USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 346 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -120:sc= -0.0947 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.798 K(o=-0.8,f=-4.8!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -52:sc= 0.416 USER MOD Single : A 43 ASN : amide:sc= 0.427 K(o=0.43,f=-4.4!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.0668 K(o=-0.067,f=-0.77) USER MOD Single : A 54 THR OG1 : rot 180:sc= -1.31 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 7 7.854 6.041 8.239 1.00 0.00 N ATOM 89 CA PRO A 7 6.445 6.397 8.428 1.00 0.00 C ATOM 90 C PRO A 7 6.271 7.826 8.933 1.00 0.00 C ATOM 91 O PRO A 7 6.834 8.203 9.961 1.00 0.00 O ATOM 92 CB PRO A 7 5.964 5.396 9.481 1.00 0.00 C ATOM 93 CG PRO A 7 7.194 5.014 10.230 1.00 0.00 C ATOM 94 CD PRO A 7 8.317 5.056 9.231 1.00 0.00 C ATOM 0 HA PRO A 7 5.885 6.355 7.494 1.00 0.00 H new ATOM 0 HB2 PRO A 7 5.221 5.843 10.142 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.497 4.527 9.017 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.379 5.703 11.054 1.00 0.00 H new ATOM 0 HG3 PRO A 7 7.094 4.019 10.663 1.00 0.00 H new ATOM 0 HD2 PRO A 7 9.255 5.362 9.694 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.489 4.080 8.778 1.00 0.00 H new ATOM 102 N ILE A 8 5.489 8.614 8.203 1.00 0.00 N ATOM 103 CA ILE A 8 5.241 10.001 8.579 1.00 0.00 C ATOM 104 C ILE A 8 3.903 10.145 9.296 1.00 0.00 C ATOM 105 O ILE A 8 2.881 9.633 8.837 1.00 0.00 O ATOM 106 CB ILE A 8 5.253 10.928 7.349 1.00 0.00 C ATOM 107 CG1 ILE A 8 6.529 10.712 6.533 1.00 0.00 C ATOM 108 CG2 ILE A 8 5.134 12.382 7.781 1.00 0.00 C ATOM 109 CD1 ILE A 8 7.799 10.926 7.328 1.00 0.00 C ATOM 0 H ILE A 8 5.017 8.317 7.349 1.00 0.00 H new ATOM 0 HA ILE A 8 6.046 10.294 9.253 1.00 0.00 H new ATOM 0 HB ILE A 8 4.397 10.685 6.720 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.527 9.698 6.133 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.525 11.391 5.681 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.144 13.025 6.901 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.200 12.525 8.324 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.973 12.639 8.428 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.663 10.756 6.686 1.00 0.00 H new ATOM 0 HD12 ILE A 8 7.824 11.948 7.706 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.826 10.229 8.165 1.00 0.00 H new ATOM 121 N CYS A 9 3.915 10.846 10.425 1.00 0.00 N ATOM 122 CA CYS A 9 2.703 11.059 11.207 1.00 0.00 C ATOM 123 C CYS A 9 2.401 12.548 11.346 1.00 0.00 C ATOM 124 O CYS A 9 3.286 13.390 11.189 1.00 0.00 O ATOM 125 CB CYS A 9 2.846 10.425 12.592 1.00 0.00 C ATOM 126 SG CYS A 9 2.618 8.618 12.609 1.00 0.00 S ATOM 0 H CYS A 9 4.752 11.277 10.819 1.00 0.00 H new ATOM 0 HA CYS A 9 1.874 10.585 10.682 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.834 10.660 12.987 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.118 10.879 13.265 1.00 0.00 H new ATOM 131 N LYS A 10 1.145 12.867 11.641 1.00 0.00 N ATOM 132 CA LYS A 10 0.725 14.253 11.804 1.00 0.00 C ATOM 133 C LYS A 10 0.200 14.501 13.214 1.00 0.00 C ATOM 134 O LYS A 10 -0.565 13.700 13.752 1.00 0.00 O ATOM 135 CB LYS A 10 -0.355 14.604 10.777 1.00 0.00 C ATOM 136 CG LYS A 10 -1.716 14.013 11.101 1.00 0.00 C ATOM 137 CD LYS A 10 -2.471 13.627 9.840 1.00 0.00 C ATOM 138 CE LYS A 10 -3.896 13.196 10.153 1.00 0.00 C ATOM 139 NZ LYS A 10 -4.076 11.725 10.000 1.00 0.00 N ATOM 0 H LYS A 10 0.400 12.183 11.772 1.00 0.00 H new ATOM 0 HA LYS A 10 1.594 14.891 11.642 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.445 15.688 10.713 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.039 14.251 9.795 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.591 13.135 11.734 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.301 14.735 11.670 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.488 14.472 9.152 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.947 12.816 9.335 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.149 13.489 11.172 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.587 13.717 9.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.060 11.471 10.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.859 11.449 9.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.435 11.227 10.650 1.00 0.00 H new ATOM 153 N SER A 11 0.614 15.616 13.807 1.00 0.00 N ATOM 154 CA SER A 11 0.187 15.968 15.157 1.00 0.00 C ATOM 155 C SER A 11 0.162 17.482 15.341 1.00 0.00 C ATOM 156 O SER A 11 0.953 18.205 14.735 1.00 0.00 O ATOM 157 CB SER A 11 1.117 15.331 16.191 1.00 0.00 C ATOM 158 OG SER A 11 2.330 14.907 15.594 1.00 0.00 O ATOM 0 H SER A 11 1.244 16.291 13.374 1.00 0.00 H new ATOM 0 HA SER A 11 -0.823 15.585 15.304 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.330 16.048 16.984 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.620 14.480 16.656 1.00 0.00 H new ATOM 0 HG SER A 11 2.435 13.941 15.718 1.00 0.00 H new ATOM 164 N ARG A 12 -0.751 17.955 16.183 1.00 0.00 N ATOM 165 CA ARG A 12 -0.881 19.383 16.447 1.00 0.00 C ATOM 166 C ARG A 12 0.039 19.810 17.587 1.00 0.00 C ATOM 167 O ARG A 12 0.245 19.064 18.545 1.00 0.00 O ATOM 168 CB ARG A 12 -2.330 19.730 16.789 1.00 0.00 C ATOM 169 CG ARG A 12 -2.896 18.917 17.942 1.00 0.00 C ATOM 170 CD ARG A 12 -4.195 19.514 18.461 1.00 0.00 C ATOM 171 NE ARG A 12 -4.084 19.940 19.853 1.00 0.00 N ATOM 172 CZ ARG A 12 -5.131 20.143 20.645 1.00 0.00 C ATOM 173 NH1 ARG A 12 -6.360 19.958 20.185 1.00 0.00 N ATOM 174 NH2 ARG A 12 -4.948 20.530 21.901 1.00 0.00 N ATOM 0 H ARG A 12 -1.412 17.370 16.694 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.589 19.922 15.546 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.392 20.789 17.038 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.950 19.573 15.906 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.071 17.892 17.614 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.166 18.873 18.750 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.475 20.367 17.842 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.994 18.778 18.370 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.152 20.090 20.238 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.504 19.659 19.221 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.162 20.115 20.795 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.003 20.672 22.258 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.752 20.686 22.509 1.00 0.00 H new ATOM 188 N SER A 13 0.590 21.015 17.476 1.00 0.00 N ATOM 189 CA SER A 13 1.491 21.539 18.495 1.00 0.00 C ATOM 190 C SER A 13 1.086 22.953 18.903 1.00 0.00 C ATOM 191 O SER A 13 1.042 23.862 18.074 1.00 0.00 O ATOM 192 CB SER A 13 2.932 21.538 17.982 1.00 0.00 C ATOM 193 OG SER A 13 3.410 20.216 17.806 1.00 0.00 O ATOM 0 H SER A 13 0.428 21.646 16.691 1.00 0.00 H new ATOM 0 HA SER A 13 1.424 20.893 19.370 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.985 22.076 17.036 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.572 22.069 18.686 1.00 0.00 H new ATOM 0 HG SER A 13 4.332 20.243 17.476 1.00 0.00 H new ATOM 199 N HIS A 14 0.791 23.130 20.187 1.00 0.00 N ATOM 200 CA HIS A 14 0.390 24.432 20.707 1.00 0.00 C ATOM 201 C HIS A 14 1.383 25.513 20.289 1.00 0.00 C ATOM 202 O HIS A 14 2.431 25.218 19.718 1.00 0.00 O ATOM 203 CB HIS A 14 0.280 24.385 22.231 1.00 0.00 C ATOM 204 CG HIS A 14 -0.988 23.758 22.721 1.00 0.00 C ATOM 205 ND1 HIS A 14 -2.239 24.252 22.416 1.00 0.00 N ATOM 206 CD2 HIS A 14 -1.195 22.669 23.498 1.00 0.00 C ATOM 207 CE1 HIS A 14 -3.160 23.495 22.985 1.00 0.00 C ATOM 208 NE2 HIS A 14 -2.553 22.527 23.648 1.00 0.00 N ATOM 0 H HIS A 14 0.822 22.388 20.886 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.586 24.678 20.288 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.128 23.830 22.631 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.349 25.400 22.623 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.434 22.030 23.921 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -4.228 23.642 22.919 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -3.017 21.794 24.184 1.00 0.00 H new ATOM 216 N GLU A 15 1.043 26.766 20.579 1.00 0.00 N ATOM 217 CA GLU A 15 1.905 27.889 20.232 1.00 0.00 C ATOM 218 C GLU A 15 1.821 28.198 18.740 1.00 0.00 C ATOM 219 O GLU A 15 1.472 29.311 18.343 1.00 0.00 O ATOM 220 CB GLU A 15 3.354 27.589 20.621 1.00 0.00 C ATOM 221 CG GLU A 15 4.170 28.832 20.932 1.00 0.00 C ATOM 222 CD GLU A 15 5.604 28.724 20.450 1.00 0.00 C ATOM 223 OE1 GLU A 15 6.374 27.944 21.047 1.00 0.00 O ATOM 224 OE2 GLU A 15 5.955 29.420 19.474 1.00 0.00 O ATOM 0 H GLU A 15 0.178 27.028 21.052 1.00 0.00 H new ATOM 0 HA GLU A 15 1.561 28.762 20.787 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.359 26.934 21.492 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.834 27.043 19.809 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.698 29.698 20.467 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.164 29.006 22.008 1.00 0.00 H new ATOM 231 N TYR A 16 2.144 27.207 17.917 1.00 0.00 N ATOM 232 CA TYR A 16 2.109 27.372 16.469 1.00 0.00 C ATOM 233 C TYR A 16 1.225 26.311 15.821 1.00 0.00 C ATOM 234 O TYR A 16 1.686 25.218 15.492 1.00 0.00 O ATOM 235 CB TYR A 16 3.523 27.296 15.891 1.00 0.00 C ATOM 236 CG TYR A 16 3.940 28.542 15.143 1.00 0.00 C ATOM 237 CD1 TYR A 16 3.678 28.681 13.786 1.00 0.00 C ATOM 238 CD2 TYR A 16 4.594 29.581 15.794 1.00 0.00 C ATOM 239 CE1 TYR A 16 4.057 29.818 13.098 1.00 0.00 C ATOM 240 CE2 TYR A 16 4.976 30.722 15.114 1.00 0.00 C ATOM 241 CZ TYR A 16 4.705 30.835 13.767 1.00 0.00 C ATOM 242 OH TYR A 16 5.084 31.969 13.085 1.00 0.00 O ATOM 0 H TYR A 16 2.433 26.280 18.228 1.00 0.00 H new ATOM 0 HA TYR A 16 1.687 28.353 16.251 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.229 27.116 16.702 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.586 26.441 15.218 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.169 27.887 13.260 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.807 29.495 16.849 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.847 29.910 12.043 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.484 31.520 15.635 1.00 0.00 H new ATOM 0 HH TYR A 16 5.528 32.588 13.701 1.00 0.00 H new ATOM 252 N LYS A 17 -0.049 26.643 15.639 1.00 0.00 N ATOM 253 CA LYS A 17 -1.000 25.721 15.028 1.00 0.00 C ATOM 254 C LYS A 17 -2.306 26.433 14.688 1.00 0.00 C ATOM 255 O LYS A 17 -3.389 25.871 14.843 1.00 0.00 O ATOM 256 CB LYS A 17 -1.278 24.545 15.968 1.00 0.00 C ATOM 257 CG LYS A 17 -1.443 24.954 17.421 1.00 0.00 C ATOM 258 CD LYS A 17 -2.730 25.731 17.639 1.00 0.00 C ATOM 259 CE LYS A 17 -2.970 26.009 19.115 1.00 0.00 C ATOM 260 NZ LYS A 17 -4.178 26.854 19.331 1.00 0.00 N ATOM 0 H LYS A 17 -0.447 27.544 15.906 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.560 25.344 14.104 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.182 24.033 15.638 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.460 23.828 15.892 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.442 24.065 18.052 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.593 25.563 17.727 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.684 26.673 17.093 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.570 25.167 17.233 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.087 25.065 19.648 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.098 26.508 19.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.307 27.021 20.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.056 27.765 18.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.015 26.367 18.951 1.00 0.00 H new ATOM 315 N ILE A 21 -0.239 30.489 7.239 1.00 0.00 N ATOM 316 CA ILE A 21 -0.635 30.608 5.841 1.00 0.00 C ATOM 317 C ILE A 21 0.449 30.069 4.914 1.00 0.00 C ATOM 318 O ILE A 21 0.347 30.183 3.693 1.00 0.00 O ATOM 319 CB ILE A 21 -0.935 32.071 5.465 1.00 0.00 C ATOM 320 CG1 ILE A 21 -1.753 32.747 6.567 1.00 0.00 C ATOM 321 CG2 ILE A 21 -1.674 32.135 4.136 1.00 0.00 C ATOM 322 CD1 ILE A 21 -3.050 32.036 6.880 1.00 0.00 C ATOM 0 HA ILE A 21 -1.542 30.015 5.718 1.00 0.00 H new ATOM 0 HB ILE A 21 0.010 32.604 5.361 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.150 32.802 7.474 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.973 33.772 6.268 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.879 33.175 3.883 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.059 31.687 3.356 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.614 31.589 4.216 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.577 32.571 7.670 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.672 32.004 5.986 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.837 31.019 7.210 1.00 0.00 H new ATOM 334 N GLN A 22 1.484 29.479 5.503 1.00 0.00 N ATOM 335 CA GLN A 22 2.586 28.920 4.729 1.00 0.00 C ATOM 336 C GLN A 22 3.157 27.681 5.411 1.00 0.00 C ATOM 337 O GLN A 22 3.565 27.731 6.571 1.00 0.00 O ATOM 338 CB GLN A 22 3.687 29.966 4.542 1.00 0.00 C ATOM 339 CG GLN A 22 3.449 30.894 3.362 1.00 0.00 C ATOM 340 CD GLN A 22 3.548 32.358 3.742 1.00 0.00 C ATOM 341 OE1 GLN A 22 4.603 32.831 4.166 1.00 0.00 O ATOM 342 NE2 GLN A 22 2.447 33.085 3.591 1.00 0.00 N ATOM 0 H GLN A 22 1.583 29.376 6.513 1.00 0.00 H new ATOM 0 HA GLN A 22 2.200 28.629 3.752 1.00 0.00 H new ATOM 0 HB2 GLN A 22 3.769 30.561 5.451 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.641 29.457 4.407 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.176 30.675 2.580 1.00 0.00 H new ATOM 0 HG3 GLN A 22 2.462 30.697 2.943 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.594 32.652 3.236 1.00 0.00 H new ATOM 0 HE22 GLN A 22 2.454 34.077 3.830 1.00 0.00 H new ATOM 351 N ASP A 23 3.181 26.570 4.683 1.00 0.00 N ATOM 352 CA ASP A 23 3.702 25.317 5.217 1.00 0.00 C ATOM 353 C ASP A 23 5.156 25.475 5.653 1.00 0.00 C ATOM 354 O ASP A 23 5.578 24.905 6.659 1.00 0.00 O ATOM 355 CB ASP A 23 3.588 24.206 4.172 1.00 0.00 C ATOM 356 CG ASP A 23 4.690 24.272 3.133 1.00 0.00 C ATOM 357 OD1 ASP A 23 4.545 25.045 2.163 1.00 0.00 O ATOM 358 OD2 ASP A 23 5.698 23.552 3.291 1.00 0.00 O ATOM 0 H ASP A 23 2.846 26.512 3.721 1.00 0.00 H new ATOM 0 HA ASP A 23 3.107 25.047 6.089 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.621 23.237 4.671 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.620 24.276 3.676 1.00 0.00 H new ATOM 363 N MET A 24 5.917 26.251 4.888 1.00 0.00 N ATOM 364 CA MET A 24 7.323 26.483 5.195 1.00 0.00 C ATOM 365 C MET A 24 7.488 27.013 6.616 1.00 0.00 C ATOM 366 O MET A 24 8.314 26.516 7.382 1.00 0.00 O ATOM 367 CB MET A 24 7.929 27.471 4.197 1.00 0.00 C ATOM 368 CG MET A 24 8.891 26.826 3.212 1.00 0.00 C ATOM 369 SD MET A 24 9.048 27.763 1.679 1.00 0.00 S ATOM 370 CE MET A 24 9.626 26.489 0.561 1.00 0.00 C ATOM 0 H MET A 24 5.583 26.730 4.051 1.00 0.00 H new ATOM 0 HA MET A 24 7.848 25.531 5.117 1.00 0.00 H new ATOM 0 HB2 MET A 24 7.125 27.955 3.643 1.00 0.00 H new ATOM 0 HB3 MET A 24 8.454 28.253 4.746 1.00 0.00 H new ATOM 0 HG2 MET A 24 9.872 26.731 3.677 1.00 0.00 H new ATOM 0 HG3 MET A 24 8.548 25.817 2.983 1.00 0.00 H new ATOM 0 HE1 MET A 24 9.771 26.915 -0.432 1.00 0.00 H new ATOM 0 HE2 MET A 24 10.572 26.087 0.925 1.00 0.00 H new ATOM 0 HE3 MET A 24 8.888 25.689 0.509 1.00 0.00 H new ATOM 380 N ASP A 25 6.698 28.024 6.961 1.00 0.00 N ATOM 381 CA ASP A 25 6.757 28.621 8.291 1.00 0.00 C ATOM 382 C ASP A 25 6.325 27.618 9.356 1.00 0.00 C ATOM 383 O ASP A 25 7.021 27.415 10.351 1.00 0.00 O ATOM 384 CB ASP A 25 5.870 29.865 8.354 1.00 0.00 C ATOM 385 CG ASP A 25 6.572 31.104 7.833 1.00 0.00 C ATOM 386 OD1 ASP A 25 7.618 30.957 7.167 1.00 0.00 O ATOM 387 OD2 ASP A 25 6.075 32.220 8.092 1.00 0.00 O ATOM 0 H ASP A 25 6.010 28.447 6.339 1.00 0.00 H new ATOM 0 HA ASP A 25 7.789 28.910 8.488 1.00 0.00 H new ATOM 0 HB2 ASP A 25 4.965 29.692 7.772 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.559 30.034 9.385 1.00 0.00 H new ATOM 392 N CYS A 26 5.171 26.994 9.141 1.00 0.00 N ATOM 393 CA CYS A 26 4.644 26.014 10.082 1.00 0.00 C ATOM 394 C CYS A 26 5.657 24.899 10.330 1.00 0.00 C ATOM 395 O CYS A 26 5.818 24.434 11.458 1.00 0.00 O ATOM 396 CB CYS A 26 3.336 25.421 9.555 1.00 0.00 C ATOM 397 SG CYS A 26 2.079 26.665 9.119 1.00 0.00 S ATOM 0 H CYS A 26 4.583 27.150 8.322 1.00 0.00 H new ATOM 0 HA CYS A 26 4.450 26.522 11.027 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.553 24.815 8.675 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.923 24.751 10.309 1.00 0.00 H new ATOM 402 N ASN A 27 6.336 24.477 9.269 1.00 0.00 N ATOM 403 CA ASN A 27 7.332 23.417 9.371 1.00 0.00 C ATOM 404 C ASN A 27 8.398 23.770 10.405 1.00 0.00 C ATOM 405 O ASN A 27 8.702 22.975 11.293 1.00 0.00 O ATOM 406 CB ASN A 27 7.988 23.172 8.010 1.00 0.00 C ATOM 407 CG ASN A 27 8.768 21.873 7.970 1.00 0.00 C ATOM 408 OD1 ASN A 27 8.216 20.812 7.676 1.00 0.00 O ATOM 409 ND2 ASN A 27 10.060 21.949 8.268 1.00 0.00 N ATOM 0 H ASN A 27 6.215 24.853 8.329 1.00 0.00 H new ATOM 0 HA ASN A 27 6.826 22.507 9.692 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.220 23.155 7.237 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.656 24.001 7.777 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.636 21.107 8.259 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.476 22.849 8.506 1.00 0.00 H new ATOM 416 N ALA A 28 8.960 24.968 10.281 1.00 0.00 N ATOM 417 CA ALA A 28 9.989 25.427 11.206 1.00 0.00 C ATOM 418 C ALA A 28 9.436 25.560 12.621 1.00 0.00 C ATOM 419 O ALA A 28 10.146 25.329 13.599 1.00 0.00 O ATOM 420 CB ALA A 28 10.567 26.754 10.736 1.00 0.00 C ATOM 0 H ALA A 28 8.720 25.638 9.550 1.00 0.00 H new ATOM 0 HA ALA A 28 10.785 24.682 11.224 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.334 27.085 11.436 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.008 26.629 9.747 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.774 27.500 10.688 1.00 0.00 H new ATOM 426 N ALA A 29 8.165 25.934 12.722 1.00 0.00 N ATOM 427 CA ALA A 29 7.517 26.096 14.017 1.00 0.00 C ATOM 428 C ALA A 29 7.532 24.791 14.805 1.00 0.00 C ATOM 429 O ALA A 29 7.798 24.782 16.008 1.00 0.00 O ATOM 430 CB ALA A 29 6.089 26.589 13.835 1.00 0.00 C ATOM 0 H ALA A 29 7.564 26.131 11.922 1.00 0.00 H new ATOM 0 HA ALA A 29 8.076 26.839 14.585 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.617 26.705 14.811 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.099 27.549 13.320 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.527 25.866 13.244 1.00 0.00 H new ATOM 436 N CYS A 30 7.243 23.689 14.121 1.00 0.00 N ATOM 437 CA CYS A 30 7.221 22.377 14.757 1.00 0.00 C ATOM 438 C CYS A 30 8.631 21.935 15.140 1.00 0.00 C ATOM 439 O CYS A 30 8.913 21.666 16.308 1.00 0.00 O ATOM 440 CB CYS A 30 6.587 21.344 13.823 1.00 0.00 C ATOM 441 SG CYS A 30 5.088 21.933 12.973 1.00 0.00 S ATOM 0 H CYS A 30 7.021 23.679 13.126 1.00 0.00 H new ATOM 0 HA CYS A 30 6.623 22.451 15.665 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.322 21.046 13.076 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.339 20.453 14.399 1.00 0.00 H new ATOM 446 N VAL A 31 9.512 21.862 14.148 1.00 0.00 N ATOM 447 CA VAL A 31 10.893 21.454 14.380 1.00 0.00 C ATOM 448 C VAL A 31 11.555 22.332 15.436 1.00 0.00 C ATOM 449 O VAL A 31 12.537 21.935 16.064 1.00 0.00 O ATOM 450 CB VAL A 31 11.722 21.515 13.083 1.00 0.00 C ATOM 451 CG1 VAL A 31 11.576 20.223 12.295 1.00 0.00 C ATOM 452 CG2 VAL A 31 11.306 22.712 12.242 1.00 0.00 C ATOM 0 H VAL A 31 9.294 22.080 13.176 1.00 0.00 H new ATOM 0 HA VAL A 31 10.864 20.424 14.735 1.00 0.00 H new ATOM 0 HB VAL A 31 12.773 21.633 13.348 1.00 0.00 H new ATOM 0 HG11 VAL A 31 12.169 20.285 11.382 1.00 0.00 H new ATOM 0 HG12 VAL A 31 11.927 19.387 12.900 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.528 20.070 12.038 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.901 22.740 11.329 1.00 0.00 H new ATOM 0 HG22 VAL A 31 10.250 22.626 11.984 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.468 23.629 12.809 1.00 0.00 H new ATOM 462 N LYS A 32 11.012 23.530 15.627 1.00 0.00 N ATOM 463 CA LYS A 32 11.548 24.466 16.608 1.00 0.00 C ATOM 464 C LYS A 32 10.773 24.384 17.919 1.00 0.00 C ATOM 465 O LYS A 32 11.254 24.822 18.963 1.00 0.00 O ATOM 466 CB LYS A 32 11.496 25.894 16.061 1.00 0.00 C ATOM 467 CG LYS A 32 12.359 26.874 16.838 1.00 0.00 C ATOM 468 CD LYS A 32 13.593 27.278 16.048 1.00 0.00 C ATOM 469 CE LYS A 32 13.476 28.699 15.519 1.00 0.00 C ATOM 470 NZ LYS A 32 14.804 29.271 15.166 1.00 0.00 N ATOM 0 H LYS A 32 10.200 23.875 15.115 1.00 0.00 H new ATOM 0 HA LYS A 32 12.586 24.195 16.803 1.00 0.00 H new ATOM 0 HB2 LYS A 32 11.816 25.887 15.019 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.463 26.242 16.075 1.00 0.00 H new ATOM 0 HG2 LYS A 32 11.775 27.761 17.081 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.662 26.423 17.783 1.00 0.00 H new ATOM 0 HD2 LYS A 32 14.475 27.197 16.683 1.00 0.00 H new ATOM 0 HD3 LYS A 32 13.735 26.589 15.215 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.832 28.707 14.640 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.998 29.328 16.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.681 30.240 14.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 15.411 29.287 16.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 15.250 28.686 14.431 1.00 0.00 H new ATOM 484 N GLU A 33 9.571 23.817 17.856 1.00 0.00 N ATOM 485 CA GLU A 33 8.731 23.677 19.039 1.00 0.00 C ATOM 486 C GLU A 33 9.251 22.567 19.948 1.00 0.00 C ATOM 487 O GLU A 33 9.321 22.729 21.166 1.00 0.00 O ATOM 488 CB GLU A 33 7.285 23.384 18.634 1.00 0.00 C ATOM 489 CG GLU A 33 6.365 24.589 18.745 1.00 0.00 C ATOM 490 CD GLU A 33 4.909 24.198 18.904 1.00 0.00 C ATOM 491 OE1 GLU A 33 4.540 23.708 19.992 1.00 0.00 O ATOM 492 OE2 GLU A 33 4.137 24.383 17.939 1.00 0.00 O ATOM 0 H GLU A 33 9.159 23.448 16.999 1.00 0.00 H new ATOM 0 HA GLU A 33 8.763 24.618 19.589 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.271 23.020 17.607 1.00 0.00 H new ATOM 0 HB3 GLU A 33 6.896 22.582 19.261 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.669 25.197 19.597 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.476 25.209 17.856 1.00 0.00 H new ATOM 499 N SER A 34 9.613 21.439 19.346 1.00 0.00 N ATOM 500 CA SER A 34 10.122 20.299 20.100 1.00 0.00 C ATOM 501 C SER A 34 11.359 19.712 19.427 1.00 0.00 C ATOM 502 O SER A 34 11.916 20.304 18.503 1.00 0.00 O ATOM 503 CB SER A 34 9.041 19.225 20.233 1.00 0.00 C ATOM 504 OG SER A 34 8.898 18.810 21.580 1.00 0.00 O ATOM 0 H SER A 34 9.563 21.290 18.338 1.00 0.00 H new ATOM 0 HA SER A 34 10.402 20.647 21.094 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.091 19.613 19.866 1.00 0.00 H new ATOM 0 HB3 SER A 34 9.297 18.368 19.610 1.00 0.00 H new ATOM 0 HG SER A 34 8.200 18.125 21.639 1.00 0.00 H new ATOM 510 N GLU A 35 11.783 18.543 19.898 1.00 0.00 N ATOM 511 CA GLU A 35 12.954 17.876 19.343 1.00 0.00 C ATOM 512 C GLU A 35 12.582 16.512 18.769 1.00 0.00 C ATOM 513 O GLU A 35 13.438 15.643 18.600 1.00 0.00 O ATOM 514 CB GLU A 35 14.032 17.712 20.417 1.00 0.00 C ATOM 515 CG GLU A 35 13.518 17.095 21.707 1.00 0.00 C ATOM 516 CD GLU A 35 13.717 18.000 22.907 1.00 0.00 C ATOM 517 OE1 GLU A 35 14.757 18.688 22.964 1.00 0.00 O ATOM 518 OE2 GLU A 35 12.833 18.021 23.788 1.00 0.00 O ATOM 0 H GLU A 35 11.333 18.039 20.662 1.00 0.00 H new ATOM 0 HA GLU A 35 13.345 18.496 18.537 1.00 0.00 H new ATOM 0 HB2 GLU A 35 14.835 17.090 20.022 1.00 0.00 H new ATOM 0 HB3 GLU A 35 14.464 18.688 20.638 1.00 0.00 H new ATOM 0 HG2 GLU A 35 12.457 16.869 21.599 1.00 0.00 H new ATOM 0 HG3 GLU A 35 14.030 16.149 21.882 1.00 0.00 H new ATOM 525 N SER A 36 11.300 16.332 18.470 1.00 0.00 N ATOM 526 CA SER A 36 10.812 15.074 17.918 1.00 0.00 C ATOM 527 C SER A 36 10.167 15.293 16.553 1.00 0.00 C ATOM 528 O SER A 36 10.211 14.420 15.686 1.00 0.00 O ATOM 529 CB SER A 36 9.806 14.429 18.873 1.00 0.00 C ATOM 530 OG SER A 36 10.136 13.074 19.123 1.00 0.00 O ATOM 0 H SER A 36 10.580 17.042 18.601 1.00 0.00 H new ATOM 0 HA SER A 36 11.664 14.406 17.794 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.787 14.981 19.813 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.805 14.490 18.447 1.00 0.00 H new ATOM 0 HG SER A 36 9.479 12.685 19.737 1.00 0.00 H new ATOM 536 N TYR A 37 9.567 16.464 16.370 1.00 0.00 N ATOM 537 CA TYR A 37 8.910 16.798 15.112 1.00 0.00 C ATOM 538 C TYR A 37 9.928 17.238 14.066 1.00 0.00 C ATOM 539 O TYR A 37 10.665 18.205 14.265 1.00 0.00 O ATOM 540 CB TYR A 37 7.876 17.904 15.331 1.00 0.00 C ATOM 541 CG TYR A 37 6.866 17.584 16.409 1.00 0.00 C ATOM 542 CD1 TYR A 37 5.700 16.889 16.112 1.00 0.00 C ATOM 543 CD2 TYR A 37 7.077 17.976 17.726 1.00 0.00 C ATOM 544 CE1 TYR A 37 4.773 16.595 17.094 1.00 0.00 C ATOM 545 CE2 TYR A 37 6.157 17.685 18.714 1.00 0.00 C ATOM 546 CZ TYR A 37 5.007 16.995 18.394 1.00 0.00 C ATOM 547 OH TYR A 37 4.087 16.703 19.375 1.00 0.00 O ATOM 0 H TYR A 37 9.522 17.198 17.077 1.00 0.00 H new ATOM 0 HA TYR A 37 8.405 15.904 14.747 1.00 0.00 H new ATOM 0 HB2 TYR A 37 8.394 18.827 15.592 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.349 18.088 14.395 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.515 16.573 15.096 1.00 0.00 H new ATOM 0 HD2 TYR A 37 7.976 18.518 17.981 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.871 16.056 16.846 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.337 17.996 19.732 1.00 0.00 H new ATOM 0 HH TYR A 37 4.403 17.053 20.234 1.00 0.00 H new ATOM 557 N THR A 38 9.965 16.521 12.947 1.00 0.00 N ATOM 558 CA THR A 38 10.892 16.835 11.867 1.00 0.00 C ATOM 559 C THR A 38 10.147 17.283 10.615 1.00 0.00 C ATOM 560 O THR A 38 10.606 17.062 9.495 1.00 0.00 O ATOM 561 CB THR A 38 11.779 15.625 11.518 1.00 0.00 C ATOM 562 OG1 THR A 38 12.875 16.041 10.696 1.00 0.00 O ATOM 563 CG2 THR A 38 10.974 14.555 10.795 1.00 0.00 C ATOM 0 H THR A 38 9.363 15.718 12.765 1.00 0.00 H new ATOM 0 HA THR A 38 11.524 17.649 12.221 1.00 0.00 H new ATOM 0 HB THR A 38 12.162 15.204 12.447 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.535 16.552 9.932 1.00 0.00 H new ATOM 0 HG21 THR A 38 11.621 13.710 10.559 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.158 14.219 11.435 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.565 14.968 9.873 1.00 0.00 H new ATOM 571 N GLY A 39 8.994 17.915 10.812 1.00 0.00 N ATOM 572 CA GLY A 39 8.204 18.384 9.689 1.00 0.00 C ATOM 573 C GLY A 39 6.944 19.105 10.127 1.00 0.00 C ATOM 574 O GLY A 39 6.619 19.136 11.313 1.00 0.00 O ATOM 0 H GLY A 39 8.593 18.110 11.729 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.809 19.054 9.078 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.934 17.536 9.060 1.00 0.00 H new ATOM 578 N GLY A 40 6.233 19.688 9.167 1.00 0.00 N ATOM 579 CA GLY A 40 5.011 20.405 9.480 1.00 0.00 C ATOM 580 C GLY A 40 4.541 21.278 8.333 1.00 0.00 C ATOM 581 O GLY A 40 5.350 21.899 7.644 1.00 0.00 O ATOM 0 H GLY A 40 6.482 19.677 8.178 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.228 19.690 9.733 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.173 21.025 10.362 1.00 0.00 H new ATOM 585 N PHE A 41 3.229 21.325 8.127 1.00 0.00 N ATOM 586 CA PHE A 41 2.652 22.126 7.053 1.00 0.00 C ATOM 587 C PHE A 41 1.486 22.965 7.567 1.00 0.00 C ATOM 588 O PHE A 41 0.996 22.754 8.677 1.00 0.00 O ATOM 589 CB PHE A 41 2.181 21.223 5.911 1.00 0.00 C ATOM 590 CG PHE A 41 1.398 20.029 6.376 1.00 0.00 C ATOM 591 CD1 PHE A 41 2.047 18.880 6.800 1.00 0.00 C ATOM 592 CD2 PHE A 41 0.013 20.054 6.388 1.00 0.00 C ATOM 593 CE1 PHE A 41 1.329 17.780 7.227 1.00 0.00 C ATOM 594 CE2 PHE A 41 -0.711 18.956 6.815 1.00 0.00 C ATOM 595 CZ PHE A 41 -0.052 17.818 7.236 1.00 0.00 C ATOM 0 H PHE A 41 2.545 20.818 8.689 1.00 0.00 H new ATOM 0 HA PHE A 41 3.424 22.799 6.680 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.566 21.807 5.227 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.049 20.881 5.347 1.00 0.00 H new ATOM 0 HD1 PHE A 41 3.126 18.844 6.796 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -0.508 20.942 6.060 1.00 0.00 H new ATOM 0 HE1 PHE A 41 1.847 16.890 7.554 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -1.791 18.988 6.819 1.00 0.00 H new ATOM 0 HZ PHE A 41 -0.615 16.960 7.572 1.00 0.00 H new ATOM 605 N CYS A 42 1.047 23.919 6.753 1.00 0.00 N ATOM 606 CA CYS A 42 -0.060 24.792 7.123 1.00 0.00 C ATOM 607 C CYS A 42 -1.170 24.736 6.078 1.00 0.00 C ATOM 608 O CYS A 42 -0.905 24.704 4.877 1.00 0.00 O ATOM 609 CB CYS A 42 0.431 26.232 7.285 1.00 0.00 C ATOM 610 SG CYS A 42 1.260 26.561 8.874 1.00 0.00 S ATOM 0 H CYS A 42 1.442 24.107 5.832 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.463 24.443 8.074 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.121 26.463 6.473 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.418 26.908 7.184 1.00 0.00 H new ATOM 615 N ASN A 43 -2.415 24.725 6.545 1.00 0.00 N ATOM 616 CA ASN A 43 -3.566 24.673 5.651 1.00 0.00 C ATOM 617 C ASN A 43 -4.676 25.599 6.139 1.00 0.00 C ATOM 618 O ASN A 43 -4.968 25.661 7.332 1.00 0.00 O ATOM 619 CB ASN A 43 -4.091 23.240 5.547 1.00 0.00 C ATOM 620 CG ASN A 43 -4.770 22.968 4.218 1.00 0.00 C ATOM 621 OD1 ASN A 43 -5.933 22.568 4.172 1.00 0.00 O ATOM 622 ND2 ASN A 43 -4.043 23.185 3.128 1.00 0.00 N ATOM 0 H ASN A 43 -2.652 24.751 7.537 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.245 25.008 4.665 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.264 22.542 5.679 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -4.796 23.055 6.357 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -4.445 23.020 2.205 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -3.082 23.517 3.213 1.00 0.00 H new ATOM 629 N GLY A 44 -5.292 26.318 5.205 1.00 0.00 N ATOM 630 CA GLY A 44 -6.363 27.231 5.559 1.00 0.00 C ATOM 631 C GLY A 44 -7.734 26.605 5.402 1.00 0.00 C ATOM 632 O GLY A 44 -8.182 26.347 4.285 1.00 0.00 O ATOM 0 H GLY A 44 -5.068 26.284 4.210 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.232 27.557 6.591 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.299 28.121 4.933 1.00 0.00 H new ATOM 636 N ARG A 45 -8.402 26.357 6.525 1.00 0.00 N ATOM 637 CA ARG A 45 -9.729 25.754 6.507 1.00 0.00 C ATOM 638 C ARG A 45 -10.616 26.360 7.591 1.00 0.00 C ATOM 639 O ARG A 45 -10.141 26.989 8.536 1.00 0.00 O ATOM 640 CB ARG A 45 -9.627 24.241 6.704 1.00 0.00 C ATOM 641 CG ARG A 45 -9.520 23.463 5.402 1.00 0.00 C ATOM 642 CD ARG A 45 -9.529 21.962 5.647 1.00 0.00 C ATOM 643 NE ARG A 45 -8.192 21.383 5.545 1.00 0.00 N ATOM 644 CZ ARG A 45 -7.945 20.083 5.654 1.00 0.00 C ATOM 645 NH1 ARG A 45 -8.938 19.231 5.866 1.00 0.00 N ATOM 646 NH2 ARG A 45 -6.701 19.632 5.549 1.00 0.00 N ATOM 0 H ARG A 45 -8.046 26.565 7.458 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.180 25.958 5.536 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -8.756 24.021 7.321 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -10.502 23.895 7.253 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -10.350 23.731 4.748 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -8.603 23.743 4.884 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -9.938 21.759 6.637 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -10.189 21.481 4.925 1.00 0.00 H new ATOM 0 HE ARG A 45 -7.405 22.011 5.381 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.895 19.573 5.946 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -8.745 18.233 5.949 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -5.934 20.284 5.385 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -6.512 18.633 5.633 1.00 0.00 H new ATOM 660 N PRO A 46 -11.936 26.168 7.452 1.00 0.00 N ATOM 661 CA PRO A 46 -12.917 26.687 8.409 1.00 0.00 C ATOM 662 C PRO A 46 -12.855 25.967 9.752 1.00 0.00 C ATOM 663 O PRO A 46 -12.592 24.767 9.828 1.00 0.00 O ATOM 664 CB PRO A 46 -14.259 26.421 7.722 1.00 0.00 C ATOM 665 CG PRO A 46 -13.996 25.274 6.809 1.00 0.00 C ATOM 666 CD PRO A 46 -12.573 25.428 6.349 1.00 0.00 C ATOM 0 HA PRO A 46 -12.742 27.737 8.641 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -15.035 26.179 8.449 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -14.601 27.296 7.170 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -14.139 24.324 7.325 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.683 25.284 5.963 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -12.097 24.461 6.186 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -12.512 25.976 5.409 1.00 0.00 H new ATOM 674 N PRO A 47 -13.102 26.715 10.837 1.00 0.00 N ATOM 675 CA PRO A 47 -13.415 28.145 10.759 1.00 0.00 C ATOM 676 C PRO A 47 -12.210 28.980 10.337 1.00 0.00 C ATOM 677 O PRO A 47 -12.302 29.805 9.428 1.00 0.00 O ATOM 678 CB PRO A 47 -13.834 28.495 12.189 1.00 0.00 C ATOM 679 CG PRO A 47 -13.151 27.483 13.043 1.00 0.00 C ATOM 680 CD PRO A 47 -13.094 26.222 12.225 1.00 0.00 C ATOM 0 HA PRO A 47 -14.181 28.354 10.013 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -13.529 29.507 12.454 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -14.917 28.447 12.307 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -12.150 27.816 13.318 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -13.699 27.322 13.971 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -12.196 25.643 12.441 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -13.947 25.574 12.426 1.00 0.00 H new ATOM 688 N PHE A 48 -11.081 28.760 11.003 1.00 0.00 N ATOM 689 CA PHE A 48 -9.858 29.493 10.698 1.00 0.00 C ATOM 690 C PHE A 48 -8.735 28.537 10.307 1.00 0.00 C ATOM 691 O PHE A 48 -8.785 27.345 10.610 1.00 0.00 O ATOM 692 CB PHE A 48 -9.431 30.337 11.900 1.00 0.00 C ATOM 693 CG PHE A 48 -9.544 31.816 11.664 1.00 0.00 C ATOM 694 CD1 PHE A 48 -9.038 32.388 10.507 1.00 0.00 C ATOM 695 CD2 PHE A 48 -10.156 32.635 12.599 1.00 0.00 C ATOM 696 CE1 PHE A 48 -9.140 33.748 10.289 1.00 0.00 C ATOM 697 CE2 PHE A 48 -10.261 33.997 12.386 1.00 0.00 C ATOM 698 CZ PHE A 48 -9.753 34.554 11.229 1.00 0.00 C ATOM 0 H PHE A 48 -10.988 28.080 11.757 1.00 0.00 H new ATOM 0 HA PHE A 48 -10.060 30.153 9.854 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -10.044 30.066 12.760 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -8.399 30.096 12.155 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -8.559 31.763 9.768 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -10.556 32.204 13.505 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -8.741 34.181 9.384 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -10.740 34.624 13.123 1.00 0.00 H new ATOM 0 HZ PHE A 48 -9.835 35.617 11.059 1.00 0.00 H new ATOM 708 N LYS A 49 -7.722 29.069 9.632 1.00 0.00 N ATOM 709 CA LYS A 49 -6.584 28.266 9.200 1.00 0.00 C ATOM 710 C LYS A 49 -5.931 27.564 10.386 1.00 0.00 C ATOM 711 O LYS A 49 -6.069 28.000 11.529 1.00 0.00 O ATOM 712 CB LYS A 49 -5.555 29.145 8.485 1.00 0.00 C ATOM 713 CG LYS A 49 -4.651 29.916 9.432 1.00 0.00 C ATOM 714 CD LYS A 49 -5.436 30.924 10.254 1.00 0.00 C ATOM 715 CE LYS A 49 -4.579 32.124 10.629 1.00 0.00 C ATOM 716 NZ LYS A 49 -5.252 33.411 10.299 1.00 0.00 N ATOM 0 H LYS A 49 -7.666 30.054 9.372 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.949 27.508 8.508 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -4.940 28.518 7.839 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -6.078 29.851 7.840 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.142 29.220 10.098 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.880 30.433 8.861 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -6.305 31.259 9.688 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -5.810 30.445 11.159 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -4.358 32.093 11.696 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -3.626 32.068 10.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -4.636 34.204 10.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.441 33.452 9.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.150 33.477 10.820 1.00 0.00 H new ATOM 730 N GLN A 50 -5.220 26.477 10.106 1.00 0.00 N ATOM 731 CA GLN A 50 -4.546 25.715 11.151 1.00 0.00 C ATOM 732 C GLN A 50 -3.236 25.127 10.638 1.00 0.00 C ATOM 733 O GLN A 50 -3.168 24.620 9.518 1.00 0.00 O ATOM 734 CB GLN A 50 -5.455 24.597 11.664 1.00 0.00 C ATOM 735 CG GLN A 50 -4.698 23.438 12.292 1.00 0.00 C ATOM 736 CD GLN A 50 -5.402 22.872 13.510 1.00 0.00 C ATOM 737 OE1 GLN A 50 -6.618 23.001 13.653 1.00 0.00 O ATOM 738 NE2 GLN A 50 -4.640 22.241 14.395 1.00 0.00 N ATOM 0 H GLN A 50 -5.096 26.104 9.165 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.320 26.395 11.972 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.146 25.010 12.399 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -6.057 24.221 10.837 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.570 22.649 11.551 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.700 23.772 12.576 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.636 22.158 14.236 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -5.059 21.840 15.234 1.00 0.00 H new ATOM 747 N CYS A 51 -2.197 25.199 11.463 1.00 0.00 N ATOM 748 CA CYS A 51 -0.888 24.675 11.092 1.00 0.00 C ATOM 749 C CYS A 51 -0.644 23.315 11.739 1.00 0.00 C ATOM 750 O CYS A 51 -0.578 23.200 12.964 1.00 0.00 O ATOM 751 CB CYS A 51 0.212 25.654 11.507 1.00 0.00 C ATOM 752 SG CYS A 51 0.604 26.909 10.246 1.00 0.00 S ATOM 0 H CYS A 51 -2.236 25.615 12.393 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.866 24.552 10.009 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -0.092 26.158 12.424 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.117 25.091 11.738 1.00 0.00 H new ATOM 757 N PHE A 52 -0.510 22.286 10.909 1.00 0.00 N ATOM 758 CA PHE A 52 -0.274 20.933 11.399 1.00 0.00 C ATOM 759 C PHE A 52 1.212 20.589 11.351 1.00 0.00 C ATOM 760 O PHE A 52 1.937 21.040 10.464 1.00 0.00 O ATOM 761 CB PHE A 52 -1.070 19.922 10.572 1.00 0.00 C ATOM 762 CG PHE A 52 -2.082 19.155 11.374 1.00 0.00 C ATOM 763 CD1 PHE A 52 -1.733 18.579 12.586 1.00 0.00 C ATOM 764 CD2 PHE A 52 -3.383 19.010 10.918 1.00 0.00 C ATOM 765 CE1 PHE A 52 -2.662 17.873 13.325 1.00 0.00 C ATOM 766 CE2 PHE A 52 -4.316 18.305 11.654 1.00 0.00 C ATOM 767 CZ PHE A 52 -3.955 17.736 12.860 1.00 0.00 C ATOM 0 H PHE A 52 -0.561 22.363 9.893 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.607 20.886 12.436 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -1.581 20.447 9.765 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.378 19.219 10.108 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.724 18.684 12.956 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.671 19.453 9.976 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -2.377 17.428 14.267 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.326 18.199 11.287 1.00 0.00 H new ATOM 0 HZ PHE A 52 -4.682 17.185 13.438 1.00 0.00 H new ATOM 777 N CYS A 53 1.658 19.787 12.312 1.00 0.00 N ATOM 778 CA CYS A 53 3.057 19.382 12.382 1.00 0.00 C ATOM 779 C CYS A 53 3.213 17.904 12.034 1.00 0.00 C ATOM 780 O CYS A 53 2.288 17.111 12.211 1.00 0.00 O ATOM 781 CB CYS A 53 3.618 19.650 13.780 1.00 0.00 C ATOM 782 SG CYS A 53 3.546 21.398 14.287 1.00 0.00 S ATOM 0 H CYS A 53 1.071 19.405 13.053 1.00 0.00 H new ATOM 0 HA CYS A 53 3.617 19.970 11.655 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.065 19.050 14.503 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.655 19.315 13.814 1.00 0.00 H new ATOM 787 N THR A 54 4.392 17.540 11.538 1.00 0.00 N ATOM 788 CA THR A 54 4.670 16.159 11.164 1.00 0.00 C ATOM 789 C THR A 54 5.915 15.638 11.873 1.00 0.00 C ATOM 790 O THR A 54 6.893 16.365 12.048 1.00 0.00 O ATOM 791 CB THR A 54 4.862 16.017 9.642 1.00 0.00 C ATOM 792 OG1 THR A 54 6.246 16.173 9.306 1.00 0.00 O ATOM 793 CG2 THR A 54 4.034 17.049 8.893 1.00 0.00 C ATOM 0 H THR A 54 5.169 18.183 11.386 1.00 0.00 H new ATOM 0 HA THR A 54 3.807 15.568 11.470 1.00 0.00 H new ATOM 0 HB THR A 54 4.527 15.023 9.347 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.360 16.080 8.337 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.186 16.929 7.820 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.979 16.909 9.128 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.342 18.050 9.193 1.00 0.00 H new ATOM 801 N LYS A 55 5.873 14.374 12.279 1.00 0.00 N ATOM 802 CA LYS A 55 6.999 13.753 12.968 1.00 0.00 C ATOM 803 C LYS A 55 7.131 12.284 12.580 1.00 0.00 C ATOM 804 O LYS A 55 6.178 11.648 12.131 1.00 0.00 O ATOM 805 CB LYS A 55 6.827 13.878 14.484 1.00 0.00 C ATOM 806 CG LYS A 55 5.980 12.774 15.093 1.00 0.00 C ATOM 807 CD LYS A 55 5.640 13.069 16.544 1.00 0.00 C ATOM 808 CE LYS A 55 4.424 12.280 17.003 1.00 0.00 C ATOM 809 NZ LYS A 55 4.733 11.417 18.177 1.00 0.00 N ATOM 0 H LYS A 55 5.071 13.759 12.143 1.00 0.00 H new ATOM 0 HA LYS A 55 7.909 14.273 12.667 1.00 0.00 H new ATOM 0 HB2 LYS A 55 7.810 13.872 14.955 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.371 14.842 14.711 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.061 12.661 14.519 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.515 11.826 15.029 1.00 0.00 H new ATOM 0 HD2 LYS A 55 6.494 12.824 17.176 1.00 0.00 H new ATOM 0 HD3 LYS A 55 5.450 14.135 16.665 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.620 12.969 17.261 1.00 0.00 H new ATOM 0 HE3 LYS A 55 4.062 11.661 16.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.878 10.896 18.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 5.483 10.742 17.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 5.054 12.010 18.969 1.00 0.00 H new ATOM 823 N PRO A 56 8.340 11.730 12.758 1.00 0.00 N ATOM 824 CA PRO A 56 8.624 10.329 12.435 1.00 0.00 C ATOM 825 C PRO A 56 7.932 9.362 13.389 1.00 0.00 C ATOM 826 O PRO A 56 8.297 9.262 14.561 1.00 0.00 O ATOM 827 CB PRO A 56 10.144 10.232 12.584 1.00 0.00 C ATOM 828 CG PRO A 56 10.501 11.317 13.541 1.00 0.00 C ATOM 829 CD PRO A 56 9.522 12.430 13.290 1.00 0.00 C ATOM 0 HA PRO A 56 8.261 10.058 11.444 1.00 0.00 H new ATOM 0 HB2 PRO A 56 10.443 9.255 12.964 1.00 0.00 H new ATOM 0 HB3 PRO A 56 10.645 10.369 11.626 1.00 0.00 H new ATOM 0 HG2 PRO A 56 10.437 10.966 14.571 1.00 0.00 H new ATOM 0 HG3 PRO A 56 11.525 11.655 13.383 1.00 0.00 H new ATOM 0 HD2 PRO A 56 9.289 12.974 14.205 1.00 0.00 H new ATOM 0 HD3 PRO A 56 9.913 13.157 12.578 1.00 0.00 H new ATOM 837 N CYS A 57 6.932 8.651 12.881 1.00 0.00 N ATOM 838 CA CYS A 57 6.188 7.691 13.687 1.00 0.00 C ATOM 839 C CYS A 57 7.136 6.740 14.413 1.00 0.00 C ATOM 840 O CYS A 57 8.312 6.634 14.066 1.00 0.00 O ATOM 841 CB CYS A 57 5.223 6.893 12.808 1.00 0.00 C ATOM 842 SG CYS A 57 4.189 7.922 11.716 1.00 0.00 S ATOM 0 H CYS A 57 6.618 8.722 11.913 1.00 0.00 H new ATOM 0 HA CYS A 57 5.616 8.246 14.431 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.797 6.196 12.197 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.574 6.296 13.449 1.00 0.00 H new