USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=10 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 11 SER OG : rot -154:sc= 0.00252 USER MOD Set 1.2: A 37 TYR OH : rot 180:sc= 0.00181 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -105:sc= 1.53 USER MOD Single : A 14 HIS : no HD1:sc= -0.0859 X(o=-0.086,f=-0.26) 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=-0.081) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.452 K(o=-0.45,f=-3.6) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot -132:sc= 1.06 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -56:sc= 0.24 USER MOD Single : A 42 CYS SG : rot 86:sc= -0.38 USER MOD Single : A 43 ASN : amide:sc=-0.000686 X(o=-0.00069,f=-0.35) USER MOD Single : A 49 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.37) USER MOD Single : A 50 GLN : amide:sc= -2.82 K(o=-2.8,f=-4.8!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -2.33 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 7 6.732 4.989 10.008 1.00 0.00 N ATOM 89 CA PRO A 7 5.526 5.714 9.596 1.00 0.00 C ATOM 90 C PRO A 7 5.528 7.162 10.075 1.00 0.00 C ATOM 91 O PRO A 7 6.094 7.479 11.122 1.00 0.00 O ATOM 92 CB PRO A 7 4.395 4.931 10.268 1.00 0.00 C ATOM 93 CG PRO A 7 5.033 4.278 11.445 1.00 0.00 C ATOM 94 CD PRO A 7 6.446 3.970 11.032 1.00 0.00 C ATOM 0 HA PRO A 7 5.437 5.773 8.511 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.583 5.591 10.573 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.967 4.193 9.590 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.015 4.936 12.314 1.00 0.00 H new ATOM 0 HG3 PRO A 7 4.501 3.368 11.723 1.00 0.00 H new ATOM 0 HD2 PRO A 7 7.135 4.041 11.873 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.536 2.961 10.631 1.00 0.00 H new ATOM 102 N ILE A 8 4.893 8.036 9.302 1.00 0.00 N ATOM 103 CA ILE A 8 4.821 9.451 9.648 1.00 0.00 C ATOM 104 C ILE A 8 3.474 9.795 10.274 1.00 0.00 C ATOM 105 O ILE A 8 2.423 9.405 9.765 1.00 0.00 O ATOM 106 CB ILE A 8 5.046 10.344 8.414 1.00 0.00 C ATOM 107 CG1 ILE A 8 6.359 9.975 7.722 1.00 0.00 C ATOM 108 CG2 ILE A 8 5.047 11.812 8.816 1.00 0.00 C ATOM 109 CD1 ILE A 8 7.580 10.183 8.591 1.00 0.00 C ATOM 0 H ILE A 8 4.421 7.790 8.432 1.00 0.00 H new ATOM 0 HA ILE A 8 5.614 9.641 10.372 1.00 0.00 H new ATOM 0 HB ILE A 8 4.229 10.180 7.711 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.316 8.930 7.413 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.462 10.571 6.815 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.207 12.431 7.933 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.088 12.066 9.268 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.846 11.992 9.535 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.474 9.901 8.035 1.00 0.00 H new ATOM 0 HD12 ILE A 8 7.647 11.232 8.879 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.499 9.566 9.486 1.00 0.00 H new ATOM 121 N CYS A 9 3.513 10.532 11.379 1.00 0.00 N ATOM 122 CA CYS A 9 2.296 10.932 12.075 1.00 0.00 C ATOM 123 C CYS A 9 2.166 12.452 12.114 1.00 0.00 C ATOM 124 O CYS A 9 3.118 13.175 11.823 1.00 0.00 O ATOM 125 CB CYS A 9 2.289 10.372 13.499 1.00 0.00 C ATOM 126 SG CYS A 9 1.551 8.713 13.642 1.00 0.00 S ATOM 0 H CYS A 9 4.375 10.864 11.812 1.00 0.00 H new ATOM 0 HA CYS A 9 1.445 10.526 11.528 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.314 10.335 13.868 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.742 11.058 14.145 1.00 0.00 H new ATOM 131 N LYS A 10 0.980 12.929 12.475 1.00 0.00 N ATOM 132 CA LYS A 10 0.724 14.363 12.555 1.00 0.00 C ATOM 133 C LYS A 10 0.205 14.747 13.937 1.00 0.00 C ATOM 134 O LYS A 10 -0.420 13.938 14.622 1.00 0.00 O ATOM 135 CB LYS A 10 -0.287 14.781 11.484 1.00 0.00 C ATOM 136 CG LYS A 10 0.087 14.325 10.084 1.00 0.00 C ATOM 137 CD LYS A 10 -1.137 14.212 9.190 1.00 0.00 C ATOM 138 CE LYS A 10 -0.774 14.395 7.724 1.00 0.00 C ATOM 139 NZ LYS A 10 -1.899 14.983 6.944 1.00 0.00 N ATOM 0 H LYS A 10 0.180 12.344 12.717 1.00 0.00 H new ATOM 0 HA LYS A 10 1.665 14.885 12.382 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.265 14.374 11.741 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.382 15.867 11.490 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.794 15.030 9.647 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.591 13.360 10.137 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.604 13.237 9.332 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.872 14.963 9.481 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.100 15.041 7.644 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.499 13.432 7.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.613 15.092 5.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.726 14.354 6.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.145 15.914 7.337 1.00 0.00 H new ATOM 153 N SER A 11 0.467 15.987 14.338 1.00 0.00 N ATOM 154 CA SER A 11 0.028 16.477 15.640 1.00 0.00 C ATOM 155 C SER A 11 -0.244 17.978 15.591 1.00 0.00 C ATOM 156 O SER A 11 0.423 18.717 14.867 1.00 0.00 O ATOM 157 CB SER A 11 1.082 16.173 16.705 1.00 0.00 C ATOM 158 OG SER A 11 0.531 16.259 18.008 1.00 0.00 O ATOM 0 H SER A 11 0.980 16.670 13.781 1.00 0.00 H new ATOM 0 HA SER A 11 -0.898 15.965 15.900 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.489 15.175 16.544 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.911 16.874 16.611 1.00 0.00 H new ATOM 0 HG SER A 11 1.241 16.466 18.651 1.00 0.00 H new ATOM 164 N ARG A 12 -1.229 18.420 16.367 1.00 0.00 N ATOM 165 CA ARG A 12 -1.591 19.831 16.412 1.00 0.00 C ATOM 166 C ARG A 12 -0.821 20.555 17.513 1.00 0.00 C ATOM 167 O ARG A 12 -1.042 20.313 18.700 1.00 0.00 O ATOM 168 CB ARG A 12 -3.095 19.987 16.639 1.00 0.00 C ATOM 169 CG ARG A 12 -3.945 19.265 15.607 1.00 0.00 C ATOM 170 CD ARG A 12 -5.225 18.719 16.222 1.00 0.00 C ATOM 171 NE ARG A 12 -5.042 17.374 16.761 1.00 0.00 N ATOM 172 CZ ARG A 12 -6.008 16.685 17.359 1.00 0.00 C ATOM 173 NH1 ARG A 12 -7.217 17.211 17.493 1.00 0.00 N ATOM 174 NH2 ARG A 12 -5.764 15.466 17.824 1.00 0.00 N ATOM 0 H ARG A 12 -1.790 17.821 16.973 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.327 20.278 15.454 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.345 19.610 17.631 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.347 21.047 16.628 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.193 19.949 14.796 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.372 18.447 15.170 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.559 19.386 17.017 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.012 18.704 15.468 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.123 16.940 16.674 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.408 18.147 17.137 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.956 16.679 17.953 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.835 15.058 17.722 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.506 14.937 18.283 1.00 0.00 H new ATOM 188 N SER A 13 0.082 21.443 17.111 1.00 0.00 N ATOM 189 CA SER A 13 0.887 22.199 18.064 1.00 0.00 C ATOM 190 C SER A 13 0.007 23.101 18.924 1.00 0.00 C ATOM 191 O SER A 13 -1.217 23.103 18.791 1.00 0.00 O ATOM 192 CB SER A 13 1.932 23.038 17.327 1.00 0.00 C ATOM 193 OG SER A 13 1.574 23.222 15.968 1.00 0.00 O ATOM 0 H SER A 13 0.275 21.657 16.133 1.00 0.00 H new ATOM 0 HA SER A 13 1.396 21.489 18.717 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.033 24.008 17.814 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.904 22.548 17.387 1.00 0.00 H new ATOM 0 HG SER A 13 2.129 22.646 15.403 1.00 0.00 H new ATOM 199 N HIS A 14 0.640 23.868 19.806 1.00 0.00 N ATOM 200 CA HIS A 14 -0.084 24.776 20.688 1.00 0.00 C ATOM 201 C HIS A 14 0.498 26.185 20.613 1.00 0.00 C ATOM 202 O HIS A 14 -0.240 27.168 20.561 1.00 0.00 O ATOM 203 CB HIS A 14 -0.035 24.267 22.129 1.00 0.00 C ATOM 204 CG HIS A 14 -1.312 24.482 22.883 1.00 0.00 C ATOM 205 ND1 HIS A 14 -2.254 25.420 22.517 1.00 0.00 N ATOM 206 CD2 HIS A 14 -1.801 23.871 23.987 1.00 0.00 C ATOM 207 CE1 HIS A 14 -3.266 25.378 23.364 1.00 0.00 C ATOM 208 NE2 HIS A 14 -3.016 24.446 24.266 1.00 0.00 N ATOM 0 H HIS A 14 1.653 23.879 19.929 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.122 24.813 20.359 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.199 23.202 22.122 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.777 24.768 22.655 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.324 23.079 24.545 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -4.148 26.000 23.326 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -3.626 24.194 25.043 1.00 0.00 H new ATOM 216 N GLU A 15 1.825 26.273 20.611 1.00 0.00 N ATOM 217 CA GLU A 15 2.504 27.561 20.544 1.00 0.00 C ATOM 218 C GLU A 15 2.350 28.187 19.161 1.00 0.00 C ATOM 219 O GLU A 15 2.227 29.404 19.028 1.00 0.00 O ATOM 220 CB GLU A 15 3.987 27.399 20.881 1.00 0.00 C ATOM 221 CG GLU A 15 4.709 28.717 21.105 1.00 0.00 C ATOM 222 CD GLU A 15 4.585 29.215 22.532 1.00 0.00 C ATOM 223 OE1 GLU A 15 4.883 28.435 23.460 1.00 0.00 O ATOM 224 OE2 GLU A 15 4.191 30.385 22.719 1.00 0.00 O ATOM 0 H GLU A 15 2.450 25.468 20.655 1.00 0.00 H new ATOM 0 HA GLU A 15 2.043 28.224 21.276 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.082 26.786 21.777 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.478 26.859 20.071 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.763 28.596 20.857 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.306 29.468 20.426 1.00 0.00 H new ATOM 231 N TYR A 16 2.359 27.345 18.133 1.00 0.00 N ATOM 232 CA TYR A 16 2.224 27.814 16.759 1.00 0.00 C ATOM 233 C TYR A 16 0.944 27.279 16.124 1.00 0.00 C ATOM 234 O TYR A 16 0.942 26.849 14.971 1.00 0.00 O ATOM 235 CB TYR A 16 3.436 27.384 15.930 1.00 0.00 C ATOM 236 CG TYR A 16 3.912 28.442 14.960 1.00 0.00 C ATOM 237 CD1 TYR A 16 4.692 29.508 15.392 1.00 0.00 C ATOM 238 CD2 TYR A 16 3.580 28.377 13.613 1.00 0.00 C ATOM 239 CE1 TYR A 16 5.129 30.477 14.510 1.00 0.00 C ATOM 240 CE2 TYR A 16 4.013 29.341 12.723 1.00 0.00 C ATOM 241 CZ TYR A 16 4.787 30.389 13.177 1.00 0.00 C ATOM 242 OH TYR A 16 5.219 31.352 12.294 1.00 0.00 O ATOM 0 H TYR A 16 2.458 26.334 18.226 1.00 0.00 H new ATOM 0 HA TYR A 16 2.172 28.903 16.777 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.253 27.126 16.603 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.184 26.481 15.375 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.961 29.580 16.435 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.973 27.559 13.255 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.735 31.299 14.862 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.747 29.275 11.678 1.00 0.00 H new ATOM 0 HH TYR A 16 4.892 31.141 11.394 1.00 0.00 H new ATOM 252 N LYS A 17 -0.144 27.309 16.887 1.00 0.00 N ATOM 253 CA LYS A 17 -1.432 26.830 16.401 1.00 0.00 C ATOM 254 C LYS A 17 -2.106 27.879 15.521 1.00 0.00 C ATOM 255 O LYS A 17 -2.512 28.936 15.999 1.00 0.00 O ATOM 256 CB LYS A 17 -2.344 26.475 17.577 1.00 0.00 C ATOM 257 CG LYS A 17 -3.072 25.153 17.405 1.00 0.00 C ATOM 258 CD LYS A 17 -4.013 25.187 16.212 1.00 0.00 C ATOM 259 CE LYS A 17 -5.468 25.243 16.650 1.00 0.00 C ATOM 260 NZ LYS A 17 -6.004 23.891 16.971 1.00 0.00 N ATOM 0 H LYS A 17 -0.159 27.660 17.845 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.256 25.936 15.802 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.748 26.436 18.489 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.078 27.270 17.709 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.346 24.351 17.274 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.637 24.927 18.309 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.785 26.054 15.592 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.852 24.303 15.595 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.559 25.887 17.525 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.068 25.693 15.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.998 23.973 17.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.941 23.284 16.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.448 23.471 17.743 1.00 0.00 H new ATOM 315 N ILE A 21 0.276 30.360 7.151 1.00 0.00 N ATOM 316 CA ILE A 21 -0.211 30.142 5.795 1.00 0.00 C ATOM 317 C ILE A 21 0.822 29.402 4.952 1.00 0.00 C ATOM 318 O ILE A 21 0.478 28.522 4.164 1.00 0.00 O ATOM 319 CB ILE A 21 -0.565 31.472 5.103 1.00 0.00 C ATOM 320 CG1 ILE A 21 -1.628 32.223 5.907 1.00 0.00 C ATOM 321 CG2 ILE A 21 -1.048 31.218 3.683 1.00 0.00 C ATOM 322 CD1 ILE A 21 -2.962 31.512 5.957 1.00 0.00 C ATOM 0 HA ILE A 21 -1.112 29.534 5.877 1.00 0.00 H new ATOM 0 HB ILE A 21 0.332 32.090 5.056 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.266 32.370 6.924 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.769 33.213 5.472 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.294 32.167 3.207 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.262 30.720 3.115 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.934 30.584 3.708 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.667 32.102 6.543 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.346 31.388 4.945 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.835 30.533 6.419 1.00 0.00 H new ATOM 334 N GLN A 22 2.088 29.766 5.125 1.00 0.00 N ATOM 335 CA GLN A 22 3.172 29.135 4.380 1.00 0.00 C ATOM 336 C GLN A 22 3.586 27.819 5.031 1.00 0.00 C ATOM 337 O GLN A 22 3.964 27.786 6.202 1.00 0.00 O ATOM 338 CB GLN A 22 4.375 30.076 4.295 1.00 0.00 C ATOM 339 CG GLN A 22 4.240 31.140 3.217 1.00 0.00 C ATOM 340 CD GLN A 22 3.946 32.513 3.787 1.00 0.00 C ATOM 341 OE1 GLN A 22 4.695 33.027 4.618 1.00 0.00 O ATOM 342 NE2 GLN A 22 2.850 33.117 3.342 1.00 0.00 N ATOM 0 H GLN A 22 2.389 30.494 5.773 1.00 0.00 H new ATOM 0 HA GLN A 22 2.813 28.924 3.373 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.513 30.564 5.260 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.273 29.488 4.103 1.00 0.00 H new ATOM 0 HG2 GLN A 22 5.161 31.182 2.635 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.442 30.857 2.530 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.257 32.655 2.653 1.00 0.00 H new ATOM 0 HE22 GLN A 22 2.601 34.043 3.690 1.00 0.00 H new ATOM 351 N ASP A 23 3.512 26.737 4.264 1.00 0.00 N ATOM 352 CA ASP A 23 3.879 25.418 4.765 1.00 0.00 C ATOM 353 C ASP A 23 5.323 25.406 5.257 1.00 0.00 C ATOM 354 O ASP A 23 5.637 24.789 6.275 1.00 0.00 O ATOM 355 CB ASP A 23 3.691 24.363 3.674 1.00 0.00 C ATOM 356 CG ASP A 23 2.415 24.571 2.882 1.00 0.00 C ATOM 357 OD1 ASP A 23 1.366 24.031 3.293 1.00 0.00 O ATOM 358 OD2 ASP A 23 2.464 25.274 1.852 1.00 0.00 O ATOM 0 H ASP A 23 3.201 26.747 3.293 1.00 0.00 H new ATOM 0 HA ASP A 23 3.225 25.181 5.605 1.00 0.00 H new ATOM 0 HB2 ASP A 23 4.544 24.389 2.996 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.676 23.373 4.129 1.00 0.00 H new ATOM 363 N MET A 24 6.197 26.092 4.527 1.00 0.00 N ATOM 364 CA MET A 24 7.608 26.160 4.890 1.00 0.00 C ATOM 365 C MET A 24 7.780 26.699 6.307 1.00 0.00 C ATOM 366 O MET A 24 8.511 26.127 7.114 1.00 0.00 O ATOM 367 CB MET A 24 8.369 27.044 3.900 1.00 0.00 C ATOM 368 CG MET A 24 9.490 26.318 3.175 1.00 0.00 C ATOM 369 SD MET A 24 10.357 27.376 1.999 1.00 0.00 S ATOM 370 CE MET A 24 11.662 26.278 1.454 1.00 0.00 C ATOM 0 H MET A 24 5.953 26.608 3.682 1.00 0.00 H new ATOM 0 HA MET A 24 8.016 25.150 4.853 1.00 0.00 H new ATOM 0 HB2 MET A 24 7.668 27.439 3.165 1.00 0.00 H new ATOM 0 HB3 MET A 24 8.786 27.898 4.434 1.00 0.00 H new ATOM 0 HG2 MET A 24 10.202 25.935 3.906 1.00 0.00 H new ATOM 0 HG3 MET A 24 9.079 25.457 2.648 1.00 0.00 H new ATOM 0 HE1 MET A 24 12.286 26.790 0.721 1.00 0.00 H new ATOM 0 HE2 MET A 24 12.272 25.985 2.309 1.00 0.00 H new ATOM 0 HE3 MET A 24 11.224 25.389 1.000 1.00 0.00 H new ATOM 380 N ASP A 25 7.101 27.803 6.601 1.00 0.00 N ATOM 381 CA ASP A 25 7.179 28.419 7.920 1.00 0.00 C ATOM 382 C ASP A 25 6.618 27.486 8.989 1.00 0.00 C ATOM 383 O ASP A 25 7.257 27.243 10.013 1.00 0.00 O ATOM 384 CB ASP A 25 6.417 29.745 7.933 1.00 0.00 C ATOM 385 CG ASP A 25 7.264 30.904 7.445 1.00 0.00 C ATOM 386 OD1 ASP A 25 7.959 30.741 6.420 1.00 0.00 O ATOM 387 OD2 ASP A 25 7.231 31.974 8.088 1.00 0.00 O ATOM 0 H ASP A 25 6.491 28.289 5.944 1.00 0.00 H new ATOM 0 HA ASP A 25 8.229 28.610 8.143 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.530 29.657 7.305 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.072 29.952 8.946 1.00 0.00 H new ATOM 392 N CYS A 26 5.420 26.966 8.744 1.00 0.00 N ATOM 393 CA CYS A 26 4.772 26.061 9.686 1.00 0.00 C ATOM 394 C CYS A 26 5.665 24.863 9.991 1.00 0.00 C ATOM 395 O CYS A 26 5.688 24.363 11.115 1.00 0.00 O ATOM 396 CB CYS A 26 3.432 25.582 9.124 1.00 0.00 C ATOM 397 SG CYS A 26 2.348 24.792 10.357 1.00 0.00 S ATOM 0 H CYS A 26 4.878 27.156 7.901 1.00 0.00 H new ATOM 0 HA CYS A 26 4.596 26.606 10.613 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.908 26.433 8.688 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.621 24.875 8.316 1.00 0.00 H new ATOM 402 N ASN A 27 6.400 24.407 8.982 1.00 0.00 N ATOM 403 CA ASN A 27 7.296 23.267 9.143 1.00 0.00 C ATOM 404 C ASN A 27 8.385 23.571 10.167 1.00 0.00 C ATOM 405 O ASN A 27 8.624 22.786 11.084 1.00 0.00 O ATOM 406 CB ASN A 27 7.932 22.899 7.800 1.00 0.00 C ATOM 407 CG ASN A 27 8.607 21.542 7.834 1.00 0.00 C ATOM 408 OD1 ASN A 27 7.979 20.517 7.569 1.00 0.00 O ATOM 409 ND2 ASN A 27 9.894 21.529 8.161 1.00 0.00 N ATOM 0 H ASN A 27 6.393 24.809 8.045 1.00 0.00 H new ATOM 0 HA ASN A 27 6.708 22.423 9.504 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.165 22.901 7.025 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.664 23.659 7.527 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.401 20.645 8.200 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.375 22.403 8.373 1.00 0.00 H new ATOM 416 N ALA A 28 9.040 24.715 10.005 1.00 0.00 N ATOM 417 CA ALA A 28 10.101 25.124 10.917 1.00 0.00 C ATOM 418 C ALA A 28 9.556 25.368 12.320 1.00 0.00 C ATOM 419 O ALA A 28 10.247 25.140 13.313 1.00 0.00 O ATOM 420 CB ALA A 28 10.794 26.374 10.394 1.00 0.00 C ATOM 0 H ALA A 28 8.855 25.376 9.250 1.00 0.00 H new ATOM 0 HA ALA A 28 10.829 24.315 10.974 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.584 26.668 11.085 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.226 26.168 9.415 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.068 27.183 10.307 1.00 0.00 H new ATOM 426 N ALA A 29 8.312 25.832 12.394 1.00 0.00 N ATOM 427 CA ALA A 29 7.674 26.104 13.676 1.00 0.00 C ATOM 428 C ALA A 29 7.607 24.846 14.534 1.00 0.00 C ATOM 429 O ALA A 29 7.911 24.878 15.727 1.00 0.00 O ATOM 430 CB ALA A 29 6.280 26.674 13.461 1.00 0.00 C ATOM 0 H ALA A 29 7.727 26.027 11.582 1.00 0.00 H new ATOM 0 HA ALA A 29 8.278 26.841 14.205 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.815 26.872 14.427 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.350 27.602 12.894 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.675 25.956 12.908 1.00 0.00 H new ATOM 436 N CYS A 30 7.205 23.738 13.921 1.00 0.00 N ATOM 437 CA CYS A 30 7.096 22.468 14.629 1.00 0.00 C ATOM 438 C CYS A 30 8.473 21.953 15.038 1.00 0.00 C ATOM 439 O CYS A 30 8.740 21.737 16.220 1.00 0.00 O ATOM 440 CB CYS A 30 6.392 21.430 13.752 1.00 0.00 C ATOM 441 SG CYS A 30 4.869 22.038 12.958 1.00 0.00 S ATOM 0 H CYS A 30 6.949 23.694 12.935 1.00 0.00 H new ATOM 0 HA CYS A 30 6.506 22.633 15.531 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.083 21.094 12.979 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.149 20.560 14.362 1.00 0.00 H new ATOM 446 N VAL A 31 9.344 21.760 14.053 1.00 0.00 N ATOM 447 CA VAL A 31 10.694 21.273 14.310 1.00 0.00 C ATOM 448 C VAL A 31 11.415 22.158 15.320 1.00 0.00 C ATOM 449 O VAL A 31 12.346 21.719 15.994 1.00 0.00 O ATOM 450 CB VAL A 31 11.524 21.210 13.014 1.00 0.00 C ATOM 451 CG1 VAL A 31 11.280 19.897 12.286 1.00 0.00 C ATOM 452 CG2 VAL A 31 11.201 22.395 12.117 1.00 0.00 C ATOM 0 H VAL A 31 9.139 21.934 13.069 1.00 0.00 H new ATOM 0 HA VAL A 31 10.595 20.267 14.719 1.00 0.00 H new ATOM 0 HB VAL A 31 12.581 21.260 13.277 1.00 0.00 H new ATOM 0 HG11 VAL A 31 11.875 19.871 11.373 1.00 0.00 H new ATOM 0 HG12 VAL A 31 11.567 19.065 12.930 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.223 19.812 12.033 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.796 22.335 11.206 1.00 0.00 H new ATOM 0 HG22 VAL A 31 10.142 22.379 11.860 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.433 23.322 12.641 1.00 0.00 H new ATOM 462 N LYS A 32 10.977 23.409 15.421 1.00 0.00 N ATOM 463 CA LYS A 32 11.578 24.358 16.350 1.00 0.00 C ATOM 464 C LYS A 32 10.839 24.356 17.684 1.00 0.00 C ATOM 465 O LYS A 32 11.391 24.752 18.710 1.00 0.00 O ATOM 466 CB LYS A 32 11.568 25.766 15.751 1.00 0.00 C ATOM 467 CG LYS A 32 12.409 26.764 16.528 1.00 0.00 C ATOM 468 CD LYS A 32 13.757 26.992 15.865 1.00 0.00 C ATOM 469 CE LYS A 32 13.836 28.367 15.219 1.00 0.00 C ATOM 470 NZ LYS A 32 14.614 29.326 16.049 1.00 0.00 N ATOM 0 H LYS A 32 10.207 23.789 14.870 1.00 0.00 H new ATOM 0 HA LYS A 32 12.609 24.052 16.526 1.00 0.00 H new ATOM 0 HB2 LYS A 32 11.932 25.718 14.725 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.540 26.126 15.708 1.00 0.00 H new ATOM 0 HG2 LYS A 32 11.875 27.711 16.603 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.559 26.401 17.545 1.00 0.00 H new ATOM 0 HD2 LYS A 32 14.550 26.891 16.606 1.00 0.00 H new ATOM 0 HD3 LYS A 32 13.927 26.224 15.110 1.00 0.00 H new ATOM 0 HE2 LYS A 32 14.298 28.280 14.236 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.829 28.754 15.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.644 30.251 15.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 14.159 29.429 16.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 15.583 28.970 16.175 1.00 0.00 H new ATOM 484 N GLU A 33 9.588 23.907 17.661 1.00 0.00 N ATOM 485 CA GLU A 33 8.774 23.854 18.870 1.00 0.00 C ATOM 486 C GLU A 33 9.302 22.796 19.835 1.00 0.00 C ATOM 487 O GLU A 33 9.402 23.033 21.039 1.00 0.00 O ATOM 488 CB GLU A 33 7.315 23.556 18.517 1.00 0.00 C ATOM 489 CG GLU A 33 6.388 24.744 18.708 1.00 0.00 C ATOM 490 CD GLU A 33 6.340 25.222 20.146 1.00 0.00 C ATOM 491 OE1 GLU A 33 5.573 24.637 20.939 1.00 0.00 O ATOM 492 OE2 GLU A 33 7.068 26.181 20.478 1.00 0.00 O ATOM 0 H GLU A 33 9.117 23.575 16.820 1.00 0.00 H new ATOM 0 HA GLU A 33 8.830 24.827 19.358 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.261 23.227 17.479 1.00 0.00 H new ATOM 0 HB3 GLU A 33 6.963 22.728 19.133 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.716 25.563 18.068 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.383 24.471 18.386 1.00 0.00 H new ATOM 499 N SER A 34 9.638 21.628 19.297 1.00 0.00 N ATOM 500 CA SER A 34 10.151 20.531 20.110 1.00 0.00 C ATOM 501 C SER A 34 11.301 19.822 19.401 1.00 0.00 C ATOM 502 O SER A 34 11.817 20.307 18.395 1.00 0.00 O ATOM 503 CB SER A 34 9.035 19.532 20.420 1.00 0.00 C ATOM 504 OG SER A 34 9.018 18.476 19.476 1.00 0.00 O ATOM 0 H SER A 34 9.564 21.417 18.302 1.00 0.00 H new ATOM 0 HA SER A 34 10.525 20.948 21.045 1.00 0.00 H new ATOM 0 HB2 SER A 34 9.174 19.126 21.422 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.073 20.044 20.415 1.00 0.00 H new ATOM 0 HG SER A 34 8.101 18.335 19.159 1.00 0.00 H new ATOM 510 N GLU A 35 11.696 18.670 19.934 1.00 0.00 N ATOM 511 CA GLU A 35 12.785 17.894 19.353 1.00 0.00 C ATOM 512 C GLU A 35 12.292 16.525 18.892 1.00 0.00 C ATOM 513 O GLU A 35 13.076 15.586 18.751 1.00 0.00 O ATOM 514 CB GLU A 35 13.918 17.725 20.368 1.00 0.00 C ATOM 515 CG GLU A 35 14.083 18.914 21.299 1.00 0.00 C ATOM 516 CD GLU A 35 15.537 19.218 21.604 1.00 0.00 C ATOM 517 OE1 GLU A 35 16.365 18.285 21.544 1.00 0.00 O ATOM 518 OE2 GLU A 35 15.847 20.391 21.903 1.00 0.00 O ATOM 0 H GLU A 35 11.278 18.254 20.766 1.00 0.00 H new ATOM 0 HA GLU A 35 13.161 18.436 18.486 1.00 0.00 H new ATOM 0 HB2 GLU A 35 13.731 16.831 20.963 1.00 0.00 H new ATOM 0 HB3 GLU A 35 14.853 17.561 19.832 1.00 0.00 H new ATOM 0 HG2 GLU A 35 13.619 19.791 20.848 1.00 0.00 H new ATOM 0 HG3 GLU A 35 13.553 18.717 22.231 1.00 0.00 H new ATOM 525 N SER A 36 10.988 16.421 18.658 1.00 0.00 N ATOM 526 CA SER A 36 10.389 15.166 18.217 1.00 0.00 C ATOM 527 C SER A 36 9.787 15.313 16.822 1.00 0.00 C ATOM 528 O SER A 36 9.798 14.373 16.027 1.00 0.00 O ATOM 529 CB SER A 36 9.311 14.716 19.205 1.00 0.00 C ATOM 530 OG SER A 36 9.552 13.395 19.655 1.00 0.00 O ATOM 0 H SER A 36 10.326 17.190 18.766 1.00 0.00 H new ATOM 0 HA SER A 36 11.174 14.411 18.178 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.288 15.395 20.057 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.332 14.768 18.729 1.00 0.00 H new ATOM 0 HG SER A 36 8.850 13.131 20.286 1.00 0.00 H new ATOM 536 N TYR A 37 9.263 16.498 16.533 1.00 0.00 N ATOM 537 CA TYR A 37 8.654 16.769 15.236 1.00 0.00 C ATOM 538 C TYR A 37 9.717 17.103 14.194 1.00 0.00 C ATOM 539 O TYR A 37 10.517 18.022 14.378 1.00 0.00 O ATOM 540 CB TYR A 37 7.654 17.920 15.349 1.00 0.00 C ATOM 541 CG TYR A 37 6.550 17.668 16.350 1.00 0.00 C ATOM 542 CD1 TYR A 37 5.484 16.832 16.043 1.00 0.00 C ATOM 543 CD2 TYR A 37 6.574 18.265 17.605 1.00 0.00 C ATOM 544 CE1 TYR A 37 4.473 16.599 16.955 1.00 0.00 C ATOM 545 CE2 TYR A 37 5.568 18.037 18.524 1.00 0.00 C ATOM 546 CZ TYR A 37 4.519 17.204 18.194 1.00 0.00 C ATOM 547 OH TYR A 37 3.515 16.973 19.106 1.00 0.00 O ATOM 0 H TYR A 37 9.247 17.287 17.179 1.00 0.00 H new ATOM 0 HA TYR A 37 8.127 15.870 14.915 1.00 0.00 H new ATOM 0 HB2 TYR A 37 8.188 18.827 15.631 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.211 18.102 14.370 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.445 16.356 15.074 1.00 0.00 H new ATOM 0 HD2 TYR A 37 7.393 18.918 17.866 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.651 15.947 16.699 1.00 0.00 H new ATOM 0 HE2 TYR A 37 5.603 18.508 19.495 1.00 0.00 H new ATOM 0 HH TYR A 37 3.699 17.473 19.929 1.00 0.00 H new ATOM 557 N THR A 38 9.720 16.351 13.098 1.00 0.00 N ATOM 558 CA THR A 38 10.683 16.566 12.026 1.00 0.00 C ATOM 559 C THR A 38 9.994 17.054 10.757 1.00 0.00 C ATOM 560 O THR A 38 10.458 16.794 9.647 1.00 0.00 O ATOM 561 CB THR A 38 11.467 15.279 11.708 1.00 0.00 C ATOM 562 OG1 THR A 38 12.648 15.595 10.963 1.00 0.00 O ATOM 563 CG2 THR A 38 10.608 14.304 10.917 1.00 0.00 C ATOM 0 H THR A 38 9.065 15.587 12.930 1.00 0.00 H new ATOM 0 HA THR A 38 11.378 17.329 12.375 1.00 0.00 H new ATOM 0 HB THR A 38 11.748 14.809 12.651 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.402 16.088 10.153 1.00 0.00 H new ATOM 0 HG21 THR A 38 11.183 13.403 10.704 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.725 14.042 11.499 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.300 14.768 9.980 1.00 0.00 H new ATOM 571 N GLY A 39 8.884 17.765 10.928 1.00 0.00 N ATOM 572 CA GLY A 39 8.149 18.279 9.786 1.00 0.00 C ATOM 573 C GLY A 39 6.849 18.948 10.187 1.00 0.00 C ATOM 574 O GLY A 39 6.541 19.061 11.373 1.00 0.00 O ATOM 0 H GLY A 39 8.480 17.994 11.836 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.772 18.995 9.249 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.936 17.462 9.097 1.00 0.00 H new ATOM 578 N GLY A 40 6.085 19.395 9.195 1.00 0.00 N ATOM 579 CA GLY A 40 4.821 20.053 9.471 1.00 0.00 C ATOM 580 C GLY A 40 4.339 20.895 8.307 1.00 0.00 C ATOM 581 O GLY A 40 5.141 21.504 7.597 1.00 0.00 O ATOM 0 H GLY A 40 6.319 19.313 8.205 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.068 19.301 9.708 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.929 20.685 10.352 1.00 0.00 H new ATOM 585 N PHE A 41 3.026 20.930 8.107 1.00 0.00 N ATOM 586 CA PHE A 41 2.438 21.702 7.018 1.00 0.00 C ATOM 587 C PHE A 41 1.258 22.532 7.515 1.00 0.00 C ATOM 588 O PHE A 41 0.635 22.204 8.525 1.00 0.00 O ATOM 589 CB PHE A 41 1.984 20.771 5.892 1.00 0.00 C ATOM 590 CG PHE A 41 3.039 20.530 4.851 1.00 0.00 C ATOM 591 CD1 PHE A 41 4.219 19.883 5.179 1.00 0.00 C ATOM 592 CD2 PHE A 41 2.850 20.950 3.544 1.00 0.00 C ATOM 593 CE1 PHE A 41 5.192 19.661 4.222 1.00 0.00 C ATOM 594 CE2 PHE A 41 3.819 20.730 2.583 1.00 0.00 C ATOM 595 CZ PHE A 41 4.991 20.084 2.923 1.00 0.00 C ATOM 0 H PHE A 41 2.348 20.433 8.685 1.00 0.00 H new ATOM 0 HA PHE A 41 3.200 22.380 6.634 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.683 19.815 6.321 1.00 0.00 H new ATOM 0 HB3 PHE A 41 1.103 21.197 5.413 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.381 19.548 6.193 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.935 21.455 3.273 1.00 0.00 H new ATOM 0 HE1 PHE A 41 6.109 19.157 4.490 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.660 21.063 1.568 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.749 19.910 2.174 1.00 0.00 H new ATOM 605 N CYS A 42 0.957 23.610 6.798 1.00 0.00 N ATOM 606 CA CYS A 42 -0.147 24.489 7.164 1.00 0.00 C ATOM 607 C CYS A 42 -1.288 24.378 6.157 1.00 0.00 C ATOM 608 O CYS A 42 -1.058 24.245 4.956 1.00 0.00 O ATOM 609 CB CYS A 42 0.335 25.938 7.249 1.00 0.00 C ATOM 610 SG CYS A 42 -0.652 26.986 8.366 1.00 0.00 S ATOM 0 H CYS A 42 1.463 23.896 5.960 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.518 24.179 8.141 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.372 25.946 7.583 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.319 26.374 6.250 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.198 26.876 9.579 1.00 0.00 H new ATOM 615 N ASN A 43 -2.518 24.434 6.656 1.00 0.00 N ATOM 616 CA ASN A 43 -3.695 24.340 5.801 1.00 0.00 C ATOM 617 C ASN A 43 -4.766 25.335 6.238 1.00 0.00 C ATOM 618 O ASN A 43 -5.020 25.506 7.429 1.00 0.00 O ATOM 619 CB ASN A 43 -4.261 22.919 5.831 1.00 0.00 C ATOM 620 CG ASN A 43 -4.171 22.290 7.208 1.00 0.00 C ATOM 621 OD1 ASN A 43 -3.126 21.770 7.598 1.00 0.00 O ATOM 622 ND2 ASN A 43 -5.271 22.334 7.951 1.00 0.00 N ATOM 0 H ASN A 43 -2.726 24.544 7.649 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.393 24.582 4.782 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -5.303 22.939 5.511 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.720 22.300 5.116 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -5.272 21.926 8.886 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -6.115 22.776 7.587 1.00 0.00 H new ATOM 629 N GLY A 44 -5.392 25.988 5.263 1.00 0.00 N ATOM 630 CA GLY A 44 -6.429 26.957 5.567 1.00 0.00 C ATOM 631 C GLY A 44 -7.820 26.359 5.500 1.00 0.00 C ATOM 632 O GLY A 44 -8.297 25.999 4.424 1.00 0.00 O ATOM 0 H GLY A 44 -5.200 25.863 4.269 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.260 27.365 6.564 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.361 27.789 4.866 1.00 0.00 H new ATOM 636 N ARG A 45 -8.472 26.250 6.653 1.00 0.00 N ATOM 637 CA ARG A 45 -9.815 25.688 6.721 1.00 0.00 C ATOM 638 C ARG A 45 -10.673 26.450 7.727 1.00 0.00 C ATOM 639 O ARG A 45 -10.169 27.131 8.620 1.00 0.00 O ATOM 640 CB ARG A 45 -9.753 24.208 7.106 1.00 0.00 C ATOM 641 CG ARG A 45 -9.696 23.971 8.606 1.00 0.00 C ATOM 642 CD ARG A 45 -8.948 22.689 8.939 1.00 0.00 C ATOM 643 NE ARG A 45 -9.819 21.693 9.557 1.00 0.00 N ATOM 644 CZ ARG A 45 -10.327 21.817 10.778 1.00 0.00 C ATOM 645 NH1 ARG A 45 -10.055 22.890 11.507 1.00 0.00 N ATOM 646 NH2 ARG A 45 -11.111 20.867 11.271 1.00 0.00 N ATOM 0 H ARG A 45 -8.092 26.544 7.553 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.271 25.782 5.735 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -10.627 23.699 6.699 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -8.876 23.757 6.642 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -9.206 24.816 9.091 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -10.709 23.917 9.006 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -8.513 22.276 8.029 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -8.121 22.916 9.612 1.00 0.00 H new ATOM 0 HE ARG A 45 -10.050 20.856 9.022 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.454 23.623 11.131 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -10.447 22.982 12.444 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -11.324 20.041 10.712 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -11.501 20.963 12.209 1.00 0.00 H new ATOM 660 N PRO A 46 -12.001 26.334 7.580 1.00 0.00 N ATOM 661 CA PRO A 46 -12.957 27.005 8.466 1.00 0.00 C ATOM 662 C PRO A 46 -12.963 26.411 9.870 1.00 0.00 C ATOM 663 O PRO A 46 -12.750 25.214 10.064 1.00 0.00 O ATOM 664 CB PRO A 46 -14.304 26.767 7.779 1.00 0.00 C ATOM 665 CG PRO A 46 -14.109 25.524 6.981 1.00 0.00 C ATOM 666 CD PRO A 46 -12.672 25.539 6.538 1.00 0.00 C ATOM 0 HA PRO A 46 -12.714 28.058 8.605 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -15.105 26.647 8.509 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -14.577 27.608 7.141 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -14.324 24.638 7.579 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.782 25.501 6.124 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -12.261 24.532 6.474 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -12.560 25.992 5.553 1.00 0.00 H new ATOM 674 N PRO A 47 -13.212 27.264 10.874 1.00 0.00 N ATOM 675 CA PRO A 47 -13.466 28.691 10.655 1.00 0.00 C ATOM 676 C PRO A 47 -12.218 29.439 10.199 1.00 0.00 C ATOM 677 O PRO A 47 -12.252 30.184 9.220 1.00 0.00 O ATOM 678 CB PRO A 47 -13.913 29.187 12.033 1.00 0.00 C ATOM 679 CG PRO A 47 -13.296 28.234 12.997 1.00 0.00 C ATOM 680 CD PRO A 47 -13.264 26.902 12.300 1.00 0.00 C ATOM 0 HA PRO A 47 -14.201 28.858 9.867 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -13.576 30.208 12.215 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -15.000 29.190 12.119 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -12.291 28.554 13.273 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -13.877 28.179 13.917 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -12.396 26.314 12.597 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -14.147 26.306 12.531 1.00 0.00 H new ATOM 688 N PHE A 48 -11.117 29.235 10.915 1.00 0.00 N ATOM 689 CA PHE A 48 -9.858 29.891 10.583 1.00 0.00 C ATOM 690 C PHE A 48 -8.781 28.864 10.249 1.00 0.00 C ATOM 691 O PHE A 48 -8.874 27.700 10.640 1.00 0.00 O ATOM 692 CB PHE A 48 -9.395 30.772 11.746 1.00 0.00 C ATOM 693 CG PHE A 48 -8.516 30.054 12.729 1.00 0.00 C ATOM 694 CD1 PHE A 48 -8.915 28.848 13.283 1.00 0.00 C ATOM 695 CD2 PHE A 48 -7.290 30.583 13.099 1.00 0.00 C ATOM 696 CE1 PHE A 48 -8.108 28.185 14.189 1.00 0.00 C ATOM 697 CE2 PHE A 48 -6.479 29.925 14.003 1.00 0.00 C ATOM 698 CZ PHE A 48 -6.888 28.724 14.548 1.00 0.00 C ATOM 0 H PHE A 48 -11.071 28.621 11.728 1.00 0.00 H new ATOM 0 HA PHE A 48 -10.024 30.516 9.706 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -8.855 31.631 11.348 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -10.270 31.159 12.268 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -9.867 28.421 13.004 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -6.964 31.522 12.675 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -8.431 27.247 14.615 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -5.526 30.349 14.283 1.00 0.00 H new ATOM 0 HZ PHE A 48 -6.255 28.207 15.254 1.00 0.00 H new ATOM 708 N LYS A 49 -7.758 29.302 9.523 1.00 0.00 N ATOM 709 CA LYS A 49 -6.662 28.422 9.135 1.00 0.00 C ATOM 710 C LYS A 49 -6.005 27.799 10.362 1.00 0.00 C ATOM 711 O LYS A 49 -6.091 28.339 11.465 1.00 0.00 O ATOM 712 CB LYS A 49 -5.620 29.198 8.325 1.00 0.00 C ATOM 713 CG LYS A 49 -4.596 29.919 9.183 1.00 0.00 C ATOM 714 CD LYS A 49 -5.250 30.959 10.077 1.00 0.00 C ATOM 715 CE LYS A 49 -5.875 32.081 9.262 1.00 0.00 C ATOM 716 NZ LYS A 49 -6.560 33.080 10.128 1.00 0.00 N ATOM 0 H LYS A 49 -7.665 30.262 9.191 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.072 27.622 8.518 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.102 28.508 7.659 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -6.131 29.926 7.695 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.060 29.195 9.797 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.858 30.401 8.542 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -6.015 30.484 10.690 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.507 31.373 10.759 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.102 32.578 8.676 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.591 31.661 8.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -7.334 33.527 9.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -6.946 32.604 10.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -5.879 33.807 10.425 1.00 0.00 H new ATOM 730 N GLN A 50 -5.348 26.661 10.162 1.00 0.00 N ATOM 731 CA GLN A 50 -4.676 25.965 11.253 1.00 0.00 C ATOM 732 C GLN A 50 -3.349 25.375 10.788 1.00 0.00 C ATOM 733 O GLN A 50 -3.178 25.058 9.610 1.00 0.00 O ATOM 734 CB GLN A 50 -5.573 24.857 11.809 1.00 0.00 C ATOM 735 CG GLN A 50 -4.919 24.042 12.913 1.00 0.00 C ATOM 736 CD GLN A 50 -4.235 22.794 12.390 1.00 0.00 C ATOM 737 OE1 GLN A 50 -3.959 22.678 11.195 1.00 0.00 O ATOM 738 NE2 GLN A 50 -3.956 21.853 13.284 1.00 0.00 N ATOM 0 H GLN A 50 -5.267 26.202 9.255 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.474 26.690 12.042 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.491 25.302 12.193 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -5.858 24.189 10.996 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.188 24.662 13.433 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.674 23.758 13.646 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.203 21.991 14.264 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.495 20.992 12.991 1.00 0.00 H new ATOM 747 N CYS A 51 -2.412 25.232 11.719 1.00 0.00 N ATOM 748 CA CYS A 51 -1.099 24.681 11.404 1.00 0.00 C ATOM 749 C CYS A 51 -0.974 23.248 11.915 1.00 0.00 C ATOM 750 O CYS A 51 -1.404 22.933 13.024 1.00 0.00 O ATOM 751 CB CYS A 51 0.002 25.550 12.016 1.00 0.00 C ATOM 752 SG CYS A 51 1.047 26.399 10.789 1.00 0.00 S ATOM 0 H CYS A 51 -2.537 25.490 12.698 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.986 24.673 10.320 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -0.457 26.296 12.665 1.00 0.00 H new ATOM 0 HB3 CYS A 51 0.635 24.925 12.646 1.00 0.00 H new ATOM 757 N PHE A 52 -0.381 22.385 11.097 1.00 0.00 N ATOM 758 CA PHE A 52 -0.199 20.985 11.465 1.00 0.00 C ATOM 759 C PHE A 52 1.279 20.606 11.449 1.00 0.00 C ATOM 760 O PHE A 52 2.047 21.089 10.616 1.00 0.00 O ATOM 761 CB PHE A 52 -0.979 20.080 10.510 1.00 0.00 C ATOM 762 CG PHE A 52 -2.141 19.383 11.159 1.00 0.00 C ATOM 763 CD1 PHE A 52 -1.931 18.408 12.121 1.00 0.00 C ATOM 764 CD2 PHE A 52 -3.442 19.704 10.809 1.00 0.00 C ATOM 765 CE1 PHE A 52 -2.998 17.765 12.720 1.00 0.00 C ATOM 766 CE2 PHE A 52 -4.513 19.065 11.405 1.00 0.00 C ATOM 767 CZ PHE A 52 -4.290 18.094 12.362 1.00 0.00 C ATOM 0 H PHE A 52 -0.018 22.630 10.176 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.580 20.849 12.477 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -1.344 20.676 9.674 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.302 19.332 10.096 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.922 18.148 12.406 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.622 20.463 10.062 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -2.821 17.006 13.467 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.523 19.324 11.123 1.00 0.00 H new ATOM 0 HZ PHE A 52 -5.125 17.593 12.829 1.00 0.00 H new ATOM 777 N CYS A 53 1.672 19.739 12.376 1.00 0.00 N ATOM 778 CA CYS A 53 3.057 19.295 12.471 1.00 0.00 C ATOM 779 C CYS A 53 3.173 17.806 12.158 1.00 0.00 C ATOM 780 O CYS A 53 2.200 17.059 12.266 1.00 0.00 O ATOM 781 CB CYS A 53 3.610 19.579 13.869 1.00 0.00 C ATOM 782 SG CYS A 53 3.442 21.314 14.398 1.00 0.00 S ATOM 0 H CYS A 53 1.050 19.330 13.073 1.00 0.00 H new ATOM 0 HA CYS A 53 3.642 19.849 11.737 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.097 18.940 14.588 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.664 19.303 13.894 1.00 0.00 H new ATOM 787 N THR A 54 4.372 17.380 11.770 1.00 0.00 N ATOM 788 CA THR A 54 4.616 15.982 11.441 1.00 0.00 C ATOM 789 C THR A 54 5.870 15.464 12.137 1.00 0.00 C ATOM 790 O THR A 54 6.853 16.190 12.288 1.00 0.00 O ATOM 791 CB THR A 54 4.766 15.781 9.921 1.00 0.00 C ATOM 792 OG1 THR A 54 5.930 16.467 9.448 1.00 0.00 O ATOM 793 CG2 THR A 54 3.536 16.290 9.184 1.00 0.00 C ATOM 0 H THR A 54 5.189 17.984 11.676 1.00 0.00 H new ATOM 0 HA THR A 54 3.751 15.419 11.791 1.00 0.00 H new ATOM 0 HB THR A 54 4.871 14.714 9.727 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.019 16.333 8.481 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.665 16.138 8.112 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.656 15.745 9.525 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.405 17.353 9.386 1.00 0.00 H new ATOM 801 N LYS A 55 5.830 14.205 12.558 1.00 0.00 N ATOM 802 CA LYS A 55 6.964 13.588 13.236 1.00 0.00 C ATOM 803 C LYS A 55 7.116 12.128 12.823 1.00 0.00 C ATOM 804 O LYS A 55 6.182 11.497 12.329 1.00 0.00 O ATOM 805 CB LYS A 55 6.790 13.685 14.754 1.00 0.00 C ATOM 806 CG LYS A 55 5.981 12.544 15.347 1.00 0.00 C ATOM 807 CD LYS A 55 5.464 12.890 16.734 1.00 0.00 C ATOM 808 CE LYS A 55 5.310 11.647 17.597 1.00 0.00 C ATOM 809 NZ LYS A 55 4.506 11.918 18.821 1.00 0.00 N ATOM 0 H LYS A 55 5.024 13.591 12.442 1.00 0.00 H new ATOM 0 HA LYS A 55 7.867 14.125 12.944 1.00 0.00 H new ATOM 0 HB2 LYS A 55 7.773 13.705 15.224 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.302 14.629 14.996 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.141 12.313 14.692 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.599 11.648 15.401 1.00 0.00 H new ATOM 0 HD2 LYS A 55 6.150 13.586 17.216 1.00 0.00 H new ATOM 0 HD3 LYS A 55 4.503 13.397 16.649 1.00 0.00 H new ATOM 0 HE2 LYS A 55 4.832 10.858 17.016 1.00 0.00 H new ATOM 0 HE3 LYS A 55 6.295 11.279 17.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 4.424 11.046 19.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.975 12.653 19.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 3.557 12.244 18.548 1.00 0.00 H new ATOM 823 N PRO A 56 8.321 11.576 13.031 1.00 0.00 N ATOM 824 CA PRO A 56 8.623 10.182 12.689 1.00 0.00 C ATOM 825 C PRO A 56 7.903 9.193 13.600 1.00 0.00 C ATOM 826 O PRO A 56 8.499 8.637 14.523 1.00 0.00 O ATOM 827 CB PRO A 56 10.137 10.089 12.888 1.00 0.00 C ATOM 828 CG PRO A 56 10.456 11.155 13.879 1.00 0.00 C ATOM 829 CD PRO A 56 9.480 12.269 13.617 1.00 0.00 C ATOM 0 HA PRO A 56 8.296 9.929 11.681 1.00 0.00 H new ATOM 0 HB2 PRO A 56 10.428 9.106 13.257 1.00 0.00 H new ATOM 0 HB3 PRO A 56 10.670 10.248 11.951 1.00 0.00 H new ATOM 0 HG2 PRO A 56 10.358 10.782 14.899 1.00 0.00 H new ATOM 0 HG3 PRO A 56 11.483 11.501 13.763 1.00 0.00 H new ATOM 0 HD2 PRO A 56 9.213 12.793 14.535 1.00 0.00 H new ATOM 0 HD3 PRO A 56 9.892 13.012 12.934 1.00 0.00 H new ATOM 837 N CYS A 57 6.620 8.977 13.334 1.00 0.00 N ATOM 838 CA CYS A 57 5.818 8.054 14.129 1.00 0.00 C ATOM 839 C CYS A 57 6.513 6.701 14.256 1.00 0.00 C ATOM 840 O CYS A 57 7.496 6.428 13.567 1.00 0.00 O ATOM 841 CB CYS A 57 4.436 7.872 13.498 1.00 0.00 C ATOM 842 SG CYS A 57 3.087 7.682 14.707 1.00 0.00 S ATOM 0 H CYS A 57 6.112 9.429 12.573 1.00 0.00 H new ATOM 0 HA CYS A 57 5.702 8.479 15.126 1.00 0.00 H new ATOM 0 HB2 CYS A 57 4.222 8.732 12.863 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.456 6.995 12.851 1.00 0.00 H new