLN A 36 63.086 -2.714 10.464 1.00 0.00 C ATOM 612 OE1 GLN A 36 63.242 -1.867 11.336 1.00 0.00 O ATOM 613 NE2 GLN A 36 61.942 -3.301 10.273 1.00 0.00 N ATOM 0 H GLN A 36 65.663 -6.505 10.126 1.00 0.00 H new ATOM 0 HA GLN A 36 66.005 -4.482 8.292 1.00 0.00 H new ATOM 0 HB2 GLN A 36 64.299 -5.138 10.246 1.00 0.00 H new ATOM 0 HB3 GLN A 36 65.296 -4.030 11.167 1.00 0.00 H new ATOM 0 HG2 GLN A 36 64.911 -2.302 9.441 1.00 0.00 H new ATOM 0 HG3 GLN A 36 63.849 -3.413 8.600 1.00 0.00 H new ATOM 0 HE21 GLN A 36 61.845 -4.002 9.538 1.00 0.00 H new ATOM 0 HE22 GLN A 36 61.142 -3.061 10.858 1.00 0.00 H new ATOM 622 N LEU A 37 67.824 -3.012 8.992 1.00 0.00 N ATOM 623 CA LEU A 37 68.949 -2.207 9.321 1.00 0.00 C ATOM 624 C LEU A 37 68.673 -1.259 10.439 1.00 0.00 C ATOM 625 O LEU A 37 67.566 -0.733 10.605 1.00 0.00 O ATOM 626 CB LEU A 37 69.482 -1.445 8.125 1.00 0.00 C ATOM 627 CG LEU A 37 70.493 -2.147 7.230 1.00 0.00 C ATOM 628 CD1 LEU A 37 69.855 -3.245 6.419 1.00 0.00 C ATOM 629 CD2 LEU A 37 71.213 -1.144 6.352 1.00 0.00 C ATOM 0 H LEU A 37 67.415 -2.816 8.079 1.00 0.00 H new ATOM 0 HA LEU A 37 69.714 -2.908 9.653 1.00 0.00 H new ATOM 0 HB2 LEU A 37 68.632 -1.155 7.507 1.00 0.00 H new ATOM 0 HB3 LEU A 37 69.940 -0.526 8.490 1.00 0.00 H new ATOM 0 HG LEU A 37 71.234 -2.625 7.871 1.00 0.00 H new ATOM 0 HD11 LEU A 37 70.610 -3.721 5.794 1.00 0.00 H new ATOM 0 HD12 LEU A 37 69.419 -3.986 7.089 1.00 0.00 H new ATOM 0 HD13 LEU A 37 69.074 -2.823 5.787 1.00 0.00 H new ATOM 0 HD21 LEU A 37 71.932 -1.664 5.719 1.00 0.00 H new ATOM 0 HD22 LEU A 37 70.489 -0.623 5.726 1.00 0.00 H new ATOM 0 HD23 LEU A 37 71.737 -0.422 6.978 1.00 0.00 H new ATOM 641 N LEU A 38 69.689 -1.072 11.210 1.00 0.00 N ATOM 642 CA LEU A 38 69.719 -0.134 12.259 1.00 0.00 C ATOM 643 C LEU A 38 69.837 1.200 11.565 1.00 0.00 C ATOM 644 O LEU A 38 70.625 1.288 10.643 1.00 0.00 O ATOM 645 CB LEU A 38 70.965 -0.414 13.048 1.00 0.00 C ATOM 646 CG LEU A 38 70.816 -0.592 14.542 1.00 0.00 C ATOM 647 CD1 LEU A 38 72.132 -1.047 15.119 1.00 0.00 C ATOM 648 CD2 LEU A 38 70.359 0.692 15.204 1.00 0.00 C ATOM 0 H LEU A 38 70.558 -1.598 11.115 1.00 0.00 H new ATOM 0 HA LEU A 38 68.854 -0.165 12.922 1.00 0.00 H new ATOM 0 HB2 LEU A 38 71.423 -1.317 12.645 1.00 0.00 H new ATOM 0 HB3 LEU A 38 71.665 0.403 12.874 1.00 0.00 H new ATOM 0 HG LEU A 38 70.053 -1.347 14.734 1.00 0.00 H new ATOM 0 HD11 LEU A 38 72.031 -1.177 16.196 1.00 0.00 H new ATOM 0 HD12 LEU A 38 72.420 -1.995 14.664 1.00 0.00 H new ATOM 0 HD13 LEU A 38 72.897 -0.298 14.914 1.00 0.00 H new ATOM 0 HD21 LEU A 38 70.261 0.533 16.278 1.00 0.00 H new ATOM 0 HD22 LEU A 38 71.092 1.477 15.019 1.00 0.00 H new ATOM 0 HD23 LEU A 38 69.395 0.991 14.792 1.00 0.00 H new ATOM 660 N ARG A 39 69.034 2.212 11.928 1.00 0.00 N ATOM 661 CA ARG A 39 69.040 3.499 11.174 1.00 0.00 C ATOM 662 C ARG A 39 70.436 4.069 10.963 1.00 0.00 C ATOM 663 O ARG A 39 70.656 4.742 10.002 1.00 0.00 O ATOM 664 CB ARG A 39 68.137 4.597 11.755 1.00 0.00 C ATOM 665 CG ARG A 39 68.668 5.305 12.997 1.00 0.00 C ATOM 666 CD ARG A 39 68.551 4.445 14.232 1.00 0.00 C ATOM 667 NE ARG A 39 67.171 3.980 14.439 1.00 0.00 N ATOM 668 CZ ARG A 39 66.775 3.182 15.428 1.00 0.00 C ATOM 669 NH1 ARG A 39 67.628 2.837 16.393 1.00 0.00 N ATOM 670 NH2 ARG A 39 65.515 2.755 15.465 1.00 0.00 N ATOM 0 H ARG A 39 68.385 2.179 12.715 1.00 0.00 H new ATOM 0 HA ARG A 39 68.620 3.206 10.211 1.00 0.00 H new ATOM 0 HB2 ARG A 39 67.962 5.344 10.981 1.00 0.00 H new ATOM 0 HB3 ARG A 39 67.170 4.156 11.997 1.00 0.00 H new ATOM 0 HG2 ARG A 39 69.712 5.576 12.841 1.00 0.00 H new ATOM 0 HG3 ARG A 39 68.117 6.233 13.148 1.00 0.00 H new ATOM 0 HD2 ARG A 39 69.215 3.586 14.142 1.00 0.00 H new ATOM 0 HD3 ARG A 39 68.879 5.012 15.103 1.00 0.00 H new ATOM 0 HE ARG A 39 66.464 4.293 13.774 1.00 0.00 H new ATOM 0 HH11 ARG A 39 68.587 3.185 16.375 1.00 0.00 H new ATOM 0 HH12 ARG A 39 67.322 2.225 17.150 1.00 0.00 H new ATOM 0 HH21 ARG A 39 64.859 3.039 14.738 1.00 0.00 H new ATOM 0 HH22 ARG A 39 65.206 2.143 16.220 1.00 0.00 H new ATOM 684 N ARG A 40 71.367 3.766 11.864 1.00 0.00 N ATOM 685 CA ARG A 40 72.737 4.198 11.733 1.00 0.00 C ATOM 686 C ARG A 40 73.305 3.642 10.423 1.00 0.00 C ATOM 687 O ARG A 40 73.851 4.375 9.607 1.00 0.00 O ATOM 688 CB ARG A 40 73.569 3.615 12.845 1.00 0.00 C ATOM 689 CG ARG A 40 73.002 3.691 14.245 1.00 0.00 C ATOM 690 CD ARG A 40 74.004 3.114 15.238 1.00 0.00 C ATOM 691 NE ARG A 40 74.538 1.801 14.790 1.00 0.00 N ATOM 692 CZ ARG A 40 75.318 0.976 15.502 1.00 0.00 C ATOM 693 NH1 ARG A 40 75.619 1.248 16.763 1.00 0.00 N ATOM 694 NH2 ARG A 40 75.800 -0.117 14.922 1.00 0.00 N ATOM 0 H ARG A 40 71.183 3.214 12.702 1.00 0.00 H new ATOM 0 HA ARG A 40 72.765 5.287 11.760 1.00 0.00 H new ATOM 0 HB2 ARG A 40 73.756 2.567 12.613 1.00 0.00 H new ATOM 0 HB3 ARG A 40 74.535 4.119 12.844 1.00 0.00 H new ATOM 0 HG2 ARG A 40 72.777 4.726 14.501 1.00 0.00 H new ATOM 0 HG3 ARG A 40 72.064 3.139 14.298 1.00 0.00 H new ATOM 0 HD2 ARG A 40 74.828 3.815 15.370 1.00 0.00 H new ATOM 0 HD3 ARG A 40 73.525 2.998 16.210 1.00 0.00 H new ATOM 0 HE ARG A 40 74.286 1.499 13.849 1.00 0.00 H new ATOM 0 HH11 ARG A 40 75.256 2.094 17.203 1.00 0.00 H new ATOM 0 HH12 ARG A 40 76.214 0.612 17.294 1.00 0.00 H new ATOM 0 HH21 ARG A 40 75.575 -0.319 13.948 1.00 0.00 H new ATOM 0 HH22 ARG A 40 76.395 -0.755 15.451 1.00 0.00 H new ATOM 708 N GLU A 41 73.093 2.334 10.228 1.00 0.00 N ATOM 709 CA GLU A 41 73.584 1.596 9.067 1.00 0.00 C ATOM 710 C GLU A 41 72.815 2.066 7.824 1.00 0.00 C ATOM 711 O GLU A 41 73.351 2.115 6.719 1.00 0.00 O ATOM 712 CB GLU A 41 73.343 0.071 9.248 1.00 0.00 C ATOM 713 CG GLU A 41 73.536 -0.503 10.659 1.00 0.00 C ATOM 714 CD GLU A 41 74.786 -0.069 11.386 1.00 0.00 C ATOM 715 OE1 GLU A 41 75.871 -0.596 11.119 1.00 0.00 O ATOM 716 OE2 GLU A 41 74.677 0.772 12.292 1.00 0.00 O ATOM 0 H GLU A 41 72.568 1.755 10.883 1.00 0.00 H new ATOM 0 HA GLU A 41 74.653 1.779 8.957 1.00 0.00 H new ATOM 0 HB2 GLU A 41 72.325 -0.151 8.928 1.00 0.00 H new ATOM 0 HB3 GLU A 41 74.013 -0.460 8.572 1.00 0.00 H new ATOM 0 HG2 GLU A 41 72.673 -0.225 11.264 1.00 0.00 H new ATOM 0 HG3 GLU A 41 73.539 -1.591 10.590 1.00 0.00 H new ATOM 723 N VAL A 42 71.540 2.413 8.024 1.00 0.00 N ATOM 724 CA VAL A 42 70.713 2.915 6.930 1.00 0.00 C ATOM 725 C VAL A 42 71.241 4.295 6.520 1.00 0.00 C ATOM 726 O VAL A 42 71.295 4.624 5.350 1.00 0.00 O ATOM 727 CB VAL A 42 69.200 3.035 7.306 1.00 0.00 C ATOM 728 CG1 VAL A 42 68.354 3.167 6.057 1.00 0.00 C ATOM 729 CG2 VAL A 42 68.723 1.845 8.092 1.00 0.00 C ATOM 0 H VAL A 42 71.065 2.355 8.925 1.00 0.00 H new ATOM 0 HA VAL A 42 70.778 2.198 6.112 1.00 0.00 H new ATOM 0 HB VAL A 42 69.095 3.926 7.925 1.00 0.00 H new ATOM 0 HG11 VAL A 42 67.304 3.249 6.336 1.00 0.00 H new ATOM 0 HG12 VAL A 42 68.654 4.059 5.507 1.00 0.00 H new ATOM 0 HG13 VAL A 42 68.494 2.288 5.428 1.00 0.00 H new ATOM 0 HG21 VAL A 42 67.667 1.968 8.333 1.00 0.00 H new ATOM 0 HG22 VAL A 42 68.857 0.940 7.499 1.00 0.00 H new ATOM 0 HG23 VAL A 42 69.299 1.763 9.014 1.00 0.00 H new ATOM 739 N TYR A 43 71.657 5.089 7.509 1.00 0.00 N ATOM 740 CA TYR A 43 72.252 6.390 7.251 1.00 0.00 C ATOM 741 C TYR A 43 73.506 6.236 6.464 1.00 0.00 C ATOM 742 O TYR A 43 73.713 6.973 5.530 1.00 0.00 O ATOM 743 CB TYR A 43 72.548 7.187 8.540 1.00 0.00 C ATOM 744 CG TYR A 43 71.326 7.606 9.321 1.00 0.00 C ATOM 745 CD1 TYR A 43 70.077 7.592 8.742 1.00 0.00 C ATOM 746 CD2 TYR A 43 71.423 7.981 10.646 1.00 0.00 C ATOM 747 CE1 TYR A 43 68.958 7.938 9.435 1.00 0.00 C ATOM 748 CE2 TYR A 43 70.300 8.334 11.367 1.00 0.00 C ATOM 749 CZ TYR A 43 69.067 8.312 10.756 1.00 0.00 C ATOM 750 OH TYR A 43 67.937 8.657 11.479 1.00 0.00 O ATOM 0 H TYR A 43 71.590 4.847 8.498 1.00 0.00 H new ATOM 0 HA TYR A 43 71.516 6.958 6.682 1.00 0.00 H new ATOM 0 HB2 TYR A 43 73.185 6.582 9.186 1.00 0.00 H new ATOM 0 HB3 TYR A 43 73.117 8.079 8.276 1.00 0.00 H new ATOM 0 HD1 TYR A 43 69.982 7.298 7.707 1.00 0.00 H new ATOM 0 HD2 TYR A 43 72.391 7.998 11.125 1.00 0.00 H new ATOM 0 HE1 TYR A 43 67.992 7.919 8.953 1.00 0.00 H new ATOM 0 HE2 TYR A 43 70.388 8.625 12.403 1.00 0.00 H new ATOM 0 HH TYR A 43 67.363 9.234 10.933 1.00 0.00 H new ATOM 760 N ASP A 44 74.306 5.230 6.806 1.00 0.00 N ATOM 761 CA ASP A 44 75.572 4.944 6.149 1.00 0.00 C ATOM 762 C ASP A 44 75.400 4.859 4.682 1.00 0.00 C ATOM 763 O ASP A 44 76.174 5.414 3.928 1.00 0.00 O ATOM 764 CB ASP A 44 76.142 3.620 6.627 1.00 0.00 C ATOM 765 CG ASP A 44 76.580 3.641 8.080 1.00 0.00 C ATOM 766 OD1 ASP A 44 77.015 4.722 8.568 1.00 0.00 O ATOM 767 OD2 ASP A 44 76.575 2.596 8.736 1.00 0.00 O ATOM 0 H ASP A 44 74.086 4.581 7.561 1.00 0.00 H new ATOM 0 HA ASP A 44 76.252 5.759 6.399 1.00 0.00 H new ATOM 0 HB2 ASP A 44 75.392 2.841 6.493 1.00 0.00 H new ATOM 0 HB3 ASP A 44 76.994 3.353 6.002 1.00 0.00 H new ATOM 772 N PHE A 45 74.355 4.217 4.306 1.00 0.00 N ATOM 773 CA PHE A 45 74.024 3.976 2.949 1.00 0.00 C ATOM 774 C PHE A 45 73.933 5.305 2.146 1.00 0.00 C ATOM 775 O PHE A 45 74.534 5.432 1.080 1.00 0.00 O ATOM 776 CB PHE A 45 72.707 3.268 2.932 1.00 0.00 C ATOM 777 CG PHE A 45 72.559 2.304 1.854 1.00 0.00 C ATOM 778 CD1 PHE A 45 72.969 0.991 2.029 1.00 0.00 C ATOM 779 CD2 PHE A 45 71.992 2.683 0.669 1.00 0.00 C ATOM 780 CE1 PHE A 45 72.793 0.089 1.007 1.00 0.00 C ATOM 781 CE2 PHE A 45 71.815 1.791 -0.334 1.00 0.00 C ATOM 782 CZ PHE A 45 72.210 0.493 -0.171 1.00 0.00 C ATOM 0 H PHE A 45 73.678 3.829 4.963 1.00 0.00 H new ATOM 0 HA PHE A 45 74.799 3.371 2.477 1.00 0.00 H new ATOM 0 HB2 PHE A 45 72.572 2.754 3.884 1.00 0.00 H new ATOM 0 HB3 PHE A 45 71.911 4.008 2.853 1.00 0.00 H new ATOM 0 HD1 PHE A 45 73.422 0.680 2.959 1.00 0.00 H new ATOM 0 HD2 PHE A 45 71.681 3.708 0.531 1.00 0.00 H new ATOM 0 HE1 PHE A 45 73.112 -0.936 1.129 1.00 0.00 H new ATOM 0 HE2 PHE A 45 71.362 2.105 -1.263 1.00 0.00 H new ATOM 0 HZ PHE A 45 72.064 -0.218 -0.970 1.00 0.00 H new ATOM 792 N ALA A 46 73.184 6.278 2.676 1.00 0.00 N ATOM 793 CA ALA A 46 73.035 7.594 2.024 1.00 0.00 C ATOM 794 C ALA A 46 74.160 8.544 2.404 1.00 0.00 C ATOM 795 O ALA A 46 74.342 9.581 1.782 1.00 0.00 O ATOM 796 CB ALA A 46 71.704 8.237 2.352 1.00 0.00 C ATOM 0 H ALA A 46 72.671 6.184 3.552 1.00 0.00 H new ATOM 0 HA ALA A 46 73.080 7.407 0.951 1.00 0.00 H new ATOM 0 HB1 ALA A 46 71.634 9.203 1.853 1.00 0.00 H new ATOM 0 HB2 ALA A 46 70.894 7.592 2.010 1.00 0.00 H new ATOM 0 HB3 ALA A 46 71.624 8.379 3.430 1.00 0.00 H new ATOM 802 N ARG A 47 74.869 8.227 3.461 1.00 0.00 N ATOM 803 CA ARG A 47 75.995 9.032 3.893 1.00 0.00 C ATOM 804 C ARG A 47 77.192 8.757 2.996 1.00 0.00 C ATOM 805 O ARG A 47 78.115 9.556 2.882 1.00 0.00 O ATOM 806 CB ARG A 47 76.291 8.771 5.379 1.00 0.00 C ATOM 807 CG ARG A 47 75.655 9.755 6.348 1.00 0.00 C ATOM 808 CD ARG A 47 74.151 9.868 6.180 1.00 0.00 C ATOM 809 NE ARG A 47 73.537 10.655 7.250 1.00 0.00 N ATOM 810 CZ ARG A 47 72.490 11.478 7.111 1.00 0.00 C ATOM 811 NH1 ARG A 47 71.976 11.731 5.899 1.00 0.00 N ATOM 812 NH2 ARG A 47 71.981 12.069 8.181 1.00 0.00 N ATOM 0 H ARG A 47 74.687 7.411 4.045 1.00 0.00 H new ATOM 0 HA ARG A 47 75.757 10.092 3.801 1.00 0.00 H new ATOM 0 HB2 ARG A 47 75.950 7.767 5.630 1.00 0.00 H new ATOM 0 HB3 ARG A 47 77.371 8.787 5.526 1.00 0.00 H new ATOM 0 HG2 ARG A 47 75.878 9.446 7.369 1.00 0.00 H new ATOM 0 HG3 ARG A 47 76.105 10.738 6.207 1.00 0.00 H new ATOM 0 HD2 ARG A 47 73.927 10.328 5.218 1.00 0.00 H new ATOM 0 HD3 ARG A 47 73.712 8.870 6.166 1.00 0.00 H new ATOM 0 HE ARG A 47 73.942 10.569 8.182 1.00 0.00 H new ATOM 0 HH11 ARG A 47 72.383 11.295 5.071 1.00 0.00 H new ATOM 0 HH12 ARG A 47 71.178 12.360 5.804 1.00 0.00 H new ATOM 0 HH21 ARG A 47 72.386 11.896 9.101 1.00 0.00 H new ATOM 0 HH22 ARG A 47 71.183 12.698 8.085 1.00 0.00 H new ATOM 826 N ARG A 48 77.144 7.629 2.359 1.00 0.00 N ATOM 827 CA ARG A 48 78.105 7.213 1.384 1.00 0.00 C ATOM 828 C ARG A 48 77.395 7.193 0.024 1.00 0.00 C ATOM 829 O ARG A 48 76.380 7.890 -0.156 1.00 0.00 O ATOM 830 CB ARG A 48 78.534 5.827 1.761 1.00 0.00 C ATOM 831 CG ARG A 48 79.116 5.732 3.152 1.00 0.00 C ATOM 832 CD ARG A 48 79.198 4.301 3.591 1.00 0.00 C ATOM 833 NE ARG A 48 79.535 4.174 5.012 1.00 0.00 N ATOM 834 CZ ARG A 48 79.764 3.020 5.655 1.00 0.00 C ATOM 835 NH1 ARG A 48 79.843 1.872 4.986 1.00 0.00 N ATOM 836 NH2 ARG A 48 79.937 3.026 6.972 1.00 0.00 N ATOM 0 H ARG A 48 76.404 6.944 2.510 1.00 0.00 H new ATOM 0 HA ARG A 48 78.971 7.873 1.336 1.00 0.00 H new ATOM 0 HB2 ARG A 48 77.677 5.158 1.688 1.00 0.00 H new ATOM 0 HB3 ARG A 48 79.274 5.476 1.042 1.00 0.00 H new ATOM 0 HG2 ARG A 48 80.109 6.181 3.168 1.00 0.00 H new ATOM 0 HG3 ARG A 48 78.499 6.298 3.850 1.00 0.00 H new ATOM 0 HD2 ARG A 48 78.244 3.810 3.401 1.00 0.00 H new ATOM 0 HD3 ARG A 48 79.948 3.782 2.994 1.00 0.00 H new ATOM 0 HE ARG A 48 79.601 5.034 5.556 1.00 0.00 H new ATOM 0 HH11 ARG A 48 79.729 1.863 3.972 1.00 0.00 H new ATOM 0 HH12 ARG A 48 80.018 1.001 5.487 1.00 0.00 H new ATOM 0 HH21 ARG A 48 79.895 3.905 7.488 1.00 0.00 H new ATOM 0 HH22 ARG A 48 80.112 2.152 7.467 1.00 0.00 H new ATOM 850 N ASP A 49 77.896 6.413 -0.912 1.00 0.00 N ATOM 851 CA ASP A 49 77.259 6.303 -2.213 1.00 0.00 C ATOM 852 C ASP A 49 77.105 4.859 -2.620 1.00 0.00 C ATOM 853 O ASP A 49 77.975 4.271 -3.271 1.00 0.00 O ATOM 854 CB ASP A 49 77.974 7.106 -3.313 1.00 0.00 C ATOM 855 CG ASP A 49 77.319 6.911 -4.674 1.00 0.00 C ATOM 856 OD1 ASP A 49 76.157 7.335 -4.855 1.00 0.00 O ATOM 857 OD2 ASP A 49 77.946 6.304 -5.580 1.00 0.00 O ATOM 0 H ASP A 49 78.738 5.848 -0.800 1.00 0.00 H new ATOM 0 HA ASP A 49 76.270 6.747 -2.103 1.00 0.00 H new ATOM 0 HB2 ASP A 49 77.965 8.165 -3.054 1.00 0.00 H new ATOM 0 HB3 ASP A 49 79.019 6.800 -3.365 1.00 0.00 H new ATOM 862 N LEU A 50 76.083 4.247 -2.110 1.00 0.00 N ATOM 863 CA LEU A 50 75.750 2.903 -2.477 1.00 0.00 C ATOM 864 C LEU A 50 74.494 2.872 -3.330 1.00 0.00 C ATOM 865 O LEU A 50 73.902 3.928 -3.634 1.00 0.00 O ATOM 866 CB LEU A 50 75.559 2.021 -1.242 1.00 0.00 C ATOM 867 CG LEU A 50 76.771 1.879 -0.332 1.00 0.00 C ATOM 868 CD1 LEU A 50 77.008 3.109 0.492 1.00 0.00 C ATOM 869 CD2 LEU A 50 76.668 0.681 0.531 1.00 0.00 C ATOM 0 H LEU A 50 75.453 4.665 -1.425 1.00 0.00 H new ATOM 0 HA LEU A 50 76.583 2.508 -3.058 1.00 0.00 H new ATOM 0 HB2 LEU A 50 74.734 2.425 -0.655 1.00 0.00 H new ATOM 0 HB3 LEU A 50 75.259 1.027 -1.573 1.00 0.00 H new ATOM 0 HG LEU A 50 77.635 1.752 -0.985 1.00 0.00 H new ATOM 0 HD11 LEU A 50 77.883 2.960 1.125 1.00 0.00 H new ATOM 0 HD12 LEU A 50 77.177 3.961 -0.166 1.00 0.00 H new ATOM 0 HD13 LEU A 50 76.136 3.302 1.117 1.00 0.00 H new ATOM 0 HD21 LEU A 50 77.551 0.613 1.166 1.00 0.00 H new ATOM 0 HD22 LEU A 50 75.777 0.757 1.155 1.00 0.00 H new ATOM 0 HD23 LEU A 50 76.600 -0.211 -0.092 1.00 0.00 H new ATOM 881 N CYS A 51 74.081 1.689 -3.705 1.00 0.00 N ATOM 882 CA CYS A 51 72.880 1.495 -4.468 1.00 0.00 C ATOM 883 C CYS A 51 72.037 0.454 -3.771 1.00 0.00 C ATOM 884 O CYS A 51 72.572 -0.450 -3.127 1.00 0.00 O ATOM 885 CB CYS A 51 73.214 1.077 -5.905 1.00 0.00 C ATOM 886 SG CYS A 51 74.203 -0.437 -6.034 1.00 0.00 S ATOM 0 H CYS A 51 74.576 0.825 -3.486 1.00 0.00 H new ATOM 0 HA CYS A 51 72.320 2.428 -4.531 1.00 0.00 H new ATOM 0 HB2 CYS A 51 72.284 0.937 -6.455 1.00 0.00 H new ATOM 0 HB3 CYS A 51 73.752 1.891 -6.391 1.00 0.00 H new ATOM 0 HG CYS A 51 74.428 -0.703 -7.286 1.00 0.00 H new ATOM 892 N ILE A 52 70.749 0.594 -3.869 1.00 0.00 N ATOM 893 CA ILE A 52 69.836 -0.283 -3.207 1.00 0.00 C ATOM 894 C ILE A 52 69.624 -1.552 -3.929 1.00 0.00 C ATOM 895 O ILE A 52 69.572 -1.616 -5.168 1.00 0.00 O ATOM 896 CB ILE A 52 68.529 0.426 -2.820 1.00 0.00 C ATOM 897 CG1 ILE A 52 68.865 1.252 -1.633 1.00 0.00 C ATOM 898 CG2 ILE A 52 67.352 -0.527 -2.530 1.00 0.00 C ATOM 899 CD1 ILE A 52 67.729 1.789 -0.931 1.00 0.00 C ATOM 0 H ILE A 52 70.300 1.328 -4.417 1.00 0.00 H new ATOM 0 HA ILE A 52 70.311 -0.571 -2.269 1.00 0.00 H new ATOM 0 HB ILE A 52 68.171 1.023 -3.659 1.00 0.00 H new ATOM 0 HG12 ILE A 52 69.450 0.647 -0.940 1.00 0.00 H new ATOM 0 HG13 ILE A 52 69.502 2.078 -1.951 1.00 0.00 H new ATOM 0 HG21 ILE A 52 66.469 0.055 -2.265 1.00 0.00 H new ATOM 0 HG22 ILE A 52 67.140 -1.124 -3.417 1.00 0.00 H new ATOM 0 HG23 ILE A 52 67.613 -1.187 -1.703 1.00 0.00 H new ATOM 0 HD11 ILE A 52 68.072 2.377 -0.080 1.00 0.00 H new ATOM 0 HD12 ILE A 52 67.153 2.425 -1.603 1.00 0.00 H new ATOM 0 HD13 ILE A 52 67.100 0.972 -0.577 1.00 0.00 H new ATOM 911 N VAL A 53 69.513 -2.538 -3.141 1.00 0.00 N ATOM 912 CA VAL A 53 69.442 -3.868 -3.532 1.00 0.00 C ATOM 913 C VAL A 53 68.097 -4.448 -3.180 1.00 0.00 C ATOM 914 O VAL A 53 67.669 -4.495 -2.025 1.00 0.00 O ATOM 915 CB VAL A 53 70.580 -4.644 -2.872 1.00 0.00 C ATOM 916 CG1 VAL A 53 71.870 -4.405 -3.647 1.00 0.00 C ATOM 917 CG2 VAL A 53 70.755 -4.131 -1.444 1.00 0.00 C ATOM 0 H VAL A 53 69.466 -2.421 -2.129 1.00 0.00 H new ATOM 0 HA VAL A 53 69.552 -3.942 -4.614 1.00 0.00 H new ATOM 0 HB VAL A 53 70.350 -5.709 -2.866 1.00 0.00 H new ATOM 0 HG11 VAL A 53 72.684 -4.958 -3.178 1.00 0.00 H new ATOM 0 HG12 VAL A 53 71.745 -4.745 -4.675 1.00 0.00 H new ATOM 0 HG13 VAL A 53 72.105 -3.341 -3.643 1.00 0.00 H new ATOM 0 HG21 VAL A 53 71.565 -4.676 -0.958 1.00 0.00 H new ATOM 0 HG22 VAL A 53 70.995 -3.068 -1.466 1.00 0.00 H new ATOM 0 HG23 VAL A 53 69.830 -4.283 -0.887 1.00 0.00 H new ATOM 927 N TYR A 54 67.416 -4.795 -4.179 1.00 0.00 N ATOM 928 CA TYR A 54 66.157 -5.387 -4.079 1.00 0.00 C ATOM 929 C TYR A 54 66.309 -6.854 -4.126 1.00 0.00 C ATOM 930 O TYR A 54 66.857 -7.410 -5.087 1.00 0.00 O ATOM 931 CB TYR A 54 65.284 -4.888 -5.215 1.00 0.00 C ATOM 932 CG TYR A 54 65.032 -3.413 -5.108 1.00 0.00 C ATOM 933 CD1 TYR A 54 65.958 -2.460 -5.551 1.00 0.00 C ATOM 934 CD2 TYR A 54 63.895 -2.969 -4.518 1.00 0.00 C ATOM 935 CE1 TYR A 54 65.705 -1.111 -5.381 1.00 0.00 C ATOM 936 CE2 TYR A 54 63.658 -1.666 -4.341 1.00 0.00 C ATOM 937 CZ TYR A 54 64.549 -0.730 -4.765 1.00 0.00 C ATOM 938 OH TYR A 54 64.285 0.601 -4.532 1.00 0.00 O ATOM 0 H TYR A 54 67.733 -4.670 -5.140 1.00 0.00 H new ATOM 0 HA TYR A 54 65.681 -5.120 -3.135 1.00 0.00 H new ATOM 0 HB2 TYR A 54 65.765 -5.108 -6.168 1.00 0.00 H new ATOM 0 HB3 TYR A 54 64.334 -5.422 -5.207 1.00 0.00 H new ATOM 0 HD1 TYR A 54 66.873 -2.780 -6.027 1.00 0.00 H new ATOM 0 HD2 TYR A 54 63.162 -3.687 -4.182 1.00 0.00 H new ATOM 0 HE1 TYR A 54 66.411 -0.372 -5.730 1.00 0.00 H new ATOM 0 HE2 TYR A 54 62.746 -1.352 -3.855 1.00 0.00 H new ATOM 0 HH TYR A 54 64.510 1.124 -5.330 1.00 0.00 H new ATOM 948 N ARG A 55 65.881 -7.485 -3.082 1.00 0.00 N ATOM 949 CA ARG A 55 65.931 -8.940 -3.070 1.00 0.00 C ATOM 950 C ARG A 55 64.598 -9.344 -3.609 1.00 0.00 C ATOM 951 O ARG A 55 63.570 -8.902 -3.043 1.00 0.00 O ATOM 952 CB ARG A 55 66.099 -9.551 -1.661 1.00 0.00 C ATOM 953 CG ARG A 55 67.168 -10.693 -1.557 1.00 0.00 C ATOM 954 CD ARG A 55 66.782 -11.976 -2.288 1.00 0.00 C ATOM 955 NE ARG A 55 65.566 -12.612 -1.753 1.00 0.00 N ATOM 956 CZ ARG A 55 65.335 -13.942 -1.753 1.00 0.00 C ATOM 957 NH1 ARG A 55 66.292 -14.797 -2.117 1.00 0.00 N ATOM 958 NH2 ARG A 55 64.158 -14.408 -1.369 1.00 0.00 N ATOM 0 H ARG A 55 65.501 -7.048 -2.242 1.00 0.00 H new ATOM 0 HA ARG A 55 66.791 -9.290 -3.641 1.00 0.00 H new ATOM 0 HB2 ARG A 55 66.370 -8.756 -0.967 1.00 0.00 H new ATOM 0 HB3 ARG A 55 65.136 -9.944 -1.335 1.00 0.00 H new ATOM 0 HG2 ARG A 55 68.113 -10.329 -1.959 1.00 0.00 H new ATOM 0 HG3 ARG A 55 67.337 -10.924 -0.505 1.00 0.00 H new ATOM 0 HD2 ARG A 55 66.631 -11.752 -3.344 1.00 0.00 H new ATOM 0 HD3 ARG A 55 67.609 -12.683 -2.227 1.00 0.00 H new ATOM 0 HE ARG A 55 64.849 -12.006 -1.355 1.00 0.00 H new ATOM 0 HH11 ARG A 55 67.208 -14.448 -2.399 1.00 0.00 H new ATOM 0 HH12 ARG A 55 66.108 -15.800 -2.114 1.00 0.00 H new ATOM 0 HH21 ARG A 55 63.426 -13.762 -1.073 1.00 0.00 H new ATOM 0 HH22 ARG A 55 63.983 -15.413 -1.369 1.00 0.00 H new ATOM 972 N ASP A 56 64.584 -10.082 -4.704 1.00 0.00 N ATOM 973 CA ASP A 56 63.349 -10.475 -5.416 1.00 0.00 C ATOM 974 C ASP A 56 62.722 -9.249 -6.076 1.00 0.00 C ATOM 975 O ASP A 56 62.844 -9.058 -7.277 1.00 0.00 O ATOM 976 CB ASP A 56 62.332 -11.198 -4.498 1.00 0.00 C ATOM 977 CG ASP A 56 61.059 -11.601 -5.217 1.00 0.00 C ATOM 978 OD1 ASP A 56 60.094 -10.803 -5.249 1.00 0.00 O ATOM 979 OD2 ASP A 56 61.003 -12.733 -5.746 1.00 0.00 O ATOM 0 H ASP A 56 65.434 -10.438 -5.142 1.00 0.00 H new ATOM 0 HA ASP A 56 63.627 -11.196 -6.185 1.00 0.00 H new ATOM 0 HB2 ASP A 56 62.801 -12.087 -4.077 1.00 0.00 H new ATOM 0 HB3 ASP A 56 62.079 -10.545 -3.663 1.00 0.00 H new ATOM 984 N GLY A 57 62.119 -8.400 -5.276 1.00 0.00 N ATOM 985 CA GLY A 57 61.550 -7.181 -5.760 1.00 0.00 C ATOM 986 C GLY A 57 61.101 -6.299 -4.628 1.00 0.00 C ATOM 987 O GLY A 57 60.064 -5.648 -4.706 1.00 0.00 O ATOM 0 H GLY A 57 62.013 -8.543 -4.272 1.00 0.00 H new ATOM 0 HA2 GLY A 57 62.284 -6.651 -6.368 1.00 0.00 H new ATOM 0 HA3 GLY A 57 60.702 -7.405 -6.407 1.00 0.00 H new ATOM 991 N ASN A 58 61.879 -6.274 -3.564 1.00 0.00 N ATOM 992 CA ASN A 58 61.531 -5.497 -2.379 1.00 0.00 C ATOM 993 C ASN A 58 62.759 -4.715 -1.978 1.00 0.00 C ATOM 994 O ASN A 58 63.867 -5.215 -2.167 1.00 0.00 O ATOM 995 CB ASN A 58 61.190 -6.421 -1.229 1.00 0.00 C ATOM 996 CG ASN A 58 60.322 -7.615 -1.574 1.00 0.00 C ATOM 997 OD1 ASN A 58 59.098 -7.562 -1.493 1.00 0.00 O ATOM 998 ND2 ASN A 58 60.968 -8.704 -1.958 1.00 0.00 N ATOM 0 H ASN A 58 62.760 -6.783 -3.491 1.00 0.00 H new ATOM 0 HA ASN A 58 60.679 -4.853 -2.598 1.00 0.00 H new ATOM 0 HB2 ASN A 58 62.120 -6.786 -0.794 1.00 0.00 H new ATOM 0 HB3 ASN A 58 60.684 -5.839 -0.458 1.00 0.00 H new ATOM 0 HD21 ASN A 58 60.447 -9.547 -2.202 1.00 0.00 H new ATOM 0 HD22 ASN A 58 61.987 -8.701 -2.010 1.00 0.00 H new ATOM 1005 N PRO A 59 62.620 -3.475 -1.468 1.00 0.00 N ATOM 1006 CA PRO A 59 63.778 -2.651 -1.121 1.00 0.00 C ATOM 1007 C PRO A 59 64.532 -2.956 0.213 1.00 0.00 C ATOM 1008 O PRO A 59 64.013 -2.951 1.467 1.00 0.00 O ATOM 1009 CB PRO A 59 63.273 -1.206 -1.193 1.00 0.00 C ATOM 1010 CG PRO A 59 61.800 -1.288 -1.559 1.00 0.00 C ATOM 1011 CD PRO A 59 61.362 -2.712 -1.315 1.00 0.00 C ATOM 0 HA PRO A 59 64.573 -2.881 -1.830 1.00 0.00 H new ATOM 0 HB2 PRO A 59 63.409 -0.698 -0.238 1.00 0.00 H new ATOM 0 HB3 PRO A 59 63.828 -0.637 -1.939 1.00 0.00 H new ATOM 0 HG2 PRO A 59 61.214 -0.596 -0.955 1.00 0.00 H new ATOM 0 HG3 PRO A 59 61.646 -1.011 -2.602 1.00 0.00 H new ATOM 0 HD2 PRO A 59 60.931 -2.838 -0.322 1.00 0.00 H new ATOM 0 HD3 PRO A 59 60.606 -3.031 -2.033 1.00 0.00 H new ATOM 1019 N TYR A 60 65.766 -3.158 0.022 1.00 0.00 N ATOM 1020 CA TYR A 60 66.534 -3.443 1.076 1.00 0.00 C ATOM 1021 C TYR A 60 67.825 -2.768 0.910 1.00 0.00 C ATOM 1022 O TYR A 60 68.226 -2.361 -0.190 1.00 0.00 O ATOM 1023 CB TYR A 60 66.718 -4.934 1.275 1.00 0.00 C ATOM 1024 CG TYR A 60 65.511 -5.802 1.146 1.00 0.00 C ATOM 1025 CD1 TYR A 60 64.591 -5.848 2.127 1.00 0.00 C ATOM 1026 CD2 TYR A 60 65.334 -6.603 0.058 1.00 0.00 C ATOM 1027 CE1 TYR A 60 63.507 -6.692 2.057 1.00 0.00 C ATOM 1028 CE2 TYR A 60 64.244 -7.439 -0.035 1.00 0.00 C ATOM 1029 CZ TYR A 60 63.343 -7.477 0.981 1.00 0.00 C ATOM 1030 OH TYR A 60 62.290 -8.355 0.936 1.00 0.00 O ATOM 0 H TYR A 60 66.241 -3.123 -0.880 1.00 0.00 H new ATOM 0 HA TYR A 60 66.036 -3.081 1.976 1.00 0.00 H new ATOM 0 HB2 TYR A 60 67.459 -5.280 0.555 1.00 0.00 H new ATOM 0 HB3 TYR A 60 67.140 -5.091 2.268 1.00 0.00 H new ATOM 0 HD1 TYR A 60 64.706 -5.208 2.989 1.00 0.00 H new ATOM 0 HD2 TYR A 60 66.059 -6.582 -0.742 1.00 0.00 H new ATOM 0 HE1 TYR A 60 62.791 -6.723 2.865 1.00 0.00 H new ATOM 0 HE2 TYR A 60 64.106 -8.059 -0.908 1.00 0.00 H new ATOM 0 HH TYR A 60 61.461 -7.883 1.161 1.00 0.00 H new ATOM 1040 N ALA A 61 68.415 -2.617 1.964 1.00 0.00 N ATOM 1041 CA ALA A 61 69.635 -2.047 2.094 1.00 0.00 C ATOM 1042 C ALA A 61 70.639 -3.154 2.243 1.00 0.00 C ATOM 1043 O ALA A 61 70.286 -4.345 2.289 1.00 0.00 O ATOM 1044 CB ALA A 61 69.591 -1.253 3.338 1.00 0.00 C ATOM 0 H ALA A 61 68.022 -2.918 2.856 1.00 0.00 H new ATOM 0 HA ALA A 61 69.900 -1.421 1.242 1.00 0.00 H new ATOM 0 HB1 ALA A 61 70.555 -0.768 3.494 1.00 0.00 H new ATOM 0 HB2 ALA A 61 68.812 -0.495 3.258 1.00 0.00 H new ATOM 0 HB3 ALA A 61 69.374 -1.909 4.181 1.00 0.00 H new ATOM 1050 N VAL A 62 71.833 -2.786 2.324 1.00 0.00 N ATOM 1051 CA VAL A 62 72.897 -3.678 2.552 1.00 0.00 C ATOM 1052 C VAL A 62 73.286 -3.465 4.003 1.00 0.00 C ATOM 1053 O VAL A 62 73.695 -2.366 4.365 1.00 0.00 O ATOM 1054 CB VAL A 62 74.054 -3.339 1.564 1.00 0.00 C ATOM 1055 CG1 VAL A 62 75.324 -4.003 1.901 1.00 0.00 C ATOM 1056 CG2 VAL A 62 73.664 -3.636 0.133 1.00 0.00 C ATOM 0 H VAL A 62 72.125 -1.813 2.231 1.00 0.00 H new ATOM 0 HA VAL A 62 72.641 -4.724 2.383 1.00 0.00 H new ATOM 0 HB VAL A 62 74.224 -2.267 1.667 1.00 0.00 H new ATOM 0 HG11 VAL A 62 76.085 -3.723 1.173 1.00 0.00 H new ATOM 0 HG12 VAL A 62 75.643 -3.694 2.896 1.00 0.00 H new ATOM 0 HG13 VAL A 62 75.185 -5.084 1.883 1.00 0.00 H new ATOM 0 HG21 VAL A 62 74.494 -3.388 -0.529 1.00 0.00 H new ATOM 0 HG22 VAL A 62 73.424 -4.695 0.033 1.00 0.00 H new ATOM 0 HG23 VAL A 62 72.793 -3.040 -0.138 1.00 0.00 H new ATOM 1066 N CYS A 63 73.028 -4.471 4.849 1.00 0.00 N ATOM 1067 CA CYS A 63 73.293 -4.352 6.281 1.00 0.00 C ATOM 1068 C CYS A 63 74.778 -4.158 6.600 1.00 0.00 C ATOM 1069 O CYS A 63 75.608 -4.262 5.736 1.00 0.00 O ATOM 1070 CB CYS A 63 72.777 -5.575 7.003 1.00 0.00 C ATOM 1071 SG CYS A 63 73.879 -7.030 6.949 1.00 0.00 S ATOM 0 H CYS A 63 72.638 -5.370 4.565 1.00 0.00 H new ATOM 0 HA CYS A 63 72.771 -3.459 6.624 1.00 0.00 H new ATOM 0 HB2 CYS A 63 72.598 -5.313 8.046 1.00 0.00 H new ATOM 0 HB3 CYS A 63 71.814 -5.852 6.574 1.00 0.00 H new ATOM 0 HG CYS A 63 74.964 -6.729 6.300 1.00 0.00 H new ATOM 1076 N ASP A 64 75.076 -3.966 7.876 1.00 0.00 N ATOM 1077 CA ASP A 64 76.451 -3.743 8.382 1.00 0.00 C ATOM 1078 C ASP A 64 77.403 -4.849 7.958 1.00 0.00 C ATOM 1079 O ASP A 64 78.531 -4.582 7.496 1.00 0.00 O ATOM 1080 CB ASP A 64 76.425 -3.662 9.897 1.00 0.00 C ATOM 1081 CG ASP A 64 77.809 -3.638 10.518 1.00 0.00 C ATOM 1082 OD1 ASP A 64 78.539 -2.638 10.393 1.00 0.00 O ATOM 1083 OD2 ASP A 64 78.188 -4.631 11.159 1.00 0.00 O ATOM 0 H ASP A 64 74.370 -3.958 8.612 1.00 0.00 H new ATOM 0 HA ASP A 64 76.812 -2.808 7.954 1.00 0.00 H new ATOM 0 HB2 ASP A 64 75.884 -2.765 10.197 1.00 0.00 H new ATOM 0 HB3 ASP A 64 75.872 -4.515 10.291 1.00 0.00 H new ATOM 1088 N LYS A 65 76.941 -6.074 8.116 1.00 0.00 N ATOM 1089 CA LYS A 65 77.684 -7.271 7.727 1.00 0.00 C ATOM 1090 C LYS A 65 78.064 -7.170 6.267 1.00 0.00 C ATOM 1091 O LYS A 65 79.222 -7.308 5.888 1.00 0.00 O ATOM 1092 CB LYS A 65 76.784 -8.485 7.864 1.00 0.00 C ATOM 1093 CG LYS A 65 76.299 -8.812 9.249 1.00 0.00 C ATOM 1094 CD LYS A 65 75.175 -9.833 9.164 1.00 0.00 C ATOM 1095 CE LYS A 65 75.602 -11.132 8.487 1.00 0.00 C ATOM 1096 NZ LYS A 65 74.456 -12.035 8.277 1.00 0.00 N ATOM 0 H LYS A 65 76.028 -6.275 8.523 1.00 0.00 H new ATOM 0 HA LYS A 65 78.567 -7.360 8.360 1.00 0.00 H new ATOM 0 HB2 LYS A 65 75.914 -8.337 7.225 1.00 0.00 H new ATOM 0 HB3 LYS A 65 77.320 -9.352 7.478 1.00 0.00 H new ATOM 0 HG2 LYS A 65 77.119 -9.207 9.849 1.00 0.00 H new ATOM 0 HG3 LYS A 65 75.947 -7.908 9.746 1.00 0.00 H new ATOM 0 HD2 LYS A 65 74.815 -10.054 10.169 1.00 0.00 H new ATOM 0 HD3 LYS A 65 74.339 -9.401 8.614 1.00 0.00 H new ATOM 0 HE2 LYS A 65 76.069 -10.907 7.528 1.00 0.00 H new ATOM 0 HE3 LYS A 65 76.353 -11.632 9.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 74.789 -12.928 7.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 73.995 -12.228 9.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 73.774 -11.587 7.632 1.00 0.00 H new