USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=17 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 11 CYS SG : rot 134:sc= -47! USER MOD Set 1.2: A 13 CYS SG : rot -76:sc= -44! USER MOD Set 1.3: A 23 TYR OH : rot 116:sc= -0.179 USER MOD Set 1.4: A 34 HIS : no HE2:sc= -28.3! C(o=-1.7e+02!,f=-2.5e+02!) USER MOD Set 1.5: A 37 CYS SG : rot 108:sc= -50.4! USER MOD Set 2.1: A 29 CYS SG : rot -39:sc= -55.7! USER MOD Set 2.2: A 31 ASN : amide:sc= -1.19 K(o=-1.5e+02,f=-1.5e+02!) USER MOD Set 2.3: A 33 TYR OH : rot -164:sc= -2.58! USER MOD Set 2.4: A 53 CYS SG : rot -147:sc= -47! USER MOD Set 2.5: A 56 CYS SG : rot 33:sc= -45! USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 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= 0.0299 X(o=0.03,f=0) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.227 F(o=-0.93,f=-0.23) USER MOD Single : A 43 SER OG : rot -26:sc= 0.156 USER MOD Single : A 51 TYR OH : rot -23:sc= -1.56! USER MOD Single : A 55 GLN : amide:sc= -0.224 K(o=-0.22,f=-0.88) USER MOD Single : B 3 THR OG1 : rot 140:sc= -1.46 USER MOD ----------------------------------------------------------------- ATOM 127 N TYR A 10 -0.016 6.955 -18.975 1.00 25.00 N ATOM 128 CA TYR A 10 0.262 5.727 -18.240 1.00 25.00 C ATOM 129 C TYR A 10 0.777 4.617 -19.165 1.00 25.00 C ATOM 130 O TYR A 10 1.893 4.667 -19.679 1.00 25.00 O ATOM 131 CB TYR A 10 -1.040 5.261 -17.583 1.00 25.00 C ATOM 132 CG TYR A 10 -1.705 6.412 -16.858 1.00 25.00 C ATOM 133 CD1 TYR A 10 -0.988 7.190 -15.940 1.00 25.00 C ATOM 134 CD2 TYR A 10 -3.053 6.698 -17.097 1.00 25.00 C ATOM 135 CE1 TYR A 10 -1.611 8.237 -15.265 1.00 25.00 C ATOM 136 CE2 TYR A 10 -3.670 7.751 -16.419 1.00 25.00 C ATOM 137 CZ TYR A 10 -2.953 8.517 -15.503 1.00 25.00 C ATOM 138 OH TYR A 10 -3.572 9.555 -14.837 1.00 25.00 O ATOM 0 HA TYR A 10 1.034 5.930 -17.498 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -1.714 4.861 -18.340 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -0.832 4.452 -16.882 1.00 25.00 H new ATOM 0 HD1 TYR A 10 0.054 6.977 -15.754 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -3.615 6.106 -17.804 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -1.053 8.831 -14.557 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -4.710 7.973 -16.606 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.508 9.614 -15.121 1.00 25.00 H new ATOM 148 N CYS A 11 -0.069 3.607 -19.331 1.00 16.66 N ATOM 149 CA CYS A 11 0.214 2.435 -20.138 1.00 16.66 C ATOM 150 C CYS A 11 1.058 2.757 -21.349 1.00 16.66 C ATOM 151 O CYS A 11 0.758 3.650 -22.142 1.00 16.66 O ATOM 152 CB CYS A 11 -1.141 1.837 -20.567 1.00 16.66 C ATOM 153 SG CYS A 11 -1.065 0.930 -22.166 1.00 16.66 S ATOM 0 H CYS A 11 -0.991 3.584 -18.896 1.00 16.66 H new ATOM 0 HA CYS A 11 0.793 1.723 -19.550 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -1.493 1.159 -19.789 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -1.875 2.639 -20.647 1.00 16.66 H new ATOM 0 HG CYS A 11 -1.683 -0.208 -22.049 1.00 16.66 H new ATOM 158 N ILE A 12 2.118 1.975 -21.466 1.00 16.66 N ATOM 159 CA ILE A 12 3.059 2.085 -22.554 1.00 16.66 C ATOM 160 C ILE A 12 2.298 2.099 -23.876 1.00 16.66 C ATOM 161 O ILE A 12 2.869 2.295 -24.947 1.00 16.66 O ATOM 162 CB ILE A 12 4.017 0.884 -22.456 1.00 50.00 C ATOM 163 CG1 ILE A 12 3.264 -0.409 -22.798 1.00 50.00 C ATOM 164 CG2 ILE A 12 4.528 0.773 -21.005 1.00 50.00 C ATOM 165 CD1 ILE A 12 4.233 -1.593 -22.832 1.00 50.00 C ATOM 0 H ILE A 12 2.347 1.239 -20.798 1.00 16.66 H new ATOM 0 HA ILE A 12 3.635 3.009 -22.501 1.00 16.66 H new ATOM 0 HB ILE A 12 4.846 1.026 -23.150 1.00 50.00 H new ATOM 0 HG12 ILE A 12 2.483 -0.590 -22.059 1.00 50.00 H new ATOM 0 HG13 ILE A 12 2.770 -0.306 -23.764 1.00 50.00 H new ATOM 0 HG21 ILE A 12 5.208 -0.075 -20.923 1.00 50.00 H new ATOM 0 HG22 ILE A 12 5.054 1.688 -20.734 1.00 50.00 H new ATOM 0 HG23 ILE A 12 3.683 0.627 -20.332 1.00 50.00 H new ATOM 0 HD11 ILE A 12 3.686 -2.504 -23.076 1.00 50.00 H new ATOM 0 HD12 ILE A 12 4.998 -1.416 -23.588 1.00 50.00 H new ATOM 0 HD13 ILE A 12 4.706 -1.704 -21.856 1.00 50.00 H new ATOM 177 N CYS A 13 0.991 1.884 -23.766 1.00 16.66 N ATOM 178 CA CYS A 13 0.099 1.857 -24.915 1.00 16.66 C ATOM 179 C CYS A 13 -0.413 3.268 -25.241 1.00 16.66 C ATOM 180 O CYS A 13 -1.119 3.459 -26.232 1.00 16.66 O ATOM 181 CB CYS A 13 -1.082 0.916 -24.623 1.00 16.66 C ATOM 182 SG CYS A 13 -1.147 0.524 -22.826 1.00 16.66 S ATOM 0 H CYS A 13 0.522 1.723 -22.875 1.00 16.66 H new ATOM 0 HA CYS A 13 0.650 1.490 -25.781 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -2.016 1.384 -24.935 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -0.977 -0.003 -25.200 1.00 16.66 H new ATOM 0 HG CYS A 13 -0.220 -0.340 -22.536 1.00 16.66 H new ATOM 187 N LYS A 14 -0.042 4.246 -24.410 1.00 16.66 N ATOM 188 CA LYS A 14 -0.448 5.642 -24.622 1.00 16.66 C ATOM 189 C LYS A 14 -1.946 5.866 -24.390 1.00 16.66 C ATOM 190 O LYS A 14 -2.716 5.961 -25.347 1.00 16.66 O ATOM 191 CB LYS A 14 -0.091 6.094 -26.044 1.00 25.00 C ATOM 192 CG LYS A 14 1.427 6.063 -26.234 1.00 25.00 C ATOM 193 CD LYS A 14 1.776 6.614 -27.620 1.00 25.00 C ATOM 194 CE LYS A 14 3.288 6.514 -27.855 1.00 25.00 C ATOM 195 NZ LYS A 14 3.610 5.199 -28.479 1.00 25.00 N ATOM 0 H LYS A 14 0.538 4.099 -23.584 1.00 16.66 H new ATOM 0 HA LYS A 14 0.097 6.235 -23.888 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -0.571 5.442 -26.774 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -0.468 7.101 -26.220 1.00 25.00 H new ATOM 0 HG2 LYS A 14 1.914 6.657 -25.461 1.00 25.00 H new ATOM 0 HG3 LYS A 14 1.797 5.043 -26.132 1.00 25.00 H new ATOM 0 HD2 LYS A 14 1.242 6.055 -28.388 1.00 25.00 H new ATOM 0 HD3 LYS A 14 1.455 7.652 -27.700 1.00 25.00 H new ATOM 0 HE2 LYS A 14 3.620 7.326 -28.502 1.00 25.00 H new ATOM 0 HE3 LYS A 14 3.821 6.620 -26.910 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 4.636 5.132 -28.638 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 3.307 4.431 -27.847 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 3.113 5.115 -29.388 1.00 25.00 H new ATOM 208 N THR A 15 -2.356 5.971 -23.124 1.00 25.00 N ATOM 209 CA THR A 15 -3.767 6.207 -22.810 1.00 25.00 C ATOM 210 C THR A 15 -3.935 6.758 -21.387 1.00 25.00 C ATOM 211 O THR A 15 -3.218 6.355 -20.471 1.00 25.00 O ATOM 212 CB THR A 15 -4.561 4.900 -22.992 1.00 50.00 C ATOM 213 OG1 THR A 15 -5.564 5.097 -23.979 1.00 50.00 O ATOM 214 CG2 THR A 15 -5.225 4.471 -21.678 1.00 50.00 C ATOM 0 H THR A 15 -1.743 5.898 -22.312 1.00 25.00 H new ATOM 0 HA THR A 15 -4.158 6.958 -23.496 1.00 25.00 H new ATOM 0 HB THR A 15 -3.870 4.116 -23.303 1.00 50.00 H new ATOM 0 HG1 THR A 15 -6.071 4.267 -24.100 1.00 50.00 H new ATOM 0 HG21 THR A 15 -5.779 3.546 -21.835 1.00 50.00 H new ATOM 0 HG22 THR A 15 -4.459 4.311 -20.919 1.00 50.00 H new ATOM 0 HG23 THR A 15 -5.909 5.251 -21.345 1.00 50.00 H new ATOM 222 N PRO A 16 -4.875 7.657 -21.184 1.00 50.00 N ATOM 223 CA PRO A 16 -5.147 8.249 -19.840 1.00 50.00 C ATOM 224 C PRO A 16 -5.827 7.235 -18.921 1.00 50.00 C ATOM 225 O PRO A 16 -5.901 6.051 -19.250 1.00 50.00 O ATOM 226 CB PRO A 16 -6.064 9.436 -20.142 1.00 50.00 C ATOM 227 CG PRO A 16 -6.758 9.075 -21.414 1.00 50.00 C ATOM 228 CD PRO A 16 -5.782 8.208 -22.211 1.00 50.00 C ATOM 0 HA PRO A 16 -4.238 8.548 -19.318 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -6.778 9.598 -19.335 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -5.493 10.358 -20.252 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -7.682 8.533 -21.211 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -7.030 9.969 -21.975 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -6.301 7.416 -22.752 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -5.238 8.796 -22.951 1.00 50.00 H new ATOM 236 N TYR A 17 -6.312 7.682 -17.762 1.00 25.00 N ATOM 237 CA TYR A 17 -6.953 6.760 -16.840 1.00 25.00 C ATOM 238 C TYR A 17 -8.394 6.527 -17.216 1.00 25.00 C ATOM 239 O TYR A 17 -9.172 7.463 -17.400 1.00 25.00 O ATOM 240 CB TYR A 17 -6.927 7.281 -15.402 1.00 25.00 C ATOM 241 CG TYR A 17 -7.117 6.146 -14.400 1.00 25.00 C ATOM 242 CD1 TYR A 17 -7.235 4.803 -14.811 1.00 25.00 C ATOM 243 CD2 TYR A 17 -7.148 6.448 -13.037 1.00 25.00 C ATOM 244 CE1 TYR A 17 -7.387 3.786 -13.860 1.00 50.00 C ATOM 245 CE2 TYR A 17 -7.297 5.426 -12.093 1.00 25.00 C ATOM 246 CZ TYR A 17 -7.417 4.098 -12.503 1.00 50.00 C ATOM 247 OH TYR A 17 -7.558 3.097 -11.566 1.00 50.00 O ATOM 0 H TYR A 17 -6.273 8.652 -17.450 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.389 5.830 -16.904 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.978 7.783 -15.211 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.713 8.024 -15.267 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -7.208 4.557 -15.862 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -7.057 7.473 -12.711 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.481 2.759 -14.179 1.00 50.00 H new ATOM 0 HE2 TYR A 17 -7.319 5.667 -11.040 1.00 25.00 H new ATOM 0 HH TYR A 17 -7.558 3.488 -10.667 1.00 50.00 H new ATOM 257 N ASP A 18 -8.737 5.270 -17.291 1.00 25.00 N ATOM 258 CA ASP A 18 -10.086 4.872 -17.607 1.00 25.00 C ATOM 259 C ASP A 18 -10.460 3.676 -16.751 1.00 25.00 C ATOM 260 O ASP A 18 -9.869 2.606 -16.883 1.00 25.00 O ATOM 261 CB ASP A 18 -10.176 4.522 -19.084 1.00 50.00 C ATOM 262 CG ASP A 18 -10.247 5.793 -19.926 1.00 50.00 C ATOM 263 OD1 ASP A 18 -10.341 6.861 -19.345 1.00 50.00 O ATOM 264 OD2 ASP A 18 -10.208 5.679 -21.140 1.00 50.00 O ATOM 0 H ASP A 18 -8.094 4.494 -17.136 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.779 5.688 -17.400 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -9.309 3.931 -19.378 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -11.058 3.907 -19.266 1.00 50.00 H new ATOM 270 N GLU A 19 -11.437 3.856 -15.868 1.00 25.00 N ATOM 271 CA GLU A 19 -11.864 2.767 -14.997 1.00 25.00 C ATOM 272 C GLU A 19 -12.280 1.569 -15.840 1.00 25.00 C ATOM 273 O GLU A 19 -12.764 0.562 -15.325 1.00 25.00 O ATOM 274 CB GLU A 19 -13.026 3.219 -14.115 1.00 50.00 C ATOM 275 CG GLU A 19 -12.563 4.364 -13.214 1.00 50.00 C ATOM 276 CD GLU A 19 -13.693 4.777 -12.277 1.00 50.00 C ATOM 277 OE1 GLU A 19 -13.430 5.549 -11.369 1.00 50.00 O ATOM 278 OE2 GLU A 19 -14.804 4.315 -12.480 1.00 50.00 O ATOM 0 H GLU A 19 -11.942 4.733 -15.737 1.00 25.00 H new ATOM 0 HA GLU A 19 -11.032 2.480 -14.354 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.862 3.544 -14.734 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -13.383 2.386 -13.509 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -11.694 4.053 -12.635 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -12.254 5.214 -13.822 1.00 50.00 H new ATOM 286 N SER A 20 -12.047 1.687 -17.141 1.00 50.00 N ATOM 287 CA SER A 20 -12.355 0.612 -18.077 1.00 50.00 C ATOM 288 C SER A 20 -11.060 -0.108 -18.386 1.00 50.00 C ATOM 289 O SER A 20 -11.023 -1.133 -19.065 1.00 50.00 O ATOM 290 CB SER A 20 -12.959 1.178 -19.362 1.00 50.00 C ATOM 291 OG SER A 20 -14.159 1.870 -19.051 1.00 50.00 O ATOM 0 H SER A 20 -11.645 2.519 -17.573 1.00 50.00 H new ATOM 0 HA SER A 20 -13.083 -0.072 -17.640 1.00 50.00 H new ATOM 0 HB2 SER A 20 -12.251 1.852 -19.844 1.00 50.00 H new ATOM 0 HB3 SER A 20 -13.163 0.372 -20.067 1.00 50.00 H new ATOM 0 HG SER A 20 -14.548 2.236 -19.873 1.00 50.00 H new ATOM 297 N LYS A 21 -10.003 0.472 -17.848 1.00 16.66 N ATOM 298 CA LYS A 21 -8.663 -0.029 -17.988 1.00 16.66 C ATOM 299 C LYS A 21 -8.124 -0.226 -16.599 1.00 16.66 C ATOM 300 O LYS A 21 -8.236 0.664 -15.758 1.00 16.66 O ATOM 301 CB LYS A 21 -7.838 1.013 -18.733 1.00 16.66 C ATOM 302 CG LYS A 21 -7.255 0.382 -19.983 1.00 16.66 C ATOM 303 CD LYS A 21 -8.390 -0.033 -20.945 1.00 25.00 C ATOM 304 CE LYS A 21 -8.149 0.523 -22.362 1.00 50.00 C ATOM 305 NZ LYS A 21 -7.874 -0.605 -23.299 1.00 50.00 N ATOM 0 H LYS A 21 -10.062 1.324 -17.290 1.00 16.66 H new ATOM 0 HA LYS A 21 -8.630 -0.967 -18.542 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.461 1.867 -18.998 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -7.039 1.388 -18.093 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -6.587 1.087 -20.478 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -6.657 -0.489 -19.715 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -8.458 -1.120 -20.984 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -9.344 0.332 -20.565 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -9.021 1.084 -22.697 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -7.308 1.216 -22.354 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -7.711 -0.230 -24.255 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -7.029 -1.122 -22.981 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -8.689 -1.250 -23.314 1.00 50.00 H new ATOM 318 N PHE A 22 -7.566 -1.384 -16.341 1.00 16.66 N ATOM 319 CA PHE A 22 -7.047 -1.648 -15.023 1.00 16.66 C ATOM 320 C PHE A 22 -5.554 -1.752 -15.044 1.00 16.66 C ATOM 321 O PHE A 22 -4.957 -2.384 -15.911 1.00 16.66 O ATOM 322 CB PHE A 22 -7.645 -2.889 -14.469 1.00 16.66 C ATOM 323 CG PHE A 22 -7.143 -4.020 -15.288 1.00 16.66 C ATOM 324 CD1 PHE A 22 -7.792 -4.357 -16.468 1.00 16.66 C ATOM 325 CD2 PHE A 22 -5.993 -4.688 -14.894 1.00 16.66 C ATOM 326 CE1 PHE A 22 -7.287 -5.369 -17.268 1.00 16.66 C ATOM 327 CE2 PHE A 22 -5.482 -5.710 -15.678 1.00 16.66 C ATOM 328 CZ PHE A 22 -6.128 -6.056 -16.878 1.00 16.66 C ATOM 0 H PHE A 22 -7.461 -2.145 -17.012 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.319 -0.811 -14.379 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -7.366 -3.017 -13.423 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.733 -2.841 -14.505 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -8.689 -3.831 -16.762 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.496 -4.412 -13.976 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -7.785 -5.629 -18.191 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.592 -6.238 -15.369 1.00 16.66 H new ATOM 0 HZ PHE A 22 -5.733 -6.848 -17.497 1.00 16.66 H new ATOM 338 N TYR A 23 -4.971 -1.052 -14.113 1.00 16.66 N ATOM 339 CA TYR A 23 -3.541 -0.949 -14.021 1.00 16.66 C ATOM 340 C TYR A 23 -2.881 -1.683 -12.887 1.00 16.66 C ATOM 341 O TYR A 23 -3.489 -2.242 -11.972 1.00 16.66 O ATOM 342 CB TYR A 23 -3.198 0.497 -13.851 1.00 16.66 C ATOM 343 CG TYR A 23 -3.860 1.239 -14.946 1.00 16.66 C ATOM 344 CD1 TYR A 23 -5.223 1.492 -14.874 1.00 50.00 C ATOM 345 CD2 TYR A 23 -3.120 1.679 -16.027 1.00 50.00 C ATOM 346 CE1 TYR A 23 -5.841 2.195 -15.884 1.00 50.00 C ATOM 347 CE2 TYR A 23 -3.739 2.383 -17.036 1.00 50.00 C ATOM 348 CZ TYR A 23 -5.105 2.651 -16.973 1.00 50.00 C ATOM 349 OH TYR A 23 -5.722 3.355 -17.985 1.00 50.00 O ATOM 0 H TYR A 23 -5.475 -0.534 -13.393 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.169 -1.412 -14.935 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.537 0.861 -12.881 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.118 0.642 -13.886 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.796 1.139 -14.030 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -2.061 1.472 -16.080 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -6.901 2.393 -15.831 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -3.162 2.729 -17.881 1.00 50.00 H new ATOM 0 HH TYR A 23 -5.364 4.267 -18.015 1.00 50.00 H new ATOM 359 N ILE A 24 -1.584 -1.577 -13.012 1.00 16.66 N ATOM 360 CA ILE A 24 -0.599 -2.111 -12.084 1.00 16.66 C ATOM 361 C ILE A 24 0.590 -1.145 -12.129 1.00 16.66 C ATOM 362 O ILE A 24 0.944 -0.673 -13.212 1.00 16.66 O ATOM 363 CB ILE A 24 -0.133 -3.519 -12.485 1.00 16.66 C ATOM 364 CG1 ILE A 24 0.396 -3.491 -13.923 1.00 16.66 C ATOM 365 CG2 ILE A 24 -1.266 -4.554 -12.358 1.00 16.66 C ATOM 366 CD1 ILE A 24 -0.625 -2.864 -14.878 1.00 16.66 C ATOM 0 H ILE A 24 -1.156 -1.093 -13.801 1.00 16.66 H new ATOM 0 HA ILE A 24 -1.031 -2.198 -11.087 1.00 16.66 H new ATOM 0 HB ILE A 24 0.662 -3.820 -11.803 1.00 16.66 H new ATOM 0 HG12 ILE A 24 1.327 -2.925 -13.960 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.626 -4.506 -14.248 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.896 -5.537 -12.651 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -1.612 -4.590 -11.325 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -2.093 -4.270 -13.008 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -0.221 -2.858 -15.890 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -1.547 -3.446 -14.858 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -0.835 -1.841 -14.566 1.00 16.66 H new ATOM 378 N GLY A 25 1.169 -0.802 -10.978 1.00 16.66 N ATOM 379 CA GLY A 25 2.266 0.171 -10.964 1.00 16.66 C ATOM 380 C GLY A 25 3.671 -0.440 -10.843 1.00 16.66 C ATOM 381 O GLY A 25 3.988 -1.138 -9.880 1.00 16.66 O ATOM 0 H GLY A 25 0.907 -1.171 -10.064 1.00 16.66 H new ATOM 0 HA2 GLY A 25 2.220 0.762 -11.879 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.112 0.859 -10.132 1.00 16.66 H new ATOM 385 N CYS A 26 4.521 -0.094 -11.815 1.00 16.66 N ATOM 386 CA CYS A 26 5.917 -0.507 -11.851 1.00 16.66 C ATOM 387 C CYS A 26 6.558 -0.259 -10.480 1.00 16.66 C ATOM 388 O CYS A 26 6.561 0.874 -10.001 1.00 16.66 O ATOM 389 CB CYS A 26 6.619 0.389 -12.889 1.00 16.66 C ATOM 390 SG CYS A 26 7.893 -0.521 -13.872 1.00 16.66 S ATOM 0 H CYS A 26 4.250 0.489 -12.607 1.00 16.66 H new ATOM 0 HA CYS A 26 6.004 -1.564 -12.103 1.00 16.66 H new ATOM 0 HB2 CYS A 26 5.874 0.806 -13.566 1.00 16.66 H new ATOM 0 HB3 CYS A 26 7.091 1.228 -12.378 1.00 16.66 H new ATOM 395 N ASP A 27 7.099 -1.298 -9.849 1.00 16.66 N ATOM 396 CA ASP A 27 7.724 -1.114 -8.539 1.00 16.66 C ATOM 397 C ASP A 27 8.851 -0.088 -8.608 1.00 16.66 C ATOM 398 O ASP A 27 9.021 0.714 -7.690 1.00 16.66 O ATOM 399 CB ASP A 27 8.270 -2.439 -8.000 1.00 25.00 C ATOM 400 CG ASP A 27 7.119 -3.304 -7.493 1.00 25.00 C ATOM 401 OD1 ASP A 27 7.384 -4.411 -7.056 1.00 25.00 O ATOM 402 OD2 ASP A 27 5.993 -2.844 -7.547 1.00 25.00 O ATOM 0 H ASP A 27 7.119 -2.252 -10.210 1.00 16.66 H new ATOM 0 HA ASP A 27 6.954 -0.747 -7.861 1.00 16.66 H new ATOM 0 HB2 ASP A 27 8.814 -2.965 -8.785 1.00 25.00 H new ATOM 0 HB3 ASP A 27 8.978 -2.250 -7.193 1.00 25.00 H new ATOM 408 N ARG A 28 9.616 -0.110 -9.699 1.00 16.66 N ATOM 409 CA ARG A 28 10.715 0.838 -9.866 1.00 16.66 C ATOM 410 C ARG A 28 10.419 1.806 -11.000 1.00 16.66 C ATOM 411 O ARG A 28 10.857 2.956 -10.961 1.00 16.66 O ATOM 412 CB ARG A 28 12.036 0.114 -10.141 1.00 16.66 C ATOM 413 CG ARG A 28 11.807 -1.013 -11.144 1.00 16.66 C ATOM 414 CD ARG A 28 11.142 -2.209 -10.448 1.00 50.00 C ATOM 415 NE ARG A 28 11.760 -3.455 -10.898 1.00 50.00 N ATOM 416 CZ ARG A 28 11.845 -4.518 -10.100 1.00 50.00 C ATOM 417 NH1 ARG A 28 11.370 -4.466 -8.887 1.00 50.00 N ATOM 418 NH2 ARG A 28 12.405 -5.614 -10.538 1.00 50.00 N ATOM 0 H ARG A 28 9.497 -0.766 -10.471 1.00 16.66 H new ATOM 0 HA ARG A 28 10.812 1.395 -8.934 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.772 0.817 -10.531 1.00 16.66 H new ATOM 0 HB3 ARG A 28 12.441 -0.289 -9.213 1.00 16.66 H new ATOM 0 HG2 ARG A 28 11.177 -0.661 -11.961 1.00 16.66 H new ATOM 0 HG3 ARG A 28 12.757 -1.319 -11.583 1.00 16.66 H new ATOM 0 HD2 ARG A 28 11.242 -2.113 -9.367 1.00 50.00 H new ATOM 0 HD3 ARG A 28 10.075 -2.222 -10.669 1.00 50.00 H new ATOM 0 HE ARG A 28 12.135 -3.512 -11.845 1.00 50.00 H new ATOM 0 HH11 ARG A 28 10.932 -3.610 -8.547 1.00 50.00 H new ATOM 0 HH12 ARG A 28 11.436 -5.281 -8.278 1.00 50.00 H new ATOM 0 HH21 ARG A 28 12.775 -5.653 -11.488 1.00 50.00 H new ATOM 0 HH22 ARG A 28 12.472 -6.430 -9.930 1.00 50.00 H new ATOM 431 N CYS A 29 9.661 1.363 -12.006 1.00 16.66 N ATOM 432 CA CYS A 29 9.337 2.252 -13.091 1.00 16.66 C ATOM 433 C CYS A 29 8.346 3.300 -12.577 1.00 16.66 C ATOM 434 O CYS A 29 8.244 4.399 -13.115 1.00 16.66 O ATOM 435 CB CYS A 29 8.769 1.473 -14.286 1.00 16.66 C ATOM 436 SG CYS A 29 8.672 -0.364 -13.952 1.00 16.66 S ATOM 0 H CYS A 29 9.277 0.421 -12.080 1.00 16.66 H new ATOM 0 HA CYS A 29 10.238 2.753 -13.445 1.00 16.66 H new ATOM 0 HB2 CYS A 29 7.774 1.850 -14.523 1.00 16.66 H new ATOM 0 HB3 CYS A 29 9.394 1.649 -15.162 1.00 16.66 H new ATOM 0 HG CYS A 29 9.721 -0.739 -13.282 1.00 16.66 H new ATOM 441 N GLN A 30 7.664 2.938 -11.485 1.00 16.66 N ATOM 442 CA GLN A 30 6.714 3.815 -10.803 1.00 16.66 C ATOM 443 C GLN A 30 5.470 4.175 -11.626 1.00 16.66 C ATOM 444 O GLN A 30 4.765 5.116 -11.262 1.00 16.66 O ATOM 445 CB GLN A 30 7.451 5.101 -10.364 1.00 16.66 C ATOM 446 CG GLN A 30 7.104 6.287 -11.283 1.00 16.66 C ATOM 447 CD GLN A 30 8.225 7.318 -11.254 1.00 16.66 C ATOM 448 OE1 GLN A 30 8.058 8.404 -10.696 1.00 16.66 O ATOM 449 NE2 GLN A 30 9.366 7.044 -11.825 1.00 16.66 N ATOM 0 H GLN A 30 7.758 2.021 -11.049 1.00 16.66 H new ATOM 0 HA GLN A 30 6.337 3.258 -9.945 1.00 16.66 H new ATOM 0 HB2 GLN A 30 7.182 5.344 -9.336 1.00 16.66 H new ATOM 0 HB3 GLN A 30 8.527 4.929 -10.379 1.00 16.66 H new ATOM 0 HG2 GLN A 30 6.951 5.934 -12.303 1.00 16.66 H new ATOM 0 HG3 GLN A 30 6.169 6.746 -10.960 1.00 16.66 H new ATOM 0 HE21 GLN A 30 9.502 6.145 -12.286 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.121 7.729 -11.810 1.00 16.66 H new ATOM 458 N ASN A 31 5.161 3.457 -12.711 1.00 16.66 N ATOM 459 CA ASN A 31 3.973 3.812 -13.472 1.00 16.66 C ATOM 460 C ASN A 31 3.116 2.637 -13.868 1.00 16.66 C ATOM 461 O ASN A 31 3.409 1.478 -13.576 1.00 16.66 O ATOM 462 CB ASN A 31 4.276 4.682 -14.654 1.00 16.66 C ATOM 463 CG ASN A 31 5.312 4.033 -15.563 1.00 16.66 C ATOM 464 OD1 ASN A 31 4.975 3.551 -16.641 1.00 50.00 O ATOM 465 ND2 ASN A 31 6.561 3.999 -15.193 1.00 50.00 N ATOM 0 H ASN A 31 5.694 2.663 -13.065 1.00 16.66 H new ATOM 0 HA ASN A 31 3.377 4.398 -12.773 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.361 4.869 -15.216 1.00 16.66 H new ATOM 0 HB3 ASN A 31 4.643 5.650 -14.312 1.00 16.66 H new ATOM 0 HD21 ASN A 31 7.261 3.571 -15.799 1.00 50.00 H new ATOM 0 HD22 ASN A 31 6.839 4.400 -14.297 1.00 50.00 H new ATOM 472 N TRP A 32 1.980 3.005 -14.431 1.00 16.66 N ATOM 473 CA TRP A 32 0.930 2.066 -14.772 1.00 16.66 C ATOM 474 C TRP A 32 0.709 1.763 -16.237 1.00 16.66 C ATOM 475 O TRP A 32 0.740 2.643 -17.098 1.00 16.66 O ATOM 476 CB TRP A 32 -0.345 2.714 -14.332 1.00 16.66 C ATOM 477 CG TRP A 32 0.075 3.934 -13.693 1.00 16.66 C ATOM 478 CD1 TRP A 32 0.364 5.090 -14.288 1.00 16.66 C ATOM 479 CD2 TRP A 32 0.379 4.066 -12.346 1.00 16.66 C ATOM 480 NE1 TRP A 32 0.769 5.983 -13.321 1.00 16.66 N ATOM 481 CE2 TRP A 32 0.808 5.371 -12.089 1.00 16.66 C ATOM 482 CE3 TRP A 32 0.288 3.165 -11.328 1.00 16.66 C ATOM 483 CZ2 TRP A 32 1.153 5.758 -10.816 1.00 16.66 C ATOM 484 CZ3 TRP A 32 0.625 3.529 -10.076 1.00 16.66 C ATOM 485 CH2 TRP A 32 1.062 4.821 -9.795 1.00 16.66 C ATOM 0 H TRP A 32 1.759 3.973 -14.666 1.00 16.66 H new ATOM 0 HA TRP A 32 1.222 1.126 -14.303 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -1.002 2.915 -15.179 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -0.898 2.075 -13.644 1.00 16.66 H new ATOM 0 HD1 TRP A 32 0.293 5.292 -15.347 1.00 16.66 H new ATOM 0 HE1 TRP A 32 1.006 6.960 -13.494 1.00 16.66 H new ATOM 0 HE3 TRP A 32 -0.054 2.160 -11.525 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.486 6.765 -10.615 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 0.555 2.807 -9.276 1.00 16.66 H new ATOM 0 HH2 TRP A 32 1.330 5.094 -8.785 1.00 16.66 H new ATOM 496 N TYR A 33 0.336 0.522 -16.457 1.00 16.66 N ATOM 497 CA TYR A 33 -0.078 0.065 -17.768 1.00 16.66 C ATOM 498 C TYR A 33 -1.285 -0.841 -17.606 1.00 16.66 C ATOM 499 O TYR A 33 -1.458 -1.454 -16.554 1.00 16.66 O ATOM 500 CB TYR A 33 1.034 -0.703 -18.473 1.00 16.66 C ATOM 501 CG TYR A 33 2.323 -0.336 -17.835 1.00 16.66 C ATOM 502 CD1 TYR A 33 2.763 -1.063 -16.743 1.00 16.66 C ATOM 503 CD2 TYR A 33 3.062 0.736 -18.320 1.00 16.66 C ATOM 504 CE1 TYR A 33 3.952 -0.725 -16.127 1.00 16.66 C ATOM 505 CE2 TYR A 33 4.260 1.083 -17.714 1.00 16.66 C ATOM 506 CZ TYR A 33 4.715 0.353 -16.609 1.00 50.00 C ATOM 507 OH TYR A 33 5.902 0.698 -15.994 1.00 50.00 O ATOM 0 H TYR A 33 0.311 -0.198 -15.735 1.00 16.66 H new ATOM 0 HA TYR A 33 -0.322 0.936 -18.377 1.00 16.66 H new ATOM 0 HB2 TYR A 33 0.863 -1.777 -18.396 1.00 16.66 H new ATOM 0 HB3 TYR A 33 1.052 -0.458 -19.535 1.00 16.66 H new ATOM 0 HD1 TYR A 33 2.178 -1.892 -16.373 1.00 16.66 H new ATOM 0 HD2 TYR A 33 2.703 1.299 -19.169 1.00 16.66 H new ATOM 0 HE1 TYR A 33 4.296 -1.290 -15.273 1.00 16.66 H new ATOM 0 HE2 TYR A 33 4.839 1.912 -18.092 1.00 16.66 H new ATOM 0 HH TYR A 33 6.166 1.599 -16.274 1.00 50.00 H new ATOM 517 N HIS A 34 -2.104 -0.955 -18.642 1.00 16.66 N ATOM 518 CA HIS A 34 -3.229 -1.849 -18.562 1.00 16.66 C ATOM 519 C HIS A 34 -2.649 -3.245 -18.560 1.00 16.66 C ATOM 520 O HIS A 34 -1.658 -3.507 -19.246 1.00 16.66 O ATOM 521 CB HIS A 34 -4.157 -1.673 -19.762 1.00 16.66 C ATOM 522 CG HIS A 34 -4.072 -0.254 -20.250 1.00 16.66 C ATOM 523 ND1 HIS A 34 -3.492 0.098 -21.467 1.00 16.66 N ATOM 524 CD2 HIS A 34 -4.563 0.903 -19.722 1.00 16.66 C ATOM 525 CE1 HIS A 34 -3.688 1.423 -21.627 1.00 16.66 C ATOM 526 NE2 HIS A 34 -4.328 1.958 -20.589 1.00 16.66 N ATOM 0 H HIS A 34 -2.008 -0.450 -19.523 1.00 16.66 H new ATOM 0 HA HIS A 34 -3.822 -1.650 -17.669 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -3.875 -2.361 -20.559 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -5.183 -1.913 -19.482 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -3.011 -0.527 -22.114 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -5.062 0.985 -18.768 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -3.365 1.982 -22.492 1.00 16.66 H new ATOM 534 N GLY A 35 -3.220 -4.129 -17.783 1.00 16.66 N ATOM 535 CA GLY A 35 -2.684 -5.470 -17.712 1.00 16.66 C ATOM 536 C GLY A 35 -2.314 -5.992 -19.087 1.00 16.66 C ATOM 537 O GLY A 35 -1.234 -6.550 -19.279 1.00 16.66 O ATOM 0 H GLY A 35 -4.039 -3.954 -17.201 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -1.804 -5.478 -17.069 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -3.418 -6.133 -17.255 1.00 16.66 H new ATOM 541 N ARG A 36 -3.198 -5.795 -20.045 1.00 16.66 N ATOM 542 CA ARG A 36 -2.922 -6.239 -21.398 1.00 16.66 C ATOM 543 C ARG A 36 -2.043 -5.221 -22.089 1.00 16.66 C ATOM 544 O ARG A 36 -1.377 -5.530 -23.078 1.00 16.66 O ATOM 545 CB ARG A 36 -4.219 -6.466 -22.198 1.00 16.66 C ATOM 546 CG ARG A 36 -5.308 -5.460 -21.780 1.00 16.66 C ATOM 547 CD ARG A 36 -5.201 -4.189 -22.627 1.00 50.00 C ATOM 548 NE ARG A 36 -5.888 -4.375 -23.900 1.00 50.00 N ATOM 549 CZ ARG A 36 -7.214 -4.470 -23.961 1.00 50.00 C ATOM 550 NH1 ARG A 36 -7.925 -4.388 -22.869 1.00 50.00 N ATOM 551 NH2 ARG A 36 -7.805 -4.643 -25.112 1.00 50.00 N ATOM 0 H ARG A 36 -4.101 -5.338 -19.916 1.00 16.66 H new ATOM 0 HA ARG A 36 -2.403 -7.196 -21.348 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -4.015 -6.365 -23.264 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -4.577 -7.483 -22.037 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -6.294 -5.907 -21.904 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -5.200 -5.213 -20.724 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -5.637 -3.347 -22.089 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -4.153 -3.947 -22.803 1.00 50.00 H new ATOM 0 HE ARG A 36 -5.342 -4.433 -24.760 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -7.464 -4.251 -21.969 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -8.941 -4.461 -22.916 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -7.250 -4.706 -25.966 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -8.821 -4.716 -25.158 1.00 50.00 H new ATOM 564 N CYS A 37 -2.030 -4.005 -21.562 1.00 16.66 N ATOM 565 CA CYS A 37 -1.210 -2.974 -22.152 1.00 16.66 C ATOM 566 C CYS A 37 0.210 -3.503 -22.297 1.00 16.66 C ATOM 567 O CYS A 37 0.978 -3.047 -23.145 1.00 16.66 O ATOM 568 CB CYS A 37 -1.218 -1.712 -21.283 1.00 16.66 C ATOM 569 SG CYS A 37 -1.170 -0.202 -22.323 1.00 16.66 S ATOM 0 H CYS A 37 -2.568 -3.718 -20.744 1.00 16.66 H new ATOM 0 HA CYS A 37 -1.610 -2.709 -23.131 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -2.112 -1.701 -20.659 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -0.360 -1.723 -20.611 1.00 16.66 H new ATOM 0 HG CYS A 37 -2.328 0.388 -22.284 1.00 16.66 H new ATOM 574 N VAL A 38 0.543 -4.477 -21.448 1.00 16.66 N ATOM 575 CA VAL A 38 1.868 -5.087 -21.464 1.00 16.66 C ATOM 576 C VAL A 38 1.766 -6.602 -21.613 1.00 16.66 C ATOM 577 O VAL A 38 2.756 -7.318 -21.474 1.00 16.66 O ATOM 578 CB VAL A 38 2.616 -4.714 -20.186 1.00 16.66 C ATOM 579 CG1 VAL A 38 2.515 -3.208 -19.996 1.00 16.66 C ATOM 580 CG2 VAL A 38 1.993 -5.397 -18.971 1.00 16.66 C ATOM 0 H VAL A 38 -0.088 -4.858 -20.743 1.00 16.66 H new ATOM 0 HA VAL A 38 2.423 -4.709 -22.322 1.00 16.66 H new ATOM 0 HB VAL A 38 3.654 -5.035 -20.276 1.00 16.66 H new ATOM 0 HG11 VAL A 38 3.043 -2.920 -19.087 1.00 16.66 H new ATOM 0 HG12 VAL A 38 2.962 -2.702 -20.852 1.00 16.66 H new ATOM 0 HG13 VAL A 38 1.467 -2.921 -19.913 1.00 16.66 H new ATOM 0 HG21 VAL A 38 2.543 -5.116 -18.073 1.00 16.66 H new ATOM 0 HG22 VAL A 38 0.953 -5.085 -18.872 1.00 16.66 H new ATOM 0 HG23 VAL A 38 2.037 -6.479 -19.099 1.00 16.66 H new ATOM 590 N GLY A 39 0.565 -7.078 -21.928 1.00 16.66 N ATOM 591 CA GLY A 39 0.347 -8.512 -22.131 1.00 16.66 C ATOM 592 C GLY A 39 0.385 -9.303 -20.832 1.00 16.66 C ATOM 593 O GLY A 39 1.050 -10.336 -20.747 1.00 16.66 O ATOM 0 H GLY A 39 -0.267 -6.500 -22.048 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -0.618 -8.663 -22.615 1.00 16.66 H new ATOM 0 HA3 GLY A 39 1.108 -8.898 -22.809 1.00 16.66 H new ATOM 597 N ILE A 40 -0.314 -8.815 -19.822 1.00 16.66 N ATOM 598 CA ILE A 40 -0.339 -9.487 -18.526 1.00 16.66 C ATOM 599 C ILE A 40 -1.725 -10.084 -18.252 1.00 16.66 C ATOM 600 O ILE A 40 -2.698 -9.736 -18.919 1.00 16.66 O ATOM 601 CB ILE A 40 0.025 -8.465 -17.439 1.00 16.66 C ATOM 602 CG1 ILE A 40 1.144 -9.022 -16.544 1.00 16.66 C ATOM 603 CG2 ILE A 40 -1.215 -8.126 -16.604 1.00 16.66 C ATOM 604 CD1 ILE A 40 1.056 -8.395 -15.155 1.00 16.66 C ATOM 0 H ILE A 40 -0.870 -7.961 -19.869 1.00 16.66 H new ATOM 0 HA ILE A 40 0.382 -10.305 -18.525 1.00 16.66 H new ATOM 0 HB ILE A 40 0.385 -7.552 -17.913 1.00 16.66 H new ATOM 0 HG12 ILE A 40 1.057 -10.106 -16.470 1.00 16.66 H new ATOM 0 HG13 ILE A 40 2.117 -8.810 -16.988 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -0.949 -7.401 -15.835 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -1.985 -7.704 -17.250 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -1.595 -9.032 -16.132 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.851 -8.793 -14.525 1.00 16.66 H new ATOM 0 HD12 ILE A 40 1.165 -7.314 -15.236 1.00 16.66 H new ATOM 0 HD13 ILE A 40 0.089 -8.630 -14.710 1.00 16.66 H new ATOM 616 N LEU A 41 -1.811 -10.966 -17.254 1.00 16.66 N ATOM 617 CA LEU A 41 -3.094 -11.569 -16.904 1.00 16.66 C ATOM 618 C LEU A 41 -4.083 -10.489 -16.494 1.00 16.66 C ATOM 619 O LEU A 41 -3.715 -9.340 -16.256 1.00 16.66 O ATOM 620 CB LEU A 41 -2.978 -12.622 -15.796 1.00 25.00 C ATOM 621 CG LEU A 41 -2.727 -14.008 -16.405 1.00 25.00 C ATOM 622 CD1 LEU A 41 -1.334 -14.057 -17.034 1.00 50.00 C ATOM 623 CD2 LEU A 41 -2.822 -15.071 -15.307 1.00 50.00 C ATOM 0 H LEU A 41 -1.022 -11.273 -16.685 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.454 -12.085 -17.794 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.164 -12.361 -15.120 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.892 -12.638 -15.202 1.00 25.00 H new ATOM 0 HG LEU A 41 -3.476 -14.201 -17.173 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -1.163 -15.044 -17.464 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -1.262 -13.302 -17.817 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -0.582 -13.860 -16.270 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -2.644 -16.056 -15.738 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -2.074 -14.870 -14.540 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -3.816 -15.045 -14.860 1.00 50.00 H new ATOM 635 N GLN A 42 -5.344 -10.874 -16.447 1.00 16.66 N ATOM 636 CA GLN A 42 -6.414 -9.948 -16.102 1.00 16.66 C ATOM 637 C GLN A 42 -6.473 -9.725 -14.602 1.00 16.66 C ATOM 638 O GLN A 42 -6.375 -8.594 -14.122 1.00 16.66 O ATOM 639 CB GLN A 42 -7.736 -10.540 -16.605 1.00 16.66 C ATOM 640 CG GLN A 42 -8.920 -10.052 -15.756 1.00 16.66 C ATOM 641 CD GLN A 42 -10.010 -11.116 -15.746 1.00 25.00 C ATOM 642 OE1 GLN A 42 -9.674 -12.369 -15.591 1.00 25.00 O flip ATOM 643 NE2 GLN A 42 -11.192 -10.801 -15.878 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.657 -11.825 -16.644 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.230 -8.981 -16.570 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -7.891 -10.258 -17.647 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.686 -11.628 -16.573 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -8.590 -9.844 -14.738 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.312 -9.119 -16.161 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -11.448 -9.821 -15.999 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -11.916 -11.520 -15.867 1.00 25.00 H new ATOM 652 N SER A 43 -6.629 -10.812 -13.870 1.00 16.66 N ATOM 653 CA SER A 43 -6.693 -10.737 -12.428 1.00 16.66 C ATOM 654 C SER A 43 -5.326 -10.384 -11.887 1.00 16.66 C ATOM 655 O SER A 43 -5.183 -9.999 -10.729 1.00 16.66 O ATOM 656 CB SER A 43 -7.149 -12.074 -11.850 1.00 50.00 C ATOM 657 OG SER A 43 -7.425 -11.919 -10.465 1.00 50.00 O ATOM 0 H SER A 43 -6.713 -11.754 -14.252 1.00 16.66 H new ATOM 0 HA SER A 43 -7.411 -9.969 -12.139 1.00 16.66 H new ATOM 0 HB2 SER A 43 -8.039 -12.424 -12.373 1.00 50.00 H new ATOM 0 HB3 SER A 43 -6.376 -12.829 -11.996 1.00 50.00 H new ATOM 0 HG SER A 43 -6.899 -11.173 -10.108 1.00 50.00 H new ATOM 663 N GLU A 44 -4.318 -10.543 -12.741 1.00 16.66 N ATOM 664 CA GLU A 44 -2.948 -10.277 -12.345 1.00 16.66 C ATOM 665 C GLU A 44 -2.844 -9.004 -11.544 1.00 16.66 C ATOM 666 O GLU A 44 -1.862 -8.788 -10.855 1.00 16.66 O ATOM 667 CB GLU A 44 -2.008 -10.223 -13.549 1.00 16.66 C ATOM 668 CG GLU A 44 -0.848 -11.197 -13.287 1.00 16.66 C ATOM 669 CD GLU A 44 0.138 -11.208 -14.449 1.00 25.00 C ATOM 670 OE1 GLU A 44 1.280 -10.839 -14.230 1.00 50.00 O ATOM 671 OE2 GLU A 44 -0.258 -11.588 -15.536 1.00 50.00 O ATOM 0 H GLU A 44 -4.429 -10.854 -13.706 1.00 16.66 H new ATOM 0 HA GLU A 44 -2.637 -11.109 -11.713 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.539 -10.498 -14.460 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.631 -9.211 -13.693 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -0.331 -10.912 -12.371 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -1.242 -12.201 -13.132 1.00 16.66 H new ATOM 679 N ALA A 45 -3.846 -8.160 -11.642 1.00 16.66 N ATOM 680 CA ALA A 45 -3.829 -6.915 -10.907 1.00 16.66 C ATOM 681 C ALA A 45 -3.959 -7.163 -9.396 1.00 16.66 C ATOM 682 O ALA A 45 -3.177 -6.635 -8.608 1.00 16.66 O ATOM 683 CB ALA A 45 -4.974 -6.031 -11.403 1.00 25.00 C ATOM 0 H ALA A 45 -4.675 -8.310 -12.217 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.876 -6.414 -11.077 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.970 -5.089 -10.855 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.846 -5.832 -12.467 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -5.924 -6.541 -11.241 1.00 25.00 H new ATOM 689 N GLU A 46 -4.963 -7.947 -8.992 1.00 16.66 N ATOM 690 CA GLU A 46 -5.191 -8.212 -7.563 1.00 16.66 C ATOM 691 C GLU A 46 -4.385 -9.388 -7.008 1.00 16.66 C ATOM 692 O GLU A 46 -3.867 -9.314 -5.893 1.00 16.66 O ATOM 693 CB GLU A 46 -6.681 -8.458 -7.310 1.00 25.00 C ATOM 694 CG GLU A 46 -6.937 -8.534 -5.801 1.00 25.00 C ATOM 695 CD GLU A 46 -8.407 -8.839 -5.530 1.00 25.00 C ATOM 696 OE1 GLU A 46 -8.774 -8.898 -4.368 1.00 50.00 O ATOM 697 OE2 GLU A 46 -9.143 -9.006 -6.488 1.00 50.00 O ATOM 0 H GLU A 46 -5.623 -8.404 -9.621 1.00 16.66 H new ATOM 0 HA GLU A 46 -4.845 -7.322 -7.037 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -7.273 -7.655 -7.750 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -6.994 -9.385 -7.790 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -6.310 -9.307 -5.357 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -6.661 -7.590 -5.330 1.00 25.00 H new ATOM 705 N LEU A 47 -4.316 -10.480 -7.750 1.00 16.66 N ATOM 706 CA LEU A 47 -3.608 -11.669 -7.273 1.00 16.66 C ATOM 707 C LEU A 47 -2.171 -11.365 -6.887 1.00 16.66 C ATOM 708 O LEU A 47 -1.582 -12.073 -6.070 1.00 16.66 O ATOM 709 CB LEU A 47 -3.632 -12.756 -8.346 1.00 16.66 C ATOM 710 CG LEU A 47 -3.259 -12.130 -9.692 1.00 16.66 C ATOM 711 CD1 LEU A 47 -1.768 -11.748 -9.707 1.00 16.66 C ATOM 712 CD2 LEU A 47 -3.571 -13.103 -10.841 1.00 16.66 C ATOM 0 H LEU A 47 -4.734 -10.574 -8.675 1.00 16.66 H new ATOM 0 HA LEU A 47 -4.124 -12.017 -6.378 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -2.931 -13.552 -8.093 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -4.622 -13.209 -8.402 1.00 16.66 H new ATOM 0 HG LEU A 47 -3.853 -11.227 -9.831 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -1.516 -11.304 -10.670 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -1.569 -11.029 -8.912 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -1.162 -12.640 -9.549 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -3.300 -12.643 -11.791 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -2.999 -14.021 -10.706 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -4.636 -13.336 -10.841 1.00 16.66 H new ATOM 724 N ILE A 48 -1.601 -10.323 -7.465 1.00 16.66 N ATOM 725 CA ILE A 48 -0.229 -9.970 -7.147 1.00 16.66 C ATOM 726 C ILE A 48 -0.206 -9.110 -5.904 1.00 16.66 C ATOM 727 O ILE A 48 -1.248 -8.710 -5.383 1.00 16.66 O ATOM 728 CB ILE A 48 0.426 -9.192 -8.289 1.00 25.00 C ATOM 729 CG1 ILE A 48 -0.564 -8.163 -8.810 1.00 25.00 C ATOM 730 CG2 ILE A 48 0.855 -10.119 -9.430 1.00 25.00 C ATOM 731 CD1 ILE A 48 -0.538 -6.936 -7.934 1.00 25.00 C ATOM 0 H ILE A 48 -2.057 -9.715 -8.146 1.00 16.66 H new ATOM 0 HA ILE A 48 0.326 -10.894 -6.988 1.00 16.66 H new ATOM 0 HB ILE A 48 1.322 -8.702 -7.907 1.00 25.00 H new ATOM 0 HG12 ILE A 48 -0.315 -7.893 -9.836 1.00 25.00 H new ATOM 0 HG13 ILE A 48 -1.568 -8.587 -8.827 1.00 25.00 H new ATOM 0 HG21 ILE A 48 1.316 -9.530 -10.223 1.00 25.00 H new ATOM 0 HG22 ILE A 48 1.573 -10.849 -9.056 1.00 25.00 H new ATOM 0 HG23 ILE A 48 -0.018 -10.638 -9.825 1.00 25.00 H new ATOM 0 HD11 ILE A 48 -1.250 -6.203 -8.313 1.00 25.00 H new ATOM 0 HD12 ILE A 48 -0.809 -7.211 -6.915 1.00 25.00 H new ATOM 0 HD13 ILE A 48 0.464 -6.506 -7.940 1.00 25.00 H new ATOM 743 N ASP A 49 0.987 -8.860 -5.423 1.00 25.00 N ATOM 744 CA ASP A 49 1.164 -8.082 -4.221 1.00 25.00 C ATOM 745 C ASP A 49 2.553 -7.476 -4.212 1.00 25.00 C ATOM 746 O ASP A 49 3.032 -6.963 -3.199 1.00 25.00 O ATOM 747 CB ASP A 49 0.985 -9.021 -3.056 1.00 25.00 C ATOM 748 CG ASP A 49 1.161 -8.277 -1.735 1.00 25.00 C ATOM 749 OD1 ASP A 49 2.236 -8.368 -1.164 1.00 50.00 O ATOM 750 OD2 ASP A 49 0.219 -7.627 -1.314 1.00 50.00 O ATOM 0 H ASP A 49 1.855 -9.186 -5.848 1.00 25.00 H new ATOM 0 HA ASP A 49 0.442 -7.267 -4.163 1.00 25.00 H new ATOM 0 HB2 ASP A 49 -0.006 -9.474 -3.096 1.00 25.00 H new ATOM 0 HB3 ASP A 49 1.709 -9.833 -3.122 1.00 25.00 H new ATOM 756 N GLU A 50 3.184 -7.550 -5.367 1.00 16.66 N ATOM 757 CA GLU A 50 4.508 -7.033 -5.564 1.00 16.66 C ATOM 758 C GLU A 50 4.715 -6.964 -7.065 1.00 16.66 C ATOM 759 O GLU A 50 5.753 -7.365 -7.591 1.00 16.66 O ATOM 760 CB GLU A 50 5.536 -7.967 -4.905 1.00 50.00 C ATOM 761 CG GLU A 50 6.549 -7.148 -4.105 1.00 50.00 C ATOM 762 CD GLU A 50 7.652 -8.058 -3.576 1.00 50.00 C ATOM 763 OE1 GLU A 50 8.541 -7.555 -2.910 1.00 50.00 O ATOM 764 OE2 GLU A 50 7.594 -9.245 -3.847 1.00 50.00 O ATOM 0 H GLU A 50 2.780 -7.978 -6.200 1.00 16.66 H new ATOM 0 HA GLU A 50 4.633 -6.049 -5.112 1.00 16.66 H new ATOM 0 HB2 GLU A 50 5.029 -8.675 -4.249 1.00 50.00 H new ATOM 0 HB3 GLU A 50 6.050 -8.552 -5.668 1.00 50.00 H new ATOM 0 HG2 GLU A 50 6.979 -6.370 -4.735 1.00 50.00 H new ATOM 0 HG3 GLU A 50 6.050 -6.647 -3.275 1.00 50.00 H new ATOM 772 N TYR A 51 3.683 -6.472 -7.750 1.00 16.66 N ATOM 773 CA TYR A 51 3.721 -6.379 -9.188 1.00 16.66 C ATOM 774 C TYR A 51 4.767 -5.400 -9.624 1.00 16.66 C ATOM 775 O TYR A 51 5.043 -4.405 -8.955 1.00 16.66 O ATOM 776 CB TYR A 51 2.381 -5.925 -9.761 1.00 16.66 C ATOM 777 CG TYR A 51 2.624 -5.431 -11.172 1.00 16.66 C ATOM 778 CD1 TYR A 51 3.008 -4.099 -11.378 1.00 16.66 C ATOM 779 CD2 TYR A 51 2.506 -6.302 -12.260 1.00 16.66 C ATOM 780 CE1 TYR A 51 3.262 -3.637 -12.674 1.00 16.66 C ATOM 781 CE2 TYR A 51 2.761 -5.837 -13.556 1.00 16.66 C ATOM 782 CZ TYR A 51 3.138 -4.507 -13.762 1.00 16.66 C ATOM 783 OH TYR A 51 3.380 -4.055 -15.042 1.00 16.66 O ATOM 0 H TYR A 51 2.819 -6.136 -7.324 1.00 16.66 H new ATOM 0 HA TYR A 51 3.953 -7.377 -9.561 1.00 16.66 H new ATOM 0 HB2 TYR A 51 1.667 -6.749 -9.762 1.00 16.66 H new ATOM 0 HB3 TYR A 51 1.952 -5.133 -9.148 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.108 -3.429 -10.537 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.219 -7.331 -12.101 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.554 -2.609 -12.834 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.666 -6.507 -14.398 1.00 16.66 H new ATOM 0 HH TYR A 51 3.263 -3.083 -15.073 1.00 16.66 H new ATOM 793 N VAL A 52 5.328 -5.692 -10.771 1.00 16.66 N ATOM 794 CA VAL A 52 6.339 -4.840 -11.340 1.00 16.66 C ATOM 795 C VAL A 52 6.033 -4.545 -12.789 1.00 16.66 C ATOM 796 O VAL A 52 5.311 -5.290 -13.444 1.00 16.66 O ATOM 797 CB VAL A 52 7.707 -5.473 -11.243 1.00 50.00 C ATOM 798 CG1 VAL A 52 8.712 -4.438 -11.743 1.00 50.00 C ATOM 799 CG2 VAL A 52 7.992 -5.855 -9.787 1.00 50.00 C ATOM 0 H VAL A 52 5.100 -6.515 -11.329 1.00 16.66 H new ATOM 0 HA VAL A 52 6.338 -3.911 -10.770 1.00 16.66 H new ATOM 0 HB VAL A 52 7.773 -6.381 -11.842 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.718 -4.853 -11.691 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.481 -4.176 -12.775 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.655 -3.545 -11.120 1.00 50.00 H new ATOM 0 HG21 VAL A 52 8.979 -6.312 -9.717 1.00 50.00 H new ATOM 0 HG22 VAL A 52 7.961 -4.961 -9.164 1.00 50.00 H new ATOM 0 HG23 VAL A 52 7.239 -6.564 -9.443 1.00 50.00 H new ATOM 809 N CYS A 53 6.605 -3.465 -13.292 1.00 16.66 N ATOM 810 CA CYS A 53 6.399 -3.086 -14.640 1.00 16.66 C ATOM 811 C CYS A 53 7.256 -3.930 -15.522 1.00 16.66 C ATOM 812 O CYS A 53 8.207 -4.566 -15.071 1.00 16.66 O ATOM 813 CB CYS A 53 6.698 -1.601 -14.848 1.00 16.66 C ATOM 814 SG CYS A 53 8.267 -1.048 -13.993 1.00 16.66 S ATOM 0 H CYS A 53 7.218 -2.843 -12.765 1.00 16.66 H new ATOM 0 HA CYS A 53 5.352 -3.243 -14.897 1.00 16.66 H new ATOM 0 HB2 CYS A 53 6.781 -1.398 -15.916 1.00 16.66 H new ATOM 0 HB3 CYS A 53 5.860 -1.011 -14.476 1.00 16.66 H new ATOM 0 HG CYS A 53 8.134 0.182 -13.595 1.00 16.66 H new ATOM 819 N PRO A 54 6.927 -3.982 -16.751 1.00 16.66 N ATOM 820 CA PRO A 54 7.675 -4.801 -17.708 1.00 16.66 C ATOM 821 C PRO A 54 8.985 -4.135 -18.109 1.00 16.66 C ATOM 822 O PRO A 54 10.012 -4.798 -18.245 1.00 16.66 O ATOM 823 CB PRO A 54 6.679 -4.909 -18.831 1.00 16.66 C ATOM 824 CG PRO A 54 6.014 -3.587 -18.859 1.00 16.66 C ATOM 825 CD PRO A 54 5.802 -3.262 -17.396 1.00 16.66 C ATOM 0 HA PRO A 54 8.003 -5.771 -17.334 1.00 16.66 H new ATOM 0 HB2 PRO A 54 7.171 -5.127 -19.779 1.00 16.66 H new ATOM 0 HB3 PRO A 54 5.963 -5.711 -18.652 1.00 16.66 H new ATOM 0 HG2 PRO A 54 6.634 -2.837 -19.350 1.00 16.66 H new ATOM 0 HG3 PRO A 54 5.070 -3.625 -19.402 1.00 16.66 H new ATOM 0 HD2 PRO A 54 5.843 -2.189 -17.207 1.00 16.66 H new ATOM 0 HD3 PRO A 54 4.834 -3.612 -17.037 1.00 16.66 H new ATOM 833 N GLN A 55 8.952 -2.815 -18.240 1.00 16.66 N ATOM 834 CA GLN A 55 10.163 -2.070 -18.556 1.00 16.66 C ATOM 835 C GLN A 55 11.081 -2.133 -17.349 1.00 16.66 C ATOM 836 O GLN A 55 12.305 -2.093 -17.461 1.00 16.66 O ATOM 837 CB GLN A 55 9.833 -0.609 -18.873 1.00 16.66 C ATOM 838 CG GLN A 55 9.017 -0.533 -20.164 1.00 16.66 C ATOM 839 CD GLN A 55 9.876 -0.968 -21.350 1.00 50.00 C ATOM 840 OE1 GLN A 55 11.050 -0.606 -21.431 1.00 50.00 O ATOM 841 NE2 GLN A 55 9.357 -1.723 -22.280 1.00 50.00 N ATOM 0 H GLN A 55 8.113 -2.245 -18.134 1.00 16.66 H new ATOM 0 HA GLN A 55 10.644 -2.506 -19.432 1.00 16.66 H new ATOM 0 HB2 GLN A 55 9.272 -0.166 -18.050 1.00 16.66 H new ATOM 0 HB3 GLN A 55 10.752 -0.033 -18.978 1.00 16.66 H new ATOM 0 HG2 GLN A 55 8.138 -1.173 -20.087 1.00 16.66 H new ATOM 0 HG3 GLN A 55 8.658 0.485 -20.318 1.00 16.66 H new ATOM 0 HE21 GLN A 55 8.384 -2.022 -22.211 1.00 50.00 H new ATOM 0 HE22 GLN A 55 9.924 -2.014 -23.076 1.00 50.00 H new ATOM 850 N CYS A 56 10.447 -2.234 -16.189 1.00 16.66 N ATOM 851 CA CYS A 56 11.149 -2.310 -14.920 1.00 16.66 C ATOM 852 C CYS A 56 12.069 -3.529 -14.870 1.00 16.66 C ATOM 853 O CYS A 56 13.233 -3.432 -14.481 1.00 16.66 O ATOM 854 CB CYS A 56 10.125 -2.468 -13.805 1.00 16.66 C ATOM 855 SG CYS A 56 8.901 -1.090 -13.825 1.00 16.66 S ATOM 0 H CYS A 56 9.431 -2.265 -16.104 1.00 16.66 H new ATOM 0 HA CYS A 56 11.741 -1.402 -14.804 1.00 16.66 H new ATOM 0 HB2 CYS A 56 9.606 -3.420 -13.916 1.00 16.66 H new ATOM 0 HB3 CYS A 56 10.634 -2.492 -12.841 1.00 16.66 H new ATOM 0 HG CYS A 56 8.700 -0.706 -15.051 1.00 16.66 H new ATOM 954 N ARG B 2 2.131 -1.226 -6.063 1.00 0.00 N ATOM 955 CA ARG B 2 1.333 -0.074 -6.459 1.00 0.00 C ATOM 956 C ARG B 2 0.286 -0.484 -7.484 1.00 0.00 C ATOM 957 O ARG B 2 0.178 0.120 -8.551 1.00 0.00 O ATOM 958 CB ARG B 2 2.228 1.013 -7.054 1.00 0.00 C ATOM 959 CG ARG B 2 3.046 1.666 -5.940 1.00 0.00 C ATOM 960 CD ARG B 2 3.854 2.826 -6.518 1.00 0.00 C ATOM 961 NE ARG B 2 4.890 2.321 -7.416 1.00 0.00 N ATOM 962 CZ ARG B 2 6.185 2.557 -7.200 1.00 0.00 C ATOM 963 NH1 ARG B 2 6.567 3.276 -6.180 1.00 0.00 N ATOM 964 NH2 ARG B 2 7.077 2.069 -8.016 1.00 0.00 N ATOM 0 HA ARG B 2 0.834 0.318 -5.573 1.00 0.00 H new ATOM 0 HB2 ARG B 2 2.893 0.582 -7.803 1.00 0.00 H new ATOM 0 HB3 ARG B 2 1.620 1.763 -7.561 1.00 0.00 H new ATOM 0 HG2 ARG B 2 2.385 2.026 -5.151 1.00 0.00 H new ATOM 0 HG3 ARG B 2 3.714 0.933 -5.487 1.00 0.00 H new ATOM 0 HD2 ARG B 2 3.194 3.505 -7.058 1.00 0.00 H new ATOM 0 HD3 ARG B 2 4.310 3.399 -5.711 1.00 0.00 H new ATOM 0 HE ARG B 2 4.615 1.773 -8.231 1.00 0.00 H new ATOM 0 HH11 ARG B 2 5.873 3.663 -5.540 1.00 0.00 H new ATOM 0 HH12 ARG B 2 7.559 3.451 -6.023 1.00 0.00 H new ATOM 0 HH21 ARG B 2 6.784 1.509 -8.816 1.00 0.00 H new ATOM 0 HH22 ARG B 2 8.068 2.247 -7.854 1.00 0.00 H new ATOM 977 N THR B 3 -0.485 -1.513 -7.155 1.00 0.00 N ATOM 978 CA THR B 3 -1.519 -1.982 -8.063 1.00 0.00 C ATOM 979 C THR B 3 -2.668 -0.985 -8.109 1.00 0.00 C ATOM 980 O THR B 3 -3.175 -0.558 -7.071 1.00 0.00 O ATOM 981 CB THR B 3 -2.049 -3.342 -7.606 1.00 0.00 C ATOM 982 OG1 THR B 3 -0.956 -4.207 -7.346 1.00 0.00 O ATOM 983 CG2 THR B 3 -2.936 -3.949 -8.700 1.00 0.00 C ATOM 0 H THR B 3 -0.415 -2.031 -6.279 1.00 0.00 H new ATOM 0 HA THR B 3 -1.084 -2.081 -9.058 1.00 0.00 H new ATOM 0 HB THR B 3 -2.639 -3.214 -6.699 1.00 0.00 H new ATOM 0 HG1 THR B 3 -1.142 -4.736 -6.542 1.00 0.00 H new ATOM 0 HG21 THR B 3 -3.311 -4.918 -8.369 1.00 0.00 H new ATOM 0 HG22 THR B 3 -3.776 -3.283 -8.898 1.00 0.00 H new ATOM 0 HG23 THR B 3 -2.352 -4.078 -9.612 1.00 0.00 H new