USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=11 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 Set 1.1: A 14 HIS : no HD1:sc= -0.131 X(o=-0.73,f=-1) USER MOD Set 1.2: A 17 LYS NZ :NH3+ -119:sc= -0.596 (180deg=-3.55!) USER MOD Single : A 10 LYS NZ :NH3+ -166:sc=-0.00531 (180deg=-0.161) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 101:sc= 1.38 USER MOD Single : A 16 TYR OH : rot 180:sc= -0.726 USER MOD Single : A 22 GLN : amide:sc= -0.403 X(o=-0.4,f=-0.71) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.588 K(o=-0.59,f=-3.4!) USER MOD Single : A 32 LYS NZ :NH3+ -159:sc= -0.0323 (180deg=-0.22) 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 -54:sc= 0.32 USER MOD Single : A 43 ASN : amide:sc= -0.134 X(o=-0.13,f=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -1.26 K(o=-1.3,f=-4.2!) USER MOD Single : A 54 THR OG1 : rot 150:sc= -2.73 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 7 7.956 5.842 8.875 1.00 0.00 N ATOM 89 CA PRO A 7 6.745 6.504 8.378 1.00 0.00 C ATOM 90 C PRO A 7 6.589 7.917 8.928 1.00 0.00 C ATOM 91 O PRO A 7 7.240 8.288 9.905 1.00 0.00 O ATOM 92 CB PRO A 7 5.616 5.604 8.886 1.00 0.00 C ATOM 93 CG PRO A 7 6.181 4.929 10.088 1.00 0.00 C ATOM 94 CD PRO A 7 7.647 4.747 9.809 1.00 0.00 C ATOM 0 HA PRO A 7 6.760 6.622 7.295 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.729 6.186 9.139 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.317 4.879 8.129 1.00 0.00 H new ATOM 0 HG2 PRO A 7 6.026 5.531 10.983 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.695 3.969 10.262 1.00 0.00 H new ATOM 0 HD2 PRO A 7 8.241 4.817 10.720 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.854 3.772 9.368 1.00 0.00 H new ATOM 102 N ILE A 8 5.723 8.701 8.296 1.00 0.00 N ATOM 103 CA ILE A 8 5.480 10.073 8.724 1.00 0.00 C ATOM 104 C ILE A 8 4.083 10.226 9.316 1.00 0.00 C ATOM 105 O ILE A 8 3.097 9.773 8.733 1.00 0.00 O ATOM 106 CB ILE A 8 5.642 11.064 7.556 1.00 0.00 C ATOM 107 CG1 ILE A 8 6.953 10.799 6.812 1.00 0.00 C ATOM 108 CG2 ILE A 8 5.597 12.496 8.067 1.00 0.00 C ATOM 109 CD1 ILE A 8 8.186 11.042 7.654 1.00 0.00 C ATOM 0 H ILE A 8 5.177 8.410 7.485 1.00 0.00 H new ATOM 0 HA ILE A 8 6.222 10.301 9.489 1.00 0.00 H new ATOM 0 HB ILE A 8 4.816 10.921 6.860 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.960 9.767 6.461 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.995 11.436 5.929 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.713 13.185 7.230 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.640 12.678 8.557 1.00 0.00 H new ATOM 0 HG23 ILE A 8 6.406 12.653 8.781 1.00 0.00 H new ATOM 0 HD11 ILE A 8 9.077 10.834 7.062 1.00 0.00 H new ATOM 0 HD12 ILE A 8 8.203 12.081 7.983 1.00 0.00 H new ATOM 0 HD13 ILE A 8 8.167 10.386 8.524 1.00 0.00 H new ATOM 121 N CYS A 9 4.005 10.868 10.476 1.00 0.00 N ATOM 122 CA CYS A 9 2.729 11.083 11.148 1.00 0.00 C ATOM 123 C CYS A 9 2.450 12.573 11.320 1.00 0.00 C ATOM 124 O CYS A 9 3.343 13.406 11.163 1.00 0.00 O ATOM 125 CB CYS A 9 2.724 10.391 12.512 1.00 0.00 C ATOM 126 SG CYS A 9 2.011 8.714 12.492 1.00 0.00 S ATOM 0 H CYS A 9 4.811 11.249 10.971 1.00 0.00 H new ATOM 0 HA CYS A 9 1.943 10.653 10.528 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.747 10.335 12.883 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.163 11.005 13.217 1.00 0.00 H new ATOM 131 N LYS A 10 1.204 12.902 11.645 1.00 0.00 N ATOM 132 CA LYS A 10 0.805 14.291 11.841 1.00 0.00 C ATOM 133 C LYS A 10 0.302 14.517 13.263 1.00 0.00 C ATOM 134 O LYS A 10 -0.404 13.678 13.822 1.00 0.00 O ATOM 135 CB LYS A 10 -0.284 14.676 10.836 1.00 0.00 C ATOM 136 CG LYS A 10 -1.632 14.041 11.127 1.00 0.00 C ATOM 137 CD LYS A 10 -2.279 13.503 9.861 1.00 0.00 C ATOM 138 CE LYS A 10 -3.711 13.057 10.114 1.00 0.00 C ATOM 139 NZ LYS A 10 -3.805 12.120 11.268 1.00 0.00 N ATOM 0 H LYS A 10 0.453 12.225 11.778 1.00 0.00 H new ATOM 0 HA LYS A 10 1.680 14.921 11.680 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.396 15.760 10.832 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.037 14.385 9.836 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.506 13.231 11.845 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.290 14.777 11.589 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.267 14.273 9.090 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.697 12.663 9.482 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.335 13.930 10.304 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.104 12.573 9.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.737 11.658 11.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.060 11.398 11.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.684 12.649 12.155 1.00 0.00 H new ATOM 153 N SER A 11 0.670 15.655 13.842 1.00 0.00 N ATOM 154 CA SER A 11 0.259 15.990 15.200 1.00 0.00 C ATOM 155 C SER A 11 0.155 17.502 15.379 1.00 0.00 C ATOM 156 O SER A 11 0.897 18.264 14.758 1.00 0.00 O ATOM 157 CB SER A 11 1.248 15.412 16.213 1.00 0.00 C ATOM 158 OG SER A 11 0.740 14.228 16.804 1.00 0.00 O ATOM 0 H SER A 11 1.252 16.361 13.392 1.00 0.00 H new ATOM 0 HA SER A 11 -0.724 15.552 15.373 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.196 15.198 15.719 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.452 16.150 16.988 1.00 0.00 H new ATOM 0 HG SER A 11 1.392 13.877 17.446 1.00 0.00 H new ATOM 164 N ARG A 12 -0.771 17.928 16.232 1.00 0.00 N ATOM 165 CA ARG A 12 -0.973 19.348 16.492 1.00 0.00 C ATOM 166 C ARG A 12 -0.206 19.788 17.736 1.00 0.00 C ATOM 167 O ARG A 12 -0.134 19.056 18.723 1.00 0.00 O ATOM 168 CB ARG A 12 -2.463 19.650 16.665 1.00 0.00 C ATOM 169 CG ARG A 12 -3.122 18.847 17.775 1.00 0.00 C ATOM 170 CD ARG A 12 -4.600 19.180 17.902 1.00 0.00 C ATOM 171 NE ARG A 12 -5.448 18.027 17.612 1.00 0.00 N ATOM 172 CZ ARG A 12 -6.775 18.071 17.615 1.00 0.00 C ATOM 173 NH1 ARG A 12 -7.403 19.206 17.890 1.00 0.00 N ATOM 174 NH2 ARG A 12 -7.478 16.980 17.341 1.00 0.00 N ATOM 0 H ARG A 12 -1.393 17.311 16.754 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.593 19.906 15.636 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.588 20.713 16.873 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.978 19.447 15.726 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.004 17.782 17.574 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.620 19.051 18.721 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.806 19.536 18.911 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.848 19.993 17.220 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.996 17.139 17.395 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.867 20.048 18.100 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.423 19.237 17.892 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.999 16.105 17.127 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.497 17.016 17.344 1.00 0.00 H new ATOM 188 N SER A 13 0.365 20.987 17.680 1.00 0.00 N ATOM 189 CA SER A 13 1.130 21.522 18.801 1.00 0.00 C ATOM 190 C SER A 13 0.351 22.623 19.514 1.00 0.00 C ATOM 191 O SER A 13 -0.849 22.794 19.293 1.00 0.00 O ATOM 192 CB SER A 13 2.474 22.066 18.314 1.00 0.00 C ATOM 193 OG SER A 13 3.143 21.118 17.499 1.00 0.00 O ATOM 0 H SER A 13 0.313 21.606 16.871 1.00 0.00 H new ATOM 0 HA SER A 13 1.308 20.711 19.508 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.315 22.986 17.752 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.099 22.320 19.170 1.00 0.00 H new ATOM 0 HG SER A 13 3.027 21.358 16.556 1.00 0.00 H new ATOM 199 N HIS A 14 1.042 23.368 20.371 1.00 0.00 N ATOM 200 CA HIS A 14 0.416 24.454 21.117 1.00 0.00 C ATOM 201 C HIS A 14 1.039 25.796 20.747 1.00 0.00 C ATOM 202 O HIS A 14 0.899 26.777 21.477 1.00 0.00 O ATOM 203 CB HIS A 14 0.552 24.212 22.621 1.00 0.00 C ATOM 204 CG HIS A 14 -0.606 23.472 23.216 1.00 0.00 C ATOM 205 ND1 HIS A 14 -1.920 23.805 22.965 1.00 0.00 N ATOM 206 CD2 HIS A 14 -0.642 22.410 24.054 1.00 0.00 C ATOM 207 CE1 HIS A 14 -2.714 22.980 23.624 1.00 0.00 C ATOM 208 NE2 HIS A 14 -1.963 22.124 24.293 1.00 0.00 N ATOM 0 H HIS A 14 2.035 23.240 20.566 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.642 24.480 20.855 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.467 23.650 22.809 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.658 25.172 23.127 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.210 21.885 24.459 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -3.794 23.002 23.617 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -2.308 21.373 24.890 1.00 0.00 H new ATOM 216 N GLU A 15 1.726 25.832 19.610 1.00 0.00 N ATOM 217 CA GLU A 15 2.371 27.054 19.145 1.00 0.00 C ATOM 218 C GLU A 15 2.434 27.090 17.621 1.00 0.00 C ATOM 219 O GLU A 15 2.798 26.104 16.980 1.00 0.00 O ATOM 220 CB GLU A 15 3.781 27.166 19.728 1.00 0.00 C ATOM 221 CG GLU A 15 4.188 28.590 20.068 1.00 0.00 C ATOM 222 CD GLU A 15 5.046 28.670 21.315 1.00 0.00 C ATOM 223 OE1 GLU A 15 4.478 28.718 22.425 1.00 0.00 O ATOM 224 OE2 GLU A 15 6.288 28.683 21.180 1.00 0.00 O ATOM 0 H GLU A 15 1.850 25.029 18.994 1.00 0.00 H new ATOM 0 HA GLU A 15 1.776 27.901 19.486 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.842 26.555 20.628 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.494 26.754 19.014 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.734 29.018 19.228 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.293 29.196 20.208 1.00 0.00 H new ATOM 231 N TYR A 16 2.076 28.234 17.047 1.00 0.00 N ATOM 232 CA TYR A 16 2.088 28.398 15.598 1.00 0.00 C ATOM 233 C TYR A 16 1.155 27.395 14.928 1.00 0.00 C ATOM 234 O TYR A 16 1.514 26.762 13.935 1.00 0.00 O ATOM 235 CB TYR A 16 3.509 28.231 15.057 1.00 0.00 C ATOM 236 CG TYR A 16 3.810 29.109 13.864 1.00 0.00 C ATOM 237 CD1 TYR A 16 3.570 28.663 12.570 1.00 0.00 C ATOM 238 CD2 TYR A 16 4.334 30.385 14.030 1.00 0.00 C ATOM 239 CE1 TYR A 16 3.844 29.461 11.477 1.00 0.00 C ATOM 240 CE2 TYR A 16 4.610 31.191 12.942 1.00 0.00 C ATOM 241 CZ TYR A 16 4.364 30.725 11.668 1.00 0.00 C ATOM 242 OH TYR A 16 4.637 31.524 10.582 1.00 0.00 O ATOM 0 H TYR A 16 1.774 29.061 17.563 1.00 0.00 H new ATOM 0 HA TYR A 16 1.735 29.403 15.369 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.220 28.456 15.852 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.662 27.188 14.778 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.162 27.675 12.417 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.529 30.753 15.026 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.652 29.098 10.478 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.016 32.181 13.089 1.00 0.00 H new ATOM 0 HH TYR A 16 4.997 32.382 10.889 1.00 0.00 H new ATOM 252 N LYS A 17 -0.046 27.255 15.478 1.00 0.00 N ATOM 253 CA LYS A 17 -1.035 26.331 14.934 1.00 0.00 C ATOM 254 C LYS A 17 -2.440 26.917 15.034 1.00 0.00 C ATOM 255 O LYS A 17 -3.260 26.455 15.826 1.00 0.00 O ATOM 256 CB LYS A 17 -0.974 24.994 15.675 1.00 0.00 C ATOM 257 CG LYS A 17 -0.421 25.104 17.085 1.00 0.00 C ATOM 258 CD LYS A 17 -1.299 25.981 17.962 1.00 0.00 C ATOM 259 CE LYS A 17 -2.520 25.224 18.463 1.00 0.00 C ATOM 260 NZ LYS A 17 -2.737 25.424 19.922 1.00 0.00 N ATOM 0 H LYS A 17 -0.359 27.770 16.301 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.803 26.167 13.882 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.976 24.567 15.719 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.356 24.300 15.105 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.344 24.110 17.525 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.587 25.517 17.050 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.720 26.343 18.812 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.619 26.857 17.398 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.402 25.556 17.916 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.398 24.161 18.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.679 24.508 20.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.007 26.063 20.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.676 25.841 20.079 1.00 0.00 H new ATOM 315 N ILE A 21 0.130 30.566 7.559 1.00 0.00 N ATOM 316 CA ILE A 21 -0.358 30.442 6.191 1.00 0.00 C ATOM 317 C ILE A 21 0.656 29.722 5.309 1.00 0.00 C ATOM 318 O ILE A 21 0.292 28.884 4.485 1.00 0.00 O ATOM 319 CB ILE A 21 -0.669 31.819 5.577 1.00 0.00 C ATOM 320 CG1 ILE A 21 -1.617 32.605 6.486 1.00 0.00 C ATOM 321 CG2 ILE A 21 -1.271 31.657 4.189 1.00 0.00 C ATOM 322 CD1 ILE A 21 -2.989 31.980 6.613 1.00 0.00 C ATOM 0 HA ILE A 21 -1.277 29.858 6.236 1.00 0.00 H new ATOM 0 HB ILE A 21 0.262 32.377 5.485 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.171 32.688 7.477 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.723 33.618 6.098 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.485 32.639 3.768 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.565 31.133 3.545 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.195 31.083 4.258 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.607 32.590 7.272 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.455 31.922 5.629 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.895 30.977 7.030 1.00 0.00 H new ATOM 334 N GLN A 22 1.931 30.054 5.490 1.00 0.00 N ATOM 335 CA GLN A 22 2.998 29.437 4.711 1.00 0.00 C ATOM 336 C GLN A 22 3.387 28.084 5.297 1.00 0.00 C ATOM 337 O GLN A 22 3.735 27.982 6.473 1.00 0.00 O ATOM 338 CB GLN A 22 4.220 30.356 4.664 1.00 0.00 C ATOM 339 CG GLN A 22 4.102 31.473 3.640 1.00 0.00 C ATOM 340 CD GLN A 22 2.966 32.429 3.947 1.00 0.00 C ATOM 341 OE1 GLN A 22 1.850 32.263 3.455 1.00 0.00 O ATOM 342 NE2 GLN A 22 3.246 33.438 4.764 1.00 0.00 N ATOM 0 H GLN A 22 2.249 30.746 6.168 1.00 0.00 H new ATOM 0 HA GLN A 22 2.630 29.281 3.697 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.373 30.793 5.651 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.104 29.760 4.439 1.00 0.00 H new ATOM 0 HG2 GLN A 22 5.039 32.028 3.604 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.950 31.040 2.651 1.00 0.00 H new ATOM 0 HE21 GLN A 22 4.185 33.537 5.149 1.00 0.00 H new ATOM 0 HE22 GLN A 22 2.522 34.114 5.007 1.00 0.00 H new ATOM 351 N ASP A 23 3.326 27.047 4.468 1.00 0.00 N ATOM 352 CA ASP A 23 3.673 25.699 4.904 1.00 0.00 C ATOM 353 C ASP A 23 5.105 25.649 5.426 1.00 0.00 C ATOM 354 O ASP A 23 5.389 24.990 6.426 1.00 0.00 O ATOM 355 CB ASP A 23 3.502 24.708 3.751 1.00 0.00 C ATOM 356 CG ASP A 23 4.479 24.962 2.620 1.00 0.00 C ATOM 357 OD1 ASP A 23 4.470 26.082 2.068 1.00 0.00 O ATOM 358 OD2 ASP A 23 5.253 24.041 2.287 1.00 0.00 O ATOM 0 H ASP A 23 3.040 27.114 3.491 1.00 0.00 H new ATOM 0 HA ASP A 23 3.000 25.421 5.715 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.639 23.693 4.125 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.483 24.772 3.369 1.00 0.00 H new ATOM 363 N MET A 24 6.005 26.348 4.741 1.00 0.00 N ATOM 364 CA MET A 24 7.408 26.382 5.137 1.00 0.00 C ATOM 365 C MET A 24 7.557 26.892 6.567 1.00 0.00 C ATOM 366 O MET A 24 8.262 26.292 7.379 1.00 0.00 O ATOM 367 CB MET A 24 8.208 27.269 4.181 1.00 0.00 C ATOM 368 CG MET A 24 9.585 26.719 3.850 1.00 0.00 C ATOM 369 SD MET A 24 10.051 26.999 2.131 1.00 0.00 S ATOM 370 CE MET A 24 11.741 26.405 2.136 1.00 0.00 C ATOM 0 H MET A 24 5.788 26.898 3.910 1.00 0.00 H new ATOM 0 HA MET A 24 7.798 25.365 5.090 1.00 0.00 H new ATOM 0 HB2 MET A 24 7.644 27.394 3.257 1.00 0.00 H new ATOM 0 HB3 MET A 24 8.318 28.259 4.623 1.00 0.00 H new ATOM 0 HG2 MET A 24 10.324 27.184 4.503 1.00 0.00 H new ATOM 0 HG3 MET A 24 9.604 25.649 4.058 1.00 0.00 H new ATOM 0 HE1 MET A 24 12.167 26.513 1.139 1.00 0.00 H new ATOM 0 HE2 MET A 24 12.329 26.986 2.847 1.00 0.00 H new ATOM 0 HE3 MET A 24 11.757 25.354 2.426 1.00 0.00 H new ATOM 380 N ASP A 25 6.891 28.001 6.867 1.00 0.00 N ATOM 381 CA ASP A 25 6.949 28.591 8.200 1.00 0.00 C ATOM 382 C ASP A 25 6.436 27.611 9.251 1.00 0.00 C ATOM 383 O ASP A 25 7.091 27.374 10.266 1.00 0.00 O ATOM 384 CB ASP A 25 6.131 29.882 8.246 1.00 0.00 C ATOM 385 CG ASP A 25 6.920 31.085 7.768 1.00 0.00 C ATOM 386 OD1 ASP A 25 7.914 31.445 8.433 1.00 0.00 O ATOM 387 OD2 ASP A 25 6.544 31.666 6.729 1.00 0.00 O ATOM 0 H ASP A 25 6.305 28.510 6.206 1.00 0.00 H new ATOM 0 HA ASP A 25 7.991 28.822 8.423 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.240 29.767 7.628 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.791 30.057 9.267 1.00 0.00 H new ATOM 392 N CYS A 26 5.260 27.045 9.000 1.00 0.00 N ATOM 393 CA CYS A 26 4.657 26.092 9.924 1.00 0.00 C ATOM 394 C CYS A 26 5.611 24.936 10.212 1.00 0.00 C ATOM 395 O CYS A 26 5.704 24.462 11.344 1.00 0.00 O ATOM 396 CB CYS A 26 3.345 25.555 9.351 1.00 0.00 C ATOM 397 SG CYS A 26 2.152 26.850 8.883 1.00 0.00 S ATOM 0 H CYS A 26 4.706 27.230 8.164 1.00 0.00 H new ATOM 0 HA CYS A 26 4.451 26.611 10.860 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.566 24.946 8.474 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.882 24.898 10.087 1.00 0.00 H new ATOM 402 N ASN A 27 6.316 24.487 9.179 1.00 0.00 N ATOM 403 CA ASN A 27 7.263 23.386 9.320 1.00 0.00 C ATOM 404 C ASN A 27 8.330 23.716 10.360 1.00 0.00 C ATOM 405 O ASN A 27 8.588 22.930 11.270 1.00 0.00 O ATOM 406 CB ASN A 27 7.923 23.078 7.975 1.00 0.00 C ATOM 407 CG ASN A 27 8.652 21.749 7.980 1.00 0.00 C ATOM 408 OD1 ASN A 27 8.061 20.702 7.713 1.00 0.00 O ATOM 409 ND2 ASN A 27 9.944 21.784 8.286 1.00 0.00 N ATOM 0 H ASN A 27 6.250 24.868 8.235 1.00 0.00 H new ATOM 0 HA ASN A 27 6.713 22.507 9.656 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.163 23.069 7.194 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.626 23.874 7.727 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.487 20.921 8.306 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.393 22.674 8.501 1.00 0.00 H new ATOM 416 N ALA A 28 8.946 24.885 10.217 1.00 0.00 N ATOM 417 CA ALA A 28 9.983 25.320 11.144 1.00 0.00 C ATOM 418 C ALA A 28 9.418 25.512 12.548 1.00 0.00 C ATOM 419 O ALA A 28 10.106 25.276 13.541 1.00 0.00 O ATOM 420 CB ALA A 28 10.624 26.609 10.651 1.00 0.00 C ATOM 0 H ALA A 28 8.745 25.548 9.468 1.00 0.00 H new ATOM 0 HA ALA A 28 10.745 24.542 11.190 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.397 26.923 11.353 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.070 26.442 9.671 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.865 27.387 10.576 1.00 0.00 H new ATOM 426 N ALA A 29 8.163 25.941 12.623 1.00 0.00 N ATOM 427 CA ALA A 29 7.506 26.163 13.905 1.00 0.00 C ATOM 428 C ALA A 29 7.463 24.880 14.728 1.00 0.00 C ATOM 429 O ALA A 29 7.719 24.894 15.933 1.00 0.00 O ATOM 430 CB ALA A 29 6.100 26.703 13.691 1.00 0.00 C ATOM 0 H ALA A 29 7.580 26.142 11.810 1.00 0.00 H new ATOM 0 HA ALA A 29 8.085 26.901 14.460 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.621 26.864 14.657 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.152 27.648 13.150 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.518 25.985 13.113 1.00 0.00 H new ATOM 436 N CYS A 30 7.135 23.772 14.072 1.00 0.00 N ATOM 437 CA CYS A 30 7.057 22.480 14.743 1.00 0.00 C ATOM 438 C CYS A 30 8.444 21.993 15.149 1.00 0.00 C ATOM 439 O CYS A 30 8.710 21.751 16.327 1.00 0.00 O ATOM 440 CB CYS A 30 6.388 21.449 13.832 1.00 0.00 C ATOM 441 SG CYS A 30 4.886 22.055 12.999 1.00 0.00 S ATOM 0 H CYS A 30 6.919 23.743 13.076 1.00 0.00 H new ATOM 0 HA CYS A 30 6.457 22.602 15.645 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.105 21.128 13.076 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.133 20.569 14.423 1.00 0.00 H new ATOM 446 N VAL A 31 9.327 21.850 14.166 1.00 0.00 N ATOM 447 CA VAL A 31 10.688 21.393 14.420 1.00 0.00 C ATOM 448 C VAL A 31 11.376 22.267 15.462 1.00 0.00 C ATOM 449 O VAL A 31 12.310 21.832 16.135 1.00 0.00 O ATOM 450 CB VAL A 31 11.530 21.393 13.130 1.00 0.00 C ATOM 451 CG1 VAL A 31 11.343 20.088 12.370 1.00 0.00 C ATOM 452 CG2 VAL A 31 11.167 22.584 12.257 1.00 0.00 C ATOM 0 H VAL A 31 9.124 22.044 13.185 1.00 0.00 H new ATOM 0 HA VAL A 31 10.614 20.373 14.797 1.00 0.00 H new ATOM 0 HB VAL A 31 12.582 21.479 13.403 1.00 0.00 H new ATOM 0 HG11 VAL A 31 11.945 20.106 11.462 1.00 0.00 H new ATOM 0 HG12 VAL A 31 11.657 19.254 12.997 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.292 19.968 12.106 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.771 22.568 11.350 1.00 0.00 H new ATOM 0 HG22 VAL A 31 10.111 22.531 11.990 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.358 23.507 12.804 1.00 0.00 H new ATOM 462 N LYS A 32 10.906 23.504 15.592 1.00 0.00 N ATOM 463 CA LYS A 32 11.474 24.441 16.554 1.00 0.00 C ATOM 464 C LYS A 32 10.687 24.423 17.860 1.00 0.00 C ATOM 465 O LYS A 32 11.183 24.857 18.900 1.00 0.00 O ATOM 466 CB LYS A 32 11.485 25.857 15.973 1.00 0.00 C ATOM 467 CG LYS A 32 12.397 26.814 16.720 1.00 0.00 C ATOM 468 CD LYS A 32 13.723 26.997 16.000 1.00 0.00 C ATOM 469 CE LYS A 32 14.821 26.157 16.632 1.00 0.00 C ATOM 470 NZ LYS A 32 15.195 26.658 17.984 1.00 0.00 N ATOM 0 H LYS A 32 10.133 23.880 15.043 1.00 0.00 H new ATOM 0 HA LYS A 32 12.498 24.132 16.763 1.00 0.00 H new ATOM 0 HB2 LYS A 32 11.798 25.810 14.930 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.470 26.253 15.984 1.00 0.00 H new ATOM 0 HG2 LYS A 32 11.903 27.780 16.827 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.577 26.436 17.726 1.00 0.00 H new ATOM 0 HD2 LYS A 32 13.610 26.721 14.952 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.009 28.049 16.024 1.00 0.00 H new ATOM 0 HE2 LYS A 32 14.488 25.122 16.708 1.00 0.00 H new ATOM 0 HE3 LYS A 32 15.700 26.163 15.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 16.145 26.315 18.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 15.192 27.698 17.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 14.509 26.311 18.685 1.00 0.00 H new ATOM 484 N GLU A 33 9.459 23.917 17.800 1.00 0.00 N ATOM 485 CA GLU A 33 8.605 23.842 18.979 1.00 0.00 C ATOM 486 C GLU A 33 9.065 22.727 19.914 1.00 0.00 C ATOM 487 O GLU A 33 9.132 22.910 21.130 1.00 0.00 O ATOM 488 CB GLU A 33 7.149 23.610 18.568 1.00 0.00 C ATOM 489 CG GLU A 33 6.269 24.839 18.727 1.00 0.00 C ATOM 490 CD GLU A 33 6.287 25.391 20.139 1.00 0.00 C ATOM 491 OE1 GLU A 33 5.487 24.917 20.972 1.00 0.00 O ATOM 492 OE2 GLU A 33 7.102 26.298 20.410 1.00 0.00 O ATOM 0 H GLU A 33 9.034 23.553 16.947 1.00 0.00 H new ATOM 0 HA GLU A 33 8.678 24.791 19.510 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.121 23.285 17.528 1.00 0.00 H new ATOM 0 HB3 GLU A 33 6.736 22.798 19.166 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.602 25.612 18.035 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.245 24.586 18.453 1.00 0.00 H new ATOM 499 N SER A 34 9.380 21.572 19.337 1.00 0.00 N ATOM 500 CA SER A 34 9.829 20.425 20.119 1.00 0.00 C ATOM 501 C SER A 34 11.100 19.827 19.523 1.00 0.00 C ATOM 502 O SER A 34 11.719 20.415 18.638 1.00 0.00 O ATOM 503 CB SER A 34 8.731 19.362 20.180 1.00 0.00 C ATOM 504 OG SER A 34 8.616 18.822 21.485 1.00 0.00 O ATOM 0 H SER A 34 9.333 21.405 18.332 1.00 0.00 H new ATOM 0 HA SER A 34 10.049 20.768 21.130 1.00 0.00 H new ATOM 0 HB2 SER A 34 7.779 19.800 19.879 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.953 18.564 19.471 1.00 0.00 H new ATOM 0 HG SER A 34 7.906 18.146 21.498 1.00 0.00 H new ATOM 510 N GLU A 35 11.481 18.653 20.018 1.00 0.00 N ATOM 511 CA GLU A 35 12.679 17.975 19.535 1.00 0.00 C ATOM 512 C GLU A 35 12.341 16.585 19.006 1.00 0.00 C ATOM 513 O GLU A 35 13.214 15.725 18.887 1.00 0.00 O ATOM 514 CB GLU A 35 13.717 17.868 20.655 1.00 0.00 C ATOM 515 CG GLU A 35 13.155 17.321 21.956 1.00 0.00 C ATOM 516 CD GLU A 35 13.318 18.287 23.114 1.00 0.00 C ATOM 517 OE1 GLU A 35 12.916 19.461 22.968 1.00 0.00 O ATOM 518 OE2 GLU A 35 13.848 17.870 24.165 1.00 0.00 O ATOM 0 H GLU A 35 10.979 18.153 20.751 1.00 0.00 H new ATOM 0 HA GLU A 35 13.095 18.564 18.718 1.00 0.00 H new ATOM 0 HB2 GLU A 35 14.532 17.226 20.323 1.00 0.00 H new ATOM 0 HB3 GLU A 35 14.143 18.854 20.839 1.00 0.00 H new ATOM 0 HG2 GLU A 35 12.097 17.094 21.823 1.00 0.00 H new ATOM 0 HG3 GLU A 35 13.655 16.383 22.197 1.00 0.00 H new ATOM 525 N SER A 36 11.068 16.372 18.689 1.00 0.00 N ATOM 526 CA SER A 36 10.612 15.085 18.177 1.00 0.00 C ATOM 527 C SER A 36 9.997 15.240 16.789 1.00 0.00 C ATOM 528 O SER A 36 10.070 14.332 15.961 1.00 0.00 O ATOM 529 CB SER A 36 9.593 14.463 19.133 1.00 0.00 C ATOM 530 OG SER A 36 9.820 13.072 19.287 1.00 0.00 O ATOM 0 H SER A 36 10.334 17.074 18.778 1.00 0.00 H new ATOM 0 HA SER A 36 11.476 14.425 18.101 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.654 14.954 20.104 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.585 14.630 18.754 1.00 0.00 H new ATOM 0 HG SER A 36 9.157 12.699 19.904 1.00 0.00 H new ATOM 536 N TYR A 37 9.391 16.396 16.544 1.00 0.00 N ATOM 537 CA TYR A 37 8.760 16.671 15.259 1.00 0.00 C ATOM 538 C TYR A 37 9.794 17.112 14.228 1.00 0.00 C ATOM 539 O TYR A 37 10.531 18.076 14.442 1.00 0.00 O ATOM 540 CB TYR A 37 7.685 17.748 15.414 1.00 0.00 C ATOM 541 CG TYR A 37 6.638 17.414 16.453 1.00 0.00 C ATOM 542 CD1 TYR A 37 5.554 16.604 16.140 1.00 0.00 C ATOM 543 CD2 TYR A 37 6.734 17.908 17.748 1.00 0.00 C ATOM 544 CE1 TYR A 37 4.595 16.296 17.085 1.00 0.00 C ATOM 545 CE2 TYR A 37 5.781 17.605 18.701 1.00 0.00 C ATOM 546 CZ TYR A 37 4.713 16.799 18.364 1.00 0.00 C ATOM 547 OH TYR A 37 3.760 16.495 19.310 1.00 0.00 O ATOM 0 H TYR A 37 9.323 17.158 17.219 1.00 0.00 H new ATOM 0 HA TYR A 37 8.293 15.751 14.908 1.00 0.00 H new ATOM 0 HB2 TYR A 37 8.163 18.690 15.682 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.195 17.901 14.453 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.459 16.208 15.140 1.00 0.00 H new ATOM 0 HD2 TYR A 37 7.568 18.540 18.014 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.758 15.665 16.824 1.00 0.00 H new ATOM 0 HE2 TYR A 37 5.871 17.996 19.703 1.00 0.00 H new ATOM 0 HH TYR A 37 3.992 16.927 20.159 1.00 0.00 H new ATOM 557 N THR A 38 9.842 16.401 13.105 1.00 0.00 N ATOM 558 CA THR A 38 10.785 16.718 12.040 1.00 0.00 C ATOM 559 C THR A 38 10.058 17.179 10.782 1.00 0.00 C ATOM 560 O THR A 38 10.529 16.962 9.666 1.00 0.00 O ATOM 561 CB THR A 38 11.668 15.505 11.693 1.00 0.00 C ATOM 562 OG1 THR A 38 12.801 15.928 10.925 1.00 0.00 O ATOM 563 CG2 THR A 38 10.879 14.466 10.911 1.00 0.00 C ATOM 0 H THR A 38 9.239 15.602 12.910 1.00 0.00 H new ATOM 0 HA THR A 38 11.418 17.526 12.408 1.00 0.00 H new ATOM 0 HB THR A 38 12.008 15.053 12.625 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.496 16.437 10.145 1.00 0.00 H new ATOM 0 HG21 THR A 38 11.524 13.619 10.678 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.034 14.125 11.509 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.512 14.909 9.985 1.00 0.00 H new ATOM 571 N GLY A 39 8.907 17.818 10.970 1.00 0.00 N ATOM 572 CA GLY A 39 8.134 18.301 9.840 1.00 0.00 C ATOM 573 C GLY A 39 6.913 19.092 10.269 1.00 0.00 C ATOM 574 O GLY A 39 6.671 19.275 11.461 1.00 0.00 O ATOM 0 H GLY A 39 8.496 18.010 11.884 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.767 18.928 9.212 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.819 17.454 9.231 1.00 0.00 H new ATOM 578 N GLY A 40 6.143 19.564 9.293 1.00 0.00 N ATOM 579 CA GLY A 40 4.952 20.335 9.595 1.00 0.00 C ATOM 580 C GLY A 40 4.493 21.177 8.422 1.00 0.00 C ATOM 581 O GLY A 40 5.302 21.830 7.763 1.00 0.00 O ATOM 0 H GLY A 40 6.323 19.426 8.299 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.150 19.658 9.888 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.150 20.984 10.448 1.00 0.00 H new ATOM 585 N PHE A 41 3.191 21.162 8.158 1.00 0.00 N ATOM 586 CA PHE A 41 2.625 21.929 7.054 1.00 0.00 C ATOM 587 C PHE A 41 1.477 22.810 7.535 1.00 0.00 C ATOM 588 O PHE A 41 0.896 22.570 8.594 1.00 0.00 O ATOM 589 CB PHE A 41 2.134 20.988 5.951 1.00 0.00 C ATOM 590 CG PHE A 41 3.204 20.607 4.968 1.00 0.00 C ATOM 591 CD1 PHE A 41 4.294 19.851 5.369 1.00 0.00 C ATOM 592 CD2 PHE A 41 3.119 21.003 3.643 1.00 0.00 C ATOM 593 CE1 PHE A 41 5.280 19.500 4.466 1.00 0.00 C ATOM 594 CE2 PHE A 41 4.102 20.654 2.736 1.00 0.00 C ATOM 595 CZ PHE A 41 5.183 19.900 3.148 1.00 0.00 C ATOM 0 H PHE A 41 2.507 20.627 8.694 1.00 0.00 H new ATOM 0 HA PHE A 41 3.408 22.572 6.652 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.733 20.083 6.408 1.00 0.00 H new ATOM 0 HB3 PHE A 41 1.313 21.466 5.416 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.374 19.533 6.398 1.00 0.00 H new ATOM 0 HD2 PHE A 41 2.275 21.591 3.315 1.00 0.00 H new ATOM 0 HE1 PHE A 41 6.126 18.913 4.791 1.00 0.00 H new ATOM 0 HE2 PHE A 41 4.025 20.971 1.706 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.951 19.624 2.441 1.00 0.00 H new ATOM 605 N CYS A 42 1.154 23.832 6.750 1.00 0.00 N ATOM 606 CA CYS A 42 0.076 24.751 7.094 1.00 0.00 C ATOM 607 C CYS A 42 -1.110 24.578 6.149 1.00 0.00 C ATOM 608 O CYS A 42 -0.935 24.350 4.953 1.00 0.00 O ATOM 609 CB CYS A 42 0.574 26.197 7.044 1.00 0.00 C ATOM 610 SG CYS A 42 1.395 26.753 8.573 1.00 0.00 S ATOM 0 H CYS A 42 1.624 24.045 5.870 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.253 24.521 8.108 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.270 26.302 6.212 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.271 26.854 6.838 1.00 0.00 H new ATOM 615 N ASN A 43 -2.316 24.687 6.696 1.00 0.00 N ATOM 616 CA ASN A 43 -3.531 24.542 5.902 1.00 0.00 C ATOM 617 C ASN A 43 -4.621 25.487 6.399 1.00 0.00 C ATOM 618 O ASN A 43 -4.805 25.662 7.603 1.00 0.00 O ATOM 619 CB ASN A 43 -4.031 23.096 5.956 1.00 0.00 C ATOM 620 CG ASN A 43 -4.362 22.548 4.581 1.00 0.00 C ATOM 621 OD1 ASN A 43 -3.776 21.561 4.136 1.00 0.00 O ATOM 622 ND2 ASN A 43 -5.305 23.189 3.900 1.00 0.00 N ATOM 0 H ASN A 43 -2.478 24.875 7.685 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.294 24.799 4.870 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.271 22.468 6.421 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -4.917 23.044 6.588 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -5.570 22.867 2.969 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.765 24.003 4.308 1.00 0.00 H new ATOM 629 N GLY A 44 -5.344 26.093 5.462 1.00 0.00 N ATOM 630 CA GLY A 44 -6.407 27.012 5.823 1.00 0.00 C ATOM 631 C GLY A 44 -7.763 26.338 5.875 1.00 0.00 C ATOM 632 O GLY A 44 -8.298 25.924 4.846 1.00 0.00 O ATOM 0 H GLY A 44 -5.212 25.964 4.459 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.187 27.454 6.795 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.438 27.828 5.101 1.00 0.00 H new ATOM 636 N ARG A 45 -8.321 26.225 7.076 1.00 0.00 N ATOM 637 CA ARG A 45 -9.623 25.594 7.257 1.00 0.00 C ATOM 638 C ARG A 45 -10.441 26.328 8.315 1.00 0.00 C ATOM 639 O ARG A 45 -9.905 27.040 9.166 1.00 0.00 O ATOM 640 CB ARG A 45 -9.450 24.127 7.658 1.00 0.00 C ATOM 641 CG ARG A 45 -9.259 23.923 9.152 1.00 0.00 C ATOM 642 CD ARG A 45 -8.706 22.540 9.458 1.00 0.00 C ATOM 643 NE ARG A 45 -9.015 22.116 10.821 1.00 0.00 N ATOM 644 CZ ARG A 45 -8.721 20.913 11.301 1.00 0.00 C ATOM 645 NH1 ARG A 45 -8.115 20.019 10.532 1.00 0.00 N ATOM 646 NH2 ARG A 45 -9.035 20.602 12.552 1.00 0.00 N ATOM 0 H ARG A 45 -7.892 26.562 7.938 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.159 25.645 6.309 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -10.325 23.564 7.332 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -8.590 23.714 7.131 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -8.580 24.682 9.540 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -10.212 24.057 9.664 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -9.120 21.820 8.752 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -7.625 22.542 9.315 1.00 0.00 H new ATOM 0 HE ARG A 45 -9.482 22.780 11.438 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -7.873 20.254 9.569 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -7.890 19.096 10.903 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -9.503 21.287 13.146 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -8.809 19.678 12.920 1.00 0.00 H new ATOM 660 N PRO A 46 -11.769 26.153 8.264 1.00 0.00 N ATOM 661 CA PRO A 46 -12.689 26.791 9.210 1.00 0.00 C ATOM 662 C PRO A 46 -12.569 26.212 10.615 1.00 0.00 C ATOM 663 O PRO A 46 -12.255 25.036 10.803 1.00 0.00 O ATOM 664 CB PRO A 46 -14.070 26.487 8.622 1.00 0.00 C ATOM 665 CG PRO A 46 -13.876 25.246 7.822 1.00 0.00 C ATOM 666 CD PRO A 46 -12.476 25.319 7.277 1.00 0.00 C ATOM 0 HA PRO A 46 -12.484 27.856 9.323 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -14.811 26.340 9.408 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -14.425 27.308 7.999 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -14.008 24.358 8.441 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.606 25.184 7.015 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -12.026 24.330 7.191 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -12.454 25.767 6.283 1.00 0.00 H new ATOM 674 N PRO A 47 -12.826 27.053 11.627 1.00 0.00 N ATOM 675 CA PRO A 47 -13.201 28.455 11.416 1.00 0.00 C ATOM 676 C PRO A 47 -12.042 29.291 10.885 1.00 0.00 C ATOM 677 O PRO A 47 -12.189 30.024 9.906 1.00 0.00 O ATOM 678 CB PRO A 47 -13.606 28.928 12.814 1.00 0.00 C ATOM 679 CG PRO A 47 -12.863 28.035 13.746 1.00 0.00 C ATOM 680 CD PRO A 47 -12.770 26.702 13.056 1.00 0.00 C ATOM 0 HA PRO A 47 -13.990 28.559 10.671 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -13.340 29.973 12.971 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -14.683 28.847 12.963 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -11.871 28.433 13.961 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -13.384 27.946 14.699 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -11.844 26.184 13.306 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -13.591 26.044 13.341 1.00 0.00 H new ATOM 688 N PHE A 48 -10.889 29.177 11.536 1.00 0.00 N ATOM 689 CA PHE A 48 -9.704 29.924 11.129 1.00 0.00 C ATOM 690 C PHE A 48 -8.588 28.978 10.694 1.00 0.00 C ATOM 691 O PHE A 48 -8.587 27.798 11.045 1.00 0.00 O ATOM 692 CB PHE A 48 -9.217 30.813 12.275 1.00 0.00 C ATOM 693 CG PHE A 48 -9.111 32.264 11.904 1.00 0.00 C ATOM 694 CD1 PHE A 48 -8.001 32.740 11.225 1.00 0.00 C ATOM 695 CD2 PHE A 48 -10.120 33.154 12.236 1.00 0.00 C ATOM 696 CE1 PHE A 48 -7.900 34.075 10.881 1.00 0.00 C ATOM 697 CE2 PHE A 48 -10.025 34.490 11.895 1.00 0.00 C ATOM 698 CZ PHE A 48 -8.913 34.951 11.218 1.00 0.00 C ATOM 0 H PHE A 48 -10.750 28.575 12.347 1.00 0.00 H new ATOM 0 HA PHE A 48 -9.975 30.553 10.281 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -9.899 30.711 13.119 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -8.242 30.459 12.609 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -7.205 32.060 10.961 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -10.991 32.799 12.767 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -7.030 34.432 10.350 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -10.820 35.173 12.158 1.00 0.00 H new ATOM 0 HZ PHE A 48 -8.836 35.995 10.953 1.00 0.00 H new ATOM 708 N LYS A 49 -7.640 29.505 9.927 1.00 0.00 N ATOM 709 CA LYS A 49 -6.517 28.711 9.444 1.00 0.00 C ATOM 710 C LYS A 49 -5.800 28.022 10.600 1.00 0.00 C ATOM 711 O LYS A 49 -5.874 28.472 11.743 1.00 0.00 O ATOM 712 CB LYS A 49 -5.534 29.596 8.674 1.00 0.00 C ATOM 713 CG LYS A 49 -5.936 29.838 7.230 1.00 0.00 C ATOM 714 CD LYS A 49 -6.150 31.317 6.951 1.00 0.00 C ATOM 715 CE LYS A 49 -5.993 31.634 5.472 1.00 0.00 C ATOM 716 NZ LYS A 49 -7.244 31.363 4.711 1.00 0.00 N ATOM 0 H LYS A 49 -7.627 30.480 9.626 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.908 27.945 8.774 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.446 30.556 9.184 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -4.548 29.133 8.695 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.163 29.450 6.566 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.851 29.289 7.009 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -7.146 31.611 7.283 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -5.435 31.904 7.528 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.715 32.681 5.353 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -5.179 31.039 5.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -7.096 31.592 3.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -7.496 30.358 4.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -8.015 31.950 5.090 1.00 0.00 H new ATOM 730 N GLN A 50 -5.105 26.932 10.294 1.00 0.00 N ATOM 731 CA GLN A 50 -4.373 26.183 11.309 1.00 0.00 C ATOM 732 C GLN A 50 -3.155 25.492 10.704 1.00 0.00 C ATOM 733 O GLN A 50 -3.184 25.054 9.554 1.00 0.00 O ATOM 734 CB GLN A 50 -5.287 25.147 11.966 1.00 0.00 C ATOM 735 CG GLN A 50 -4.571 24.246 12.959 1.00 0.00 C ATOM 736 CD GLN A 50 -3.975 23.015 12.306 1.00 0.00 C ATOM 737 OE1 GLN A 50 -4.017 22.864 11.084 1.00 0.00 O ATOM 738 NE2 GLN A 50 -3.415 22.125 13.118 1.00 0.00 N ATOM 0 H GLN A 50 -5.033 26.548 9.352 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.029 26.887 12.066 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.099 25.664 12.477 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -5.740 24.530 11.190 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -3.779 24.811 13.451 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.272 23.938 13.735 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.402 22.290 14.124 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.998 21.277 12.735 1.00 0.00 H new ATOM 747 N CYS A 51 -2.085 25.399 11.486 1.00 0.00 N ATOM 748 CA CYS A 51 -0.856 24.763 11.029 1.00 0.00 C ATOM 749 C CYS A 51 -0.643 23.424 11.729 1.00 0.00 C ATOM 750 O CYS A 51 -0.584 23.356 12.957 1.00 0.00 O ATOM 751 CB CYS A 51 0.342 25.680 11.282 1.00 0.00 C ATOM 752 SG CYS A 51 0.628 26.909 9.968 1.00 0.00 S ATOM 0 H CYS A 51 -2.045 25.757 12.440 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.947 24.582 9.958 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.193 26.202 12.227 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.237 25.068 11.394 1.00 0.00 H new ATOM 757 N PHE A 52 -0.527 22.361 10.940 1.00 0.00 N ATOM 758 CA PHE A 52 -0.321 21.024 11.483 1.00 0.00 C ATOM 759 C PHE A 52 1.152 20.631 11.417 1.00 0.00 C ATOM 760 O PHE A 52 1.867 21.013 10.490 1.00 0.00 O ATOM 761 CB PHE A 52 -1.167 20.004 10.719 1.00 0.00 C ATOM 762 CG PHE A 52 -2.105 19.226 11.597 1.00 0.00 C ATOM 763 CD1 PHE A 52 -1.623 18.490 12.668 1.00 0.00 C ATOM 764 CD2 PHE A 52 -3.469 19.231 11.353 1.00 0.00 C ATOM 765 CE1 PHE A 52 -2.484 17.773 13.477 1.00 0.00 C ATOM 766 CE2 PHE A 52 -4.335 18.516 12.159 1.00 0.00 C ATOM 767 CZ PHE A 52 -3.842 17.787 13.223 1.00 0.00 C ATOM 0 H PHE A 52 -0.572 22.400 9.922 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.630 21.032 12.528 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -1.744 20.523 9.954 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.505 19.309 10.202 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.563 18.477 12.873 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.860 19.800 10.523 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -2.096 17.202 14.307 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.396 18.528 11.957 1.00 0.00 H new ATOM 0 HZ PHE A 52 -4.517 17.229 13.855 1.00 0.00 H new ATOM 777 N CYS A 53 1.599 19.865 12.406 1.00 0.00 N ATOM 778 CA CYS A 53 2.986 19.420 12.463 1.00 0.00 C ATOM 779 C CYS A 53 3.098 17.941 12.105 1.00 0.00 C ATOM 780 O CYS A 53 2.102 17.216 12.094 1.00 0.00 O ATOM 781 CB CYS A 53 3.566 19.664 13.858 1.00 0.00 C ATOM 782 SG CYS A 53 3.435 21.390 14.425 1.00 0.00 S ATOM 0 H CYS A 53 1.020 19.539 13.180 1.00 0.00 H new ATOM 0 HA CYS A 53 3.556 19.996 11.734 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.053 19.018 14.571 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.616 19.371 13.860 1.00 0.00 H new ATOM 787 N THR A 54 4.317 17.498 11.814 1.00 0.00 N ATOM 788 CA THR A 54 4.560 16.107 11.455 1.00 0.00 C ATOM 789 C THR A 54 5.829 15.582 12.117 1.00 0.00 C ATOM 790 O THR A 54 6.815 16.306 12.256 1.00 0.00 O ATOM 791 CB THR A 54 4.681 15.933 9.930 1.00 0.00 C ATOM 792 OG1 THR A 54 5.672 16.827 9.411 1.00 0.00 O ATOM 793 CG2 THR A 54 3.347 16.195 9.248 1.00 0.00 C ATOM 0 H THR A 54 5.152 18.084 11.820 1.00 0.00 H new ATOM 0 HA THR A 54 3.704 15.535 11.812 1.00 0.00 H new ATOM 0 HB THR A 54 4.979 14.904 9.727 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.089 16.429 8.618 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.457 16.066 8.171 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.602 15.493 9.623 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.024 17.214 9.460 1.00 0.00 H new ATOM 801 N LYS A 55 5.798 14.317 12.525 1.00 0.00 N ATOM 802 CA LYS A 55 6.947 13.693 13.171 1.00 0.00 C ATOM 803 C LYS A 55 7.266 12.346 12.530 1.00 0.00 C ATOM 804 O LYS A 55 6.431 11.735 11.864 1.00 0.00 O ATOM 805 CB LYS A 55 6.678 13.507 14.666 1.00 0.00 C ATOM 806 CG LYS A 55 5.950 12.215 14.997 1.00 0.00 C ATOM 807 CD LYS A 55 5.337 12.261 16.387 1.00 0.00 C ATOM 808 CE LYS A 55 4.021 11.501 16.440 1.00 0.00 C ATOM 809 NZ LYS A 55 4.220 10.072 16.807 1.00 0.00 N ATOM 0 H LYS A 55 4.989 13.704 12.420 1.00 0.00 H new ATOM 0 HA LYS A 55 7.807 14.350 13.041 1.00 0.00 H new ATOM 0 HB2 LYS A 55 7.627 13.527 15.203 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.089 14.349 15.028 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.168 12.038 14.259 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.645 11.378 14.932 1.00 0.00 H new ATOM 0 HD2 LYS A 55 6.034 11.834 17.108 1.00 0.00 H new ATOM 0 HD3 LYS A 55 5.172 13.298 16.679 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.358 11.973 17.165 1.00 0.00 H new ATOM 0 HE3 LYS A 55 3.527 11.561 15.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.299 9.589 16.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.832 9.614 16.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 4.668 10.013 17.744 1.00 0.00 H new ATOM 823 N PRO A 56 8.504 11.871 12.735 1.00 0.00 N ATOM 824 CA PRO A 56 8.961 10.591 12.186 1.00 0.00 C ATOM 825 C PRO A 56 8.287 9.399 12.857 1.00 0.00 C ATOM 826 O PRO A 56 8.890 8.716 13.685 1.00 0.00 O ATOM 827 CB PRO A 56 10.462 10.593 12.485 1.00 0.00 C ATOM 828 CG PRO A 56 10.613 11.492 13.663 1.00 0.00 C ATOM 829 CD PRO A 56 9.552 12.547 13.518 1.00 0.00 C ATOM 0 HA PRO A 56 8.723 10.494 11.127 1.00 0.00 H new ATOM 0 HB2 PRO A 56 10.823 9.588 12.705 1.00 0.00 H new ATOM 0 HB3 PRO A 56 11.035 10.958 11.633 1.00 0.00 H new ATOM 0 HG2 PRO A 56 10.489 10.939 14.594 1.00 0.00 H new ATOM 0 HG3 PRO A 56 11.607 11.939 13.688 1.00 0.00 H new ATOM 0 HD2 PRO A 56 9.179 12.878 14.487 1.00 0.00 H new ATOM 0 HD3 PRO A 56 9.931 13.430 13.004 1.00 0.00 H new ATOM 837 N CYS A 57 7.032 9.154 12.494 1.00 0.00 N ATOM 838 CA CYS A 57 6.275 8.044 13.060 1.00 0.00 C ATOM 839 C CYS A 57 7.047 6.735 12.927 1.00 0.00 C ATOM 840 O CYS A 57 8.065 6.668 12.238 1.00 0.00 O ATOM 841 CB CYS A 57 4.916 7.920 12.367 1.00 0.00 C ATOM 842 SG CYS A 57 3.527 7.609 13.504 1.00 0.00 S ATOM 0 H CYS A 57 6.518 9.710 11.810 1.00 0.00 H new ATOM 0 HA CYS A 57 6.118 8.247 14.119 1.00 0.00 H new ATOM 0 HB2 CYS A 57 4.718 8.837 11.811 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.964 7.110 11.639 1.00 0.00 H new