USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 368 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 29 CYS SG : rot -180:sc= -59.3! USER MOD Set 1.2: A 31 ASN :FLIP amide:sc= -0.906 F(o=-1.8e+02!,f=-1.6e+02) USER MOD Set 1.3: A 33 TYR OH : rot -111:sc= -3.8! USER MOD Set 1.4: A 53 CYS SG : rot 143:sc= -51.3! USER MOD Set 1.5: A 55 GLN : amide:sc= -0.971 K(o=-1.6e+02,f=-1.7e+02) USER MOD Set 1.6: A 56 CYS SG : rot 158:sc= -43.9! USER MOD Set 2.1: A 15 THR OG1 : rot 163:sc= 1.13 USER MOD Set 2.2: A 23 TYR OH : rot 180:sc= -0.581 USER MOD Set 2.3: A 34 HIS :FLIP no HE2:sc= -15.1! C(o=-21!,f=-15!) USER MOD Set 3.1: A 11 CYS SG : rot -160:sc= -42.7! USER MOD Set 3.2: A 13 CYS SG : rot -137:sc= -41.2! USER MOD Set 3.3: A 37 CYS SG : rot -129:sc= -37.5! USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 153:sc= -0.204 (180deg=-1.19) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.0729 X(o=-0.073,f=-0.0073) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.167 F(o=-3!,f=-0.17) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot -33:sc= -3.37! USER MOD Single : B 3 THR OG1 : rot 100:sc= -1.99! USER MOD ----------------------------------------------------------------- ATOM 127 N TYR A 10 -0.133 6.721 -18.940 1.00 25.00 N ATOM 128 CA TYR A 10 0.118 5.479 -18.231 1.00 25.00 C ATOM 129 C TYR A 10 0.704 4.402 -19.149 1.00 25.00 C ATOM 130 O TYR A 10 1.883 4.445 -19.506 1.00 25.00 O ATOM 131 CB TYR A 10 -1.214 5.023 -17.645 1.00 25.00 C ATOM 132 CG TYR A 10 -1.840 6.194 -16.906 1.00 25.00 C ATOM 133 CD1 TYR A 10 -1.100 6.921 -15.960 1.00 25.00 C ATOM 134 CD2 TYR A 10 -3.162 6.559 -17.167 1.00 25.00 C ATOM 135 CE1 TYR A 10 -1.677 7.995 -15.285 1.00 25.00 C ATOM 136 CE2 TYR A 10 -3.733 7.641 -16.488 1.00 25.00 C ATOM 137 CZ TYR A 10 -2.992 8.359 -15.550 1.00 25.00 C ATOM 138 OH TYR A 10 -3.563 9.423 -14.884 1.00 25.00 O ATOM 0 HA TYR A 10 0.858 5.643 -17.447 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -1.878 4.676 -18.437 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -1.062 4.184 -16.966 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -0.076 6.646 -15.754 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -3.743 6.007 -17.891 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -1.102 8.545 -14.555 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -4.756 7.922 -16.692 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.487 9.542 -15.189 1.00 25.00 H new ATOM 148 N CYS A 11 -0.124 3.425 -19.491 1.00 16.66 N ATOM 149 CA CYS A 11 0.289 2.307 -20.324 1.00 16.66 C ATOM 150 C CYS A 11 1.287 2.721 -21.381 1.00 16.66 C ATOM 151 O CYS A 11 1.118 3.718 -22.084 1.00 16.66 O ATOM 152 CB CYS A 11 -0.945 1.686 -21.009 1.00 16.66 C ATOM 153 SG CYS A 11 -0.443 0.519 -22.337 1.00 16.66 S ATOM 0 H CYS A 11 -1.100 3.386 -19.198 1.00 16.66 H new ATOM 0 HA CYS A 11 0.772 1.578 -19.674 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -1.551 1.162 -20.270 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -1.568 2.475 -21.430 1.00 16.66 H new ATOM 0 HG CYS A 11 -1.436 0.341 -23.156 1.00 16.66 H new ATOM 158 N ILE A 12 2.324 1.903 -21.487 1.00 16.66 N ATOM 159 CA ILE A 12 3.376 2.106 -22.459 1.00 16.66 C ATOM 160 C ILE A 12 2.737 2.269 -23.831 1.00 16.66 C ATOM 161 O ILE A 12 3.394 2.584 -24.822 1.00 16.66 O ATOM 162 CB ILE A 12 4.298 0.882 -22.411 1.00 50.00 C ATOM 163 CG1 ILE A 12 3.552 -0.340 -22.959 1.00 50.00 C ATOM 164 CG2 ILE A 12 4.690 0.604 -20.951 1.00 50.00 C ATOM 165 CD1 ILE A 12 4.452 -1.575 -22.884 1.00 50.00 C ATOM 0 H ILE A 12 2.455 1.080 -20.899 1.00 16.66 H new ATOM 0 HA ILE A 12 3.962 3.000 -22.246 1.00 16.66 H new ATOM 0 HB ILE A 12 5.188 1.074 -23.010 1.00 50.00 H new ATOM 0 HG12 ILE A 12 2.640 -0.508 -22.386 1.00 50.00 H new ATOM 0 HG13 ILE A 12 3.251 -0.161 -23.991 1.00 50.00 H new ATOM 0 HG21 ILE A 12 5.346 -0.266 -20.910 1.00 50.00 H new ATOM 0 HG22 ILE A 12 5.210 1.471 -20.543 1.00 50.00 H new ATOM 0 HG23 ILE A 12 3.792 0.410 -20.364 1.00 50.00 H new ATOM 0 HD11 ILE A 12 3.916 -2.440 -23.275 1.00 50.00 H new ATOM 0 HD12 ILE A 12 5.351 -1.407 -23.477 1.00 50.00 H new ATOM 0 HD13 ILE A 12 4.731 -1.759 -21.847 1.00 50.00 H new ATOM 177 N CYS A 13 1.431 2.039 -23.843 1.00 16.66 N ATOM 178 CA CYS A 13 0.619 2.135 -25.042 1.00 16.66 C ATOM 179 C CYS A 13 0.129 3.575 -25.249 1.00 16.66 C ATOM 180 O CYS A 13 -0.439 3.898 -26.291 1.00 16.66 O ATOM 181 CB CYS A 13 -0.574 1.179 -24.898 1.00 16.66 C ATOM 182 SG CYS A 13 -0.443 0.291 -23.294 1.00 16.66 S ATOM 0 H CYS A 13 0.903 1.778 -23.010 1.00 16.66 H new ATOM 0 HA CYS A 13 1.214 1.859 -25.912 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -1.510 1.736 -24.944 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -0.586 0.466 -25.723 1.00 16.66 H new ATOM 0 HG CYS A 13 -0.735 -0.964 -23.468 1.00 16.66 H new ATOM 187 N LYS A 14 0.360 4.427 -24.244 1.00 16.66 N ATOM 188 CA LYS A 14 -0.046 5.838 -24.305 1.00 16.66 C ATOM 189 C LYS A 14 -1.566 6.006 -24.197 1.00 16.66 C ATOM 190 O LYS A 14 -2.242 6.219 -25.202 1.00 16.66 O ATOM 191 CB LYS A 14 0.448 6.482 -25.606 1.00 25.00 C ATOM 192 CG LYS A 14 1.975 6.422 -25.656 1.00 25.00 C ATOM 193 CD LYS A 14 2.479 7.174 -26.891 1.00 25.00 C ATOM 194 CE LYS A 14 3.995 7.012 -27.001 1.00 25.00 C ATOM 195 NZ LYS A 14 4.342 5.564 -26.985 1.00 25.00 N ATOM 0 H LYS A 14 0.827 4.164 -23.376 1.00 16.66 H new ATOM 0 HA LYS A 14 0.410 6.338 -23.450 1.00 16.66 H new ATOM 0 HB2 LYS A 14 0.025 5.962 -26.465 1.00 25.00 H new ATOM 0 HB3 LYS A 14 0.112 7.517 -25.662 1.00 25.00 H new ATOM 0 HG2 LYS A 14 2.396 6.863 -24.752 1.00 25.00 H new ATOM 0 HG3 LYS A 14 2.307 5.384 -25.689 1.00 25.00 H new ATOM 0 HD2 LYS A 14 1.995 6.788 -27.788 1.00 25.00 H new ATOM 0 HD3 LYS A 14 2.219 8.230 -26.818 1.00 25.00 H new ATOM 0 HE2 LYS A 14 4.355 7.473 -27.921 1.00 25.00 H new ATOM 0 HE3 LYS A 14 4.487 7.524 -26.174 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 5.236 5.416 -27.495 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 4.447 5.243 -26.001 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 3.585 5.021 -27.448 1.00 25.00 H new ATOM 208 N THR A 15 -2.098 5.916 -22.972 1.00 25.00 N ATOM 209 CA THR A 15 -3.543 6.067 -22.763 1.00 25.00 C ATOM 210 C THR A 15 -3.851 6.571 -21.346 1.00 25.00 C ATOM 211 O THR A 15 -3.115 6.285 -20.402 1.00 25.00 O ATOM 212 CB THR A 15 -4.230 4.717 -22.997 1.00 50.00 C ATOM 213 OG1 THR A 15 -3.262 3.690 -22.870 1.00 50.00 O ATOM 214 CG2 THR A 15 -4.839 4.668 -24.402 1.00 50.00 C ATOM 0 H THR A 15 -1.560 5.742 -22.123 1.00 25.00 H new ATOM 0 HA THR A 15 -3.921 6.805 -23.470 1.00 25.00 H new ATOM 0 HB THR A 15 -5.026 4.582 -22.265 1.00 50.00 H new ATOM 0 HG1 THR A 15 -3.713 2.830 -22.740 1.00 50.00 H new ATOM 0 HG21 THR A 15 -5.324 3.704 -24.555 1.00 50.00 H new ATOM 0 HG22 THR A 15 -5.575 5.465 -24.508 1.00 50.00 H new ATOM 0 HG23 THR A 15 -4.052 4.800 -25.144 1.00 50.00 H new ATOM 222 N PRO A 16 -4.930 7.310 -21.186 1.00 50.00 N ATOM 223 CA PRO A 16 -5.352 7.864 -19.859 1.00 50.00 C ATOM 224 C PRO A 16 -5.949 6.794 -18.946 1.00 50.00 C ATOM 225 O PRO A 16 -6.080 5.633 -19.335 1.00 50.00 O ATOM 226 CB PRO A 16 -6.402 8.914 -20.231 1.00 50.00 C ATOM 227 CG PRO A 16 -6.995 8.423 -21.510 1.00 50.00 C ATOM 228 CD PRO A 16 -5.871 7.700 -22.254 1.00 50.00 C ATOM 0 HA PRO A 16 -4.511 8.270 -19.297 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -7.160 9.008 -19.454 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -5.950 9.898 -20.356 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -7.830 7.750 -21.318 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -7.383 9.252 -22.102 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -6.245 6.830 -22.794 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -5.395 8.350 -22.988 1.00 50.00 H new ATOM 236 N TYR A 17 -6.302 7.192 -17.722 1.00 25.00 N ATOM 237 CA TYR A 17 -6.872 6.259 -16.762 1.00 25.00 C ATOM 238 C TYR A 17 -8.342 6.062 -17.031 1.00 25.00 C ATOM 239 O TYR A 17 -9.105 7.021 -17.157 1.00 25.00 O ATOM 240 CB TYR A 17 -6.729 6.778 -15.328 1.00 25.00 C ATOM 241 CG TYR A 17 -6.968 5.679 -14.301 1.00 25.00 C ATOM 242 CD1 TYR A 17 -7.187 4.346 -14.686 1.00 25.00 C ATOM 243 CD2 TYR A 17 -6.951 6.003 -12.942 1.00 25.00 C ATOM 244 CE1 TYR A 17 -7.391 3.358 -13.716 1.00 50.00 C ATOM 245 CE2 TYR A 17 -7.154 5.010 -11.978 1.00 25.00 C ATOM 246 CZ TYR A 17 -7.376 3.689 -12.365 1.00 50.00 C ATOM 247 OH TYR A 17 -7.576 2.714 -11.410 1.00 50.00 O ATOM 0 H TYR A 17 -6.202 8.147 -17.379 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.330 5.320 -16.870 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.731 7.193 -15.190 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.438 7.590 -15.163 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -7.198 4.083 -15.733 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -6.780 7.024 -12.635 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.561 2.335 -14.017 1.00 50.00 H new ATOM 0 HE2 TYR A 17 -7.139 5.268 -10.929 1.00 25.00 H new ATOM 0 HH TYR A 17 -7.533 3.117 -10.518 1.00 50.00 H new ATOM 257 N ASP A 18 -8.731 4.817 -17.091 1.00 25.00 N ATOM 258 CA ASP A 18 -10.110 4.468 -17.313 1.00 25.00 C ATOM 259 C ASP A 18 -10.468 3.278 -16.442 1.00 25.00 C ATOM 260 O ASP A 18 -9.841 2.224 -16.536 1.00 25.00 O ATOM 261 CB ASP A 18 -10.311 4.134 -18.783 1.00 50.00 C ATOM 262 CG ASP A 18 -10.406 5.415 -19.611 1.00 50.00 C ATOM 263 OD1 ASP A 18 -10.452 5.307 -20.825 1.00 50.00 O ATOM 264 OD2 ASP A 18 -10.429 6.480 -19.019 1.00 50.00 O ATOM 0 H ASP A 18 -8.105 4.018 -16.988 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.758 5.304 -17.051 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -9.482 3.523 -19.140 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -11.219 3.544 -18.908 1.00 50.00 H new ATOM 270 N GLU A 19 -11.468 3.446 -15.589 1.00 25.00 N ATOM 271 CA GLU A 19 -11.879 2.362 -14.711 1.00 25.00 C ATOM 272 C GLU A 19 -12.288 1.156 -15.547 1.00 25.00 C ATOM 273 O GLU A 19 -12.759 0.146 -15.024 1.00 25.00 O ATOM 274 CB GLU A 19 -13.040 2.809 -13.824 1.00 50.00 C ATOM 275 CG GLU A 19 -12.592 3.984 -12.951 1.00 50.00 C ATOM 276 CD GLU A 19 -13.712 4.378 -11.995 1.00 50.00 C ATOM 277 OE1 GLU A 19 -14.653 5.011 -12.445 1.00 50.00 O ATOM 278 OE2 GLU A 19 -13.612 4.043 -10.826 1.00 50.00 O ATOM 0 H GLU A 19 -12.002 4.309 -15.487 1.00 25.00 H new ATOM 0 HA GLU A 19 -11.042 2.086 -14.069 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.890 3.103 -14.440 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -13.372 1.982 -13.197 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -11.701 3.710 -12.387 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -12.323 4.833 -13.579 1.00 50.00 H new ATOM 286 N SER A 20 -12.067 1.272 -16.852 1.00 50.00 N ATOM 287 CA SER A 20 -12.370 0.190 -17.785 1.00 50.00 C ATOM 288 C SER A 20 -11.064 -0.498 -18.120 1.00 50.00 C ATOM 289 O SER A 20 -11.021 -1.563 -18.736 1.00 50.00 O ATOM 290 CB SER A 20 -13.014 0.744 -19.056 1.00 50.00 C ATOM 291 OG SER A 20 -14.370 1.076 -18.789 1.00 50.00 O ATOM 0 H SER A 20 -11.678 2.107 -17.290 1.00 50.00 H new ATOM 0 HA SER A 20 -13.073 -0.512 -17.337 1.00 50.00 H new ATOM 0 HB2 SER A 20 -12.472 1.626 -19.397 1.00 50.00 H new ATOM 0 HB3 SER A 20 -12.959 0.006 -19.857 1.00 50.00 H new ATOM 0 HG SER A 20 -14.785 1.433 -19.602 1.00 50.00 H new ATOM 297 N LYS A 21 -10.004 0.151 -17.670 1.00 16.66 N ATOM 298 CA LYS A 21 -8.653 -0.310 -17.845 1.00 16.66 C ATOM 299 C LYS A 21 -8.091 -0.502 -16.457 1.00 16.66 C ATOM 300 O LYS A 21 -8.222 0.381 -15.612 1.00 16.66 O ATOM 301 CB LYS A 21 -7.880 0.778 -18.594 1.00 16.66 C ATOM 302 CG LYS A 21 -6.954 0.148 -19.619 1.00 16.66 C ATOM 303 CD LYS A 21 -7.761 -0.313 -20.839 1.00 25.00 C ATOM 304 CE LYS A 21 -6.810 -0.811 -21.929 1.00 50.00 C ATOM 305 NZ LYS A 21 -7.585 -1.546 -22.968 1.00 50.00 N ATOM 0 H LYS A 21 -10.069 1.033 -17.162 1.00 16.66 H new ATOM 0 HA LYS A 21 -8.589 -1.239 -18.412 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.577 1.455 -19.089 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -7.302 1.375 -17.889 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -6.194 0.867 -19.925 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -6.431 -0.700 -19.177 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -8.449 -1.108 -20.552 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -8.366 0.510 -21.219 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -6.284 0.031 -22.380 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -6.053 -1.464 -21.495 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -6.938 -1.884 -23.709 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -8.067 -2.358 -22.532 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -8.291 -0.909 -23.389 1.00 50.00 H new ATOM 318 N PHE A 22 -7.491 -1.643 -16.203 1.00 16.66 N ATOM 319 CA PHE A 22 -6.948 -1.882 -14.886 1.00 16.66 C ATOM 320 C PHE A 22 -5.454 -1.839 -14.932 1.00 16.66 C ATOM 321 O PHE A 22 -4.835 -2.176 -15.943 1.00 16.66 O ATOM 322 CB PHE A 22 -7.418 -3.183 -14.336 1.00 16.66 C ATOM 323 CG PHE A 22 -6.868 -4.257 -15.193 1.00 16.66 C ATOM 324 CD1 PHE A 22 -5.613 -4.777 -14.911 1.00 16.66 C ATOM 325 CD2 PHE A 22 -7.594 -4.702 -16.290 1.00 16.66 C ATOM 326 CE1 PHE A 22 -5.069 -5.750 -15.731 1.00 16.66 C ATOM 327 CE2 PHE A 22 -7.064 -5.681 -17.114 1.00 16.66 C ATOM 328 CZ PHE A 22 -5.793 -6.211 -16.842 1.00 16.66 C ATOM 0 H PHE A 22 -7.368 -2.403 -16.872 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.304 -1.094 -14.222 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -7.084 -3.306 -13.306 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.507 -3.223 -14.324 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -5.061 -4.423 -14.053 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -8.568 -4.286 -16.500 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -4.090 -6.154 -15.517 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -7.628 -6.036 -17.964 1.00 16.66 H new ATOM 0 HZ PHE A 22 -5.374 -6.971 -17.485 1.00 16.66 H new ATOM 338 N TYR A 23 -4.888 -1.340 -13.860 1.00 16.66 N ATOM 339 CA TYR A 23 -3.469 -1.142 -13.814 1.00 16.66 C ATOM 340 C TYR A 23 -2.723 -1.862 -12.740 1.00 16.66 C ATOM 341 O TYR A 23 -3.249 -2.423 -11.779 1.00 16.66 O ATOM 342 CB TYR A 23 -3.228 0.321 -13.607 1.00 16.66 C ATOM 343 CG TYR A 23 -3.892 1.043 -14.725 1.00 16.66 C ATOM 344 CD1 TYR A 23 -5.270 1.205 -14.716 1.00 50.00 C ATOM 345 CD2 TYR A 23 -3.136 1.548 -15.767 1.00 50.00 C ATOM 346 CE1 TYR A 23 -5.889 1.878 -15.753 1.00 50.00 C ATOM 347 CE2 TYR A 23 -3.751 2.222 -16.802 1.00 50.00 C ATOM 348 CZ TYR A 23 -5.133 2.396 -16.803 1.00 50.00 C ATOM 349 OH TYR A 23 -5.748 3.069 -17.838 1.00 50.00 O ATOM 0 H TYR A 23 -5.389 -1.066 -13.015 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.094 -1.548 -14.754 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.632 0.645 -12.648 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.159 0.536 -13.592 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.857 0.807 -13.902 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -2.064 1.415 -15.771 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -6.962 2.003 -15.749 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -3.159 2.616 -17.614 1.00 50.00 H new ATOM 0 HH TYR A 23 -5.072 3.364 -18.484 1.00 50.00 H new ATOM 359 N ILE A 24 -1.446 -1.729 -12.954 1.00 16.66 N ATOM 360 CA ILE A 24 -0.404 -2.238 -12.087 1.00 16.66 C ATOM 361 C ILE A 24 0.769 -1.278 -12.226 1.00 16.66 C ATOM 362 O ILE A 24 1.207 -0.998 -13.347 1.00 16.66 O ATOM 363 CB ILE A 24 0.030 -3.663 -12.468 1.00 16.66 C ATOM 364 CG1 ILE A 24 0.459 -3.709 -13.942 1.00 16.66 C ATOM 365 CG2 ILE A 24 -1.099 -4.679 -12.209 1.00 16.66 C ATOM 366 CD1 ILE A 24 -0.572 -3.019 -14.839 1.00 16.66 C ATOM 0 H ILE A 24 -1.079 -1.242 -13.772 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.768 -2.299 -11.062 1.00 16.66 H new ATOM 0 HB ILE A 24 0.878 -3.937 -11.841 1.00 16.66 H new ATOM 0 HG12 ILE A 24 1.428 -3.224 -14.057 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.582 -4.746 -14.256 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.761 -5.677 -12.488 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -1.363 -4.668 -11.152 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.972 -4.412 -12.804 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -0.242 -3.067 -15.877 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -1.534 -3.522 -14.741 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -0.675 -1.976 -14.539 1.00 16.66 H new ATOM 378 N GLY A 25 1.228 -0.717 -11.113 1.00 16.66 N ATOM 379 CA GLY A 25 2.297 0.269 -11.167 1.00 16.66 C ATOM 380 C GLY A 25 3.704 -0.315 -11.085 1.00 16.66 C ATOM 381 O GLY A 25 4.046 -1.034 -10.146 1.00 16.66 O ATOM 0 H GLY A 25 0.882 -0.925 -10.176 1.00 16.66 H new ATOM 0 HA2 GLY A 25 2.206 0.834 -12.095 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.163 0.976 -10.348 1.00 16.66 H new ATOM 385 N CYS A 26 4.532 0.079 -12.052 1.00 16.66 N ATOM 386 CA CYS A 26 5.930 -0.309 -12.089 1.00 16.66 C ATOM 387 C CYS A 26 6.497 -0.069 -10.688 1.00 16.66 C ATOM 388 O CYS A 26 6.660 1.076 -10.270 1.00 16.66 O ATOM 389 CB CYS A 26 6.633 0.604 -13.124 1.00 16.66 C ATOM 390 SG CYS A 26 7.945 -0.276 -14.086 1.00 16.66 S ATOM 0 H CYS A 26 4.247 0.676 -12.829 1.00 16.66 H new ATOM 0 HA CYS A 26 6.073 -1.352 -12.370 1.00 16.66 H new ATOM 0 HB2 CYS A 26 5.889 1.002 -13.814 1.00 16.66 H new ATOM 0 HB3 CYS A 26 7.077 1.455 -12.608 1.00 16.66 H new ATOM 395 N ASP A 27 6.772 -1.143 -9.955 1.00 16.66 N ATOM 396 CA ASP A 27 7.288 -1.004 -8.603 1.00 16.66 C ATOM 397 C ASP A 27 8.639 -0.350 -8.670 1.00 16.66 C ATOM 398 O ASP A 27 9.040 0.412 -7.789 1.00 16.66 O ATOM 399 CB ASP A 27 7.409 -2.373 -7.934 1.00 25.00 C ATOM 400 CG ASP A 27 7.700 -2.203 -6.447 1.00 25.00 C ATOM 401 OD1 ASP A 27 7.698 -1.072 -5.990 1.00 25.00 O ATOM 402 OD2 ASP A 27 7.920 -3.205 -5.787 1.00 25.00 O ATOM 0 H ASP A 27 6.648 -2.105 -10.271 1.00 16.66 H new ATOM 0 HA ASP A 27 6.604 -0.394 -8.014 1.00 16.66 H new ATOM 0 HB2 ASP A 27 6.486 -2.936 -8.070 1.00 25.00 H new ATOM 0 HB3 ASP A 27 8.206 -2.948 -8.405 1.00 25.00 H new ATOM 408 N ARG A 28 9.331 -0.673 -9.739 1.00 16.66 N ATOM 409 CA ARG A 28 10.650 -0.151 -9.977 1.00 16.66 C ATOM 410 C ARG A 28 10.613 1.019 -10.962 1.00 16.66 C ATOM 411 O ARG A 28 11.427 1.937 -10.860 1.00 16.66 O ATOM 412 CB ARG A 28 11.525 -1.280 -10.510 1.00 16.66 C ATOM 413 CG ARG A 28 12.826 -0.707 -11.044 1.00 16.66 C ATOM 414 CD ARG A 28 13.637 -1.811 -11.720 1.00 50.00 C ATOM 415 NE ARG A 28 13.954 -2.866 -10.765 1.00 50.00 N ATOM 416 CZ ARG A 28 14.922 -2.713 -9.869 1.00 50.00 C ATOM 417 NH1 ARG A 28 15.607 -1.603 -9.831 1.00 50.00 N ATOM 418 NH2 ARG A 28 15.189 -3.672 -9.026 1.00 50.00 N ATOM 0 H ARG A 28 8.992 -1.305 -10.465 1.00 16.66 H new ATOM 0 HA ARG A 28 11.064 0.231 -9.044 1.00 16.66 H new ATOM 0 HB2 ARG A 28 11.731 -1.999 -9.717 1.00 16.66 H new ATOM 0 HB3 ARG A 28 11.001 -1.818 -11.300 1.00 16.66 H new ATOM 0 HG2 ARG A 28 12.618 0.092 -11.756 1.00 16.66 H new ATOM 0 HG3 ARG A 28 13.402 -0.266 -10.230 1.00 16.66 H new ATOM 0 HD2 ARG A 28 13.073 -2.226 -12.556 1.00 50.00 H new ATOM 0 HD3 ARG A 28 14.557 -1.395 -12.131 1.00 50.00 H new ATOM 0 HE ARG A 28 13.423 -3.737 -10.785 1.00 50.00 H new ATOM 0 HH11 ARG A 28 15.399 -0.853 -10.490 1.00 50.00 H new ATOM 0 HH12 ARG A 28 16.350 -1.486 -9.143 1.00 50.00 H new ATOM 0 HH21 ARG A 28 14.654 -4.540 -9.055 1.00 50.00 H new ATOM 0 HH22 ARG A 28 15.933 -3.554 -8.338 1.00 50.00 H new ATOM 431 N CYS A 29 9.686 0.992 -11.928 1.00 16.66 N ATOM 432 CA CYS A 29 9.620 2.071 -12.899 1.00 16.66 C ATOM 433 C CYS A 29 8.748 3.221 -12.377 1.00 16.66 C ATOM 434 O CYS A 29 8.985 4.381 -12.703 1.00 16.66 O ATOM 435 CB CYS A 29 9.087 1.557 -14.244 1.00 16.66 C ATOM 436 SG CYS A 29 8.591 -0.243 -14.163 1.00 16.66 S ATOM 0 H CYS A 29 8.993 0.254 -12.050 1.00 16.66 H new ATOM 0 HA CYS A 29 10.630 2.452 -13.053 1.00 16.66 H new ATOM 0 HB2 CYS A 29 8.228 2.156 -14.546 1.00 16.66 H new ATOM 0 HB3 CYS A 29 9.851 1.688 -15.010 1.00 16.66 H new ATOM 0 HG CYS A 29 8.152 -0.625 -15.326 1.00 16.66 H new ATOM 441 N GLN A 30 7.770 2.880 -11.534 1.00 16.66 N ATOM 442 CA GLN A 30 6.878 3.868 -10.915 1.00 16.66 C ATOM 443 C GLN A 30 5.656 4.256 -11.778 1.00 16.66 C ATOM 444 O GLN A 30 5.005 5.254 -11.470 1.00 16.66 O ATOM 445 CB GLN A 30 7.681 5.134 -10.542 1.00 16.66 C ATOM 446 CG GLN A 30 7.511 6.234 -11.605 1.00 16.66 C ATOM 447 CD GLN A 30 8.713 7.172 -11.583 1.00 16.66 C ATOM 448 OE1 GLN A 30 8.902 7.919 -10.621 1.00 16.66 O ATOM 449 NE2 GLN A 30 9.544 7.179 -12.588 1.00 16.66 N ATOM 0 H GLN A 30 7.573 1.917 -11.261 1.00 16.66 H new ATOM 0 HA GLN A 30 6.472 3.389 -10.024 1.00 16.66 H new ATOM 0 HB2 GLN A 30 7.348 5.506 -9.573 1.00 16.66 H new ATOM 0 HB3 GLN A 30 8.737 4.882 -10.441 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.409 5.784 -12.592 1.00 16.66 H new ATOM 0 HG3 GLN A 30 6.597 6.797 -11.415 1.00 16.66 H new ATOM 0 HE21 GLN A 30 9.387 6.561 -13.384 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.351 7.803 -12.578 1.00 16.66 H new ATOM 458 N ASN A 31 5.304 3.493 -12.831 1.00 16.66 N ATOM 459 CA ASN A 31 4.134 3.855 -13.626 1.00 16.66 C ATOM 460 C ASN A 31 3.265 2.659 -13.942 1.00 16.66 C ATOM 461 O ASN A 31 3.605 1.524 -13.620 1.00 16.66 O ATOM 462 CB ASN A 31 4.497 4.606 -14.881 1.00 16.66 C ATOM 463 CG ASN A 31 5.415 3.778 -15.770 1.00 16.66 C ATOM 464 OD1 ASN A 31 6.150 2.844 -15.241 1.00 50.00 O flip ATOM 465 ND2 ASN A 31 5.466 3.993 -16.982 1.00 50.00 N flip ATOM 0 H ASN A 31 5.797 2.654 -13.136 1.00 16.66 H new ATOM 0 HA ASN A 31 3.549 4.532 -13.003 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.591 4.864 -15.429 1.00 16.66 H new ATOM 0 HB3 ASN A 31 4.988 5.543 -14.618 1.00 16.66 H new ATOM 0 HD21 ASN A 31 4.889 4.726 -17.395 1.00 50.00 H new ATOM 0 HD22 ASN A 31 6.085 3.438 -17.573 1.00 50.00 H new ATOM 472 N TRP A 32 2.092 2.941 -14.499 1.00 16.66 N ATOM 473 CA TRP A 32 1.113 1.898 -14.759 1.00 16.66 C ATOM 474 C TRP A 32 0.770 1.643 -16.217 1.00 16.66 C ATOM 475 O TRP A 32 0.730 2.562 -17.037 1.00 16.66 O ATOM 476 CB TRP A 32 -0.180 2.350 -14.163 1.00 16.66 C ATOM 477 CG TRP A 32 0.114 3.668 -13.687 1.00 16.66 C ATOM 478 CD1 TRP A 32 0.161 4.784 -14.407 1.00 16.66 C ATOM 479 CD2 TRP A 32 0.538 3.973 -12.403 1.00 16.66 C ATOM 480 NE1 TRP A 32 0.525 5.815 -13.576 1.00 16.66 N ATOM 481 CE2 TRP A 32 0.795 5.340 -12.314 1.00 16.66 C ATOM 482 CE3 TRP A 32 0.692 3.173 -11.308 1.00 16.66 C ATOM 483 CZ2 TRP A 32 1.215 5.891 -11.136 1.00 16.66 C ATOM 484 CZ3 TRP A 32 1.109 3.703 -10.141 1.00 16.66 C ATOM 485 CH2 TRP A 32 1.379 5.060 -10.035 1.00 16.66 C ATOM 0 H TRP A 32 1.799 3.878 -14.777 1.00 16.66 H new ATOM 0 HA TRP A 32 1.558 0.990 -14.352 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -0.981 2.360 -14.902 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -0.500 1.693 -13.354 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -0.050 4.866 -15.463 1.00 16.66 H new ATOM 0 HE1 TRP A 32 0.586 6.794 -13.855 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.480 2.116 -11.377 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.415 6.950 -11.063 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 1.234 3.065 -9.279 1.00 16.66 H new ATOM 0 HH2 TRP A 32 1.717 5.471 -9.095 1.00 16.66 H new ATOM 496 N TYR A 33 0.394 0.407 -16.485 1.00 16.66 N ATOM 497 CA TYR A 33 -0.108 0.036 -17.809 1.00 16.66 C ATOM 498 C TYR A 33 -1.269 -0.934 -17.635 1.00 16.66 C ATOM 499 O TYR A 33 -1.435 -1.510 -16.550 1.00 16.66 O ATOM 500 CB TYR A 33 0.992 -0.606 -18.655 1.00 16.66 C ATOM 501 CG TYR A 33 2.300 -0.267 -18.028 1.00 16.66 C ATOM 502 CD1 TYR A 33 2.776 -1.071 -17.008 1.00 16.66 C ATOM 503 CD2 TYR A 33 3.014 0.863 -18.434 1.00 16.66 C ATOM 504 CE1 TYR A 33 3.967 -0.759 -16.382 1.00 16.66 C ATOM 505 CE2 TYR A 33 4.218 1.178 -17.816 1.00 16.66 C ATOM 506 CZ TYR A 33 4.702 0.370 -16.783 1.00 50.00 C ATOM 507 OH TYR A 33 5.888 0.687 -16.157 1.00 50.00 O ATOM 0 H TYR A 33 0.423 -0.359 -15.812 1.00 16.66 H new ATOM 0 HA TYR A 33 -0.443 0.933 -18.329 1.00 16.66 H new ATOM 0 HB2 TYR A 33 0.858 -1.687 -18.700 1.00 16.66 H new ATOM 0 HB3 TYR A 33 0.952 -0.236 -19.680 1.00 16.66 H new ATOM 0 HD1 TYR A 33 2.217 -1.942 -16.701 1.00 16.66 H new ATOM 0 HD2 TYR A 33 2.631 1.490 -19.226 1.00 16.66 H new ATOM 0 HE1 TYR A 33 4.335 -1.384 -15.582 1.00 16.66 H new ATOM 0 HE2 TYR A 33 4.779 2.045 -18.133 1.00 16.66 H new ATOM 0 HH TYR A 33 5.775 1.513 -15.641 1.00 50.00 H new ATOM 517 N HIS A 34 -2.062 -1.128 -18.690 1.00 16.66 N ATOM 518 CA HIS A 34 -3.154 -2.067 -18.612 1.00 16.66 C ATOM 519 C HIS A 34 -2.578 -3.442 -18.792 1.00 16.66 C ATOM 520 O HIS A 34 -1.777 -3.669 -19.693 1.00 16.66 O ATOM 521 CB HIS A 34 -4.193 -1.833 -19.711 1.00 16.66 C ATOM 522 CG HIS A 34 -4.082 -0.430 -20.210 1.00 16.66 C ATOM 523 ND1 HIS A 34 -3.964 0.752 -19.549 1.00 16.66 N flip ATOM 524 CD2 HIS A 34 -4.088 -0.116 -21.557 1.00 16.66 C flip ATOM 525 CE1 HIS A 34 -3.899 1.800 -20.461 1.00 16.66 C flip ATOM 526 NE2 HIS A 34 -3.980 1.217 -21.659 1.00 16.66 N flip ATOM 0 H HIS A 34 -1.963 -0.652 -19.587 1.00 16.66 H new ATOM 0 HA HIS A 34 -3.652 -1.946 -17.650 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -4.036 -2.535 -20.530 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -5.195 -2.014 -19.323 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -3.928 0.855 -18.535 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -4.165 -0.816 -22.376 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -3.804 2.854 -20.247 1.00 16.66 H new ATOM 534 N GLY A 35 -2.966 -4.349 -17.939 1.00 16.66 N ATOM 535 CA GLY A 35 -2.452 -5.693 -18.037 1.00 16.66 C ATOM 536 C GLY A 35 -2.375 -6.131 -19.496 1.00 16.66 C ATOM 537 O GLY A 35 -1.422 -6.795 -19.905 1.00 16.66 O ATOM 0 H GLY A 35 -3.626 -4.190 -17.178 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -1.462 -5.744 -17.583 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -3.094 -6.376 -17.480 1.00 16.66 H new ATOM 541 N ARG A 36 -3.364 -5.726 -20.286 1.00 16.66 N ATOM 542 CA ARG A 36 -3.370 -6.055 -21.705 1.00 16.66 C ATOM 543 C ARG A 36 -2.278 -5.253 -22.385 1.00 16.66 C ATOM 544 O ARG A 36 -1.656 -5.691 -23.352 1.00 16.66 O ATOM 545 CB ARG A 36 -4.728 -5.698 -22.332 1.00 16.66 C ATOM 546 CG ARG A 36 -5.853 -5.919 -21.314 1.00 16.66 C ATOM 547 CD ARG A 36 -5.589 -7.196 -20.519 1.00 50.00 C ATOM 548 NE ARG A 36 -6.841 -7.742 -20.008 1.00 50.00 N ATOM 549 CZ ARG A 36 -7.756 -8.254 -20.826 1.00 50.00 C ATOM 550 NH1 ARG A 36 -7.542 -8.273 -22.113 1.00 50.00 N ATOM 551 NH2 ARG A 36 -8.867 -8.735 -20.342 1.00 50.00 N ATOM 0 H ARG A 36 -4.163 -5.175 -19.971 1.00 16.66 H new ATOM 0 HA ARG A 36 -3.198 -7.124 -21.833 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -4.724 -4.659 -22.661 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -4.902 -6.311 -23.216 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -5.917 -5.066 -20.638 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -6.812 -5.991 -21.828 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -5.096 -7.932 -21.154 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -4.912 -6.984 -19.691 1.00 50.00 H new ATOM 0 HE ARG A 36 -7.018 -7.731 -19.004 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -6.673 -7.895 -22.491 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -8.243 -8.666 -22.741 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -9.034 -8.719 -19.336 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -9.569 -9.128 -20.969 1.00 50.00 H new ATOM 564 N CYS A 37 -2.073 -4.063 -21.849 1.00 16.66 N ATOM 565 CA CYS A 37 -1.078 -3.143 -22.358 1.00 16.66 C ATOM 566 C CYS A 37 0.321 -3.669 -22.096 1.00 16.66 C ATOM 567 O CYS A 37 1.175 -3.710 -22.982 1.00 16.66 O ATOM 568 CB CYS A 37 -1.253 -1.813 -21.633 1.00 16.66 C ATOM 569 SG CYS A 37 -0.661 -0.413 -22.662 1.00 16.66 S ATOM 0 H CYS A 37 -2.594 -3.709 -21.047 1.00 16.66 H new ATOM 0 HA CYS A 37 -1.207 -3.025 -23.434 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -2.304 -1.667 -21.385 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -0.704 -1.834 -20.692 1.00 16.66 H new ATOM 0 HG CYS A 37 0.157 0.321 -21.967 1.00 16.66 H new ATOM 574 N VAL A 38 0.530 -4.059 -20.855 1.00 16.66 N ATOM 575 CA VAL A 38 1.807 -4.581 -20.411 1.00 16.66 C ATOM 576 C VAL A 38 1.944 -6.050 -20.819 1.00 16.66 C ATOM 577 O VAL A 38 3.035 -6.620 -20.766 1.00 16.66 O ATOM 578 CB VAL A 38 1.892 -4.403 -18.885 1.00 16.66 C ATOM 579 CG1 VAL A 38 0.488 -4.362 -18.301 1.00 16.66 C ATOM 580 CG2 VAL A 38 2.624 -5.567 -18.243 1.00 16.66 C ATOM 0 H VAL A 38 -0.181 -4.023 -20.125 1.00 16.66 H new ATOM 0 HA VAL A 38 2.630 -4.040 -20.879 1.00 16.66 H new ATOM 0 HB VAL A 38 2.429 -3.476 -18.685 1.00 16.66 H new ATOM 0 HG11 VAL A 38 0.547 -4.236 -17.220 1.00 16.66 H new ATOM 0 HG12 VAL A 38 -0.062 -3.527 -18.734 1.00 16.66 H new ATOM 0 HG13 VAL A 38 -0.029 -5.294 -18.530 1.00 16.66 H new ATOM 0 HG21 VAL A 38 2.671 -5.417 -17.164 1.00 16.66 H new ATOM 0 HG22 VAL A 38 2.093 -6.494 -18.458 1.00 16.66 H new ATOM 0 HG23 VAL A 38 3.635 -5.627 -18.645 1.00 16.66 H new ATOM 590 N GLY A 39 0.831 -6.652 -21.237 1.00 16.66 N ATOM 591 CA GLY A 39 0.842 -8.052 -21.663 1.00 16.66 C ATOM 592 C GLY A 39 0.814 -9.002 -20.468 1.00 16.66 C ATOM 593 O GLY A 39 1.591 -9.956 -20.411 1.00 16.66 O ATOM 0 H GLY A 39 -0.081 -6.198 -21.290 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -0.019 -8.245 -22.303 1.00 16.66 H new ATOM 0 HA3 GLY A 39 1.733 -8.244 -22.261 1.00 16.66 H new ATOM 597 N ILE A 40 -0.063 -8.726 -19.505 1.00 16.66 N ATOM 598 CA ILE A 40 -0.155 -9.555 -18.302 1.00 16.66 C ATOM 599 C ILE A 40 -1.580 -10.049 -18.049 1.00 16.66 C ATOM 600 O ILE A 40 -2.530 -9.623 -18.707 1.00 16.66 O ATOM 601 CB ILE A 40 0.354 -8.774 -17.088 1.00 16.66 C ATOM 602 CG1 ILE A 40 1.246 -9.695 -16.248 1.00 16.66 C ATOM 603 CG2 ILE A 40 -0.821 -8.262 -16.251 1.00 16.66 C ATOM 604 CD1 ILE A 40 1.511 -9.063 -14.881 1.00 16.66 C ATOM 0 H ILE A 40 -0.715 -7.942 -19.532 1.00 16.66 H new ATOM 0 HA ILE A 40 0.470 -10.433 -18.461 1.00 16.66 H new ATOM 0 HB ILE A 40 0.930 -7.911 -17.423 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.765 -10.665 -16.122 1.00 16.66 H new ATOM 0 HG13 ILE A 40 2.189 -9.872 -16.765 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -0.442 -7.709 -15.392 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -1.443 -7.605 -16.860 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -1.416 -9.107 -15.905 1.00 16.66 H new ATOM 0 HD11 ILE A 40 2.146 -9.724 -14.291 1.00 16.66 H new ATOM 0 HD12 ILE A 40 2.011 -8.104 -15.014 1.00 16.66 H new ATOM 0 HD13 ILE A 40 0.565 -8.909 -14.362 1.00 16.66 H new ATOM 616 N LEU A 41 -1.704 -10.957 -17.082 1.00 16.66 N ATOM 617 CA LEU A 41 -2.993 -11.530 -16.721 1.00 16.66 C ATOM 618 C LEU A 41 -4.005 -10.452 -16.376 1.00 16.66 C ATOM 619 O LEU A 41 -3.672 -9.281 -16.195 1.00 16.66 O ATOM 620 CB LEU A 41 -2.882 -12.495 -15.547 1.00 25.00 C ATOM 621 CG LEU A 41 -1.697 -13.439 -15.760 1.00 25.00 C ATOM 622 CD1 LEU A 41 -1.672 -14.484 -14.643 1.00 50.00 C ATOM 623 CD2 LEU A 41 -1.838 -14.140 -17.115 1.00 50.00 C ATOM 0 H LEU A 41 -0.920 -11.311 -16.534 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.334 -12.080 -17.598 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.753 -11.939 -14.619 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.803 -13.070 -15.449 1.00 25.00 H new ATOM 0 HG LEU A 41 -0.769 -12.867 -15.744 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -0.828 -15.157 -14.794 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -1.570 -13.984 -13.680 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -2.600 -15.056 -14.659 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -0.994 -14.812 -17.266 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -2.765 -14.712 -17.134 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -1.855 -13.395 -17.910 1.00 50.00 H new ATOM 635 N GLN A 42 -5.247 -10.883 -16.308 1.00 16.66 N ATOM 636 CA GLN A 42 -6.366 -10.012 -16.005 1.00 16.66 C ATOM 637 C GLN A 42 -6.421 -9.722 -14.515 1.00 16.66 C ATOM 638 O GLN A 42 -6.447 -8.568 -14.087 1.00 16.66 O ATOM 639 CB GLN A 42 -7.626 -10.745 -16.435 1.00 16.66 C ATOM 640 CG GLN A 42 -8.887 -9.964 -16.064 1.00 16.66 C ATOM 641 CD GLN A 42 -10.070 -10.916 -16.128 1.00 25.00 C ATOM 642 OE1 GLN A 42 -9.839 -12.190 -16.315 1.00 25.00 O flip ATOM 643 NE2 GLN A 42 -11.221 -10.501 -15.998 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.512 -11.856 -16.463 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.266 -9.060 -16.527 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -7.603 -10.908 -17.512 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.654 -11.728 -15.964 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -8.792 -9.542 -15.064 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.033 -9.129 -16.750 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -11.391 -9.506 -15.853 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -12.005 -11.152 -16.036 1.00 25.00 H new ATOM 652 N SER A 43 -6.439 -10.792 -13.738 1.00 16.66 N ATOM 653 CA SER A 43 -6.494 -10.683 -12.294 1.00 16.66 C ATOM 654 C SER A 43 -5.150 -10.197 -11.752 1.00 16.66 C ATOM 655 O SER A 43 -5.058 -9.735 -10.617 1.00 16.66 O ATOM 656 CB SER A 43 -6.870 -12.038 -11.697 1.00 50.00 C ATOM 657 OG SER A 43 -8.085 -12.483 -12.284 1.00 50.00 O ATOM 0 H SER A 43 -6.416 -11.750 -14.088 1.00 16.66 H new ATOM 0 HA SER A 43 -7.253 -9.954 -12.010 1.00 16.66 H new ATOM 0 HB2 SER A 43 -6.077 -12.763 -11.880 1.00 50.00 H new ATOM 0 HB3 SER A 43 -6.983 -11.955 -10.616 1.00 50.00 H new ATOM 0 HG SER A 43 -8.331 -13.353 -11.906 1.00 50.00 H new ATOM 663 N GLU A 44 -4.116 -10.283 -12.589 1.00 16.66 N ATOM 664 CA GLU A 44 -2.775 -9.835 -12.206 1.00 16.66 C ATOM 665 C GLU A 44 -2.848 -8.516 -11.469 1.00 16.66 C ATOM 666 O GLU A 44 -1.904 -8.111 -10.804 1.00 16.66 O ATOM 667 CB GLU A 44 -1.896 -9.699 -13.440 1.00 16.66 C ATOM 668 CG GLU A 44 -0.823 -10.801 -13.433 1.00 16.66 C ATOM 669 CD GLU A 44 0.297 -10.443 -12.463 1.00 25.00 C ATOM 670 OE1 GLU A 44 0.976 -11.351 -12.014 1.00 50.00 O ATOM 671 OE2 GLU A 44 0.464 -9.267 -12.191 1.00 50.00 O ATOM 0 H GLU A 44 -4.180 -10.658 -13.535 1.00 16.66 H new ATOM 0 HA GLU A 44 -2.337 -10.579 -11.541 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.504 -9.775 -14.342 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.423 -8.717 -13.456 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -1.271 -11.752 -13.146 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.417 -10.929 -14.436 1.00 16.66 H new ATOM 679 N ALA A 45 -3.968 -7.842 -11.610 1.00 16.66 N ATOM 680 CA ALA A 45 -4.158 -6.566 -10.953 1.00 16.66 C ATOM 681 C ALA A 45 -4.569 -6.743 -9.477 1.00 16.66 C ATOM 682 O ALA A 45 -4.037 -6.067 -8.600 1.00 16.66 O ATOM 683 CB ALA A 45 -5.224 -5.771 -11.709 1.00 25.00 C ATOM 0 H ALA A 45 -4.760 -8.154 -12.172 1.00 16.66 H new ATOM 0 HA ALA A 45 -3.212 -6.024 -10.963 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -5.374 -4.808 -11.221 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.898 -5.610 -12.736 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -6.161 -6.328 -11.709 1.00 25.00 H new ATOM 689 N GLU A 46 -5.541 -7.626 -9.211 1.00 16.66 N ATOM 690 CA GLU A 46 -6.027 -7.828 -7.834 1.00 16.66 C ATOM 691 C GLU A 46 -5.222 -8.868 -7.039 1.00 16.66 C ATOM 692 O GLU A 46 -4.766 -8.589 -5.930 1.00 16.66 O ATOM 693 CB GLU A 46 -7.497 -8.254 -7.871 1.00 25.00 C ATOM 694 CG GLU A 46 -8.072 -8.259 -6.451 1.00 25.00 C ATOM 695 CD GLU A 46 -8.157 -6.833 -5.917 1.00 25.00 C ATOM 696 OE1 GLU A 46 -8.228 -5.922 -6.727 1.00 50.00 O ATOM 697 OE2 GLU A 46 -8.147 -6.673 -4.708 1.00 50.00 O ATOM 0 H GLU A 46 -6.001 -8.204 -9.915 1.00 16.66 H new ATOM 0 HA GLU A 46 -5.903 -6.875 -7.320 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -8.067 -7.572 -8.502 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -7.586 -9.246 -8.313 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -9.062 -8.715 -6.452 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -7.443 -8.864 -5.797 1.00 25.00 H new ATOM 705 N LEU A 47 -5.071 -10.062 -7.597 1.00 16.66 N ATOM 706 CA LEU A 47 -4.339 -11.144 -6.919 1.00 16.66 C ATOM 707 C LEU A 47 -2.879 -10.845 -6.872 1.00 16.66 C ATOM 708 O LEU A 47 -2.054 -11.736 -6.665 1.00 16.66 O ATOM 709 CB LEU A 47 -4.551 -12.455 -7.680 1.00 16.66 C ATOM 710 CG LEU A 47 -4.490 -12.159 -9.184 1.00 16.66 C ATOM 711 CD1 LEU A 47 -3.218 -11.384 -9.520 1.00 16.66 C ATOM 712 CD2 LEU A 47 -4.491 -13.454 -9.991 1.00 16.66 C ATOM 0 H LEU A 47 -5.441 -10.313 -8.514 1.00 16.66 H new ATOM 0 HA LEU A 47 -4.717 -11.231 -5.900 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -3.786 -13.181 -7.405 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -5.514 -12.893 -7.419 1.00 16.66 H new ATOM 0 HG LEU A 47 -5.369 -11.567 -9.441 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -3.188 -11.181 -10.590 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -3.210 -10.442 -8.971 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -2.347 -11.975 -9.238 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -4.447 -13.220 -11.055 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -3.624 -14.055 -9.716 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -5.402 -14.014 -9.780 1.00 16.66 H new ATOM 724 N ILE A 48 -2.553 -9.608 -7.135 1.00 16.66 N ATOM 725 CA ILE A 48 -1.178 -9.230 -7.201 1.00 16.66 C ATOM 726 C ILE A 48 -0.742 -8.350 -6.040 1.00 16.66 C ATOM 727 O ILE A 48 -1.525 -7.577 -5.487 1.00 16.66 O ATOM 728 CB ILE A 48 -0.987 -8.557 -8.545 1.00 25.00 C ATOM 729 CG1 ILE A 48 0.209 -9.170 -9.238 1.00 25.00 C ATOM 730 CG2 ILE A 48 -0.798 -7.058 -8.394 1.00 25.00 C ATOM 731 CD1 ILE A 48 1.388 -9.156 -8.292 1.00 25.00 C ATOM 0 H ILE A 48 -3.219 -8.854 -7.305 1.00 16.66 H new ATOM 0 HA ILE A 48 -0.540 -10.109 -7.111 1.00 16.66 H new ATOM 0 HB ILE A 48 -1.884 -8.713 -9.145 1.00 25.00 H new ATOM 0 HG12 ILE A 48 -0.016 -10.192 -9.544 1.00 25.00 H new ATOM 0 HG13 ILE A 48 0.446 -8.611 -10.143 1.00 25.00 H new ATOM 0 HG21 ILE A 48 -0.664 -6.607 -9.377 1.00 25.00 H new ATOM 0 HG22 ILE A 48 -1.677 -6.627 -7.914 1.00 25.00 H new ATOM 0 HG23 ILE A 48 0.082 -6.862 -7.782 1.00 25.00 H new ATOM 0 HD11 ILE A 48 2.255 -9.597 -8.784 1.00 25.00 H new ATOM 0 HD12 ILE A 48 1.615 -8.128 -8.009 1.00 25.00 H new ATOM 0 HD13 ILE A 48 1.145 -9.733 -7.400 1.00 25.00 H new ATOM 743 N ASP A 49 0.526 -8.506 -5.670 1.00 25.00 N ATOM 744 CA ASP A 49 1.093 -7.764 -4.563 1.00 25.00 C ATOM 745 C ASP A 49 2.624 -7.803 -4.610 1.00 25.00 C ATOM 746 O ASP A 49 3.282 -7.916 -3.576 1.00 25.00 O ATOM 747 CB ASP A 49 0.599 -8.401 -3.276 1.00 25.00 C ATOM 748 CG ASP A 49 1.133 -7.647 -2.063 1.00 25.00 C ATOM 749 OD1 ASP A 49 1.803 -6.648 -2.257 1.00 50.00 O ATOM 750 OD2 ASP A 49 0.863 -8.081 -0.955 1.00 50.00 O ATOM 0 H ASP A 49 1.178 -9.144 -6.127 1.00 25.00 H new ATOM 0 HA ASP A 49 0.785 -6.720 -4.620 1.00 25.00 H new ATOM 0 HB2 ASP A 49 -0.491 -8.402 -3.259 1.00 25.00 H new ATOM 0 HB3 ASP A 49 0.919 -9.442 -3.233 1.00 25.00 H new ATOM 756 N GLU A 50 3.182 -7.712 -5.817 1.00 16.66 N ATOM 757 CA GLU A 50 4.626 -7.742 -6.005 1.00 16.66 C ATOM 758 C GLU A 50 4.938 -7.548 -7.483 1.00 16.66 C ATOM 759 O GLU A 50 6.048 -7.822 -7.941 1.00 16.66 O ATOM 760 CB GLU A 50 5.198 -9.081 -5.526 1.00 50.00 C ATOM 761 CG GLU A 50 4.694 -10.212 -6.427 1.00 50.00 C ATOM 762 CD GLU A 50 5.125 -11.560 -5.862 1.00 50.00 C ATOM 763 OE1 GLU A 50 5.858 -11.564 -4.887 1.00 50.00 O ATOM 764 OE2 GLU A 50 4.717 -12.569 -6.413 1.00 50.00 O ATOM 0 H GLU A 50 2.649 -7.616 -6.682 1.00 16.66 H new ATOM 0 HA GLU A 50 5.082 -6.942 -5.422 1.00 16.66 H new ATOM 0 HB2 GLU A 50 6.287 -9.048 -5.543 1.00 50.00 H new ATOM 0 HB3 GLU A 50 4.900 -9.266 -4.494 1.00 50.00 H new ATOM 0 HG2 GLU A 50 3.607 -10.171 -6.503 1.00 50.00 H new ATOM 0 HG3 GLU A 50 5.089 -10.088 -7.435 1.00 50.00 H new ATOM 772 N TYR A 51 3.937 -7.079 -8.224 1.00 16.66 N ATOM 773 CA TYR A 51 4.086 -6.852 -9.650 1.00 16.66 C ATOM 774 C TYR A 51 5.015 -5.695 -9.935 1.00 16.66 C ATOM 775 O TYR A 51 5.065 -4.711 -9.197 1.00 16.66 O ATOM 776 CB TYR A 51 2.734 -6.549 -10.299 1.00 16.66 C ATOM 777 CG TYR A 51 2.964 -5.813 -11.605 1.00 16.66 C ATOM 778 CD1 TYR A 51 3.236 -4.438 -11.589 1.00 16.66 C ATOM 779 CD2 TYR A 51 2.921 -6.502 -12.823 1.00 16.66 C ATOM 780 CE1 TYR A 51 3.457 -3.753 -12.789 1.00 16.66 C ATOM 781 CE2 TYR A 51 3.140 -5.813 -14.023 1.00 16.66 C ATOM 782 CZ TYR A 51 3.408 -4.443 -14.007 1.00 16.66 C ATOM 783 OH TYR A 51 3.605 -3.768 -15.193 1.00 16.66 O ATOM 0 H TYR A 51 3.014 -6.850 -7.855 1.00 16.66 H new ATOM 0 HA TYR A 51 4.507 -7.766 -10.068 1.00 16.66 H new ATOM 0 HB2 TYR A 51 2.188 -7.475 -10.480 1.00 16.66 H new ATOM 0 HB3 TYR A 51 2.123 -5.944 -9.629 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.275 -3.907 -10.650 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.719 -7.563 -12.837 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.665 -2.693 -12.776 1.00 16.66 H new ATOM 0 HE2 TYR A 51 3.101 -6.343 -14.963 1.00 16.66 H new ATOM 0 HH TYR A 51 3.252 -2.857 -15.113 1.00 16.66 H new ATOM 793 N VAL A 52 5.706 -5.813 -11.049 1.00 16.66 N ATOM 794 CA VAL A 52 6.597 -4.775 -11.504 1.00 16.66 C ATOM 795 C VAL A 52 6.331 -4.522 -12.972 1.00 16.66 C ATOM 796 O VAL A 52 5.751 -5.364 -13.656 1.00 16.66 O ATOM 797 CB VAL A 52 8.046 -5.157 -11.275 1.00 50.00 C ATOM 798 CG1 VAL A 52 8.915 -3.929 -11.577 1.00 50.00 C ATOM 799 CG2 VAL A 52 8.211 -5.598 -9.813 1.00 50.00 C ATOM 0 H VAL A 52 5.664 -6.629 -11.660 1.00 16.66 H new ATOM 0 HA VAL A 52 6.414 -3.864 -10.934 1.00 16.66 H new ATOM 0 HB VAL A 52 8.349 -5.979 -11.924 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.964 -4.178 -11.419 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.766 -3.624 -12.613 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.633 -3.111 -10.914 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.249 -5.876 -9.632 1.00 50.00 H new ATOM 0 HG22 VAL A 52 7.935 -4.777 -9.152 1.00 50.00 H new ATOM 0 HG23 VAL A 52 7.566 -6.454 -9.616 1.00 50.00 H new ATOM 809 N CYS A 53 6.731 -3.364 -13.451 1.00 16.66 N ATOM 810 CA CYS A 53 6.506 -3.017 -14.805 1.00 16.66 C ATOM 811 C CYS A 53 7.473 -3.725 -15.685 1.00 16.66 C ATOM 812 O CYS A 53 8.552 -4.137 -15.257 1.00 16.66 O ATOM 813 CB CYS A 53 6.635 -1.519 -15.008 1.00 16.66 C ATOM 814 SG CYS A 53 8.211 -0.864 -14.273 1.00 16.66 S ATOM 0 H CYS A 53 7.216 -2.653 -12.904 1.00 16.66 H new ATOM 0 HA CYS A 53 5.492 -3.319 -15.067 1.00 16.66 H new ATOM 0 HB2 CYS A 53 6.608 -1.292 -16.074 1.00 16.66 H new ATOM 0 HB3 CYS A 53 5.783 -1.015 -14.552 1.00 16.66 H new ATOM 0 HG CYS A 53 8.690 0.073 -15.037 1.00 16.66 H new ATOM 819 N PRO A 54 7.110 -3.869 -16.897 1.00 16.66 N ATOM 820 CA PRO A 54 7.957 -4.541 -17.879 1.00 16.66 C ATOM 821 C PRO A 54 9.082 -3.625 -18.326 1.00 16.66 C ATOM 822 O PRO A 54 10.164 -4.077 -18.698 1.00 16.66 O ATOM 823 CB PRO A 54 6.961 -4.846 -18.966 1.00 16.66 C ATOM 824 CG PRO A 54 6.035 -3.695 -18.963 1.00 16.66 C ATOM 825 CD PRO A 54 5.838 -3.397 -17.495 1.00 16.66 C ATOM 0 HA PRO A 54 8.475 -5.432 -17.523 1.00 16.66 H new ATOM 0 HB2 PRO A 54 7.452 -4.956 -19.933 1.00 16.66 H new ATOM 0 HB3 PRO A 54 6.433 -5.779 -18.768 1.00 16.66 H new ATOM 0 HG2 PRO A 54 6.457 -2.840 -19.492 1.00 16.66 H new ATOM 0 HG3 PRO A 54 5.092 -3.939 -19.452 1.00 16.66 H new ATOM 0 HD2 PRO A 54 5.675 -2.334 -17.315 1.00 16.66 H new ATOM 0 HD3 PRO A 54 4.977 -3.925 -17.086 1.00 16.66 H new ATOM 833 N GLN A 55 8.825 -2.325 -18.230 1.00 16.66 N ATOM 834 CA GLN A 55 9.834 -1.338 -18.567 1.00 16.66 C ATOM 835 C GLN A 55 10.916 -1.384 -17.504 1.00 16.66 C ATOM 836 O GLN A 55 12.100 -1.202 -17.787 1.00 16.66 O ATOM 837 CB GLN A 55 9.220 0.062 -18.622 1.00 16.66 C ATOM 838 CG GLN A 55 8.203 0.133 -19.758 1.00 16.66 C ATOM 839 CD GLN A 55 7.642 1.547 -19.865 1.00 50.00 C ATOM 840 OE1 GLN A 55 7.046 2.053 -18.913 1.00 50.00 O ATOM 841 NE2 GLN A 55 7.808 2.223 -20.968 1.00 50.00 N ATOM 0 H GLN A 55 7.933 -1.936 -17.924 1.00 16.66 H new ATOM 0 HA GLN A 55 10.254 -1.562 -19.548 1.00 16.66 H new ATOM 0 HB2 GLN A 55 8.737 0.295 -17.673 1.00 16.66 H new ATOM 0 HB3 GLN A 55 10.001 0.807 -18.773 1.00 16.66 H new ATOM 0 HG2 GLN A 55 8.675 -0.153 -20.698 1.00 16.66 H new ATOM 0 HG3 GLN A 55 7.395 -0.576 -19.579 1.00 16.66 H new ATOM 0 HE21 GLN A 55 8.302 1.802 -21.755 1.00 50.00 H new ATOM 0 HE22 GLN A 55 7.444 3.173 -21.044 1.00 50.00 H new ATOM 850 N CYS A 56 10.484 -1.645 -16.271 1.00 16.66 N ATOM 851 CA CYS A 56 11.402 -1.734 -15.150 1.00 16.66 C ATOM 852 C CYS A 56 12.021 -3.130 -15.086 1.00 16.66 C ATOM 853 O CYS A 56 13.219 -3.282 -14.847 1.00 16.66 O ATOM 854 CB CYS A 56 10.677 -1.456 -13.825 1.00 16.66 C ATOM 855 SG CYS A 56 8.945 -0.884 -14.106 1.00 16.66 S ATOM 0 H CYS A 56 9.505 -1.797 -16.029 1.00 16.66 H new ATOM 0 HA CYS A 56 12.181 -0.986 -15.298 1.00 16.66 H new ATOM 0 HB2 CYS A 56 10.668 -2.361 -13.218 1.00 16.66 H new ATOM 0 HB3 CYS A 56 11.224 -0.700 -13.262 1.00 16.66 H new ATOM 0 HG CYS A 56 8.237 -1.104 -13.038 1.00 16.66 H new ATOM 954 N ARG B 2 2.619 -1.946 -5.908 1.00 0.00 N ATOM 955 CA ARG B 2 2.085 -0.621 -6.189 1.00 0.00 C ATOM 956 C ARG B 2 0.958 -0.728 -7.214 1.00 0.00 C ATOM 957 O ARG B 2 0.743 0.175 -8.022 1.00 0.00 O ATOM 958 CB ARG B 2 3.208 0.261 -6.727 1.00 0.00 C ATOM 959 CG ARG B 2 2.828 1.738 -6.606 1.00 0.00 C ATOM 960 CD ARG B 2 3.994 2.580 -7.116 1.00 0.00 C ATOM 961 NE ARG B 2 4.430 2.066 -8.412 1.00 0.00 N ATOM 962 CZ ARG B 2 4.186 2.719 -9.544 1.00 0.00 C ATOM 963 NH1 ARG B 2 3.630 3.896 -9.521 1.00 0.00 N ATOM 964 NH2 ARG B 2 4.526 2.183 -10.683 1.00 0.00 N ATOM 0 HA ARG B 2 1.684 -0.179 -5.277 1.00 0.00 H new ATOM 0 HB2 ARG B 2 4.127 0.069 -6.174 1.00 0.00 H new ATOM 0 HB3 ARG B 2 3.406 0.014 -7.770 1.00 0.00 H new ATOM 0 HG2 ARG B 2 1.928 1.947 -7.185 1.00 0.00 H new ATOM 0 HG3 ARG B 2 2.605 1.988 -5.569 1.00 0.00 H new ATOM 0 HD2 ARG B 2 3.691 3.623 -7.209 1.00 0.00 H new ATOM 0 HD3 ARG B 2 4.819 2.550 -6.404 1.00 0.00 H new ATOM 0 HE ARG B 2 4.936 1.181 -8.449 1.00 0.00 H new ATOM 0 HH11 ARG B 2 3.378 4.324 -8.630 1.00 0.00 H new ATOM 0 HH12 ARG B 2 3.446 4.390 -10.394 1.00 0.00 H new ATOM 0 HH21 ARG B 2 4.976 1.268 -10.702 1.00 0.00 H new ATOM 0 HH22 ARG B 2 4.342 2.679 -11.555 1.00 0.00 H new ATOM 977 N THR B 3 0.251 -1.853 -7.177 1.00 0.00 N ATOM 978 CA THR B 3 -0.847 -2.100 -8.106 1.00 0.00 C ATOM 979 C THR B 3 -1.978 -1.094 -7.903 1.00 0.00 C ATOM 980 O THR B 3 -2.314 -0.748 -6.771 1.00 0.00 O ATOM 981 CB THR B 3 -1.383 -3.520 -7.894 1.00 0.00 C ATOM 982 OG1 THR B 3 -0.319 -4.449 -8.049 1.00 0.00 O ATOM 983 CG2 THR B 3 -2.482 -3.829 -8.917 1.00 0.00 C ATOM 0 H THR B 3 0.419 -2.609 -6.513 1.00 0.00 H new ATOM 0 HA THR B 3 -0.469 -1.990 -9.122 1.00 0.00 H new ATOM 0 HB THR B 3 -1.802 -3.598 -6.891 1.00 0.00 H new ATOM 0 HG1 THR B 3 0.010 -4.719 -7.166 1.00 0.00 H new ATOM 0 HG21 THR B 3 -2.855 -4.841 -8.756 1.00 0.00 H new ATOM 0 HG22 THR B 3 -3.300 -3.118 -8.799 1.00 0.00 H new ATOM 0 HG23 THR B 3 -2.074 -3.749 -9.925 1.00 0.00 H new