USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 342 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -1.91 K(o=-1.9,f=-2.8!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= -0.463 USER MOD Single : A 45 THR OG1 : rot -81:sc= -0.0122! USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 HIS :FLIP no HD1:sc= -0.141 F(o=-1,f=-0.14) USER MOD Single : A 54 ASN : amide:sc= -0.0702 X(o=-0.07,f=-0.4) USER MOD Single : A 55 CYS SG : rot 31:sc= 1.04 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS : no HD1:sc= -0.332 X(o=-0.33,f=0) USER MOD Single : A 63 ASN : amide:sc=-0.00404 X(o=-0.004,f=-0.0052) USER MOD ----------------------------------------------------------------- ATOM 161 N GLU A 15 -8.534 -6.095 10.601 1.00 0.00 N ATOM 162 CA GLU A 15 -8.585 -4.716 10.148 1.00 0.00 C ATOM 163 C GLU A 15 -7.191 -4.086 10.206 1.00 0.00 C ATOM 164 O GLU A 15 -6.540 -4.108 11.249 1.00 0.00 O ATOM 165 CB GLU A 15 -9.588 -3.904 10.970 1.00 0.00 C ATOM 166 CG GLU A 15 -9.329 -2.403 10.825 1.00 0.00 C ATOM 167 CD GLU A 15 -10.641 -1.635 10.647 1.00 0.00 C ATOM 168 OE1 GLU A 15 -11.487 -2.130 9.871 1.00 0.00 O ATOM 169 OE2 GLU A 15 -10.767 -0.572 11.292 1.00 0.00 O ATOM 0 HA GLU A 15 -8.924 -4.708 9.112 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -10.602 -4.135 10.644 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -9.518 -4.189 12.020 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.804 -2.034 11.706 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.679 -2.223 9.968 1.00 0.00 H new ATOM 174 N VAL A 16 -6.776 -3.538 9.074 1.00 0.00 N ATOM 175 CA VAL A 16 -5.471 -2.903 8.984 1.00 0.00 C ATOM 176 C VAL A 16 -5.478 -1.615 9.809 1.00 0.00 C ATOM 177 O VAL A 16 -6.268 -0.710 9.547 1.00 0.00 O ATOM 178 CB VAL A 16 -5.103 -2.671 7.517 1.00 0.00 C ATOM 179 CG1 VAL A 16 -4.038 -1.581 7.385 1.00 0.00 C ATOM 180 CG2 VAL A 16 -4.641 -3.972 6.855 1.00 0.00 C ATOM 0 H VAL A 16 -7.320 -3.520 8.211 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.700 -3.552 9.400 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.998 -2.330 6.997 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.794 -1.436 6.333 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.418 -0.648 7.801 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.141 -1.881 7.927 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.386 -3.779 5.813 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.765 -4.356 7.378 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.443 -4.709 6.902 1.00 0.00 H new ATOM 190 N GLU A 17 -4.589 -1.575 10.790 1.00 0.00 N ATOM 191 CA GLU A 17 -4.482 -0.412 11.656 1.00 0.00 C ATOM 192 C GLU A 17 -3.719 0.709 10.948 1.00 0.00 C ATOM 193 O GLU A 17 -4.192 1.842 10.885 1.00 0.00 O ATOM 194 CB GLU A 17 -3.815 -0.778 12.983 1.00 0.00 C ATOM 195 CG GLU A 17 -3.268 0.469 13.683 1.00 0.00 C ATOM 196 CD GLU A 17 -2.910 0.168 15.139 1.00 0.00 C ATOM 197 OE1 GLU A 17 -3.782 -0.400 15.833 1.00 0.00 O ATOM 198 OE2 GLU A 17 -1.773 0.511 15.528 1.00 0.00 O ATOM 0 H GLU A 17 -3.936 -2.329 11.005 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.487 -0.054 11.879 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.536 -1.277 13.631 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.004 -1.484 12.804 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.385 0.829 13.155 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.010 1.267 13.645 1.00 0.00 H new ATOM 203 N ARG A 18 -2.551 0.353 10.433 1.00 0.00 N ATOM 204 CA ARG A 18 -1.717 1.314 9.732 1.00 0.00 C ATOM 205 C ARG A 18 -0.402 0.662 9.301 1.00 0.00 C ATOM 206 O ARG A 18 -0.050 -0.413 9.785 1.00 0.00 O ATOM 207 CB ARG A 18 -1.412 2.525 10.616 1.00 0.00 C ATOM 208 CG ARG A 18 -0.198 2.261 11.508 1.00 0.00 C ATOM 209 CD ARG A 18 0.073 3.451 12.432 1.00 0.00 C ATOM 210 NE ARG A 18 -0.978 3.538 13.469 1.00 0.00 N ATOM 211 CZ ARG A 18 -0.944 2.872 14.631 1.00 0.00 C ATOM 212 NH1 ARG A 18 0.089 2.066 14.910 1.00 0.00 N ATOM 213 NH2 ARG A 18 -1.943 3.012 15.513 1.00 0.00 N ATOM 0 H ARG A 18 -2.163 -0.589 10.487 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.265 1.649 8.852 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.225 3.398 9.991 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.279 2.756 11.235 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.368 1.365 12.104 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.678 2.070 10.889 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.050 3.341 12.902 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.100 4.373 11.852 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.779 4.143 13.288 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.849 1.960 14.238 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.116 1.559 15.794 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.729 3.626 15.300 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.917 2.505 16.398 1.00 0.00 H new ATOM 224 N ILE A 19 0.288 1.339 8.395 1.00 0.00 N ATOM 225 CA ILE A 19 1.556 0.838 7.893 1.00 0.00 C ATOM 226 C ILE A 19 2.697 1.436 8.718 1.00 0.00 C ATOM 227 O ILE A 19 2.742 2.646 8.937 1.00 0.00 O ATOM 228 CB ILE A 19 1.679 1.103 6.391 1.00 0.00 C ATOM 229 CG1 ILE A 19 0.357 0.821 5.674 1.00 0.00 C ATOM 230 CG2 ILE A 19 2.838 0.308 5.787 1.00 0.00 C ATOM 231 CD1 ILE A 19 0.166 -0.681 5.447 1.00 0.00 C ATOM 0 H ILE A 19 -0.007 2.230 7.996 1.00 0.00 H new ATOM 0 HA ILE A 19 1.611 -0.244 8.008 1.00 0.00 H new ATOM 0 HB ILE A 19 1.904 2.160 6.249 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.472 1.212 6.265 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.340 1.342 4.717 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.903 0.515 4.719 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.770 0.600 6.271 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.667 -0.758 5.941 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.781 -0.854 4.936 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.984 -1.063 4.836 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.159 -1.196 6.408 1.00 0.00 H new ATOM 242 N VAL A 20 3.591 0.561 9.152 1.00 0.00 N ATOM 243 CA VAL A 20 4.730 0.987 9.948 1.00 0.00 C ATOM 244 C VAL A 20 6.011 0.819 9.129 1.00 0.00 C ATOM 245 O VAL A 20 7.040 1.412 9.450 1.00 0.00 O ATOM 246 CB VAL A 20 4.761 0.219 11.271 1.00 0.00 C ATOM 247 CG1 VAL A 20 4.620 1.171 12.461 1.00 0.00 C ATOM 248 CG2 VAL A 20 3.679 -0.863 11.302 1.00 0.00 C ATOM 0 H VAL A 20 3.550 -0.441 8.968 1.00 0.00 H new ATOM 0 HA VAL A 20 4.644 2.043 10.203 1.00 0.00 H new ATOM 0 HB VAL A 20 5.730 -0.274 11.350 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.645 0.600 13.389 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.442 1.887 12.453 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.673 1.705 12.389 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.723 -1.394 12.253 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.698 -0.400 11.189 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.844 -1.566 10.486 1.00 0.00 H new ATOM 258 N ASP A 21 5.907 0.008 8.087 1.00 0.00 N ATOM 259 CA ASP A 21 7.045 -0.247 7.220 1.00 0.00 C ATOM 260 C ASP A 21 6.560 -0.924 5.936 1.00 0.00 C ATOM 261 O ASP A 21 5.393 -1.297 5.828 1.00 0.00 O ATOM 262 CB ASP A 21 8.054 -1.179 7.894 1.00 0.00 C ATOM 263 CG ASP A 21 9.496 -1.030 7.406 1.00 0.00 C ATOM 264 OD1 ASP A 21 9.682 -1.042 6.170 1.00 0.00 O ATOM 265 OD2 ASP A 21 10.381 -0.907 8.280 1.00 0.00 O ATOM 0 H ASP A 21 5.052 -0.481 7.823 1.00 0.00 H new ATOM 0 HA ASP A 21 7.525 0.708 7.004 1.00 0.00 H new ATOM 0 HB2 ASP A 21 8.030 -1.000 8.969 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.737 -2.210 7.735 1.00 0.00 H new ATOM 269 N LYS A 22 7.482 -1.063 4.994 1.00 0.00 N ATOM 270 CA LYS A 22 7.164 -1.689 3.722 1.00 0.00 C ATOM 271 C LYS A 22 8.461 -2.057 3.001 1.00 0.00 C ATOM 272 O LYS A 22 9.384 -1.247 2.923 1.00 0.00 O ATOM 273 CB LYS A 22 6.237 -0.790 2.900 1.00 0.00 C ATOM 274 CG LYS A 22 6.088 -1.318 1.471 1.00 0.00 C ATOM 275 CD LYS A 22 6.347 -0.210 0.448 1.00 0.00 C ATOM 276 CE LYS A 22 7.151 -0.739 -0.741 1.00 0.00 C ATOM 277 NZ LYS A 22 7.612 0.378 -1.594 1.00 0.00 N ATOM 0 H LYS A 22 8.449 -0.753 5.087 1.00 0.00 H new ATOM 0 HA LYS A 22 6.613 -2.616 3.881 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.258 -0.738 3.376 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.635 0.225 2.877 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.786 -2.139 1.308 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.085 -1.720 1.331 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.398 0.196 0.098 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.888 0.609 0.922 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.009 -1.309 -0.383 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.537 -1.422 -1.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.156 0.001 -2.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.789 0.905 -1.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.215 1.015 -1.036 1.00 0.00 H new ATOM 287 N ARG A 23 8.492 -3.280 2.493 1.00 0.00 N ATOM 288 CA ARG A 23 9.661 -3.767 1.781 1.00 0.00 C ATOM 289 C ARG A 23 9.260 -4.853 0.780 1.00 0.00 C ATOM 290 O ARG A 23 8.094 -5.238 0.712 1.00 0.00 O ATOM 291 CB ARG A 23 10.700 -4.334 2.750 1.00 0.00 C ATOM 292 CG ARG A 23 11.870 -3.365 2.929 1.00 0.00 C ATOM 293 CD ARG A 23 13.185 -4.005 2.481 1.00 0.00 C ATOM 294 NE ARG A 23 14.300 -3.510 3.318 1.00 0.00 N ATOM 295 CZ ARG A 23 14.427 -3.766 4.628 1.00 0.00 C ATOM 296 NH1 ARG A 23 13.508 -4.512 5.257 1.00 0.00 N ATOM 297 NH2 ARG A 23 15.471 -3.275 5.309 1.00 0.00 N ATOM 0 H ARG A 23 7.725 -3.949 2.561 1.00 0.00 H new ATOM 0 HA ARG A 23 10.100 -2.923 1.249 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.234 -4.529 3.716 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.068 -5.289 2.376 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.688 -2.458 2.352 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.944 -3.068 3.975 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.116 -5.090 2.558 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.374 -3.771 1.433 1.00 0.00 H new ATOM 0 HE ARG A 23 15.017 -2.938 2.871 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.712 -4.885 4.739 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.604 -4.707 6.254 1.00 0.00 H new ATOM 0 HH21 ARG A 23 16.170 -2.706 4.831 1.00 0.00 H new ATOM 0 HH22 ARG A 23 15.567 -3.470 6.306 1.00 0.00 H new ATOM 308 N LYS A 24 10.249 -5.316 0.030 1.00 0.00 N ATOM 309 CA LYS A 24 10.015 -6.350 -0.963 1.00 0.00 C ATOM 310 C LYS A 24 10.560 -7.683 -0.444 1.00 0.00 C ATOM 311 O LYS A 24 11.568 -7.713 0.261 1.00 0.00 O ATOM 312 CB LYS A 24 10.593 -5.934 -2.317 1.00 0.00 C ATOM 313 CG LYS A 24 10.475 -7.070 -3.335 1.00 0.00 C ATOM 314 CD LYS A 24 9.891 -6.563 -4.656 1.00 0.00 C ATOM 315 CE LYS A 24 10.477 -5.200 -5.028 1.00 0.00 C ATOM 316 NZ LYS A 24 10.586 -5.067 -6.499 1.00 0.00 N ATOM 0 H LYS A 24 11.215 -4.994 0.090 1.00 0.00 H new ATOM 0 HA LYS A 24 8.946 -6.485 -1.127 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.067 -5.054 -2.686 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.640 -5.654 -2.199 1.00 0.00 H new ATOM 0 HG2 LYS A 24 11.457 -7.508 -3.512 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.841 -7.860 -2.932 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.100 -7.281 -5.449 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.807 -6.486 -4.573 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.846 -4.405 -4.631 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.460 -5.084 -4.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.986 -4.136 -6.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.207 -5.814 -6.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.642 -5.157 -6.927 1.00 0.00 H new ATOM 326 N ASN A 25 9.870 -8.752 -0.814 1.00 0.00 N ATOM 327 CA ASN A 25 10.274 -10.084 -0.395 1.00 0.00 C ATOM 328 C ASN A 25 11.404 -10.578 -1.300 1.00 0.00 C ATOM 329 O ASN A 25 11.670 -9.988 -2.347 1.00 0.00 O ATOM 330 CB ASN A 25 9.111 -11.072 -0.508 1.00 0.00 C ATOM 331 CG ASN A 25 8.661 -11.549 0.875 1.00 0.00 C ATOM 332 OD1 ASN A 25 9.384 -11.468 1.854 1.00 0.00 O ATOM 333 ND2 ASN A 25 7.429 -12.049 0.899 1.00 0.00 N ATOM 0 H ASN A 25 9.035 -8.723 -1.399 1.00 0.00 H new ATOM 0 HA ASN A 25 10.600 -10.027 0.644 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.275 -10.598 -1.023 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.413 -11.928 -1.111 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.036 -12.394 1.775 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.877 -12.087 0.042 1.00 0.00 H new ATOM 339 N LYS A 26 12.041 -11.655 -0.864 1.00 0.00 N ATOM 340 CA LYS A 26 13.136 -12.236 -1.622 1.00 0.00 C ATOM 341 C LYS A 26 12.642 -12.606 -3.022 1.00 0.00 C ATOM 342 O LYS A 26 13.404 -12.556 -3.986 1.00 0.00 O ATOM 343 CB LYS A 26 13.754 -13.408 -0.857 1.00 0.00 C ATOM 344 CG LYS A 26 12.917 -14.677 -1.030 1.00 0.00 C ATOM 345 CD LYS A 26 13.596 -15.655 -1.991 1.00 0.00 C ATOM 346 CE LYS A 26 12.608 -16.714 -2.486 1.00 0.00 C ATOM 347 NZ LYS A 26 13.142 -18.073 -2.246 1.00 0.00 N ATOM 0 H LYS A 26 11.819 -12.141 0.005 1.00 0.00 H new ATOM 0 HA LYS A 26 13.939 -11.510 -1.749 1.00 0.00 H new ATOM 0 HB2 LYS A 26 14.768 -13.586 -1.214 1.00 0.00 H new ATOM 0 HB3 LYS A 26 13.828 -13.158 0.201 1.00 0.00 H new ATOM 0 HG2 LYS A 26 12.771 -15.155 -0.062 1.00 0.00 H new ATOM 0 HG3 LYS A 26 11.929 -14.416 -1.409 1.00 0.00 H new ATOM 0 HD2 LYS A 26 14.006 -15.109 -2.841 1.00 0.00 H new ATOM 0 HD3 LYS A 26 14.434 -16.140 -1.490 1.00 0.00 H new ATOM 0 HE2 LYS A 26 11.653 -16.596 -1.974 1.00 0.00 H new ATOM 0 HE3 LYS A 26 12.419 -16.574 -3.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 12.460 -18.779 -2.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 14.042 -18.187 -2.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 13.300 -18.209 -1.227 1.00 0.00 H new ATOM 357 N LYS A 27 11.370 -12.969 -3.089 1.00 0.00 N ATOM 358 CA LYS A 27 10.765 -13.348 -4.354 1.00 0.00 C ATOM 359 C LYS A 27 10.492 -12.091 -5.181 1.00 0.00 C ATOM 360 O LYS A 27 10.338 -12.165 -6.399 1.00 0.00 O ATOM 361 CB LYS A 27 9.524 -14.211 -4.119 1.00 0.00 C ATOM 362 CG LYS A 27 9.801 -15.676 -4.461 1.00 0.00 C ATOM 363 CD LYS A 27 9.076 -16.088 -5.742 1.00 0.00 C ATOM 364 CE LYS A 27 7.965 -17.097 -5.444 1.00 0.00 C ATOM 365 NZ LYS A 27 7.860 -18.091 -6.536 1.00 0.00 N ATOM 0 H LYS A 27 10.741 -13.009 -2.287 1.00 0.00 H new ATOM 0 HA LYS A 27 11.450 -13.968 -4.932 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.212 -14.130 -3.078 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.699 -13.841 -4.728 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.874 -15.828 -4.581 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.479 -16.312 -3.637 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.652 -15.207 -6.223 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.788 -16.523 -6.443 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.170 -17.604 -4.501 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.015 -16.576 -5.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.101 -18.768 -6.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.643 -17.604 -7.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.762 -18.600 -6.630 1.00 0.00 H new ATOM 375 N GLY A 28 10.439 -10.964 -4.485 1.00 0.00 N ATOM 376 CA GLY A 28 10.188 -9.691 -5.140 1.00 0.00 C ATOM 377 C GLY A 28 8.745 -9.234 -4.913 1.00 0.00 C ATOM 378 O GLY A 28 8.219 -8.424 -5.674 1.00 0.00 O ATOM 0 H GLY A 28 10.566 -10.906 -3.475 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.877 -8.938 -4.756 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.380 -9.783 -6.209 1.00 0.00 H new ATOM 382 N LYS A 29 8.145 -9.773 -3.861 1.00 0.00 N ATOM 383 CA LYS A 29 6.774 -9.431 -3.523 1.00 0.00 C ATOM 384 C LYS A 29 6.773 -8.247 -2.554 1.00 0.00 C ATOM 385 O LYS A 29 7.594 -8.188 -1.640 1.00 0.00 O ATOM 386 CB LYS A 29 6.030 -10.659 -2.996 1.00 0.00 C ATOM 387 CG LYS A 29 5.993 -11.772 -4.046 1.00 0.00 C ATOM 388 CD LYS A 29 4.681 -11.741 -4.832 1.00 0.00 C ATOM 389 CE LYS A 29 3.701 -12.791 -4.305 1.00 0.00 C ATOM 390 NZ LYS A 29 2.544 -12.140 -3.653 1.00 0.00 N ATOM 0 H LYS A 29 8.584 -10.445 -3.231 1.00 0.00 H new ATOM 0 HA LYS A 29 6.229 -9.115 -4.413 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.518 -11.024 -2.092 1.00 0.00 H new ATOM 0 HB3 LYS A 29 5.013 -10.381 -2.720 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.834 -11.659 -4.730 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.106 -12.740 -3.559 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.232 -10.750 -4.759 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.881 -11.923 -5.888 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.357 -13.420 -5.126 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.207 -13.444 -3.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 1.889 -12.867 -3.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.876 -11.559 -2.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.052 -11.535 -4.342 1.00 0.00 H new ATOM 400 N THR A 30 5.840 -7.335 -2.787 1.00 0.00 N ATOM 401 CA THR A 30 5.721 -6.156 -1.945 1.00 0.00 C ATOM 402 C THR A 30 4.927 -6.482 -0.679 1.00 0.00 C ATOM 403 O THR A 30 3.811 -6.995 -0.757 1.00 0.00 O ATOM 404 CB THR A 30 5.096 -5.039 -2.783 1.00 0.00 C ATOM 405 OG1 THR A 30 6.095 -4.731 -3.751 1.00 0.00 O ATOM 406 CG2 THR A 30 4.929 -3.739 -1.994 1.00 0.00 C ATOM 0 H THR A 30 5.160 -7.388 -3.546 1.00 0.00 H new ATOM 0 HA THR A 30 6.697 -5.816 -1.599 1.00 0.00 H new ATOM 0 HB THR A 30 4.125 -5.365 -3.156 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.772 -4.016 -4.338 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.481 -2.979 -2.635 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.282 -3.916 -1.134 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.904 -3.395 -1.650 1.00 0.00 H new ATOM 414 N GLU A 31 5.533 -6.173 0.458 1.00 0.00 N ATOM 415 CA GLU A 31 4.896 -6.427 1.738 1.00 0.00 C ATOM 416 C GLU A 31 4.937 -5.171 2.611 1.00 0.00 C ATOM 417 O GLU A 31 5.987 -4.546 2.755 1.00 0.00 O ATOM 418 CB GLU A 31 5.552 -7.611 2.451 1.00 0.00 C ATOM 419 CG GLU A 31 5.331 -8.910 1.674 1.00 0.00 C ATOM 420 CD GLU A 31 5.707 -10.128 2.521 1.00 0.00 C ATOM 421 OE1 GLU A 31 6.914 -10.265 2.812 1.00 0.00 O ATOM 422 OE2 GLU A 31 4.778 -10.892 2.859 1.00 0.00 O ATOM 0 H GLU A 31 6.459 -5.749 0.519 1.00 0.00 H new ATOM 0 HA GLU A 31 3.853 -6.686 1.557 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.621 -7.427 2.562 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.140 -7.709 3.455 1.00 0.00 H new ATOM 0 HG2 GLU A 31 4.287 -8.983 1.370 1.00 0.00 H new ATOM 0 HG3 GLU A 31 5.928 -8.898 0.762 1.00 0.00 H new ATOM 427 N TYR A 32 3.783 -4.838 3.169 1.00 0.00 N ATOM 428 CA TYR A 32 3.674 -3.668 4.023 1.00 0.00 C ATOM 429 C TYR A 32 3.489 -4.072 5.487 1.00 0.00 C ATOM 430 O TYR A 32 2.619 -4.881 5.805 1.00 0.00 O ATOM 431 CB TYR A 32 2.427 -2.917 3.552 1.00 0.00 C ATOM 432 CG TYR A 32 2.606 -2.190 2.217 1.00 0.00 C ATOM 433 CD1 TYR A 32 3.073 -0.892 2.194 1.00 0.00 C ATOM 434 CD2 TYR A 32 2.298 -2.833 1.035 1.00 0.00 C ATOM 435 CE1 TYR A 32 3.241 -0.208 0.938 1.00 0.00 C ATOM 436 CE2 TYR A 32 2.466 -2.149 -0.221 1.00 0.00 C ATOM 437 CZ TYR A 32 2.929 -0.871 -0.208 1.00 0.00 C ATOM 438 OH TYR A 32 3.087 -0.225 -1.395 1.00 0.00 O ATOM 0 H TYR A 32 2.914 -5.359 3.046 1.00 0.00 H new ATOM 0 HA TYR A 32 4.577 -3.061 3.959 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.602 -3.624 3.461 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.143 -2.191 4.314 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.313 -0.388 3.119 1.00 0.00 H new ATOM 0 HD2 TYR A 32 1.931 -3.849 1.052 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.606 0.808 0.907 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.229 -2.641 -1.153 1.00 0.00 H new ATOM 0 HH TYR A 32 2.827 -0.820 -2.129 1.00 0.00 H new ATOM 447 N LEU A 33 4.321 -3.491 6.337 1.00 0.00 N ATOM 448 CA LEU A 33 4.260 -3.781 7.760 1.00 0.00 C ATOM 449 C LEU A 33 3.033 -3.095 8.364 1.00 0.00 C ATOM 450 O LEU A 33 2.995 -1.870 8.477 1.00 0.00 O ATOM 451 CB LEU A 33 5.576 -3.399 8.441 1.00 0.00 C ATOM 452 CG LEU A 33 5.609 -3.544 9.965 1.00 0.00 C ATOM 453 CD1 LEU A 33 6.039 -4.955 10.371 1.00 0.00 C ATOM 454 CD2 LEU A 33 6.495 -2.469 10.598 1.00 0.00 C ATOM 0 H LEU A 33 5.041 -2.821 6.069 1.00 0.00 H new ATOM 0 HA LEU A 33 4.141 -4.852 7.926 1.00 0.00 H new ATOM 0 HB2 LEU A 33 6.372 -4.013 8.020 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.805 -2.364 8.189 1.00 0.00 H new ATOM 0 HG LEU A 33 4.599 -3.393 10.346 1.00 0.00 H new ATOM 0 HD11 LEU A 33 6.054 -5.032 11.458 1.00 0.00 H new ATOM 0 HD12 LEU A 33 5.334 -5.681 9.966 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.035 -5.159 9.979 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.501 -2.594 11.681 1.00 0.00 H new ATOM 0 HD22 LEU A 33 7.511 -2.564 10.216 1.00 0.00 H new ATOM 0 HD23 LEU A 33 6.104 -1.482 10.349 1.00 0.00 H new ATOM 465 N VAL A 34 2.060 -3.913 8.735 1.00 0.00 N ATOM 466 CA VAL A 34 0.835 -3.401 9.324 1.00 0.00 C ATOM 467 C VAL A 34 0.633 -4.034 10.702 1.00 0.00 C ATOM 468 O VAL A 34 1.017 -5.181 10.925 1.00 0.00 O ATOM 469 CB VAL A 34 -0.342 -3.641 8.377 1.00 0.00 C ATOM 470 CG1 VAL A 34 -0.095 -4.866 7.495 1.00 0.00 C ATOM 471 CG2 VAL A 34 -1.652 -3.781 9.154 1.00 0.00 C ATOM 0 H VAL A 34 2.095 -4.928 8.639 1.00 0.00 H new ATOM 0 HA VAL A 34 0.903 -2.323 9.469 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.430 -2.771 7.726 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.947 -5.014 6.831 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.805 -4.711 6.901 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.033 -5.747 8.124 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.472 -3.951 8.457 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.579 -4.624 9.841 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.839 -2.868 9.719 1.00 0.00 H new ATOM 481 N ARG A 35 0.028 -3.259 11.591 1.00 0.00 N ATOM 482 CA ARG A 35 -0.230 -3.731 12.941 1.00 0.00 C ATOM 483 C ARG A 35 -1.611 -4.387 13.019 1.00 0.00 C ATOM 484 O ARG A 35 -2.362 -4.376 12.047 1.00 0.00 O ATOM 485 CB ARG A 35 -0.161 -2.582 13.949 1.00 0.00 C ATOM 486 CG ARG A 35 1.289 -2.196 14.242 1.00 0.00 C ATOM 487 CD ARG A 35 1.870 -3.057 15.366 1.00 0.00 C ATOM 488 NE ARG A 35 1.419 -2.545 16.679 1.00 0.00 N ATOM 489 CZ ARG A 35 1.935 -1.466 17.283 1.00 0.00 C ATOM 490 NH1 ARG A 35 2.922 -0.777 16.692 1.00 0.00 N ATOM 491 NH2 ARG A 35 1.465 -1.074 18.474 1.00 0.00 N ATOM 0 H ARG A 35 -0.291 -2.308 11.403 1.00 0.00 H new ATOM 0 HA ARG A 35 0.539 -4.463 13.189 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.699 -1.718 13.559 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.657 -2.875 14.874 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.890 -2.315 13.340 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.339 -1.144 14.522 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.554 -4.093 15.242 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.959 -3.048 15.317 1.00 0.00 H new ATOM 0 HE ARG A 35 0.668 -3.045 17.154 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.279 -1.075 15.784 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.316 0.045 17.150 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.713 -1.597 18.923 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.859 -0.252 18.932 1.00 0.00 H new ATOM 502 N TRP A 36 -1.901 -4.943 14.187 1.00 0.00 N ATOM 503 CA TRP A 36 -3.177 -5.603 14.405 1.00 0.00 C ATOM 504 C TRP A 36 -3.387 -5.739 15.914 1.00 0.00 C ATOM 505 O TRP A 36 -2.450 -5.568 16.693 1.00 0.00 O ATOM 506 CB TRP A 36 -3.234 -6.943 13.669 1.00 0.00 C ATOM 507 CG TRP A 36 -2.467 -6.959 12.345 1.00 0.00 C ATOM 508 CD1 TRP A 36 -1.153 -7.140 12.155 1.00 0.00 C ATOM 509 CD2 TRP A 36 -3.026 -6.780 11.027 1.00 0.00 C ATOM 510 NE1 TRP A 36 -0.825 -7.091 10.816 1.00 0.00 N ATOM 511 CE2 TRP A 36 -2.000 -6.865 10.108 1.00 0.00 C ATOM 512 CE3 TRP A 36 -4.353 -6.554 10.623 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -2.195 -6.736 8.727 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -4.531 -6.426 9.241 1.00 0.00 C ATOM 515 CH2 TRP A 36 -3.509 -6.508 8.302 1.00 0.00 C ATOM 0 H TRP A 36 -1.274 -4.950 14.992 1.00 0.00 H new ATOM 0 HA TRP A 36 -3.994 -5.010 13.993 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -2.832 -7.720 14.319 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -4.277 -7.196 13.476 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -0.441 -7.304 12.950 1.00 0.00 H new ATOM 0 HE1 TRP A 36 0.108 -7.200 10.418 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -5.171 -6.485 11.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -1.375 -6.809 8.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -5.533 -6.251 8.878 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.728 -6.396 7.250 1.00 0.00 H new ATOM 525 N LYS A 37 -4.623 -6.046 16.282 1.00 0.00 N ATOM 526 CA LYS A 37 -4.967 -6.207 17.684 1.00 0.00 C ATOM 527 C LYS A 37 -4.369 -7.515 18.205 1.00 0.00 C ATOM 528 O LYS A 37 -4.265 -8.492 17.465 1.00 0.00 O ATOM 529 CB LYS A 37 -6.481 -6.102 17.879 1.00 0.00 C ATOM 530 CG LYS A 37 -7.089 -7.472 18.194 1.00 0.00 C ATOM 531 CD LYS A 37 -8.615 -7.431 18.087 1.00 0.00 C ATOM 532 CE LYS A 37 -9.255 -8.494 18.981 1.00 0.00 C ATOM 533 NZ LYS A 37 -9.044 -9.844 18.414 1.00 0.00 N ATOM 0 H LYS A 37 -5.398 -6.187 15.634 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.535 -5.401 18.277 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.700 -5.408 18.690 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.940 -5.695 16.978 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.692 -8.217 17.505 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.799 -7.780 19.198 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.977 -6.444 18.374 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.915 -7.592 17.052 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.826 -8.442 19.982 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.323 -8.298 19.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.485 -10.554 19.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.474 -9.895 17.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.024 -10.034 18.341 1.00 0.00 H new ATOM 543 N GLY A 38 -3.990 -7.492 19.475 1.00 0.00 N ATOM 544 CA GLY A 38 -3.404 -8.664 20.103 1.00 0.00 C ATOM 545 C GLY A 38 -1.888 -8.692 19.905 1.00 0.00 C ATOM 546 O GLY A 38 -1.142 -8.980 20.840 1.00 0.00 O ATOM 0 H GLY A 38 -4.078 -6.680 20.086 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.635 -8.664 21.168 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.846 -9.566 19.681 1.00 0.00 H new ATOM 550 N TYR A 39 -1.477 -8.388 18.682 1.00 0.00 N ATOM 551 CA TYR A 39 -0.063 -8.375 18.351 1.00 0.00 C ATOM 552 C TYR A 39 0.588 -7.058 18.777 1.00 0.00 C ATOM 553 O TYR A 39 0.161 -5.984 18.357 1.00 0.00 O ATOM 554 CB TYR A 39 0.015 -8.497 16.828 1.00 0.00 C ATOM 555 CG TYR A 39 -0.500 -9.831 16.283 1.00 0.00 C ATOM 556 CD1 TYR A 39 -0.304 -10.992 17.004 1.00 0.00 C ATOM 557 CD2 TYR A 39 -1.162 -9.874 15.073 1.00 0.00 C ATOM 558 CE1 TYR A 39 -0.788 -12.248 16.492 1.00 0.00 C ATOM 559 CE2 TYR A 39 -1.646 -11.129 14.561 1.00 0.00 C ATOM 560 CZ TYR A 39 -1.436 -12.254 15.296 1.00 0.00 C ATOM 561 OH TYR A 39 -1.894 -13.440 14.812 1.00 0.00 O ATOM 0 H TYR A 39 -2.099 -8.149 17.909 1.00 0.00 H new ATOM 0 HA TYR A 39 0.458 -9.184 18.863 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -0.560 -7.687 16.379 1.00 0.00 H new ATOM 0 HB3 TYR A 39 1.051 -8.364 16.516 1.00 0.00 H new ATOM 0 HD1 TYR A 39 0.212 -10.958 17.952 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -1.317 -8.966 14.510 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.640 -13.164 17.045 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.164 -11.176 13.615 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.337 -13.293 13.950 1.00 0.00 H new ATOM 570 N ASP A 40 1.613 -7.183 19.609 1.00 0.00 N ATOM 571 CA ASP A 40 2.327 -6.017 20.098 1.00 0.00 C ATOM 572 C ASP A 40 3.005 -5.309 18.923 1.00 0.00 C ATOM 573 O ASP A 40 2.605 -5.487 17.773 1.00 0.00 O ATOM 574 CB ASP A 40 3.414 -6.415 21.099 1.00 0.00 C ATOM 575 CG ASP A 40 3.081 -7.633 21.964 1.00 0.00 C ATOM 576 OD1 ASP A 40 1.875 -7.830 22.227 1.00 0.00 O ATOM 577 OD2 ASP A 40 4.041 -8.340 22.342 1.00 0.00 O ATOM 0 H ASP A 40 1.965 -8.075 19.956 1.00 0.00 H new ATOM 0 HA ASP A 40 1.606 -5.363 20.589 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.335 -6.618 20.552 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.613 -5.566 21.754 1.00 0.00 H new ATOM 581 N SER A 41 4.018 -4.522 19.252 1.00 0.00 N ATOM 582 CA SER A 41 4.755 -3.786 18.238 1.00 0.00 C ATOM 583 C SER A 41 5.734 -4.720 17.522 1.00 0.00 C ATOM 584 O SER A 41 5.930 -4.610 16.313 1.00 0.00 O ATOM 585 CB SER A 41 5.504 -2.602 18.851 1.00 0.00 C ATOM 586 OG SER A 41 4.944 -1.353 18.455 1.00 0.00 O ATOM 0 H SER A 41 4.346 -4.377 20.207 1.00 0.00 H new ATOM 0 HA SER A 41 4.041 -3.393 17.514 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.480 -2.682 19.938 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.551 -2.641 18.551 1.00 0.00 H new ATOM 0 HG SER A 41 5.449 -0.622 18.869 1.00 0.00 H new ATOM 591 N GLU A 42 6.321 -5.619 18.299 1.00 0.00 N ATOM 592 CA GLU A 42 7.274 -6.570 17.754 1.00 0.00 C ATOM 593 C GLU A 42 6.546 -7.812 17.235 1.00 0.00 C ATOM 594 O GLU A 42 7.179 -8.816 16.912 1.00 0.00 O ATOM 595 CB GLU A 42 8.328 -6.947 18.796 1.00 0.00 C ATOM 596 CG GLU A 42 9.504 -5.970 18.766 1.00 0.00 C ATOM 597 CD GLU A 42 9.860 -5.496 20.177 1.00 0.00 C ATOM 598 OE1 GLU A 42 9.222 -4.519 20.626 1.00 0.00 O ATOM 599 OE2 GLU A 42 10.762 -6.121 20.774 1.00 0.00 O ATOM 0 H GLU A 42 6.155 -5.708 19.301 1.00 0.00 H new ATOM 0 HA GLU A 42 7.790 -6.100 16.917 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.878 -6.949 19.789 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.686 -7.959 18.606 1.00 0.00 H new ATOM 0 HG2 GLU A 42 10.370 -6.451 18.311 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.252 -5.112 18.143 1.00 0.00 H new ATOM 604 N ASP A 43 5.228 -7.703 17.172 1.00 0.00 N ATOM 605 CA ASP A 43 4.407 -8.804 16.698 1.00 0.00 C ATOM 606 C ASP A 43 3.861 -8.467 15.309 1.00 0.00 C ATOM 607 O ASP A 43 3.379 -9.347 14.598 1.00 0.00 O ATOM 608 CB ASP A 43 3.217 -9.045 17.628 1.00 0.00 C ATOM 609 CG ASP A 43 3.566 -9.686 18.973 1.00 0.00 C ATOM 610 OD1 ASP A 43 4.743 -9.561 19.373 1.00 0.00 O ATOM 611 OD2 ASP A 43 2.647 -10.288 19.570 1.00 0.00 O ATOM 0 H ASP A 43 4.707 -6.868 17.442 1.00 0.00 H new ATOM 0 HA ASP A 43 5.029 -9.699 16.669 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.722 -8.092 17.814 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.497 -9.683 17.115 1.00 0.00 H new ATOM 615 N ASP A 44 3.956 -7.191 14.965 1.00 0.00 N ATOM 616 CA ASP A 44 3.478 -6.727 13.674 1.00 0.00 C ATOM 617 C ASP A 44 3.838 -7.756 12.601 1.00 0.00 C ATOM 618 O ASP A 44 4.922 -8.337 12.633 1.00 0.00 O ATOM 619 CB ASP A 44 4.129 -5.397 13.290 1.00 0.00 C ATOM 620 CG ASP A 44 5.555 -5.202 13.811 1.00 0.00 C ATOM 621 OD1 ASP A 44 6.183 -6.230 14.142 1.00 0.00 O ATOM 622 OD2 ASP A 44 5.983 -4.029 13.866 1.00 0.00 O ATOM 0 H ASP A 44 4.357 -6.464 15.558 1.00 0.00 H new ATOM 0 HA ASP A 44 2.398 -6.593 13.744 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.141 -5.316 12.203 1.00 0.00 H new ATOM 0 HB3 ASP A 44 3.507 -4.584 13.664 1.00 0.00 H new ATOM 626 N THR A 45 2.909 -7.951 11.677 1.00 0.00 N ATOM 627 CA THR A 45 3.116 -8.900 10.596 1.00 0.00 C ATOM 628 C THR A 45 3.312 -8.163 9.269 1.00 0.00 C ATOM 629 O THR A 45 2.958 -6.993 9.147 1.00 0.00 O ATOM 630 CB THR A 45 1.930 -9.867 10.584 1.00 0.00 C ATOM 631 OG1 THR A 45 0.792 -9.020 10.462 1.00 0.00 O ATOM 632 CG2 THR A 45 1.732 -10.568 11.930 1.00 0.00 C ATOM 0 H THR A 45 2.011 -7.468 11.654 1.00 0.00 H new ATOM 0 HA THR A 45 4.027 -9.480 10.747 1.00 0.00 H new ATOM 0 HB THR A 45 2.079 -10.614 9.805 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.566 -8.648 11.340 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.878 -11.242 11.867 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.627 -11.138 12.178 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.550 -9.823 12.705 1.00 0.00 H new ATOM 640 N TRP A 46 3.878 -8.881 8.309 1.00 0.00 N ATOM 641 CA TRP A 46 4.127 -8.310 6.997 1.00 0.00 C ATOM 642 C TRP A 46 3.110 -8.907 6.021 1.00 0.00 C ATOM 643 O TRP A 46 3.140 -10.105 5.744 1.00 0.00 O ATOM 644 CB TRP A 46 5.576 -8.540 6.564 1.00 0.00 C ATOM 645 CG TRP A 46 6.593 -7.673 7.310 1.00 0.00 C ATOM 646 CD1 TRP A 46 7.087 -7.858 8.542 1.00 0.00 C ATOM 647 CD2 TRP A 46 7.223 -6.472 6.818 1.00 0.00 C ATOM 648 NE1 TRP A 46 7.987 -6.867 8.879 1.00 0.00 N ATOM 649 CE2 TRP A 46 8.072 -5.997 7.798 1.00 0.00 C ATOM 650 CE3 TRP A 46 7.082 -5.808 5.587 1.00 0.00 C ATOM 651 CZ2 TRP A 46 8.845 -4.840 7.648 1.00 0.00 C ATOM 652 CZ3 TRP A 46 7.861 -4.653 5.453 1.00 0.00 C ATOM 653 CH2 TRP A 46 8.719 -4.162 6.429 1.00 0.00 C ATOM 0 H TRP A 46 4.171 -9.852 8.414 1.00 0.00 H new ATOM 0 HA TRP A 46 3.998 -7.228 7.017 1.00 0.00 H new ATOM 0 HB2 TRP A 46 5.828 -9.590 6.716 1.00 0.00 H new ATOM 0 HB3 TRP A 46 5.661 -8.343 5.495 1.00 0.00 H new ATOM 0 HD1 TRP A 46 6.815 -8.679 9.189 1.00 0.00 H new ATOM 0 HE1 TRP A 46 8.496 -6.788 9.759 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.425 -6.161 4.806 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.503 -4.489 8.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 7.790 -4.105 4.525 1.00 0.00 H new ATOM 0 HH2 TRP A 46 9.287 -3.261 6.248 1.00 0.00 H new ATOM 663 N GLU A 47 2.234 -8.045 5.528 1.00 0.00 N ATOM 664 CA GLU A 47 1.209 -8.472 4.590 1.00 0.00 C ATOM 665 C GLU A 47 1.475 -7.875 3.206 1.00 0.00 C ATOM 666 O GLU A 47 1.804 -6.696 3.088 1.00 0.00 O ATOM 667 CB GLU A 47 -0.186 -8.095 5.092 1.00 0.00 C ATOM 668 CG GLU A 47 -0.517 -8.827 6.393 1.00 0.00 C ATOM 669 CD GLU A 47 -0.248 -10.328 6.262 1.00 0.00 C ATOM 670 OE1 GLU A 47 0.915 -10.719 6.500 1.00 0.00 O ATOM 671 OE2 GLU A 47 -1.211 -11.050 5.926 1.00 0.00 O ATOM 0 H GLU A 47 2.212 -7.052 5.760 1.00 0.00 H new ATOM 0 HA GLU A 47 1.247 -9.558 4.509 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.240 -7.018 5.253 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.928 -8.341 4.333 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.080 -8.417 7.207 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.563 -8.663 6.651 1.00 0.00 H new ATOM 676 N PRO A 48 1.319 -8.740 2.168 1.00 0.00 N ATOM 677 CA PRO A 48 1.537 -8.309 0.798 1.00 0.00 C ATOM 678 C PRO A 48 0.375 -7.447 0.301 1.00 0.00 C ATOM 679 O PRO A 48 -0.789 -7.787 0.510 1.00 0.00 O ATOM 680 CB PRO A 48 1.705 -9.595 0.004 1.00 0.00 C ATOM 681 CG PRO A 48 1.115 -10.698 0.867 1.00 0.00 C ATOM 682 CD PRO A 48 0.930 -10.142 2.270 1.00 0.00 C ATOM 0 HA PRO A 48 2.416 -7.673 0.692 1.00 0.00 H new ATOM 0 HB2 PRO A 48 1.190 -9.532 -0.955 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.756 -9.787 -0.210 1.00 0.00 H new ATOM 0 HG2 PRO A 48 0.161 -11.032 0.460 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.776 -11.565 0.884 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.103 -10.243 2.603 1.00 0.00 H new ATOM 0 HD3 PRO A 48 1.551 -10.673 2.991 1.00 0.00 H new ATOM 687 N GLU A 49 0.731 -6.348 -0.348 1.00 0.00 N ATOM 688 CA GLU A 49 -0.269 -5.435 -0.876 1.00 0.00 C ATOM 689 C GLU A 49 -1.453 -6.217 -1.448 1.00 0.00 C ATOM 690 O GLU A 49 -2.590 -5.748 -1.404 1.00 0.00 O ATOM 691 CB GLU A 49 0.339 -4.510 -1.933 1.00 0.00 C ATOM 692 CG GLU A 49 -0.372 -3.154 -1.949 1.00 0.00 C ATOM 693 CD GLU A 49 -0.926 -2.842 -3.341 1.00 0.00 C ATOM 694 OE1 GLU A 49 -1.752 -3.651 -3.818 1.00 0.00 O ATOM 695 OE2 GLU A 49 -0.512 -1.802 -3.896 1.00 0.00 O ATOM 0 H GLU A 49 1.697 -6.069 -0.520 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.632 -4.812 -0.059 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.400 -4.366 -1.729 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.264 -4.976 -2.916 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.185 -3.157 -1.222 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.323 -2.371 -1.646 1.00 0.00 H new ATOM 700 N GLN A 50 -1.147 -7.396 -1.968 1.00 0.00 N ATOM 701 CA GLN A 50 -2.172 -8.247 -2.547 1.00 0.00 C ATOM 702 C GLN A 50 -3.265 -8.538 -1.516 1.00 0.00 C ATOM 703 O GLN A 50 -4.451 -8.382 -1.803 1.00 0.00 O ATOM 704 CB GLN A 50 -1.568 -9.545 -3.086 1.00 0.00 C ATOM 705 CG GLN A 50 -2.645 -10.435 -3.709 1.00 0.00 C ATOM 706 CD GLN A 50 -2.148 -11.067 -5.011 1.00 0.00 C ATOM 707 OE1 GLN A 50 -1.572 -12.143 -5.028 1.00 0.00 O ATOM 708 NE2 GLN A 50 -2.403 -10.343 -6.097 1.00 0.00 N ATOM 0 H GLN A 50 -0.204 -7.782 -2.000 1.00 0.00 H new ATOM 0 HA GLN A 50 -2.623 -7.719 -3.387 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.807 -9.314 -3.831 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -1.071 -10.082 -2.278 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.927 -11.218 -3.005 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.540 -9.845 -3.905 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.889 -9.450 -6.012 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.112 -10.680 -7.015 1.00 0.00 H new ATOM 715 N HIS A 51 -2.826 -8.954 -0.337 1.00 0.00 N ATOM 716 CA HIS A 51 -3.753 -9.268 0.738 1.00 0.00 C ATOM 717 C HIS A 51 -4.384 -7.978 1.263 1.00 0.00 C ATOM 718 O HIS A 51 -5.493 -7.998 1.796 1.00 0.00 O ATOM 719 CB HIS A 51 -3.057 -10.078 1.834 1.00 0.00 C ATOM 720 CG HIS A 51 -2.525 -11.412 1.370 1.00 0.00 C ATOM 721 ND1 HIS A 51 -2.292 -11.889 0.113 1.00 0.00 N flip ATOM 722 CD2 HIS A 51 -2.171 -12.424 2.244 1.00 0.00 C flip ATOM 723 CE1 HIS A 51 -1.820 -13.126 0.216 1.00 0.00 C flip ATOM 724 NE2 HIS A 51 -1.745 -13.459 1.536 1.00 0.00 N flip ATOM 0 H HIS A 51 -1.842 -9.081 -0.102 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.559 -9.897 0.359 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -2.232 -9.490 2.237 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.760 -10.243 2.651 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -2.232 -12.378 3.321 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -1.541 -13.763 -0.610 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -1.418 -14.349 1.912 1.00 0.00 H new ATOM 731 N LEU A 52 -3.653 -6.887 1.094 1.00 0.00 N ATOM 732 CA LEU A 52 -4.128 -5.589 1.544 1.00 0.00 C ATOM 733 C LEU A 52 -5.035 -4.982 0.471 1.00 0.00 C ATOM 734 O LEU A 52 -4.669 -4.000 -0.173 1.00 0.00 O ATOM 735 CB LEU A 52 -2.951 -4.693 1.932 1.00 0.00 C ATOM 736 CG LEU A 52 -2.125 -5.155 3.136 1.00 0.00 C ATOM 737 CD1 LEU A 52 -0.725 -4.540 3.108 1.00 0.00 C ATOM 738 CD2 LEU A 52 -2.856 -4.860 4.447 1.00 0.00 C ATOM 0 H LEU A 52 -2.734 -6.874 0.651 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.729 -5.696 2.447 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.287 -4.607 1.072 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.334 -3.694 2.141 1.00 0.00 H new ATOM 0 HG LEU A 52 -2.002 -6.236 3.073 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -0.159 -4.884 3.974 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.212 -4.844 2.195 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -0.804 -3.453 3.135 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -2.248 -5.198 5.286 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.030 -3.787 4.533 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.812 -5.384 4.457 1.00 0.00 H new ATOM 749 N VAL A 53 -6.200 -5.593 0.311 1.00 0.00 N ATOM 750 CA VAL A 53 -7.162 -5.125 -0.672 1.00 0.00 C ATOM 751 C VAL A 53 -8.038 -4.038 -0.045 1.00 0.00 C ATOM 752 O VAL A 53 -8.455 -4.159 1.106 1.00 0.00 O ATOM 753 CB VAL A 53 -7.970 -6.304 -1.216 1.00 0.00 C ATOM 754 CG1 VAL A 53 -9.124 -5.819 -2.095 1.00 0.00 C ATOM 755 CG2 VAL A 53 -7.071 -7.278 -1.980 1.00 0.00 C ATOM 0 H VAL A 53 -6.499 -6.408 0.846 1.00 0.00 H new ATOM 0 HA VAL A 53 -6.650 -4.678 -1.524 1.00 0.00 H new ATOM 0 HB VAL A 53 -8.397 -6.838 -0.367 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -9.682 -6.677 -2.469 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -9.786 -5.183 -1.508 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -8.727 -5.250 -2.936 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -7.670 -8.107 -2.356 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.602 -6.760 -2.817 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.300 -7.662 -1.312 1.00 0.00 H new ATOM 765 N ASN A 54 -8.291 -3.001 -0.830 1.00 0.00 N ATOM 766 CA ASN A 54 -9.111 -1.894 -0.367 1.00 0.00 C ATOM 767 C ASN A 54 -8.440 -1.241 0.844 1.00 0.00 C ATOM 768 O ASN A 54 -9.099 -0.567 1.634 1.00 0.00 O ATOM 769 CB ASN A 54 -10.497 -2.377 0.063 1.00 0.00 C ATOM 770 CG ASN A 54 -11.536 -2.104 -1.027 1.00 0.00 C ATOM 771 OD1 ASN A 54 -11.603 -1.028 -1.600 1.00 0.00 O ATOM 772 ND2 ASN A 54 -12.338 -3.134 -1.280 1.00 0.00 N ATOM 0 H ASN A 54 -7.943 -2.904 -1.784 1.00 0.00 H new ATOM 0 HA ASN A 54 -9.216 -1.185 -1.188 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -10.463 -3.445 0.279 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -10.791 -1.875 0.985 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -13.064 -3.052 -1.991 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -12.227 -4.006 -0.763 1.00 0.00 H new ATOM 778 N CYS A 55 -7.140 -1.467 0.952 1.00 0.00 N ATOM 779 CA CYS A 55 -6.374 -0.909 2.054 1.00 0.00 C ATOM 780 C CYS A 55 -5.358 0.083 1.480 1.00 0.00 C ATOM 781 O CYS A 55 -4.415 0.476 2.164 1.00 0.00 O ATOM 782 CB CYS A 55 -5.696 -2.002 2.883 1.00 0.00 C ATOM 783 SG CYS A 55 -6.899 -3.324 3.277 1.00 0.00 S ATOM 0 H CYS A 55 -6.597 -2.028 0.296 1.00 0.00 H new ATOM 0 HA CYS A 55 -7.044 -0.388 2.738 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -4.853 -2.418 2.331 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -5.296 -1.577 3.803 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.772 -3.416 2.318 1.00 0.00 H new ATOM 788 N GLU A 56 -5.588 0.458 0.230 1.00 0.00 N ATOM 789 CA GLU A 56 -4.706 1.396 -0.443 1.00 0.00 C ATOM 790 C GLU A 56 -4.576 2.682 0.374 1.00 0.00 C ATOM 791 O GLU A 56 -3.480 3.225 0.514 1.00 0.00 O ATOM 792 CB GLU A 56 -5.201 1.694 -1.860 1.00 0.00 C ATOM 793 CG GLU A 56 -4.494 0.807 -2.886 1.00 0.00 C ATOM 794 CD GLU A 56 -5.492 -0.102 -3.607 1.00 0.00 C ATOM 795 OE1 GLU A 56 -6.282 -0.756 -2.892 1.00 0.00 O ATOM 796 OE2 GLU A 56 -5.444 -0.121 -4.856 1.00 0.00 O ATOM 0 H GLU A 56 -6.372 0.129 -0.334 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.719 0.941 -0.527 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -6.278 1.532 -1.914 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -5.024 2.743 -2.098 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.973 1.430 -3.613 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.738 0.200 -2.388 1.00 0.00 H new ATOM 801 N GLU A 57 -5.708 3.133 0.894 1.00 0.00 N ATOM 802 CA GLU A 57 -5.734 4.345 1.693 1.00 0.00 C ATOM 803 C GLU A 57 -4.521 4.393 2.624 1.00 0.00 C ATOM 804 O GLU A 57 -3.662 5.263 2.488 1.00 0.00 O ATOM 805 CB GLU A 57 -7.038 4.452 2.486 1.00 0.00 C ATOM 806 CG GLU A 57 -7.571 5.886 2.474 1.00 0.00 C ATOM 807 CD GLU A 57 -8.578 6.088 1.340 1.00 0.00 C ATOM 808 OE1 GLU A 57 -9.760 5.749 1.563 1.00 0.00 O ATOM 809 OE2 GLU A 57 -8.141 6.575 0.275 1.00 0.00 O ATOM 0 H GLU A 57 -6.614 2.680 0.777 1.00 0.00 H new ATOM 0 HA GLU A 57 -5.686 5.201 1.020 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -7.783 3.780 2.060 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -6.870 4.131 3.514 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -8.045 6.109 3.430 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -6.742 6.585 2.358 1.00 0.00 H new ATOM 814 N TYR A 58 -4.488 3.447 3.552 1.00 0.00 N ATOM 815 CA TYR A 58 -3.396 3.370 4.505 1.00 0.00 C ATOM 816 C TYR A 58 -2.042 3.442 3.794 1.00 0.00 C ATOM 817 O TYR A 58 -1.264 4.365 4.026 1.00 0.00 O ATOM 818 CB TYR A 58 -3.527 2.007 5.189 1.00 0.00 C ATOM 819 CG TYR A 58 -4.819 1.836 5.990 1.00 0.00 C ATOM 820 CD1 TYR A 58 -5.149 2.747 6.973 1.00 0.00 C ATOM 821 CD2 TYR A 58 -5.657 0.770 5.728 1.00 0.00 C ATOM 822 CE1 TYR A 58 -6.364 2.585 7.726 1.00 0.00 C ATOM 823 CE2 TYR A 58 -6.873 0.608 6.483 1.00 0.00 C ATOM 824 CZ TYR A 58 -7.167 1.524 7.444 1.00 0.00 C ATOM 825 OH TYR A 58 -8.316 1.371 8.156 1.00 0.00 O ATOM 0 H TYR A 58 -5.202 2.727 3.663 1.00 0.00 H new ATOM 0 HA TYR A 58 -3.445 4.199 5.212 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -3.475 1.225 4.431 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -2.676 1.863 5.855 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -4.495 3.582 7.177 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.401 0.058 4.957 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -6.633 3.290 8.498 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -7.536 -0.222 6.290 1.00 0.00 H new ATOM 0 HH TYR A 58 -8.789 0.571 7.846 1.00 0.00 H new ATOM 834 N ILE A 59 -1.803 2.454 2.944 1.00 0.00 N ATOM 835 CA ILE A 59 -0.558 2.394 2.199 1.00 0.00 C ATOM 836 C ILE A 59 -0.260 3.769 1.599 1.00 0.00 C ATOM 837 O ILE A 59 0.881 4.227 1.623 1.00 0.00 O ATOM 838 CB ILE A 59 -0.607 1.269 1.163 1.00 0.00 C ATOM 839 CG1 ILE A 59 -0.799 -0.092 1.839 1.00 0.00 C ATOM 840 CG2 ILE A 59 0.632 1.294 0.265 1.00 0.00 C ATOM 841 CD1 ILE A 59 -1.648 -1.020 0.970 1.00 0.00 C ATOM 0 H ILE A 59 -2.451 1.689 2.755 1.00 0.00 H new ATOM 0 HA ILE A 59 0.271 2.149 2.863 1.00 0.00 H new ATOM 0 HB ILE A 59 -1.472 1.434 0.521 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.172 -0.550 2.025 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -1.278 0.044 2.808 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.571 0.484 -0.462 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.682 2.249 -0.259 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.526 1.167 0.875 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.769 -1.979 1.473 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -2.627 -0.570 0.806 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -1.154 -1.173 0.011 1.00 0.00 H new ATOM 852 N HIS A 60 -1.307 4.389 1.073 1.00 0.00 N ATOM 853 CA HIS A 60 -1.172 5.703 0.468 1.00 0.00 C ATOM 854 C HIS A 60 -0.667 6.700 1.513 1.00 0.00 C ATOM 855 O HIS A 60 0.392 7.302 1.340 1.00 0.00 O ATOM 856 CB HIS A 60 -2.486 6.139 -0.182 1.00 0.00 C ATOM 857 CG HIS A 60 -2.601 5.775 -1.642 1.00 0.00 C ATOM 858 ND1 HIS A 60 -2.293 6.658 -2.662 1.00 0.00 N ATOM 859 CD2 HIS A 60 -2.991 4.614 -2.243 1.00 0.00 C ATOM 860 CE1 HIS A 60 -2.494 6.046 -3.820 1.00 0.00 C ATOM 861 NE2 HIS A 60 -2.926 4.780 -3.559 1.00 0.00 N ATOM 0 H HIS A 60 -2.252 4.005 1.054 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.433 5.665 -0.333 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -3.315 5.686 0.361 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -2.589 7.219 -0.079 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -3.300 3.713 -1.735 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -2.342 6.475 -4.799 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -3.161 4.076 -4.259 1.00 0.00 H new ATOM 868 N ASP A 61 -1.448 6.844 2.572 1.00 0.00 N ATOM 869 CA ASP A 61 -1.094 7.758 3.646 1.00 0.00 C ATOM 870 C ASP A 61 0.330 7.456 4.118 1.00 0.00 C ATOM 871 O ASP A 61 1.084 8.367 4.451 1.00 0.00 O ATOM 872 CB ASP A 61 -2.034 7.594 4.841 1.00 0.00 C ATOM 873 CG ASP A 61 -1.881 8.655 5.933 1.00 0.00 C ATOM 874 OD1 ASP A 61 -0.963 8.486 6.764 1.00 0.00 O ATOM 875 OD2 ASP A 61 -2.686 9.613 5.912 1.00 0.00 O ATOM 0 H ASP A 61 -2.326 6.343 2.711 1.00 0.00 H new ATOM 0 HA ASP A 61 -1.173 8.775 3.263 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -3.062 7.611 4.480 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -1.867 6.612 5.283 1.00 0.00 H new ATOM 879 N PHE A 62 0.653 6.170 4.132 1.00 0.00 N ATOM 880 CA PHE A 62 1.973 5.735 4.557 1.00 0.00 C ATOM 881 C PHE A 62 3.042 6.158 3.548 1.00 0.00 C ATOM 882 O PHE A 62 4.198 6.368 3.914 1.00 0.00 O ATOM 883 CB PHE A 62 1.937 4.208 4.635 1.00 0.00 C ATOM 884 CG PHE A 62 3.303 3.566 4.886 1.00 0.00 C ATOM 885 CD1 PHE A 62 3.814 3.522 6.145 1.00 0.00 C ATOM 886 CD2 PHE A 62 4.006 3.038 3.848 1.00 0.00 C ATOM 887 CE1 PHE A 62 5.081 2.926 6.377 1.00 0.00 C ATOM 888 CE2 PHE A 62 5.274 2.442 4.080 1.00 0.00 C ATOM 889 CZ PHE A 62 5.784 2.398 5.339 1.00 0.00 C ATOM 0 H PHE A 62 0.024 5.416 3.856 1.00 0.00 H new ATOM 0 HA PHE A 62 2.221 6.186 5.518 1.00 0.00 H new ATOM 0 HB2 PHE A 62 1.255 3.911 5.432 1.00 0.00 H new ATOM 0 HB3 PHE A 62 1.528 3.816 3.704 1.00 0.00 H new ATOM 0 HD1 PHE A 62 3.256 3.941 6.969 1.00 0.00 H new ATOM 0 HD2 PHE A 62 3.600 3.072 2.848 1.00 0.00 H new ATOM 0 HE1 PHE A 62 5.487 2.892 7.377 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.833 2.024 3.256 1.00 0.00 H new ATOM 0 HZ PHE A 62 6.748 1.944 5.515 1.00 0.00 H new ATOM 898 N ASN A 63 2.618 6.271 2.298 1.00 0.00 N ATOM 899 CA ASN A 63 3.525 6.664 1.233 1.00 0.00 C ATOM 900 C ASN A 63 3.585 8.192 1.158 1.00 0.00 C ATOM 901 O ASN A 63 4.662 8.767 1.010 1.00 0.00 O ATOM 902 CB ASN A 63 3.042 6.143 -0.123 1.00 0.00 C ATOM 903 CG ASN A 63 3.879 4.947 -0.580 1.00 0.00 C ATOM 904 OD1 ASN A 63 5.057 5.059 -0.881 1.00 0.00 O ATOM 905 ND2 ASN A 63 3.210 3.799 -0.614 1.00 0.00 N ATOM 0 H ASN A 63 1.658 6.097 1.999 1.00 0.00 H new ATOM 0 HA ASN A 63 4.506 6.242 1.453 1.00 0.00 H new ATOM 0 HB2 ASN A 63 1.994 5.852 -0.053 1.00 0.00 H new ATOM 0 HB3 ASN A 63 3.103 6.939 -0.865 1.00 0.00 H new ATOM 0 HD21 ASN A 63 3.681 2.942 -0.905 1.00 0.00 H new ATOM 0 HD22 ASN A 63 2.225 3.775 -0.349 1.00 0.00 H new ATOM 911 N ARG A 64 2.415 8.803 1.264 1.00 0.00 N ATOM 912 CA ARG A 64 2.320 10.252 1.211 1.00 0.00 C ATOM 913 C ARG A 64 2.938 10.871 2.466 1.00 0.00 C ATOM 914 O ARG A 64 3.413 12.006 2.434 1.00 0.00 O ATOM 915 CB ARG A 64 0.864 10.705 1.092 1.00 0.00 C ATOM 916 CG ARG A 64 0.201 10.790 2.469 1.00 0.00 C ATOM 917 CD ARG A 64 0.340 12.196 3.058 1.00 0.00 C ATOM 918 NE ARG A 64 0.238 12.138 4.533 1.00 0.00 N ATOM 919 CZ ARG A 64 -0.904 11.924 5.199 1.00 0.00 C ATOM 920 NH1 ARG A 64 -2.049 11.746 4.527 1.00 0.00 N ATOM 921 NH2 ARG A 64 -0.903 11.888 6.539 1.00 0.00 N ATOM 0 H ARG A 64 1.524 8.321 1.386 1.00 0.00 H new ATOM 0 HA ARG A 64 2.866 10.587 0.329 1.00 0.00 H new ATOM 0 HB2 ARG A 64 0.821 11.678 0.603 1.00 0.00 H new ATOM 0 HB3 ARG A 64 0.313 10.007 0.462 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -0.854 10.529 2.385 1.00 0.00 H new ATOM 0 HG3 ARG A 64 0.657 10.063 3.142 1.00 0.00 H new ATOM 0 HD2 ARG A 64 1.298 12.628 2.768 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -0.437 12.846 2.657 1.00 0.00 H new ATOM 0 HE ARG A 64 1.091 12.269 5.077 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -2.051 11.773 3.507 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -2.918 11.583 5.035 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -0.032 12.024 7.052 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -1.773 11.725 7.045 1.00 0.00 H new ATOM 932 N ARG A 65 2.913 10.099 3.543 1.00 0.00 N ATOM 933 CA ARG A 65 3.466 10.556 4.805 1.00 0.00 C ATOM 934 C ARG A 65 4.880 11.102 4.600 1.00 0.00 C ATOM 935 O ARG A 65 5.163 12.249 4.943 1.00 0.00 O ATOM 936 CB ARG A 65 3.508 9.422 5.832 1.00 0.00 C ATOM 937 CG ARG A 65 2.340 9.529 6.815 1.00 0.00 C ATOM 938 CD ARG A 65 2.520 10.726 7.752 1.00 0.00 C ATOM 939 NE ARG A 65 3.398 10.355 8.883 1.00 0.00 N ATOM 940 CZ ARG A 65 3.600 11.126 9.961 1.00 0.00 C ATOM 941 NH1 ARG A 65 2.988 12.314 10.060 1.00 0.00 N ATOM 942 NH2 ARG A 65 4.414 10.708 10.940 1.00 0.00 N ATOM 0 H ARG A 65 2.518 9.159 3.567 1.00 0.00 H new ATOM 0 HA ARG A 65 2.819 11.348 5.182 1.00 0.00 H new ATOM 0 HB2 ARG A 65 3.470 8.461 5.319 1.00 0.00 H new ATOM 0 HB3 ARG A 65 4.451 9.455 6.377 1.00 0.00 H new ATOM 0 HG2 ARG A 65 1.405 9.631 6.264 1.00 0.00 H new ATOM 0 HG3 ARG A 65 2.267 8.612 7.400 1.00 0.00 H new ATOM 0 HD2 ARG A 65 2.952 11.565 7.206 1.00 0.00 H new ATOM 0 HD3 ARG A 65 1.550 11.055 8.126 1.00 0.00 H new ATOM 0 HE ARG A 65 3.880 9.457 8.840 1.00 0.00 H new ATOM 0 HH11 ARG A 65 2.368 12.632 9.315 1.00 0.00 H new ATOM 0 HH12 ARG A 65 3.142 12.900 10.880 1.00 0.00 H new ATOM 0 HH21 ARG A 65 4.880 9.804 10.865 1.00 0.00 H new ATOM 0 HH22 ARG A 65 4.568 11.294 11.760 1.00 0.00 H new