USER MOD reduce.3.24.130724 H: found=0, std=0, add=618, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 616 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 70 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 73 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 53 MET CE :methyl -162:sc= -0.327 (180deg=-0.75) USER MOD Set 2.2: A 69 SER OG : rot -51:sc= 0 USER MOD Set 3.1: A 30 CYS SG : rot 143:sc= 0.26 USER MOD Set 3.2: A 93 CYS SG : rot -160:sc= -3.77 USER MOD Set 4.1: A 25 ASN :FLIP amide:sc= -1.09 F(o=-1.9!,f=-1.1) USER MOD Set 4.2: A 27 THR OG1 : rot 171:sc= 0.00873 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 21 SER OG : rot -130:sc= -0.29 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot -64:sc= 0.0678 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 MET CE :methyl 165:sc= -1.92 (180deg=-2.78) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 THR OG1 : rot 80:sc= 0.0414 USER MOD Single : A 47 SER OG : rot 62:sc= 1.18 USER MOD Single : A 51 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot -60:sc= 1.26 USER MOD Single : A 64 SER OG : rot -110:sc= -0.558 USER MOD Single : A 71 HIS :FLIP no HD1:sc= -0.967 F(o=-1.9,f=-0.97) USER MOD Single : A 76 HIS : no HD1:sc= -0.36 X(o=-0.36,f=-0.22) USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 82 ASN : amide:sc= -2.27! C(o=-2.3!,f=-7.8!) USER MOD Single : A 84 THR OG1 : rot -71:sc= 0.076 USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 89 HIS :FLIP no HE2:sc= -0.0259 F(o=-0.98,f=-0.026) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 94 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 176 N PHE A 14 -12.415 2.010 11.389 1.00 0.00 N ATOM 177 CA PHE A 14 -12.193 3.356 10.874 1.00 0.00 C ATOM 178 C PHE A 14 -12.220 4.382 12.004 1.00 0.00 C ATOM 179 O PHE A 14 -11.586 5.432 11.917 1.00 0.00 O ATOM 180 CB PHE A 14 -13.254 3.705 9.829 1.00 0.00 C ATOM 181 CG PHE A 14 -13.335 5.174 9.524 1.00 0.00 C ATOM 182 CD1 PHE A 14 -14.070 6.023 10.336 1.00 0.00 C ATOM 183 CD2 PHE A 14 -12.678 5.706 8.427 1.00 0.00 C ATOM 184 CE1 PHE A 14 -14.147 7.376 10.061 1.00 0.00 C ATOM 185 CE2 PHE A 14 -12.750 7.057 8.146 1.00 0.00 C ATOM 186 CZ PHE A 14 -13.487 7.893 8.963 1.00 0.00 C ATOM 0 HA PHE A 14 -11.209 3.382 10.406 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -13.038 3.162 8.909 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -14.226 3.361 10.181 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -14.589 5.623 11.194 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -12.102 5.057 7.783 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -14.722 8.027 10.703 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -12.231 7.459 7.289 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.547 8.949 8.744 1.00 0.00 H new ATOM 196 N GLU A 15 -12.960 4.067 13.063 1.00 0.00 N ATOM 197 CA GLU A 15 -13.070 4.962 14.210 1.00 0.00 C ATOM 198 C GLU A 15 -11.728 5.100 14.923 1.00 0.00 C ATOM 199 O GLU A 15 -11.444 6.128 15.537 1.00 0.00 O ATOM 200 CB GLU A 15 -14.129 4.446 15.187 1.00 0.00 C ATOM 201 CG GLU A 15 -15.550 4.811 14.795 1.00 0.00 C ATOM 202 CD GLU A 15 -16.527 4.674 15.946 1.00 0.00 C ATOM 203 OE1 GLU A 15 -16.398 5.433 16.928 1.00 0.00 O ATOM 204 OE2 GLU A 15 -17.421 3.806 15.863 1.00 0.00 O ATOM 0 H GLU A 15 -13.491 3.201 13.151 1.00 0.00 H new ATOM 0 HA GLU A 15 -13.370 5.944 13.845 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -14.048 3.361 15.257 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -13.921 4.846 16.179 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -15.569 5.837 14.428 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -15.871 4.172 13.973 1.00 0.00 H new ATOM 211 N ASP A 16 -10.908 4.059 14.835 1.00 0.00 N ATOM 212 CA ASP A 16 -9.596 4.064 15.470 1.00 0.00 C ATOM 213 C ASP A 16 -8.553 4.704 14.559 1.00 0.00 C ATOM 214 O ASP A 16 -7.804 5.586 14.979 1.00 0.00 O ATOM 215 CB ASP A 16 -9.173 2.638 15.828 1.00 0.00 C ATOM 216 CG ASP A 16 -8.626 2.533 17.238 1.00 0.00 C ATOM 217 OD1 ASP A 16 -7.712 3.311 17.580 1.00 0.00 O ATOM 218 OD2 ASP A 16 -9.113 1.670 18.000 1.00 0.00 O ATOM 0 H ASP A 16 -11.129 3.201 14.330 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.665 4.654 16.384 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -10.029 1.971 15.723 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -8.416 2.299 15.121 1.00 0.00 H new ATOM 223 N VAL A 17 -8.510 4.253 13.310 1.00 0.00 N ATOM 224 CA VAL A 17 -7.559 4.780 12.338 1.00 0.00 C ATOM 225 C VAL A 17 -7.749 6.281 12.143 1.00 0.00 C ATOM 226 O VAL A 17 -6.796 7.006 11.861 1.00 0.00 O ATOM 227 CB VAL A 17 -7.698 4.074 10.976 1.00 0.00 C ATOM 228 CG1 VAL A 17 -6.711 4.652 9.973 1.00 0.00 C ATOM 229 CG2 VAL A 17 -7.497 2.574 11.132 1.00 0.00 C ATOM 0 H VAL A 17 -9.123 3.523 12.947 1.00 0.00 H new ATOM 0 HA VAL A 17 -6.562 4.591 12.735 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.706 4.245 10.597 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.823 4.141 9.017 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -6.907 5.716 9.842 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.695 4.513 10.341 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.599 2.090 10.160 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.502 2.380 11.532 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -8.247 2.176 11.816 1.00 0.00 H new ATOM 239 N VAL A 18 -8.987 6.740 12.296 1.00 0.00 N ATOM 240 CA VAL A 18 -9.303 8.155 12.138 1.00 0.00 C ATOM 241 C VAL A 18 -9.005 8.930 13.417 1.00 0.00 C ATOM 242 O VAL A 18 -9.759 9.822 13.802 1.00 0.00 O ATOM 243 CB VAL A 18 -10.782 8.360 11.758 1.00 0.00 C ATOM 244 CG1 VAL A 18 -11.679 8.142 12.966 1.00 0.00 C ATOM 245 CG2 VAL A 18 -10.992 9.747 11.170 1.00 0.00 C ATOM 0 H VAL A 18 -9.788 6.153 12.529 1.00 0.00 H new ATOM 0 HA VAL A 18 -8.673 8.533 11.333 1.00 0.00 H new ATOM 0 HB VAL A 18 -11.050 7.624 11.000 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -12.720 8.291 12.678 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -11.548 7.126 13.338 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -11.414 8.852 13.749 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.042 9.876 10.907 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -10.707 10.500 11.904 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.378 9.860 10.277 1.00 0.00 H new ATOM 255 N ASN A 19 -7.901 8.583 14.070 1.00 0.00 N ATOM 256 CA ASN A 19 -7.503 9.246 15.305 1.00 0.00 C ATOM 257 C ASN A 19 -6.047 8.944 15.641 1.00 0.00 C ATOM 258 O ASN A 19 -5.333 9.794 16.175 1.00 0.00 O ATOM 259 CB ASN A 19 -8.406 8.805 16.459 1.00 0.00 C ATOM 260 CG ASN A 19 -8.465 9.832 17.573 1.00 0.00 C ATOM 261 OD1 ASN A 19 -7.872 9.648 18.636 1.00 0.00 O ATOM 262 ND2 ASN A 19 -9.184 10.923 17.334 1.00 0.00 N ATOM 0 H ASN A 19 -7.266 7.846 13.764 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.608 10.321 15.160 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.412 8.625 16.081 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.042 7.859 16.860 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.261 11.649 18.046 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.659 11.034 16.438 1.00 0.00 H new ATOM 269 N GLN A 20 -5.612 7.729 15.323 1.00 0.00 N ATOM 270 CA GLN A 20 -4.239 7.314 15.591 1.00 0.00 C ATOM 271 C GLN A 20 -3.266 8.461 15.339 1.00 0.00 C ATOM 272 O GLN A 20 -2.424 8.770 16.183 1.00 0.00 O ATOM 273 CB GLN A 20 -3.868 6.113 14.720 1.00 0.00 C ATOM 274 CG GLN A 20 -4.227 4.775 15.345 1.00 0.00 C ATOM 275 CD GLN A 20 -4.055 3.616 14.383 1.00 0.00 C ATOM 276 OE1 GLN A 20 -3.836 3.815 13.187 1.00 0.00 O ATOM 277 NE2 GLN A 20 -4.153 2.397 14.900 1.00 0.00 N ATOM 0 H GLN A 20 -6.190 7.015 14.880 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.170 7.027 16.640 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.373 6.202 13.758 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.797 6.136 14.521 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -3.602 4.609 16.223 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.260 4.805 15.690 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.335 2.279 15.897 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.046 1.579 14.301 1.00 0.00 H new ATOM 286 N SER A 21 -3.386 9.087 14.173 1.00 0.00 N ATOM 287 CA SER A 21 -2.513 10.197 13.807 1.00 0.00 C ATOM 288 C SER A 21 -3.292 11.509 13.765 1.00 0.00 C ATOM 289 O SER A 21 -4.491 11.523 13.488 1.00 0.00 O ATOM 290 CB SER A 21 -1.859 9.934 12.449 1.00 0.00 C ATOM 291 OG SER A 21 -0.575 9.355 12.605 1.00 0.00 O ATOM 0 H SER A 21 -4.079 8.845 13.465 1.00 0.00 H new ATOM 0 HA SER A 21 -1.735 10.281 14.566 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.492 9.270 11.860 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.775 10.869 11.895 1.00 0.00 H new ATOM 0 HG SER A 21 0.075 9.850 12.064 1.00 0.00 H new ATOM 297 N SER A 22 -2.599 12.609 14.041 1.00 0.00 N ATOM 298 CA SER A 22 -3.225 13.927 14.039 1.00 0.00 C ATOM 299 C SER A 22 -4.032 14.142 12.762 1.00 0.00 C ATOM 300 O SER A 22 -3.701 13.628 11.694 1.00 0.00 O ATOM 301 CB SER A 22 -2.162 15.019 14.174 1.00 0.00 C ATOM 302 OG SER A 22 -1.550 14.979 15.451 1.00 0.00 O ATOM 0 H SER A 22 -1.605 12.614 14.269 1.00 0.00 H new ATOM 0 HA SER A 22 -3.903 13.982 14.891 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.405 14.892 13.400 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.618 15.996 14.016 1.00 0.00 H new ATOM 0 HG SER A 22 -0.873 15.685 15.512 1.00 0.00 H new ATOM 308 N PRO A 23 -5.118 14.922 12.874 1.00 0.00 N ATOM 309 CA PRO A 23 -5.996 15.224 11.740 1.00 0.00 C ATOM 310 C PRO A 23 -5.327 16.135 10.716 1.00 0.00 C ATOM 311 O PRO A 23 -5.685 16.132 9.538 1.00 0.00 O ATOM 312 CB PRO A 23 -7.185 15.934 12.391 1.00 0.00 C ATOM 313 CG PRO A 23 -6.635 16.521 13.646 1.00 0.00 C ATOM 314 CD PRO A 23 -5.571 15.568 14.116 1.00 0.00 C ATOM 0 HA PRO A 23 -6.270 14.326 11.186 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -7.591 16.706 11.738 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -7.995 15.236 12.602 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.219 17.512 13.464 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.416 16.636 14.398 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.756 16.091 14.617 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.967 14.841 14.825 1.00 0.00 H new ATOM 322 N LYS A 24 -4.352 16.915 11.172 1.00 0.00 N ATOM 323 CA LYS A 24 -3.630 17.830 10.296 1.00 0.00 C ATOM 324 C LYS A 24 -2.677 17.070 9.380 1.00 0.00 C ATOM 325 O LYS A 24 -2.577 17.364 8.191 1.00 0.00 O ATOM 326 CB LYS A 24 -2.850 18.853 11.125 1.00 0.00 C ATOM 327 CG LYS A 24 -3.725 19.931 11.741 1.00 0.00 C ATOM 328 CD LYS A 24 -4.280 20.870 10.684 1.00 0.00 C ATOM 329 CE LYS A 24 -5.096 21.993 11.307 1.00 0.00 C ATOM 330 NZ LYS A 24 -5.464 23.033 10.308 1.00 0.00 N ATOM 0 H LYS A 24 -4.044 16.931 12.144 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.360 18.352 9.678 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.316 18.333 11.920 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.099 19.325 10.492 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.548 19.466 12.284 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.145 20.501 12.467 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.459 21.293 10.105 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.904 20.308 9.989 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.002 21.580 11.751 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.525 22.451 12.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.019 23.780 10.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.600 23.446 9.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.031 22.601 9.550 1.00 0.00 H new ATOM 344 N ASN A 25 -1.980 16.087 9.944 1.00 0.00 N ATOM 345 CA ASN A 25 -1.036 15.283 9.176 1.00 0.00 C ATOM 346 C ASN A 25 -1.681 13.982 8.710 1.00 0.00 C ATOM 347 O ASN A 25 -1.840 13.042 9.490 1.00 0.00 O ATOM 348 CB ASN A 25 0.206 14.978 10.017 1.00 0.00 C ATOM 349 CG ASN A 25 0.877 13.681 9.606 1.00 0.00 C ATOM 350 OD1 ASN A 25 0.453 12.578 10.214 1.00 0.00 O flip ATOM 351 ND2 ASN A 25 1.765 13.671 8.754 1.00 0.00 N flip ATOM 0 H ASN A 25 -2.051 15.829 10.928 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.741 15.855 8.296 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.917 15.798 9.921 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.075 14.921 11.069 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.059 14.543 8.313 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.207 12.791 8.489 1.00 0.00 H new ATOM 358 N CYS A 26 -2.052 13.935 7.436 1.00 0.00 N ATOM 359 CA CYS A 26 -2.680 12.748 6.865 1.00 0.00 C ATOM 360 C CYS A 26 -1.752 12.070 5.864 1.00 0.00 C ATOM 361 O CYS A 26 -1.600 12.526 4.731 1.00 0.00 O ATOM 362 CB CYS A 26 -3.998 13.121 6.185 1.00 0.00 C ATOM 363 SG CYS A 26 -4.610 14.768 6.615 1.00 0.00 S ATOM 0 H CYS A 26 -1.929 14.705 6.778 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.883 12.049 7.676 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.866 13.065 5.105 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.754 12.383 6.452 1.00 0.00 H new ATOM 0 HG CYS A 26 -4.884 14.811 7.885 1.00 0.00 H new ATOM 369 N THR A 27 -1.129 10.975 6.291 1.00 0.00 N ATOM 370 CA THR A 27 -0.212 10.234 5.433 1.00 0.00 C ATOM 371 C THR A 27 -0.543 8.746 5.432 1.00 0.00 C ATOM 372 O THR A 27 -0.996 8.199 6.437 1.00 0.00 O ATOM 373 CB THR A 27 1.250 10.423 5.878 1.00 0.00 C ATOM 374 OG1 THR A 27 1.459 11.771 6.313 1.00 0.00 O ATOM 375 CG2 THR A 27 2.208 10.097 4.741 1.00 0.00 C ATOM 0 H THR A 27 -1.243 10.582 7.225 1.00 0.00 H new ATOM 0 HA THR A 27 -0.331 10.631 4.425 1.00 0.00 H new ATOM 0 HB THR A 27 1.447 9.740 6.705 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.343 11.847 6.728 1.00 0.00 H new ATOM 0 HG21 THR A 27 3.235 10.238 5.079 1.00 0.00 H new ATOM 0 HG22 THR A 27 2.066 9.061 4.432 1.00 0.00 H new ATOM 0 HG23 THR A 27 2.010 10.758 3.897 1.00 0.00 H new ATOM 383 N VAL A 28 -0.313 8.094 4.296 1.00 0.00 N ATOM 384 CA VAL A 28 -0.585 6.668 4.164 1.00 0.00 C ATOM 385 C VAL A 28 0.667 5.907 3.739 1.00 0.00 C ATOM 386 O VAL A 28 1.108 6.006 2.594 1.00 0.00 O ATOM 387 CB VAL A 28 -1.705 6.402 3.142 1.00 0.00 C ATOM 388 CG1 VAL A 28 -1.823 4.913 2.854 1.00 0.00 C ATOM 389 CG2 VAL A 28 -3.027 6.963 3.644 1.00 0.00 C ATOM 0 H VAL A 28 0.061 8.531 3.454 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.907 6.315 5.144 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.451 6.908 2.211 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.620 4.745 2.130 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.880 4.545 2.449 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.053 4.381 3.777 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.808 6.766 2.910 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.289 6.487 4.589 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.932 8.038 3.794 1.00 0.00 H new ATOM 399 N TYR A 29 1.235 5.147 4.669 1.00 0.00 N ATOM 400 CA TYR A 29 2.437 4.371 4.392 1.00 0.00 C ATOM 401 C TYR A 29 2.081 3.002 3.817 1.00 0.00 C ATOM 402 O TYR A 29 1.567 2.134 4.524 1.00 0.00 O ATOM 403 CB TYR A 29 3.265 4.201 5.667 1.00 0.00 C ATOM 404 CG TYR A 29 4.376 3.184 5.536 1.00 0.00 C ATOM 405 CD1 TYR A 29 4.128 1.828 5.710 1.00 0.00 C ATOM 406 CD2 TYR A 29 5.674 3.578 5.236 1.00 0.00 C ATOM 407 CE1 TYR A 29 5.140 0.896 5.593 1.00 0.00 C ATOM 408 CE2 TYR A 29 6.693 2.653 5.115 1.00 0.00 C ATOM 409 CZ TYR A 29 6.421 1.313 5.294 1.00 0.00 C ATOM 410 OH TYR A 29 7.432 0.386 5.174 1.00 0.00 O ATOM 0 H TYR A 29 0.882 5.052 5.621 1.00 0.00 H new ATOM 0 HA TYR A 29 3.027 4.914 3.653 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.696 5.164 5.942 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.605 3.903 6.482 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.126 1.497 5.941 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.890 4.627 5.095 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.930 -0.154 5.735 1.00 0.00 H new ATOM 0 HE2 TYR A 29 7.696 2.977 4.882 1.00 0.00 H new ATOM 0 HH TYR A 29 8.272 0.844 4.960 1.00 0.00 H new ATOM 420 N CYS A 30 2.359 2.818 2.531 1.00 0.00 N ATOM 421 CA CYS A 30 2.068 1.557 1.859 1.00 0.00 C ATOM 422 C CYS A 30 3.344 0.747 1.648 1.00 0.00 C ATOM 423 O CYS A 30 4.201 1.118 0.847 1.00 0.00 O ATOM 424 CB CYS A 30 1.385 1.815 0.516 1.00 0.00 C ATOM 425 SG CYS A 30 0.071 0.640 0.118 1.00 0.00 S ATOM 0 H CYS A 30 2.785 3.526 1.933 1.00 0.00 H new ATOM 0 HA CYS A 30 1.395 0.982 2.495 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.968 2.822 0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.136 1.784 -0.273 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.901 1.262 -0.480 1.00 0.00 H new ATOM 431 N GLY A 31 3.463 -0.361 2.373 1.00 0.00 N ATOM 432 CA GLY A 31 4.638 -1.204 2.252 1.00 0.00 C ATOM 433 C GLY A 31 4.285 -2.659 2.013 1.00 0.00 C ATOM 434 O GLY A 31 3.420 -3.214 2.689 1.00 0.00 O ATOM 0 H GLY A 31 2.767 -0.690 3.042 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.257 -0.844 1.430 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.235 -1.123 3.160 1.00 0.00 H new ATOM 438 N GLY A 32 4.956 -3.278 1.046 1.00 0.00 N ATOM 439 CA GLY A 32 4.693 -4.671 0.736 1.00 0.00 C ATOM 440 C GLY A 32 5.241 -5.077 -0.618 1.00 0.00 C ATOM 441 O GLY A 32 5.967 -6.064 -0.730 1.00 0.00 O ATOM 0 H GLY A 32 5.677 -2.840 0.472 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.135 -5.301 1.507 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.618 -4.848 0.757 1.00 0.00 H new ATOM 445 N ILE A 33 4.893 -4.313 -1.649 1.00 0.00 N ATOM 446 CA ILE A 33 5.355 -4.600 -3.001 1.00 0.00 C ATOM 447 C ILE A 33 6.873 -4.502 -3.096 1.00 0.00 C ATOM 448 O ILE A 33 7.496 -3.686 -2.417 1.00 0.00 O ATOM 449 CB ILE A 33 4.724 -3.639 -4.027 1.00 0.00 C ATOM 450 CG1 ILE A 33 3.204 -3.593 -3.848 1.00 0.00 C ATOM 451 CG2 ILE A 33 5.084 -4.064 -5.442 1.00 0.00 C ATOM 452 CD1 ILE A 33 2.647 -2.189 -3.765 1.00 0.00 C ATOM 0 H ILE A 33 4.293 -3.491 -1.573 1.00 0.00 H new ATOM 0 HA ILE A 33 5.045 -5.619 -3.231 1.00 0.00 H new ATOM 0 HB ILE A 33 5.121 -2.638 -3.858 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.732 -4.113 -4.681 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.937 -4.135 -2.941 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.631 -3.375 -6.155 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.167 -4.050 -5.562 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.712 -5.072 -5.625 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.565 -2.234 -3.639 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.091 -1.671 -2.915 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.883 -1.649 -4.682 1.00 0.00 H new ATOM 464 N ALA A 34 7.463 -5.337 -3.945 1.00 0.00 N ATOM 465 CA ALA A 34 8.908 -5.342 -4.131 1.00 0.00 C ATOM 466 C ALA A 34 9.270 -5.429 -5.610 1.00 0.00 C ATOM 467 O ALA A 34 10.216 -4.787 -6.066 1.00 0.00 O ATOM 468 CB ALA A 34 9.536 -6.495 -3.363 1.00 0.00 C ATOM 0 H ALA A 34 6.962 -6.019 -4.515 1.00 0.00 H new ATOM 0 HA ALA A 34 9.303 -4.404 -3.741 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.616 -6.486 -3.512 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.315 -6.388 -2.301 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.128 -7.439 -3.725 1.00 0.00 H new ATOM 474 N SER A 35 8.513 -6.229 -6.353 1.00 0.00 N ATOM 475 CA SER A 35 8.757 -6.405 -7.780 1.00 0.00 C ATOM 476 C SER A 35 7.598 -5.849 -8.602 1.00 0.00 C ATOM 477 O SER A 35 7.395 -6.238 -9.751 1.00 0.00 O ATOM 478 CB SER A 35 8.965 -7.885 -8.105 1.00 0.00 C ATOM 479 OG SER A 35 10.306 -8.141 -8.484 1.00 0.00 O ATOM 0 H SER A 35 7.725 -6.766 -5.991 1.00 0.00 H new ATOM 0 HA SER A 35 9.661 -5.854 -8.040 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.708 -8.491 -7.236 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.293 -8.181 -8.911 1.00 0.00 H new ATOM 0 HG SER A 35 10.413 -9.094 -8.685 1.00 0.00 H new ATOM 485 N GLY A 36 6.839 -4.937 -8.003 1.00 0.00 N ATOM 486 CA GLY A 36 5.709 -4.342 -8.693 1.00 0.00 C ATOM 487 C GLY A 36 5.308 -3.005 -8.103 1.00 0.00 C ATOM 488 O GLY A 36 4.120 -2.725 -7.933 1.00 0.00 O ATOM 0 H GLY A 36 6.986 -4.599 -7.052 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.958 -4.211 -9.746 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.860 -5.024 -8.649 1.00 0.00 H new ATOM 492 N LEU A 37 6.298 -2.179 -7.786 1.00 0.00 N ATOM 493 CA LEU A 37 6.042 -0.864 -7.209 1.00 0.00 C ATOM 494 C LEU A 37 6.136 0.226 -8.273 1.00 0.00 C ATOM 495 O LEU A 37 7.227 0.578 -8.723 1.00 0.00 O ATOM 496 CB LEU A 37 7.035 -0.578 -6.081 1.00 0.00 C ATOM 497 CG LEU A 37 6.448 0.034 -4.809 1.00 0.00 C ATOM 498 CD1 LEU A 37 7.512 0.813 -4.051 1.00 0.00 C ATOM 499 CD2 LEU A 37 5.266 0.931 -5.146 1.00 0.00 C ATOM 0 H LEU A 37 7.286 -2.396 -7.919 1.00 0.00 H new ATOM 0 HA LEU A 37 5.030 -0.864 -6.803 1.00 0.00 H new ATOM 0 HB2 LEU A 37 7.531 -1.511 -5.816 1.00 0.00 H new ATOM 0 HB3 LEU A 37 7.804 0.094 -6.462 1.00 0.00 H new ATOM 0 HG LEU A 37 6.094 -0.774 -4.169 1.00 0.00 H new ATOM 0 HD11 LEU A 37 7.076 1.241 -3.149 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.327 0.143 -3.777 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.897 1.613 -4.683 1.00 0.00 H new ATOM 0 HD21 LEU A 37 4.860 1.358 -4.229 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.595 1.734 -5.806 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.495 0.344 -5.645 1.00 0.00 H new ATOM 511 N THR A 38 4.985 0.759 -8.671 1.00 0.00 N ATOM 512 CA THR A 38 4.937 1.808 -9.680 1.00 0.00 C ATOM 513 C THR A 38 3.865 2.841 -9.349 1.00 0.00 C ATOM 514 O THR A 38 2.717 2.492 -9.071 1.00 0.00 O ATOM 515 CB THR A 38 4.660 1.229 -11.080 1.00 0.00 C ATOM 516 OG1 THR A 38 3.614 0.254 -11.009 1.00 0.00 O ATOM 517 CG2 THR A 38 5.915 0.593 -11.659 1.00 0.00 C ATOM 0 H THR A 38 4.073 0.480 -8.309 1.00 0.00 H new ATOM 0 HA THR A 38 5.915 2.290 -9.681 1.00 0.00 H new ATOM 0 HB THR A 38 4.351 2.045 -11.733 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.443 -0.108 -11.904 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.696 0.191 -12.648 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.700 1.345 -11.739 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.249 -0.213 -11.005 1.00 0.00 H new ATOM 525 N ASP A 39 4.246 4.114 -9.381 1.00 0.00 N ATOM 526 CA ASP A 39 3.316 5.198 -9.086 1.00 0.00 C ATOM 527 C ASP A 39 1.923 4.877 -9.615 1.00 0.00 C ATOM 528 O ASP A 39 0.926 5.056 -8.914 1.00 0.00 O ATOM 529 CB ASP A 39 3.817 6.508 -9.695 1.00 0.00 C ATOM 530 CG ASP A 39 3.176 6.806 -11.036 1.00 0.00 C ATOM 531 OD1 ASP A 39 1.945 7.007 -11.072 1.00 0.00 O ATOM 532 OD2 ASP A 39 3.906 6.836 -12.049 1.00 0.00 O ATOM 0 H ASP A 39 5.192 4.420 -9.608 1.00 0.00 H new ATOM 0 HA ASP A 39 3.257 5.309 -8.003 1.00 0.00 H new ATOM 0 HB2 ASP A 39 3.610 7.328 -9.007 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.899 6.459 -9.816 1.00 0.00 H new ATOM 537 N GLN A 40 1.859 4.404 -10.855 1.00 0.00 N ATOM 538 CA GLN A 40 0.587 4.060 -11.478 1.00 0.00 C ATOM 539 C GLN A 40 -0.223 3.128 -10.583 1.00 0.00 C ATOM 540 O GLN A 40 -1.426 3.317 -10.400 1.00 0.00 O ATOM 541 CB GLN A 40 0.822 3.403 -12.840 1.00 0.00 C ATOM 542 CG GLN A 40 -0.437 3.279 -13.681 1.00 0.00 C ATOM 543 CD GLN A 40 -0.166 3.434 -15.164 1.00 0.00 C ATOM 544 OE1 GLN A 40 -0.238 4.535 -15.709 1.00 0.00 O ATOM 545 NE2 GLN A 40 0.148 2.327 -15.827 1.00 0.00 N ATOM 0 H GLN A 40 2.674 4.250 -11.449 1.00 0.00 H new ATOM 0 HA GLN A 40 0.021 4.980 -11.620 1.00 0.00 H new ATOM 0 HB2 GLN A 40 1.561 3.984 -13.391 1.00 0.00 H new ATOM 0 HB3 GLN A 40 1.246 2.411 -12.687 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.896 2.307 -13.499 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.156 4.035 -13.366 1.00 0.00 H new ATOM 0 HE21 GLN A 40 0.196 1.435 -15.335 1.00 0.00 H new ATOM 0 HE22 GLN A 40 0.341 2.369 -16.828 1.00 0.00 H new ATOM 554 N LEU A 41 0.443 2.121 -10.029 1.00 0.00 N ATOM 555 CA LEU A 41 -0.215 1.158 -9.154 1.00 0.00 C ATOM 556 C LEU A 41 -0.816 1.852 -7.936 1.00 0.00 C ATOM 557 O LEU A 41 -2.032 1.856 -7.749 1.00 0.00 O ATOM 558 CB LEU A 41 0.778 0.085 -8.706 1.00 0.00 C ATOM 559 CG LEU A 41 0.200 -1.060 -7.874 1.00 0.00 C ATOM 560 CD1 LEU A 41 -0.770 -1.886 -8.705 1.00 0.00 C ATOM 561 CD2 LEU A 41 1.315 -1.937 -7.324 1.00 0.00 C ATOM 0 H LEU A 41 1.439 1.950 -10.170 1.00 0.00 H new ATOM 0 HA LEU A 41 -1.022 0.686 -9.715 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.249 -0.339 -9.593 1.00 0.00 H new ATOM 0 HB3 LEU A 41 1.566 0.567 -8.127 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.346 -0.633 -7.033 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.172 -2.696 -8.097 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.587 -1.251 -9.049 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.248 -2.303 -9.566 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.884 -2.746 -6.735 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.890 -2.356 -8.150 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.971 -1.338 -6.693 1.00 0.00 H new ATOM 573 N MET A 42 0.045 2.440 -7.111 1.00 0.00 N ATOM 574 CA MET A 42 -0.402 3.140 -5.913 1.00 0.00 C ATOM 575 C MET A 42 -1.474 4.170 -6.253 1.00 0.00 C ATOM 576 O MET A 42 -2.390 4.409 -5.466 1.00 0.00 O ATOM 577 CB MET A 42 0.781 3.824 -5.225 1.00 0.00 C ATOM 578 CG MET A 42 1.743 2.853 -4.562 1.00 0.00 C ATOM 579 SD MET A 42 0.945 1.829 -3.312 1.00 0.00 S ATOM 580 CE MET A 42 0.683 0.314 -4.232 1.00 0.00 C ATOM 0 H MET A 42 1.055 2.445 -7.251 1.00 0.00 H new ATOM 0 HA MET A 42 -0.833 2.406 -5.233 1.00 0.00 H new ATOM 0 HB2 MET A 42 1.325 4.417 -5.960 1.00 0.00 H new ATOM 0 HB3 MET A 42 0.403 4.517 -4.474 1.00 0.00 H new ATOM 0 HG2 MET A 42 2.187 2.211 -5.323 1.00 0.00 H new ATOM 0 HG3 MET A 42 2.558 3.412 -4.102 1.00 0.00 H new ATOM 0 HE1 MET A 42 0.448 -0.495 -3.541 1.00 0.00 H new ATOM 0 HE2 MET A 42 -0.145 0.449 -4.927 1.00 0.00 H new ATOM 0 HE3 MET A 42 1.587 0.065 -4.788 1.00 0.00 H new ATOM 590 N ARG A 43 -1.352 4.779 -7.428 1.00 0.00 N ATOM 591 CA ARG A 43 -2.309 5.784 -7.871 1.00 0.00 C ATOM 592 C ARG A 43 -3.671 5.154 -8.149 1.00 0.00 C ATOM 593 O ARG A 43 -4.700 5.652 -7.695 1.00 0.00 O ATOM 594 CB ARG A 43 -1.795 6.490 -9.127 1.00 0.00 C ATOM 595 CG ARG A 43 -2.404 7.866 -9.344 1.00 0.00 C ATOM 596 CD ARG A 43 -1.817 8.548 -10.571 1.00 0.00 C ATOM 597 NE ARG A 43 -2.506 8.156 -11.798 1.00 0.00 N ATOM 598 CZ ARG A 43 -2.245 8.686 -12.988 1.00 0.00 C ATOM 599 NH1 ARG A 43 -1.316 9.622 -13.111 1.00 0.00 N ATOM 600 NH2 ARG A 43 -2.915 8.276 -14.058 1.00 0.00 N ATOM 0 H ARG A 43 -0.599 4.593 -8.090 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.424 6.517 -7.072 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.711 6.588 -9.061 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -2.006 5.867 -9.996 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.484 7.773 -9.460 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.230 8.485 -8.464 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.880 9.629 -10.450 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.759 8.298 -10.654 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.226 7.436 -11.738 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -0.799 9.938 -12.291 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.118 10.027 -14.026 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.630 7.554 -13.966 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.715 8.683 -14.972 1.00 0.00 H new ATOM 614 N GLN A 44 -3.666 4.057 -8.901 1.00 0.00 N ATOM 615 CA GLN A 44 -4.901 3.360 -9.240 1.00 0.00 C ATOM 616 C GLN A 44 -5.474 2.642 -8.023 1.00 0.00 C ATOM 617 O GLN A 44 -6.681 2.416 -7.932 1.00 0.00 O ATOM 618 CB GLN A 44 -4.652 2.357 -10.369 1.00 0.00 C ATOM 619 CG GLN A 44 -5.891 2.047 -11.191 1.00 0.00 C ATOM 620 CD GLN A 44 -5.675 0.904 -12.164 1.00 0.00 C ATOM 621 OE1 GLN A 44 -5.236 1.111 -13.296 1.00 0.00 O ATOM 622 NE2 GLN A 44 -5.982 -0.311 -11.727 1.00 0.00 N ATOM 0 H GLN A 44 -2.822 3.633 -9.286 1.00 0.00 H new ATOM 0 HA GLN A 44 -5.626 4.102 -9.575 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -3.878 2.749 -11.028 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.268 1.430 -9.942 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.714 1.798 -10.521 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.188 2.938 -11.744 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.343 -0.437 -10.781 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.857 -1.119 -12.337 1.00 0.00 H new ATOM 631 N THR A 45 -4.599 2.283 -7.088 1.00 0.00 N ATOM 632 CA THR A 45 -5.018 1.589 -5.877 1.00 0.00 C ATOM 633 C THR A 45 -5.752 2.530 -4.930 1.00 0.00 C ATOM 634 O THR A 45 -6.804 2.186 -4.388 1.00 0.00 O ATOM 635 CB THR A 45 -3.814 0.972 -5.139 1.00 0.00 C ATOM 636 OG1 THR A 45 -3.372 -0.207 -5.820 1.00 0.00 O ATOM 637 CG2 THR A 45 -4.178 0.629 -3.702 1.00 0.00 C ATOM 0 H THR A 45 -3.596 2.462 -7.147 1.00 0.00 H new ATOM 0 HA THR A 45 -5.693 0.791 -6.187 1.00 0.00 H new ATOM 0 HB THR A 45 -3.008 1.706 -5.127 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.827 0.047 -6.594 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.313 0.195 -3.201 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.484 1.535 -3.178 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.998 -0.089 -3.696 1.00 0.00 H new ATOM 645 N PHE A 46 -5.193 3.719 -4.733 1.00 0.00 N ATOM 646 CA PHE A 46 -5.796 4.711 -3.850 1.00 0.00 C ATOM 647 C PHE A 46 -6.672 5.680 -4.638 1.00 0.00 C ATOM 648 O PHE A 46 -7.467 6.424 -4.063 1.00 0.00 O ATOM 649 CB PHE A 46 -4.710 5.483 -3.099 1.00 0.00 C ATOM 650 CG PHE A 46 -3.959 4.647 -2.102 1.00 0.00 C ATOM 651 CD1 PHE A 46 -4.593 4.156 -0.972 1.00 0.00 C ATOM 652 CD2 PHE A 46 -2.620 4.350 -2.297 1.00 0.00 C ATOM 653 CE1 PHE A 46 -3.904 3.386 -0.053 1.00 0.00 C ATOM 654 CE2 PHE A 46 -1.926 3.581 -1.381 1.00 0.00 C ATOM 655 CZ PHE A 46 -2.570 3.097 -0.259 1.00 0.00 C ATOM 0 H PHE A 46 -4.323 4.019 -5.173 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.423 4.186 -3.130 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.004 5.895 -3.820 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.167 6.327 -2.582 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.637 4.377 -0.807 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -2.113 4.723 -3.174 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.409 3.011 0.825 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -0.881 3.359 -1.543 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.031 2.493 0.456 1.00 0.00 H new ATOM 665 N SER A 47 -6.521 5.665 -5.958 1.00 0.00 N ATOM 666 CA SER A 47 -7.296 6.545 -6.826 1.00 0.00 C ATOM 667 C SER A 47 -8.740 6.646 -6.348 1.00 0.00 C ATOM 668 O SER A 47 -9.234 7.721 -6.007 1.00 0.00 O ATOM 669 CB SER A 47 -7.258 6.036 -8.269 1.00 0.00 C ATOM 670 OG SER A 47 -6.435 6.857 -9.078 1.00 0.00 O ATOM 0 H SER A 47 -5.870 5.054 -6.450 1.00 0.00 H new ATOM 0 HA SER A 47 -6.849 7.538 -6.787 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.885 5.012 -8.287 1.00 0.00 H new ATOM 0 HB3 SER A 47 -8.269 6.014 -8.677 1.00 0.00 H new ATOM 0 HG SER A 47 -5.516 6.837 -8.737 1.00 0.00 H new ATOM 676 N PRO A 48 -9.436 5.500 -6.321 1.00 0.00 N ATOM 677 CA PRO A 48 -10.834 5.432 -5.887 1.00 0.00 C ATOM 678 C PRO A 48 -10.987 5.673 -4.389 1.00 0.00 C ATOM 679 O PRO A 48 -11.827 6.466 -3.961 1.00 0.00 O ATOM 680 CB PRO A 48 -11.247 4.002 -6.243 1.00 0.00 C ATOM 681 CG PRO A 48 -9.973 3.229 -6.242 1.00 0.00 C ATOM 682 CD PRO A 48 -8.910 4.181 -6.714 1.00 0.00 C ATOM 0 HA PRO A 48 -11.447 6.198 -6.363 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -11.954 3.601 -5.516 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -11.734 3.961 -7.217 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -9.745 2.854 -5.244 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -10.042 2.363 -6.901 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -7.948 3.975 -6.244 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -8.759 4.113 -7.791 1.00 0.00 H new ATOM 690 N PHE A 49 -10.172 4.986 -3.597 1.00 0.00 N ATOM 691 CA PHE A 49 -10.217 5.126 -2.146 1.00 0.00 C ATOM 692 C PHE A 49 -10.439 6.582 -1.746 1.00 0.00 C ATOM 693 O PHE A 49 -11.028 6.869 -0.705 1.00 0.00 O ATOM 694 CB PHE A 49 -8.922 4.605 -1.521 1.00 0.00 C ATOM 695 CG PHE A 49 -8.999 3.170 -1.089 1.00 0.00 C ATOM 696 CD1 PHE A 49 -9.966 2.754 -0.189 1.00 0.00 C ATOM 697 CD2 PHE A 49 -8.104 2.234 -1.584 1.00 0.00 C ATOM 698 CE1 PHE A 49 -10.039 1.432 0.211 1.00 0.00 C ATOM 699 CE2 PHE A 49 -8.172 0.911 -1.189 1.00 0.00 C ATOM 700 CZ PHE A 49 -9.142 0.510 -0.291 1.00 0.00 C ATOM 0 H PHE A 49 -9.472 4.326 -3.935 1.00 0.00 H new ATOM 0 HA PHE A 49 -11.054 4.534 -1.775 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -8.111 4.716 -2.240 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -8.670 5.222 -0.659 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -10.671 3.470 0.205 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -7.344 2.542 -2.287 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -10.797 1.121 0.915 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -7.468 0.192 -1.582 1.00 0.00 H new ATOM 0 HZ PHE A 49 -9.199 -0.523 0.018 1.00 0.00 H new ATOM 710 N GLY A 50 -9.962 7.498 -2.583 1.00 0.00 N ATOM 711 CA GLY A 50 -10.117 8.913 -2.302 1.00 0.00 C ATOM 712 C GLY A 50 -9.304 9.784 -3.238 1.00 0.00 C ATOM 713 O GLY A 50 -9.267 9.541 -4.444 1.00 0.00 O ATOM 0 H GLY A 50 -9.471 7.285 -3.451 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -11.170 9.183 -2.383 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -9.815 9.111 -1.273 1.00 0.00 H new ATOM 717 N GLN A 51 -8.653 10.801 -2.683 1.00 0.00 N ATOM 718 CA GLN A 51 -7.839 11.712 -3.480 1.00 0.00 C ATOM 719 C GLN A 51 -6.374 11.640 -3.061 1.00 0.00 C ATOM 720 O GLN A 51 -6.064 11.439 -1.887 1.00 0.00 O ATOM 721 CB GLN A 51 -8.353 13.146 -3.337 1.00 0.00 C ATOM 722 CG GLN A 51 -8.765 13.779 -4.656 1.00 0.00 C ATOM 723 CD GLN A 51 -9.065 15.259 -4.524 1.00 0.00 C ATOM 724 OE1 GLN A 51 -8.435 15.965 -3.736 1.00 0.00 O ATOM 725 NE2 GLN A 51 -10.032 15.738 -5.298 1.00 0.00 N ATOM 0 H GLN A 51 -8.673 11.015 -1.686 1.00 0.00 H new ATOM 0 HA GLN A 51 -7.915 11.409 -4.524 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -9.206 13.151 -2.659 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -7.577 13.757 -2.877 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -7.969 13.637 -5.387 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -9.646 13.266 -5.041 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -10.528 15.117 -5.937 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -10.278 16.727 -5.253 1.00 0.00 H new ATOM 734 N ILE A 52 -5.479 11.805 -4.029 1.00 0.00 N ATOM 735 CA ILE A 52 -4.047 11.759 -3.761 1.00 0.00 C ATOM 736 C ILE A 52 -3.369 13.061 -4.174 1.00 0.00 C ATOM 737 O ILE A 52 -3.682 13.631 -5.218 1.00 0.00 O ATOM 738 CB ILE A 52 -3.374 10.586 -4.496 1.00 0.00 C ATOM 739 CG1 ILE A 52 -4.134 9.285 -4.231 1.00 0.00 C ATOM 740 CG2 ILE A 52 -1.922 10.453 -4.063 1.00 0.00 C ATOM 741 CD1 ILE A 52 -3.918 8.232 -5.294 1.00 0.00 C ATOM 0 H ILE A 52 -5.720 11.972 -5.006 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.931 11.617 -2.687 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.398 10.787 -5.567 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.826 8.884 -3.266 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -5.199 9.504 -4.159 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -1.460 9.619 -4.591 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.387 11.373 -4.298 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -1.878 10.271 -2.989 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.487 7.337 -5.041 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -4.253 8.614 -6.258 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -2.858 7.984 -5.351 1.00 0.00 H new ATOM 753 N MET A 53 -2.436 13.524 -3.348 1.00 0.00 N ATOM 754 CA MET A 53 -1.710 14.757 -3.630 1.00 0.00 C ATOM 755 C MET A 53 -0.276 14.459 -4.055 1.00 0.00 C ATOM 756 O MET A 53 0.228 15.036 -5.019 1.00 0.00 O ATOM 757 CB MET A 53 -1.711 15.667 -2.399 1.00 0.00 C ATOM 758 CG MET A 53 -3.039 15.688 -1.660 1.00 0.00 C ATOM 759 SD MET A 53 -4.454 15.562 -2.770 1.00 0.00 S ATOM 760 CE MET A 53 -4.919 17.285 -2.923 1.00 0.00 C ATOM 0 H MET A 53 -2.165 13.064 -2.479 1.00 0.00 H new ATOM 0 HA MET A 53 -2.215 15.267 -4.451 1.00 0.00 H new ATOM 0 HB2 MET A 53 -0.929 15.339 -1.714 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.460 16.682 -2.707 1.00 0.00 H new ATOM 0 HG2 MET A 53 -3.067 14.864 -0.947 1.00 0.00 H new ATOM 0 HG3 MET A 53 -3.115 16.610 -1.084 1.00 0.00 H new ATOM 0 HE1 MET A 53 -5.939 17.354 -3.301 1.00 0.00 H new ATOM 0 HE2 MET A 53 -4.860 17.766 -1.947 1.00 0.00 H new ATOM 0 HE3 MET A 53 -4.241 17.785 -3.615 1.00 0.00 H new ATOM 770 N GLU A 54 0.376 13.555 -3.331 1.00 0.00 N ATOM 771 CA GLU A 54 1.752 13.182 -3.634 1.00 0.00 C ATOM 772 C GLU A 54 1.957 11.679 -3.472 1.00 0.00 C ATOM 773 O GLU A 54 1.454 11.071 -2.526 1.00 0.00 O ATOM 774 CB GLU A 54 2.721 13.941 -2.725 1.00 0.00 C ATOM 775 CG GLU A 54 4.170 13.514 -2.889 1.00 0.00 C ATOM 776 CD GLU A 54 4.717 12.816 -1.659 1.00 0.00 C ATOM 777 OE1 GLU A 54 3.970 12.026 -1.044 1.00 0.00 O ATOM 778 OE2 GLU A 54 5.891 13.060 -1.312 1.00 0.00 O ATOM 0 H GLU A 54 -0.027 13.068 -2.531 1.00 0.00 H new ATOM 0 HA GLU A 54 1.954 13.449 -4.672 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.640 15.008 -2.932 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.423 13.794 -1.687 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.253 12.847 -3.747 1.00 0.00 H new ATOM 0 HG3 GLU A 54 4.781 14.391 -3.106 1.00 0.00 H new ATOM 785 N ILE A 55 2.699 11.085 -4.401 1.00 0.00 N ATOM 786 CA ILE A 55 2.970 9.654 -4.362 1.00 0.00 C ATOM 787 C ILE A 55 4.461 9.373 -4.519 1.00 0.00 C ATOM 788 O ILE A 55 5.082 9.790 -5.497 1.00 0.00 O ATOM 789 CB ILE A 55 2.199 8.904 -5.465 1.00 0.00 C ATOM 790 CG1 ILE A 55 0.692 9.047 -5.250 1.00 0.00 C ATOM 791 CG2 ILE A 55 2.600 7.437 -5.487 1.00 0.00 C ATOM 792 CD1 ILE A 55 -0.136 8.196 -6.188 1.00 0.00 C ATOM 0 H ILE A 55 3.123 11.573 -5.190 1.00 0.00 H new ATOM 0 HA ILE A 55 2.635 9.296 -3.389 1.00 0.00 H new ATOM 0 HB ILE A 55 2.453 9.344 -6.429 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.453 8.777 -4.221 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.412 10.093 -5.379 1.00 0.00 H new ATOM 0 HG21 ILE A 55 2.047 6.920 -6.271 1.00 0.00 H new ATOM 0 HG22 ILE A 55 3.669 7.355 -5.683 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.372 6.983 -4.523 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -1.195 8.348 -5.978 1.00 0.00 H new ATOM 0 HD12 ILE A 55 0.074 8.481 -7.219 1.00 0.00 H new ATOM 0 HD13 ILE A 55 0.115 7.145 -6.043 1.00 0.00 H new ATOM 804 N ARG A 56 5.028 8.662 -3.550 1.00 0.00 N ATOM 805 CA ARG A 56 6.447 8.324 -3.581 1.00 0.00 C ATOM 806 C ARG A 56 6.647 6.815 -3.485 1.00 0.00 C ATOM 807 O ARG A 56 6.505 6.226 -2.413 1.00 0.00 O ATOM 808 CB ARG A 56 7.184 9.022 -2.436 1.00 0.00 C ATOM 809 CG ARG A 56 8.221 10.029 -2.904 1.00 0.00 C ATOM 810 CD ARG A 56 9.590 9.387 -3.061 1.00 0.00 C ATOM 811 NE ARG A 56 10.375 10.023 -4.116 1.00 0.00 N ATOM 812 CZ ARG A 56 10.231 9.747 -5.407 1.00 0.00 C ATOM 813 NH1 ARG A 56 9.336 8.851 -5.802 1.00 0.00 N ATOM 814 NH2 ARG A 56 10.982 10.368 -6.307 1.00 0.00 N ATOM 0 H ARG A 56 4.528 8.309 -2.734 1.00 0.00 H new ATOM 0 HA ARG A 56 6.857 8.668 -4.530 1.00 0.00 H new ATOM 0 HB2 ARG A 56 6.456 9.530 -1.803 1.00 0.00 H new ATOM 0 HB3 ARG A 56 7.674 8.269 -1.818 1.00 0.00 H new ATOM 0 HG2 ARG A 56 7.908 10.459 -3.856 1.00 0.00 H new ATOM 0 HG3 ARG A 56 8.282 10.849 -2.188 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.131 9.452 -2.117 1.00 0.00 H new ATOM 0 HD3 ARG A 56 9.470 8.328 -3.287 1.00 0.00 H new ATOM 0 HE ARG A 56 11.072 10.717 -3.846 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.756 8.372 -5.113 1.00 0.00 H new ATOM 0 HH12 ARG A 56 9.228 8.641 -6.794 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.671 11.058 -6.008 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.871 10.155 -7.298 1.00 0.00 H new ATOM 828 N VAL A 57 6.980 6.194 -4.613 1.00 0.00 N ATOM 829 CA VAL A 57 7.203 4.754 -4.657 1.00 0.00 C ATOM 830 C VAL A 57 8.685 4.423 -4.519 1.00 0.00 C ATOM 831 O VAL A 57 9.508 4.869 -5.318 1.00 0.00 O ATOM 832 CB VAL A 57 6.668 4.144 -5.966 1.00 0.00 C ATOM 833 CG1 VAL A 57 5.240 4.595 -6.222 1.00 0.00 C ATOM 834 CG2 VAL A 57 7.572 4.516 -7.133 1.00 0.00 C ATOM 0 H VAL A 57 7.101 6.667 -5.509 1.00 0.00 H new ATOM 0 HA VAL A 57 6.660 4.322 -3.817 1.00 0.00 H new ATOM 0 HB VAL A 57 6.667 3.058 -5.867 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.880 4.153 -7.151 1.00 0.00 H new ATOM 0 HG12 VAL A 57 4.604 4.274 -5.397 1.00 0.00 H new ATOM 0 HG13 VAL A 57 5.210 5.682 -6.301 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.180 4.077 -8.051 1.00 0.00 H new ATOM 0 HG22 VAL A 57 7.606 5.601 -7.235 1.00 0.00 H new ATOM 0 HG23 VAL A 57 8.577 4.137 -6.950 1.00 0.00 H new ATOM 844 N PHE A 58 9.017 3.634 -3.503 1.00 0.00 N ATOM 845 CA PHE A 58 10.401 3.241 -3.261 1.00 0.00 C ATOM 846 C PHE A 58 10.612 1.765 -3.585 1.00 0.00 C ATOM 847 O PHE A 58 10.577 0.901 -2.710 1.00 0.00 O ATOM 848 CB PHE A 58 10.784 3.515 -1.806 1.00 0.00 C ATOM 849 CG PHE A 58 11.062 4.964 -1.521 1.00 0.00 C ATOM 850 CD1 PHE A 58 10.025 5.839 -1.240 1.00 0.00 C ATOM 851 CD2 PHE A 58 12.359 5.450 -1.534 1.00 0.00 C ATOM 852 CE1 PHE A 58 10.278 7.173 -0.979 1.00 0.00 C ATOM 853 CE2 PHE A 58 12.618 6.782 -1.273 1.00 0.00 C ATOM 854 CZ PHE A 58 11.576 7.645 -0.994 1.00 0.00 C ATOM 0 H PHE A 58 8.347 3.254 -2.834 1.00 0.00 H new ATOM 0 HA PHE A 58 11.040 3.833 -3.916 1.00 0.00 H new ATOM 0 HB2 PHE A 58 9.978 3.173 -1.156 1.00 0.00 H new ATOM 0 HB3 PHE A 58 11.667 2.928 -1.554 1.00 0.00 H new ATOM 0 HD1 PHE A 58 9.008 5.475 -1.225 1.00 0.00 H new ATOM 0 HD2 PHE A 58 13.178 4.780 -1.751 1.00 0.00 H new ATOM 0 HE1 PHE A 58 9.461 7.846 -0.763 1.00 0.00 H new ATOM 0 HE2 PHE A 58 13.634 7.148 -1.287 1.00 0.00 H new ATOM 0 HZ PHE A 58 11.776 8.686 -0.788 1.00 0.00 H new ATOM 864 N PRO A 59 10.836 1.469 -4.874 1.00 0.00 N ATOM 865 CA PRO A 59 11.056 0.099 -5.345 1.00 0.00 C ATOM 866 C PRO A 59 12.396 -0.465 -4.882 1.00 0.00 C ATOM 867 O PRO A 59 12.727 -1.614 -5.166 1.00 0.00 O ATOM 868 CB PRO A 59 11.034 0.239 -6.870 1.00 0.00 C ATOM 869 CG PRO A 59 11.432 1.652 -7.126 1.00 0.00 C ATOM 870 CD PRO A 59 10.891 2.450 -5.972 1.00 0.00 C ATOM 0 HA PRO A 59 10.307 -0.590 -4.956 1.00 0.00 H new ATOM 0 HB2 PRO A 59 11.726 -0.459 -7.342 1.00 0.00 H new ATOM 0 HB3 PRO A 59 10.044 0.027 -7.273 1.00 0.00 H new ATOM 0 HG2 PRO A 59 12.516 1.746 -7.192 1.00 0.00 H new ATOM 0 HG3 PRO A 59 11.023 2.007 -8.072 1.00 0.00 H new ATOM 0 HD2 PRO A 59 11.539 3.292 -5.727 1.00 0.00 H new ATOM 0 HD3 PRO A 59 9.906 2.860 -6.194 1.00 0.00 H new ATOM 878 N GLU A 60 13.161 0.354 -4.166 1.00 0.00 N ATOM 879 CA GLU A 60 14.465 -0.064 -3.665 1.00 0.00 C ATOM 880 C GLU A 60 14.373 -0.492 -2.202 1.00 0.00 C ATOM 881 O GLU A 60 15.178 -1.292 -1.726 1.00 0.00 O ATOM 882 CB GLU A 60 15.481 1.070 -3.813 1.00 0.00 C ATOM 883 CG GLU A 60 15.122 2.070 -4.900 1.00 0.00 C ATOM 884 CD GLU A 60 16.337 2.560 -5.664 1.00 0.00 C ATOM 885 OE1 GLU A 60 17.345 1.825 -5.713 1.00 0.00 O ATOM 886 OE2 GLU A 60 16.278 3.679 -6.215 1.00 0.00 O ATOM 0 H GLU A 60 12.900 1.309 -3.920 1.00 0.00 H new ATOM 0 HA GLU A 60 14.797 -0.918 -4.256 1.00 0.00 H new ATOM 0 HB2 GLU A 60 15.568 1.595 -2.862 1.00 0.00 H new ATOM 0 HB3 GLU A 60 16.460 0.643 -4.032 1.00 0.00 H new ATOM 0 HG2 GLU A 60 14.421 1.609 -5.596 1.00 0.00 H new ATOM 0 HG3 GLU A 60 14.612 2.922 -4.451 1.00 0.00 H new ATOM 893 N LYS A 61 13.387 0.048 -1.495 1.00 0.00 N ATOM 894 CA LYS A 61 13.188 -0.276 -0.088 1.00 0.00 C ATOM 895 C LYS A 61 12.001 -1.217 0.091 1.00 0.00 C ATOM 896 O LYS A 61 11.986 -2.047 1.000 1.00 0.00 O ATOM 897 CB LYS A 61 12.966 1.002 0.726 1.00 0.00 C ATOM 898 CG LYS A 61 14.034 2.058 0.502 1.00 0.00 C ATOM 899 CD LYS A 61 15.338 1.685 1.187 1.00 0.00 C ATOM 900 CE LYS A 61 15.571 2.523 2.436 1.00 0.00 C ATOM 901 NZ LYS A 61 16.672 1.973 3.275 1.00 0.00 N ATOM 0 H LYS A 61 12.712 0.713 -1.874 1.00 0.00 H new ATOM 0 HA LYS A 61 14.086 -0.778 0.273 1.00 0.00 H new ATOM 0 HB2 LYS A 61 11.993 1.421 0.470 1.00 0.00 H new ATOM 0 HB3 LYS A 61 12.935 0.747 1.785 1.00 0.00 H new ATOM 0 HG2 LYS A 61 14.206 2.182 -0.567 1.00 0.00 H new ATOM 0 HG3 LYS A 61 13.684 3.018 0.882 1.00 0.00 H new ATOM 0 HD2 LYS A 61 15.321 0.628 1.454 1.00 0.00 H new ATOM 0 HD3 LYS A 61 16.167 1.825 0.494 1.00 0.00 H new ATOM 0 HE2 LYS A 61 15.811 3.546 2.147 1.00 0.00 H new ATOM 0 HE3 LYS A 61 14.653 2.564 3.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 16.800 2.571 4.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 16.432 1.006 3.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 17.554 1.957 2.724 1.00 0.00 H new ATOM 915 N GLY A 62 11.008 -1.084 -0.783 1.00 0.00 N ATOM 916 CA GLY A 62 9.832 -1.930 -0.704 1.00 0.00 C ATOM 917 C GLY A 62 8.663 -1.237 -0.033 1.00 0.00 C ATOM 918 O GLY A 62 7.791 -1.890 0.541 1.00 0.00 O ATOM 0 H GLY A 62 10.997 -0.405 -1.544 1.00 0.00 H new ATOM 0 HA2 GLY A 62 9.541 -2.236 -1.709 1.00 0.00 H new ATOM 0 HA3 GLY A 62 10.078 -2.838 -0.153 1.00 0.00 H new ATOM 922 N TYR A 63 8.645 0.089 -0.103 1.00 0.00 N ATOM 923 CA TYR A 63 7.575 0.872 0.507 1.00 0.00 C ATOM 924 C TYR A 63 7.204 2.064 -0.370 1.00 0.00 C ATOM 925 O TYR A 63 7.923 2.406 -1.308 1.00 0.00 O ATOM 926 CB TYR A 63 7.998 1.358 1.895 1.00 0.00 C ATOM 927 CG TYR A 63 8.895 2.574 1.863 1.00 0.00 C ATOM 928 CD1 TYR A 63 8.370 3.844 1.653 1.00 0.00 C ATOM 929 CD2 TYR A 63 10.267 2.455 2.045 1.00 0.00 C ATOM 930 CE1 TYR A 63 9.186 4.958 1.622 1.00 0.00 C ATOM 931 CE2 TYR A 63 11.091 3.564 2.018 1.00 0.00 C ATOM 932 CZ TYR A 63 10.545 4.813 1.806 1.00 0.00 C ATOM 933 OH TYR A 63 11.361 5.921 1.778 1.00 0.00 O ATOM 0 H TYR A 63 9.358 0.645 -0.575 1.00 0.00 H new ATOM 0 HA TYR A 63 6.700 0.230 0.605 1.00 0.00 H new ATOM 0 HB2 TYR A 63 7.106 1.590 2.477 1.00 0.00 H new ATOM 0 HB3 TYR A 63 8.515 0.549 2.412 1.00 0.00 H new ATOM 0 HD1 TYR A 63 7.306 3.962 1.512 1.00 0.00 H new ATOM 0 HD2 TYR A 63 10.697 1.478 2.211 1.00 0.00 H new ATOM 0 HE1 TYR A 63 8.762 5.937 1.455 1.00 0.00 H new ATOM 0 HE2 TYR A 63 12.156 3.454 2.162 1.00 0.00 H new ATOM 0 HH TYR A 63 11.282 6.364 0.907 1.00 0.00 H new ATOM 943 N SER A 64 6.075 2.692 -0.056 1.00 0.00 N ATOM 944 CA SER A 64 5.606 3.844 -0.817 1.00 0.00 C ATOM 945 C SER A 64 4.919 4.855 0.097 1.00 0.00 C ATOM 946 O SER A 64 4.558 4.539 1.232 1.00 0.00 O ATOM 947 CB SER A 64 4.642 3.397 -1.917 1.00 0.00 C ATOM 948 OG SER A 64 3.938 4.502 -2.458 1.00 0.00 O ATOM 0 H SER A 64 5.469 2.423 0.719 1.00 0.00 H new ATOM 0 HA SER A 64 6.471 4.323 -1.275 1.00 0.00 H new ATOM 0 HB2 SER A 64 5.197 2.893 -2.708 1.00 0.00 H new ATOM 0 HB3 SER A 64 3.934 2.673 -1.513 1.00 0.00 H new ATOM 0 HG SER A 64 2.997 4.454 -2.189 1.00 0.00 H new ATOM 954 N PHE A 65 4.742 6.073 -0.405 1.00 0.00 N ATOM 955 CA PHE A 65 4.100 7.132 0.366 1.00 0.00 C ATOM 956 C PHE A 65 2.879 7.675 -0.371 1.00 0.00 C ATOM 957 O PHE A 65 2.928 7.928 -1.574 1.00 0.00 O ATOM 958 CB PHE A 65 5.091 8.264 0.640 1.00 0.00 C ATOM 959 CG PHE A 65 5.942 8.034 1.856 1.00 0.00 C ATOM 960 CD1 PHE A 65 5.363 7.718 3.074 1.00 0.00 C ATOM 961 CD2 PHE A 65 7.322 8.134 1.781 1.00 0.00 C ATOM 962 CE1 PHE A 65 6.143 7.505 4.196 1.00 0.00 C ATOM 963 CE2 PHE A 65 8.108 7.921 2.898 1.00 0.00 C ATOM 964 CZ PHE A 65 7.518 7.607 4.107 1.00 0.00 C ATOM 0 H PHE A 65 5.034 6.351 -1.342 1.00 0.00 H new ATOM 0 HA PHE A 65 3.771 6.710 1.316 1.00 0.00 H new ATOM 0 HB2 PHE A 65 5.738 8.388 -0.228 1.00 0.00 H new ATOM 0 HB3 PHE A 65 4.540 9.197 0.763 1.00 0.00 H new ATOM 0 HD1 PHE A 65 4.289 7.637 3.148 1.00 0.00 H new ATOM 0 HD2 PHE A 65 7.789 8.381 0.839 1.00 0.00 H new ATOM 0 HE1 PHE A 65 5.678 7.260 5.140 1.00 0.00 H new ATOM 0 HE2 PHE A 65 9.183 8.000 2.826 1.00 0.00 H new ATOM 0 HZ PHE A 65 8.130 7.442 4.981 1.00 0.00 H new ATOM 974 N VAL A 66 1.785 7.854 0.362 1.00 0.00 N ATOM 975 CA VAL A 66 0.551 8.368 -0.220 1.00 0.00 C ATOM 976 C VAL A 66 -0.143 9.338 0.730 1.00 0.00 C ATOM 977 O VAL A 66 -0.743 8.928 1.724 1.00 0.00 O ATOM 978 CB VAL A 66 -0.423 7.227 -0.571 1.00 0.00 C ATOM 979 CG1 VAL A 66 -1.663 7.777 -1.260 1.00 0.00 C ATOM 980 CG2 VAL A 66 0.266 6.189 -1.445 1.00 0.00 C ATOM 0 H VAL A 66 1.728 7.651 1.360 1.00 0.00 H new ATOM 0 HA VAL A 66 0.828 8.894 -1.134 1.00 0.00 H new ATOM 0 HB VAL A 66 -0.735 6.741 0.353 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -2.340 6.957 -1.501 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -2.166 8.480 -0.596 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -1.373 8.289 -2.178 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -0.436 5.390 -1.684 1.00 0.00 H new ATOM 0 HG22 VAL A 66 0.608 6.659 -2.367 1.00 0.00 H new ATOM 0 HG23 VAL A 66 1.121 5.773 -0.911 1.00 0.00 H new ATOM 990 N ARG A 67 -0.056 10.627 0.417 1.00 0.00 N ATOM 991 CA ARG A 67 -0.675 11.656 1.244 1.00 0.00 C ATOM 992 C ARG A 67 -2.077 11.988 0.742 1.00 0.00 C ATOM 993 O ARG A 67 -2.299 12.134 -0.461 1.00 0.00 O ATOM 994 CB ARG A 67 0.188 12.920 1.252 1.00 0.00 C ATOM 995 CG ARG A 67 1.328 12.873 2.255 1.00 0.00 C ATOM 996 CD ARG A 67 2.609 12.359 1.618 1.00 0.00 C ATOM 997 NE ARG A 67 3.568 13.433 1.373 1.00 0.00 N ATOM 998 CZ ARG A 67 4.868 13.230 1.187 1.00 0.00 C ATOM 999 NH1 ARG A 67 5.361 12.000 1.217 1.00 0.00 N ATOM 1000 NH2 ARG A 67 5.676 14.259 0.969 1.00 0.00 N ATOM 0 H ARG A 67 0.436 10.983 -0.402 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.754 11.271 2.261 1.00 0.00 H new ATOM 0 HB2 ARG A 67 0.599 13.075 0.255 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.444 13.780 1.473 1.00 0.00 H new ATOM 0 HG2 ARG A 67 1.497 13.870 2.662 1.00 0.00 H new ATOM 0 HG3 ARG A 67 1.052 12.230 3.091 1.00 0.00 H new ATOM 0 HD2 ARG A 67 3.062 11.610 2.268 1.00 0.00 H new ATOM 0 HD3 ARG A 67 2.372 11.863 0.677 1.00 0.00 H new ATOM 0 HE ARG A 67 3.221 14.392 1.343 1.00 0.00 H new ATOM 0 HH11 ARG A 67 4.742 11.206 1.383 1.00 0.00 H new ATOM 0 HH12 ARG A 67 6.359 11.847 1.074 1.00 0.00 H new ATOM 0 HH21 ARG A 67 5.300 15.207 0.944 1.00 0.00 H new ATOM 0 HH22 ARG A 67 6.674 14.103 0.826 1.00 0.00 H new ATOM 1014 N PHE A 68 -3.021 12.105 1.669 1.00 0.00 N ATOM 1015 CA PHE A 68 -4.401 12.417 1.321 1.00 0.00 C ATOM 1016 C PHE A 68 -4.778 13.818 1.795 1.00 0.00 C ATOM 1017 O PHE A 68 -4.286 14.293 2.819 1.00 0.00 O ATOM 1018 CB PHE A 68 -5.350 11.387 1.935 1.00 0.00 C ATOM 1019 CG PHE A 68 -5.325 10.057 1.237 1.00 0.00 C ATOM 1020 CD1 PHE A 68 -4.302 9.153 1.477 1.00 0.00 C ATOM 1021 CD2 PHE A 68 -6.322 9.712 0.339 1.00 0.00 C ATOM 1022 CE1 PHE A 68 -4.275 7.929 0.837 1.00 0.00 C ATOM 1023 CE2 PHE A 68 -6.300 8.488 -0.305 1.00 0.00 C ATOM 1024 CZ PHE A 68 -5.275 7.596 -0.057 1.00 0.00 C ATOM 0 H PHE A 68 -2.855 11.988 2.669 1.00 0.00 H new ATOM 0 HA PHE A 68 -4.492 12.383 0.235 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -5.088 11.243 2.983 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -6.366 11.781 1.912 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -3.517 9.409 2.173 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -7.125 10.406 0.140 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -3.473 7.233 1.035 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -7.084 8.230 -1.001 1.00 0.00 H new ATOM 0 HZ PHE A 68 -5.255 6.641 -0.560 1.00 0.00 H new ATOM 1034 N SER A 69 -5.654 14.475 1.042 1.00 0.00 N ATOM 1035 CA SER A 69 -6.095 15.824 1.382 1.00 0.00 C ATOM 1036 C SER A 69 -7.253 15.782 2.374 1.00 0.00 C ATOM 1037 O SER A 69 -7.835 16.814 2.710 1.00 0.00 O ATOM 1038 CB SER A 69 -6.517 16.579 0.120 1.00 0.00 C ATOM 1039 OG SER A 69 -6.224 17.960 0.230 1.00 0.00 O ATOM 0 H SER A 69 -6.073 14.096 0.193 1.00 0.00 H new ATOM 0 HA SER A 69 -5.259 16.347 1.847 1.00 0.00 H new ATOM 0 HB2 SER A 69 -6.002 16.163 -0.746 1.00 0.00 H new ATOM 0 HB3 SER A 69 -7.585 16.443 -0.049 1.00 0.00 H new ATOM 0 HG SER A 69 -6.586 18.305 1.073 1.00 0.00 H new ATOM 1045 N THR A 70 -7.582 14.582 2.841 1.00 0.00 N ATOM 1046 CA THR A 70 -8.671 14.405 3.794 1.00 0.00 C ATOM 1047 C THR A 70 -8.408 13.218 4.714 1.00 0.00 C ATOM 1048 O THR A 70 -8.536 12.063 4.306 1.00 0.00 O ATOM 1049 CB THR A 70 -10.017 14.195 3.076 1.00 0.00 C ATOM 1050 OG1 THR A 70 -9.858 13.266 1.998 1.00 0.00 O ATOM 1051 CG2 THR A 70 -10.557 15.513 2.541 1.00 0.00 C ATOM 0 H THR A 70 -7.110 13.718 2.575 1.00 0.00 H new ATOM 0 HA THR A 70 -8.723 15.317 4.388 1.00 0.00 H new ATOM 0 HB THR A 70 -10.729 13.795 3.797 1.00 0.00 H new ATOM 0 HG1 THR A 70 -10.719 13.137 1.548 1.00 0.00 H new ATOM 0 HG21 THR A 70 -11.508 15.339 2.038 1.00 0.00 H new ATOM 0 HG22 THR A 70 -10.705 16.208 3.368 1.00 0.00 H new ATOM 0 HG23 THR A 70 -9.845 15.938 1.833 1.00 0.00 H new ATOM 1059 N HIS A 71 -8.040 13.509 5.958 1.00 0.00 N ATOM 1060 CA HIS A 71 -7.761 12.465 6.937 1.00 0.00 C ATOM 1061 C HIS A 71 -8.762 11.320 6.810 1.00 0.00 C ATOM 1062 O HIS A 71 -8.421 10.159 7.037 1.00 0.00 O ATOM 1063 CB HIS A 71 -7.803 13.040 8.353 1.00 0.00 C ATOM 1064 CG HIS A 71 -7.100 12.189 9.366 1.00 0.00 C ATOM 1065 ND1 HIS A 71 -7.587 11.427 10.372 1.00 0.00 N flip ATOM 1066 CD2 HIS A 71 -5.728 12.057 9.415 1.00 0.00 C flip ATOM 1067 CE1 HIS A 71 -6.512 10.852 11.004 1.00 0.00 C flip ATOM 1068 NE2 HIS A 71 -5.402 11.248 10.408 1.00 0.00 N flip ATOM 0 H HIS A 71 -7.928 14.459 6.312 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.762 12.075 6.741 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -7.351 14.032 8.347 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -8.843 13.165 8.655 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -5.030 12.539 8.747 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -6.566 10.184 11.851 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -4.454 10.976 10.670 1.00 0.00 H new ATOM 1076 N GLU A 72 -9.995 11.655 6.448 1.00 0.00 N ATOM 1077 CA GLU A 72 -11.044 10.654 6.292 1.00 0.00 C ATOM 1078 C GLU A 72 -10.636 9.592 5.276 1.00 0.00 C ATOM 1079 O GLU A 72 -10.499 8.416 5.612 1.00 0.00 O ATOM 1080 CB GLU A 72 -12.352 11.318 5.857 1.00 0.00 C ATOM 1081 CG GLU A 72 -13.102 11.991 6.994 1.00 0.00 C ATOM 1082 CD GLU A 72 -13.929 13.173 6.529 1.00 0.00 C ATOM 1083 OE1 GLU A 72 -14.843 12.971 5.703 1.00 0.00 O ATOM 1084 OE2 GLU A 72 -13.661 14.303 6.992 1.00 0.00 O ATOM 0 H GLU A 72 -10.293 12.612 6.257 1.00 0.00 H new ATOM 0 HA GLU A 72 -11.195 10.169 7.256 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -12.135 12.059 5.088 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -12.997 10.566 5.402 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -13.755 11.263 7.475 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -12.388 12.326 7.747 1.00 0.00 H new ATOM 1091 N SER A 73 -10.445 10.016 4.031 1.00 0.00 N ATOM 1092 CA SER A 73 -10.058 9.101 2.963 1.00 0.00 C ATOM 1093 C SER A 73 -8.905 8.205 3.407 1.00 0.00 C ATOM 1094 O SER A 73 -9.047 6.986 3.487 1.00 0.00 O ATOM 1095 CB SER A 73 -9.656 9.884 1.712 1.00 0.00 C ATOM 1096 OG SER A 73 -10.798 10.380 1.033 1.00 0.00 O ATOM 0 H SER A 73 -10.552 10.987 3.737 1.00 0.00 H new ATOM 0 HA SER A 73 -10.917 8.471 2.729 1.00 0.00 H new ATOM 0 HB2 SER A 73 -9.006 10.713 1.991 1.00 0.00 H new ATOM 0 HB3 SER A 73 -9.083 9.240 1.045 1.00 0.00 H new ATOM 0 HG SER A 73 -10.515 10.878 0.238 1.00 0.00 H new ATOM 1102 N ALA A 74 -7.763 8.820 3.695 1.00 0.00 N ATOM 1103 CA ALA A 74 -6.586 8.080 4.133 1.00 0.00 C ATOM 1104 C ALA A 74 -6.963 6.986 5.126 1.00 0.00 C ATOM 1105 O ALA A 74 -6.416 5.885 5.089 1.00 0.00 O ATOM 1106 CB ALA A 74 -5.566 9.027 4.750 1.00 0.00 C ATOM 0 H ALA A 74 -7.628 9.829 3.633 1.00 0.00 H new ATOM 0 HA ALA A 74 -6.141 7.604 3.259 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.692 8.461 5.073 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -5.265 9.769 4.011 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -6.010 9.530 5.609 1.00 0.00 H new ATOM 1112 N ALA A 75 -7.901 7.298 6.014 1.00 0.00 N ATOM 1113 CA ALA A 75 -8.352 6.341 7.017 1.00 0.00 C ATOM 1114 C ALA A 75 -9.094 5.176 6.369 1.00 0.00 C ATOM 1115 O ALA A 75 -8.892 4.018 6.736 1.00 0.00 O ATOM 1116 CB ALA A 75 -9.240 7.030 8.042 1.00 0.00 C ATOM 0 H ALA A 75 -8.363 8.206 6.059 1.00 0.00 H new ATOM 0 HA ALA A 75 -7.474 5.942 7.524 1.00 0.00 H new ATOM 0 HB1 ALA A 75 -9.570 6.304 8.785 1.00 0.00 H new ATOM 0 HB2 ALA A 75 -8.679 7.824 8.535 1.00 0.00 H new ATOM 0 HB3 ALA A 75 -10.109 7.457 7.542 1.00 0.00 H new ATOM 1122 N HIS A 76 -9.953 5.490 5.405 1.00 0.00 N ATOM 1123 CA HIS A 76 -10.725 4.469 4.707 1.00 0.00 C ATOM 1124 C HIS A 76 -9.807 3.528 3.934 1.00 0.00 C ATOM 1125 O HIS A 76 -9.941 2.308 4.017 1.00 0.00 O ATOM 1126 CB HIS A 76 -11.727 5.121 3.753 1.00 0.00 C ATOM 1127 CG HIS A 76 -12.912 5.719 4.446 1.00 0.00 C ATOM 1128 ND1 HIS A 76 -13.724 5.002 5.300 1.00 0.00 N ATOM 1129 CD2 HIS A 76 -13.421 6.972 4.410 1.00 0.00 C ATOM 1130 CE1 HIS A 76 -14.682 5.790 5.758 1.00 0.00 C ATOM 1131 NE2 HIS A 76 -14.520 6.991 5.232 1.00 0.00 N ATOM 0 H HIS A 76 -10.132 6.443 5.089 1.00 0.00 H new ATOM 0 HA HIS A 76 -11.269 3.887 5.451 1.00 0.00 H new ATOM 0 HB2 HIS A 76 -11.220 5.899 3.182 1.00 0.00 H new ATOM 0 HB3 HIS A 76 -12.073 4.375 3.037 1.00 0.00 H new ATOM 0 HD2 HIS A 76 -13.034 7.804 3.840 1.00 0.00 H new ATOM 0 HE1 HIS A 76 -15.464 5.501 6.445 1.00 0.00 H new ATOM 0 HE2 HIS A 76 -15.115 7.801 5.408 1.00 0.00 H new ATOM 1139 N ALA A 77 -8.875 4.104 3.181 1.00 0.00 N ATOM 1140 CA ALA A 77 -7.934 3.316 2.395 1.00 0.00 C ATOM 1141 C ALA A 77 -7.040 2.470 3.295 1.00 0.00 C ATOM 1142 O ALA A 77 -6.643 1.364 2.926 1.00 0.00 O ATOM 1143 CB ALA A 77 -7.090 4.227 1.515 1.00 0.00 C ATOM 0 H ALA A 77 -8.752 5.113 3.099 1.00 0.00 H new ATOM 0 HA ALA A 77 -8.506 2.641 1.758 1.00 0.00 H new ATOM 0 HB1 ALA A 77 -6.391 3.626 0.933 1.00 0.00 H new ATOM 0 HB2 ALA A 77 -7.739 4.784 0.839 1.00 0.00 H new ATOM 0 HB3 ALA A 77 -6.534 4.925 2.141 1.00 0.00 H new ATOM 1149 N ILE A 78 -6.726 2.996 4.473 1.00 0.00 N ATOM 1150 CA ILE A 78 -5.879 2.287 5.424 1.00 0.00 C ATOM 1151 C ILE A 78 -6.597 1.071 5.999 1.00 0.00 C ATOM 1152 O ILE A 78 -6.120 -0.057 5.881 1.00 0.00 O ATOM 1153 CB ILE A 78 -5.442 3.205 6.581 1.00 0.00 C ATOM 1154 CG1 ILE A 78 -4.363 4.182 6.105 1.00 0.00 C ATOM 1155 CG2 ILE A 78 -4.935 2.377 7.752 1.00 0.00 C ATOM 1156 CD1 ILE A 78 -4.151 5.350 7.043 1.00 0.00 C ATOM 0 H ILE A 78 -7.045 3.911 4.792 1.00 0.00 H new ATOM 0 HA ILE A 78 -4.995 1.959 4.877 1.00 0.00 H new ATOM 0 HB ILE A 78 -6.305 3.780 6.916 1.00 0.00 H new ATOM 0 HG12 ILE A 78 -3.422 3.644 5.989 1.00 0.00 H new ATOM 0 HG13 ILE A 78 -4.636 4.562 5.121 1.00 0.00 H new ATOM 0 HG21 ILE A 78 -4.630 3.040 8.561 1.00 0.00 H new ATOM 0 HG22 ILE A 78 -5.729 1.718 8.103 1.00 0.00 H new ATOM 0 HG23 ILE A 78 -4.082 1.779 7.432 1.00 0.00 H new ATOM 0 HD11 ILE A 78 -3.373 6.001 6.644 1.00 0.00 H new ATOM 0 HD12 ILE A 78 -5.080 5.912 7.140 1.00 0.00 H new ATOM 0 HD13 ILE A 78 -3.847 4.980 8.022 1.00 0.00 H new ATOM 1168 N VAL A 79 -7.748 1.309 6.622 1.00 0.00 N ATOM 1169 CA VAL A 79 -8.534 0.233 7.213 1.00 0.00 C ATOM 1170 C VAL A 79 -8.702 -0.925 6.236 1.00 0.00 C ATOM 1171 O VAL A 79 -8.760 -2.087 6.639 1.00 0.00 O ATOM 1172 CB VAL A 79 -9.926 0.729 7.649 1.00 0.00 C ATOM 1173 CG1 VAL A 79 -9.805 1.708 8.806 1.00 0.00 C ATOM 1174 CG2 VAL A 79 -10.655 1.364 6.475 1.00 0.00 C ATOM 0 H VAL A 79 -8.156 2.238 6.730 1.00 0.00 H new ATOM 0 HA VAL A 79 -7.988 -0.113 8.091 1.00 0.00 H new ATOM 0 HB VAL A 79 -10.509 -0.127 7.989 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -10.798 2.048 9.101 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -9.325 1.215 9.651 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -9.205 2.564 8.497 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -11.637 1.709 6.800 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -10.078 2.210 6.103 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -10.774 0.628 5.680 1.00 0.00 H new ATOM 1184 N SER A 80 -8.778 -0.602 4.949 1.00 0.00 N ATOM 1185 CA SER A 80 -8.942 -1.615 3.914 1.00 0.00 C ATOM 1186 C SER A 80 -7.587 -2.139 3.446 1.00 0.00 C ATOM 1187 O SER A 80 -7.241 -3.296 3.680 1.00 0.00 O ATOM 1188 CB SER A 80 -9.717 -1.041 2.727 1.00 0.00 C ATOM 1189 OG SER A 80 -11.112 -1.242 2.883 1.00 0.00 O ATOM 0 H SER A 80 -8.729 0.354 4.598 1.00 0.00 H new ATOM 0 HA SER A 80 -9.506 -2.445 4.340 1.00 0.00 H new ATOM 0 HB2 SER A 80 -9.508 0.025 2.633 1.00 0.00 H new ATOM 0 HB3 SER A 80 -9.379 -1.514 1.805 1.00 0.00 H new ATOM 0 HG SER A 80 -11.585 -0.865 2.112 1.00 0.00 H new ATOM 1195 N VAL A 81 -6.824 -1.276 2.782 1.00 0.00 N ATOM 1196 CA VAL A 81 -5.507 -1.649 2.281 1.00 0.00 C ATOM 1197 C VAL A 81 -4.683 -2.340 3.362 1.00 0.00 C ATOM 1198 O VAL A 81 -3.769 -3.108 3.065 1.00 0.00 O ATOM 1199 CB VAL A 81 -4.733 -0.420 1.768 1.00 0.00 C ATOM 1200 CG1 VAL A 81 -3.316 -0.809 1.370 1.00 0.00 C ATOM 1201 CG2 VAL A 81 -5.467 0.223 0.601 1.00 0.00 C ATOM 0 H VAL A 81 -7.096 -0.314 2.579 1.00 0.00 H new ATOM 0 HA VAL A 81 -5.667 -2.340 1.453 1.00 0.00 H new ATOM 0 HB VAL A 81 -4.670 0.311 2.574 1.00 0.00 H new ATOM 0 HG11 VAL A 81 -2.784 0.072 1.010 1.00 0.00 H new ATOM 0 HG12 VAL A 81 -2.795 -1.219 2.235 1.00 0.00 H new ATOM 0 HG13 VAL A 81 -3.353 -1.559 0.580 1.00 0.00 H new ATOM 0 HG21 VAL A 81 -4.906 1.090 0.251 1.00 0.00 H new ATOM 0 HG22 VAL A 81 -5.563 -0.499 -0.210 1.00 0.00 H new ATOM 0 HG23 VAL A 81 -6.459 0.539 0.925 1.00 0.00 H new ATOM 1211 N ASN A 82 -5.015 -2.062 4.619 1.00 0.00 N ATOM 1212 CA ASN A 82 -4.306 -2.658 5.746 1.00 0.00 C ATOM 1213 C ASN A 82 -4.628 -4.145 5.868 1.00 0.00 C ATOM 1214 O ASN A 82 -5.475 -4.543 6.667 1.00 0.00 O ATOM 1215 CB ASN A 82 -4.673 -1.938 7.044 1.00 0.00 C ATOM 1216 CG ASN A 82 -4.067 -2.602 8.266 1.00 0.00 C ATOM 1217 OD1 ASN A 82 -3.649 -3.759 8.213 1.00 0.00 O ATOM 1218 ND2 ASN A 82 -4.018 -1.872 9.373 1.00 0.00 N ATOM 0 H ASN A 82 -5.770 -1.428 4.883 1.00 0.00 H new ATOM 0 HA ASN A 82 -3.236 -2.550 5.568 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -4.334 -0.903 6.991 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -5.758 -1.913 7.148 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -3.622 -2.266 10.226 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -4.376 -0.917 9.370 1.00 0.00 H new ATOM 1225 N GLY A 83 -3.947 -4.960 5.069 1.00 0.00 N ATOM 1226 CA GLY A 83 -4.174 -6.392 5.102 1.00 0.00 C ATOM 1227 C GLY A 83 -4.544 -6.953 3.744 1.00 0.00 C ATOM 1228 O GLY A 83 -4.997 -8.094 3.635 1.00 0.00 O ATOM 0 H GLY A 83 -3.242 -4.654 4.399 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -3.275 -6.891 5.465 1.00 0.00 H new ATOM 0 HA3 GLY A 83 -4.970 -6.614 5.812 1.00 0.00 H new ATOM 1232 N THR A 84 -4.354 -6.150 2.701 1.00 0.00 N ATOM 1233 CA THR A 84 -4.673 -6.570 1.344 1.00 0.00 C ATOM 1234 C THR A 84 -3.453 -7.169 0.652 1.00 0.00 C ATOM 1235 O THR A 84 -2.315 -6.931 1.060 1.00 0.00 O ATOM 1236 CB THR A 84 -5.201 -5.394 0.500 1.00 0.00 C ATOM 1237 OG1 THR A 84 -4.241 -4.332 0.486 1.00 0.00 O ATOM 1238 CG2 THR A 84 -6.523 -4.884 1.052 1.00 0.00 C ATOM 0 H THR A 84 -3.980 -5.204 2.772 1.00 0.00 H new ATOM 0 HA THR A 84 -5.452 -7.329 1.424 1.00 0.00 H new ATOM 0 HB THR A 84 -5.364 -5.749 -0.518 1.00 0.00 H new ATOM 0 HG1 THR A 84 -4.209 -3.908 1.369 1.00 0.00 H new ATOM 0 HG21 THR A 84 -6.877 -4.054 0.440 1.00 0.00 H new ATOM 0 HG22 THR A 84 -7.259 -5.688 1.034 1.00 0.00 H new ATOM 0 HG23 THR A 84 -6.382 -4.544 2.078 1.00 0.00 H new ATOM 1246 N THR A 85 -3.696 -7.949 -0.397 1.00 0.00 N ATOM 1247 CA THR A 85 -2.617 -8.582 -1.146 1.00 0.00 C ATOM 1248 C THR A 85 -2.579 -8.082 -2.585 1.00 0.00 C ATOM 1249 O THR A 85 -3.423 -8.451 -3.402 1.00 0.00 O ATOM 1250 CB THR A 85 -2.763 -10.115 -1.150 1.00 0.00 C ATOM 1251 OG1 THR A 85 -3.060 -10.583 0.169 1.00 0.00 O ATOM 1252 CG2 THR A 85 -1.488 -10.778 -1.653 1.00 0.00 C ATOM 0 H THR A 85 -4.631 -8.158 -0.747 1.00 0.00 H new ATOM 0 HA THR A 85 -1.685 -8.314 -0.648 1.00 0.00 H new ATOM 0 HB THR A 85 -3.581 -10.378 -1.821 1.00 0.00 H new ATOM 0 HG1 THR A 85 -3.153 -11.559 0.157 1.00 0.00 H new ATOM 0 HG21 THR A 85 -1.614 -11.861 -1.647 1.00 0.00 H new ATOM 0 HG22 THR A 85 -1.280 -10.442 -2.669 1.00 0.00 H new ATOM 0 HG23 THR A 85 -0.656 -10.506 -1.003 1.00 0.00 H new ATOM 1260 N ILE A 86 -1.596 -7.241 -2.888 1.00 0.00 N ATOM 1261 CA ILE A 86 -1.447 -6.693 -4.231 1.00 0.00 C ATOM 1262 C ILE A 86 -0.427 -7.487 -5.039 1.00 0.00 C ATOM 1263 O ILE A 86 0.743 -7.571 -4.668 1.00 0.00 O ATOM 1264 CB ILE A 86 -1.016 -5.215 -4.190 1.00 0.00 C ATOM 1265 CG1 ILE A 86 -2.100 -4.363 -3.528 1.00 0.00 C ATOM 1266 CG2 ILE A 86 -0.723 -4.710 -5.595 1.00 0.00 C ATOM 1267 CD1 ILE A 86 -1.683 -2.928 -3.295 1.00 0.00 C ATOM 0 H ILE A 86 -0.891 -6.924 -2.222 1.00 0.00 H new ATOM 0 HA ILE A 86 -2.422 -6.766 -4.712 1.00 0.00 H new ATOM 0 HB ILE A 86 -0.105 -5.134 -3.598 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -2.993 -4.376 -4.153 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -2.372 -4.813 -2.573 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -0.420 -3.664 -5.550 1.00 0.00 H new ATOM 0 HG22 ILE A 86 0.080 -5.302 -6.034 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -1.619 -4.802 -6.209 1.00 0.00 H new ATOM 0 HD11 ILE A 86 -2.501 -2.384 -2.823 1.00 0.00 H new ATOM 0 HD12 ILE A 86 -0.808 -2.904 -2.645 1.00 0.00 H new ATOM 0 HD13 ILE A 86 -1.439 -2.461 -4.249 1.00 0.00 H new ATOM 1279 N GLU A 87 -0.878 -8.066 -6.147 1.00 0.00 N ATOM 1280 CA GLU A 87 -0.003 -8.852 -7.009 1.00 0.00 C ATOM 1281 C GLU A 87 0.622 -10.011 -6.238 1.00 0.00 C ATOM 1282 O GLU A 87 1.762 -10.395 -6.490 1.00 0.00 O ATOM 1283 CB GLU A 87 1.096 -7.967 -7.601 1.00 0.00 C ATOM 1284 CG GLU A 87 0.568 -6.718 -8.287 1.00 0.00 C ATOM 1285 CD GLU A 87 0.358 -6.916 -9.776 1.00 0.00 C ATOM 1286 OE1 GLU A 87 -0.570 -7.665 -10.148 1.00 0.00 O ATOM 1287 OE2 GLU A 87 1.119 -6.322 -10.567 1.00 0.00 O ATOM 0 H GLU A 87 -1.844 -8.006 -6.469 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.606 -9.261 -7.820 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.781 -7.673 -6.806 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.673 -8.550 -8.319 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -0.376 -6.426 -7.826 1.00 0.00 H new ATOM 0 HG3 GLU A 87 1.268 -5.897 -8.128 1.00 0.00 H new ATOM 1294 N GLY A 88 -0.136 -10.564 -5.296 1.00 0.00 N ATOM 1295 CA GLY A 88 0.359 -11.673 -4.501 1.00 0.00 C ATOM 1296 C GLY A 88 1.329 -11.227 -3.425 1.00 0.00 C ATOM 1297 O GLY A 88 2.057 -12.042 -2.858 1.00 0.00 O ATOM 0 H GLY A 88 -1.084 -10.264 -5.069 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -0.482 -12.187 -4.037 1.00 0.00 H new ATOM 0 HA3 GLY A 88 0.852 -12.393 -5.154 1.00 0.00 H new ATOM 1301 N HIS A 89 1.340 -9.928 -3.141 1.00 0.00 N ATOM 1302 CA HIS A 89 2.228 -9.374 -2.126 1.00 0.00 C ATOM 1303 C HIS A 89 1.435 -8.631 -1.056 1.00 0.00 C ATOM 1304 O HIS A 89 0.729 -7.668 -1.350 1.00 0.00 O ATOM 1305 CB HIS A 89 3.248 -8.433 -2.768 1.00 0.00 C ATOM 1306 CG HIS A 89 4.115 -9.097 -3.793 1.00 0.00 C ATOM 1307 ND1 HIS A 89 3.961 -9.230 -5.131 1.00 0.00 N flip ATOM 1308 CD2 HIS A 89 5.302 -9.726 -3.480 1.00 0.00 C flip ATOM 1309 CE1 HIS A 89 5.047 -9.929 -5.598 1.00 0.00 C flip ATOM 1310 NE2 HIS A 89 5.842 -10.216 -4.582 1.00 0.00 N flip ATOM 0 H HIS A 89 0.743 -9.240 -3.600 1.00 0.00 H new ATOM 0 HA HIS A 89 2.757 -10.201 -1.652 1.00 0.00 H new ATOM 0 HB2 HIS A 89 2.719 -7.602 -3.235 1.00 0.00 H new ATOM 0 HB3 HIS A 89 3.881 -8.010 -1.988 1.00 0.00 H new ATOM 0 HD1 HIS A 89 3.183 -8.877 -5.689 1.00 0.00 H new ATOM 0 HD2 HIS A 89 5.724 -9.806 -2.489 1.00 0.00 H new ATOM 0 HE1 HIS A 89 5.223 -10.200 -6.628 1.00 0.00 H new ATOM 1318 N VAL A 90 1.556 -9.087 0.187 1.00 0.00 N ATOM 1319 CA VAL A 90 0.850 -8.465 1.301 1.00 0.00 C ATOM 1320 C VAL A 90 1.339 -7.040 1.534 1.00 0.00 C ATOM 1321 O VAL A 90 2.525 -6.811 1.772 1.00 0.00 O ATOM 1322 CB VAL A 90 1.024 -9.275 2.599 1.00 0.00 C ATOM 1323 CG1 VAL A 90 2.491 -9.335 2.998 1.00 0.00 C ATOM 1324 CG2 VAL A 90 0.183 -8.678 3.717 1.00 0.00 C ATOM 0 H VAL A 90 2.136 -9.885 0.448 1.00 0.00 H new ATOM 0 HA VAL A 90 -0.207 -8.444 1.034 1.00 0.00 H new ATOM 0 HB VAL A 90 0.678 -10.293 2.420 1.00 0.00 H new ATOM 0 HG11 VAL A 90 2.595 -9.911 3.917 1.00 0.00 H new ATOM 0 HG12 VAL A 90 3.065 -9.812 2.204 1.00 0.00 H new ATOM 0 HG13 VAL A 90 2.866 -8.324 3.159 1.00 0.00 H new ATOM 0 HG21 VAL A 90 0.318 -9.263 4.626 1.00 0.00 H new ATOM 0 HG22 VAL A 90 0.495 -7.649 3.898 1.00 0.00 H new ATOM 0 HG23 VAL A 90 -0.868 -8.693 3.429 1.00 0.00 H new ATOM 1334 N VAL A 91 0.417 -6.084 1.467 1.00 0.00 N ATOM 1335 CA VAL A 91 0.754 -4.681 1.672 1.00 0.00 C ATOM 1336 C VAL A 91 0.337 -4.213 3.061 1.00 0.00 C ATOM 1337 O VAL A 91 -0.570 -4.779 3.672 1.00 0.00 O ATOM 1338 CB VAL A 91 0.083 -3.781 0.616 1.00 0.00 C ATOM 1339 CG1 VAL A 91 0.510 -4.193 -0.784 1.00 0.00 C ATOM 1340 CG2 VAL A 91 -1.431 -3.834 0.758 1.00 0.00 C ATOM 0 H VAL A 91 -0.569 -6.256 1.272 1.00 0.00 H new ATOM 0 HA VAL A 91 1.836 -4.599 1.573 1.00 0.00 H new ATOM 0 HB VAL A 91 0.405 -2.753 0.780 1.00 0.00 H new ATOM 0 HG11 VAL A 91 0.027 -3.547 -1.517 1.00 0.00 H new ATOM 0 HG12 VAL A 91 1.592 -4.100 -0.876 1.00 0.00 H new ATOM 0 HG13 VAL A 91 0.218 -5.228 -0.964 1.00 0.00 H new ATOM 0 HG21 VAL A 91 -1.890 -3.193 0.005 1.00 0.00 H new ATOM 0 HG22 VAL A 91 -1.774 -4.859 0.619 1.00 0.00 H new ATOM 0 HG23 VAL A 91 -1.716 -3.488 1.752 1.00 0.00 H new ATOM 1350 N LYS A 92 1.005 -3.177 3.556 1.00 0.00 N ATOM 1351 CA LYS A 92 0.703 -2.631 4.874 1.00 0.00 C ATOM 1352 C LYS A 92 0.431 -1.132 4.793 1.00 0.00 C ATOM 1353 O LYS A 92 1.268 -0.365 4.316 1.00 0.00 O ATOM 1354 CB LYS A 92 1.862 -2.897 5.837 1.00 0.00 C ATOM 1355 CG LYS A 92 3.127 -2.129 5.495 1.00 0.00 C ATOM 1356 CD LYS A 92 4.356 -3.017 5.569 1.00 0.00 C ATOM 1357 CE LYS A 92 4.862 -3.152 6.997 1.00 0.00 C ATOM 1358 NZ LYS A 92 5.871 -4.239 7.128 1.00 0.00 N ATOM 0 H LYS A 92 1.760 -2.698 3.064 1.00 0.00 H new ATOM 0 HA LYS A 92 -0.193 -3.126 5.247 1.00 0.00 H new ATOM 0 HB2 LYS A 92 1.550 -2.635 6.848 1.00 0.00 H new ATOM 0 HB3 LYS A 92 2.084 -3.964 5.838 1.00 0.00 H new ATOM 0 HG2 LYS A 92 3.040 -1.710 4.492 1.00 0.00 H new ATOM 0 HG3 LYS A 92 3.241 -1.290 6.182 1.00 0.00 H new ATOM 0 HD2 LYS A 92 4.118 -4.004 5.172 1.00 0.00 H new ATOM 0 HD3 LYS A 92 5.144 -2.602 4.940 1.00 0.00 H new ATOM 0 HE2 LYS A 92 5.302 -2.208 7.317 1.00 0.00 H new ATOM 0 HE3 LYS A 92 4.022 -3.354 7.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 6.191 -4.299 8.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 5.444 -5.145 6.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 6.684 -4.034 6.513 1.00 0.00 H new ATOM 1372 N CYS A 93 -0.742 -0.722 5.262 1.00 0.00 N ATOM 1373 CA CYS A 93 -1.124 0.686 5.243 1.00 0.00 C ATOM 1374 C CYS A 93 -1.066 1.284 6.645 1.00 0.00 C ATOM 1375 O CYS A 93 -1.799 0.864 7.541 1.00 0.00 O ATOM 1376 CB CYS A 93 -2.529 0.847 4.664 1.00 0.00 C ATOM 1377 SG CYS A 93 -2.611 1.922 3.212 1.00 0.00 S ATOM 0 H CYS A 93 -1.445 -1.344 5.660 1.00 0.00 H new ATOM 0 HA CYS A 93 -0.416 1.221 4.610 1.00 0.00 H new ATOM 0 HB2 CYS A 93 -2.915 -0.137 4.397 1.00 0.00 H new ATOM 0 HB3 CYS A 93 -3.185 1.248 5.437 1.00 0.00 H new ATOM 0 HG CYS A 93 -3.832 2.336 3.047 1.00 0.00 H new ATOM 1383 N TYR A 94 -0.190 2.266 6.828 1.00 0.00 N ATOM 1384 CA TYR A 94 -0.033 2.919 8.122 1.00 0.00 C ATOM 1385 C TYR A 94 -0.124 4.435 7.982 1.00 0.00 C ATOM 1386 O TYR A 94 -0.360 4.955 6.891 1.00 0.00 O ATOM 1387 CB TYR A 94 1.305 2.532 8.754 1.00 0.00 C ATOM 1388 CG TYR A 94 1.475 1.042 8.948 1.00 0.00 C ATOM 1389 CD1 TYR A 94 0.543 0.305 9.670 1.00 0.00 C ATOM 1390 CD2 TYR A 94 2.567 0.372 8.411 1.00 0.00 C ATOM 1391 CE1 TYR A 94 0.695 -1.056 9.851 1.00 0.00 C ATOM 1392 CE2 TYR A 94 2.725 -0.990 8.587 1.00 0.00 C ATOM 1393 CZ TYR A 94 1.787 -1.699 9.307 1.00 0.00 C ATOM 1394 OH TYR A 94 1.942 -3.054 9.484 1.00 0.00 O ATOM 0 H TYR A 94 0.422 2.627 6.096 1.00 0.00 H new ATOM 0 HA TYR A 94 -0.843 2.584 8.770 1.00 0.00 H new ATOM 0 HB2 TYR A 94 2.115 2.903 8.126 1.00 0.00 H new ATOM 0 HB3 TYR A 94 1.398 3.029 9.720 1.00 0.00 H new ATOM 0 HD1 TYR A 94 -0.314 0.805 10.096 1.00 0.00 H new ATOM 0 HD2 TYR A 94 3.304 0.924 7.847 1.00 0.00 H new ATOM 0 HE1 TYR A 94 -0.038 -1.614 10.416 1.00 0.00 H new ATOM 0 HE2 TYR A 94 3.579 -1.496 8.162 1.00 0.00 H new ATOM 0 HH TYR A 94 1.061 -3.477 9.563 1.00 0.00 H new ATOM 1404 N TRP A 95 0.069 5.137 9.091 1.00 0.00 N ATOM 1405 CA TRP A 95 0.011 6.595 9.094 1.00 0.00 C ATOM 1406 C TRP A 95 1.401 7.196 8.915 1.00 0.00 C ATOM 1407 O TRP A 95 2.096 7.476 9.890 1.00 0.00 O ATOM 1408 CB TRP A 95 -0.613 7.100 10.396 1.00 0.00 C ATOM 1409 CG TRP A 95 -2.111 7.080 10.383 1.00 0.00 C ATOM 1410 CD1 TRP A 95 -2.927 6.308 11.161 1.00 0.00 C ATOM 1411 CD2 TRP A 95 -2.972 7.865 9.551 1.00 0.00 C ATOM 1412 NE1 TRP A 95 -4.243 6.567 10.863 1.00 0.00 N ATOM 1413 CE2 TRP A 95 -4.298 7.519 9.879 1.00 0.00 C ATOM 1414 CE3 TRP A 95 -2.752 8.828 8.564 1.00 0.00 C ATOM 1415 CZ2 TRP A 95 -5.395 8.102 9.252 1.00 0.00 C ATOM 1416 CZ3 TRP A 95 -3.843 9.406 7.943 1.00 0.00 C ATOM 1417 CH2 TRP A 95 -5.151 9.042 8.289 1.00 0.00 C ATOM 0 H TRP A 95 0.267 4.721 10.001 1.00 0.00 H new ATOM 0 HA TRP A 95 -0.611 6.910 8.256 1.00 0.00 H new ATOM 0 HB2 TRP A 95 -0.256 6.487 11.223 1.00 0.00 H new ATOM 0 HB3 TRP A 95 -0.272 8.118 10.583 1.00 0.00 H new ATOM 0 HD1 TRP A 95 -2.587 5.599 11.901 1.00 0.00 H new ATOM 0 HE1 TRP A 95 -5.049 6.123 11.303 1.00 0.00 H new ATOM 0 HE3 TRP A 95 -1.748 9.116 8.291 1.00 0.00 H new ATOM 0 HZ2 TRP A 95 -6.404 7.822 9.517 1.00 0.00 H new ATOM 0 HZ3 TRP A 95 -3.685 10.151 7.178 1.00 0.00 H new ATOM 0 HH2 TRP A 95 -5.983 9.513 7.786 1.00 0.00 H new ATOM 1428 N GLY A 96 1.800 7.391 7.662 1.00 0.00 N ATOM 1429 CA GLY A 96 3.106 7.958 7.379 1.00 0.00 C ATOM 1430 C GLY A 96 3.491 9.045 8.362 1.00 0.00 C ATOM 1431 O GLY A 96 3.073 10.195 8.224 1.00 0.00 O ATOM 0 H GLY A 96 1.242 7.167 6.838 1.00 0.00 H new ATOM 0 HA2 GLY A 96 3.855 7.167 7.405 1.00 0.00 H new ATOM 0 HA3 GLY A 96 3.110 8.368 6.369 1.00 0.00 H new