USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 363 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 36 CYS SG : rot 107:sc= -0.0884 USER MOD Set 1.2: A 38 HIS : no HD1:sc= 0.574 K(o=-1.7,f=-4.9) USER MOD Set 1.3: A 55 CYS SG : rot 46:sc= 0.183 USER MOD Set 1.4: A 58 CYS SG : rot -49:sc= -2.32! USER MOD Set 2.1: A 18 CYS SG : rot -170:sc= -3.12! USER MOD Set 2.2: A 21 CYS SG : rot -42:sc= 0.863 USER MOD Set 2.3: A 41 HIS : no HD1:sc= -5.06! C(o=-8.5!,f=-16!) USER MOD Set 2.4: A 44 CYS SG : rot 130:sc= -1.22 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= -0.384 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.0241 X(o=-0.024,f=-0.44) USER MOD Single : A 37 ASN : amide:sc= -2.3! C(o=-2.3!,f=-3.2!) USER MOD Single : A 43 SER OG : rot -20:sc= 0.54! USER MOD Single : A 51 GLN : amide:sc= -0.0351 X(o=-0.035,f=-0.43) USER MOD Single : A 52 HIS : no HD1:sc= -0.258 X(o=-0.26,f=-0.0042) USER MOD Single : A 54 SER OG : rot 180:sc= -0.151 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 143 N GLY A 13 2.977 -15.931 0.966 1.00 0.00 N ATOM 144 CA GLY A 13 2.256 -15.456 2.132 1.00 0.00 C ATOM 145 C GLY A 13 3.149 -15.314 3.349 1.00 0.00 C ATOM 146 O GLY A 13 3.924 -14.363 3.451 1.00 0.00 O ATOM 0 HA2 GLY A 13 1.800 -14.492 1.905 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.444 -16.147 2.360 1.00 0.00 H new ATOM 150 N SER A 14 3.040 -16.261 4.275 1.00 0.00 N ATOM 151 CA SER A 14 3.841 -16.235 5.493 1.00 0.00 C ATOM 152 C SER A 14 3.479 -15.029 6.355 1.00 0.00 C ATOM 153 O SER A 14 4.354 -14.316 6.844 1.00 0.00 O ATOM 154 CB SER A 14 5.331 -16.201 5.149 1.00 0.00 C ATOM 155 OG SER A 14 5.867 -17.511 5.078 1.00 0.00 O ATOM 0 H SER A 14 2.405 -17.056 4.205 1.00 0.00 H new ATOM 0 HA SER A 14 3.627 -17.142 6.058 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.476 -15.693 4.196 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.868 -15.625 5.902 1.00 0.00 H new ATOM 0 HG SER A 14 6.820 -17.463 4.855 1.00 0.00 H new ATOM 161 N GLY A 15 2.180 -14.806 6.536 1.00 0.00 N ATOM 162 CA GLY A 15 1.724 -13.686 7.338 1.00 0.00 C ATOM 163 C GLY A 15 2.110 -12.349 6.738 1.00 0.00 C ATOM 164 O GLY A 15 2.916 -11.613 7.310 1.00 0.00 O ATOM 0 H GLY A 15 1.436 -15.381 6.141 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.640 -13.735 7.442 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.144 -13.766 8.341 1.00 0.00 H new ATOM 168 N LEU A 16 1.536 -12.032 5.583 1.00 0.00 N ATOM 169 CA LEU A 16 1.825 -10.774 4.904 1.00 0.00 C ATOM 170 C LEU A 16 0.545 -9.984 4.652 1.00 0.00 C ATOM 171 O LEU A 16 0.588 -8.850 4.175 1.00 0.00 O ATOM 172 CB LEU A 16 2.543 -11.040 3.579 1.00 0.00 C ATOM 173 CG LEU A 16 2.017 -12.216 2.755 1.00 0.00 C ATOM 174 CD1 LEU A 16 0.537 -12.037 2.454 1.00 0.00 C ATOM 175 CD2 LEU A 16 2.812 -12.362 1.466 1.00 0.00 C ATOM 0 H LEU A 16 0.867 -12.629 5.097 1.00 0.00 H new ATOM 0 HA LEU A 16 2.474 -10.182 5.550 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.483 -10.139 2.969 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.599 -11.213 3.789 1.00 0.00 H new ATOM 0 HG LEU A 16 2.140 -13.128 3.339 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.180 -12.883 1.867 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.021 -11.983 3.389 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.389 -11.116 1.890 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.424 -13.204 0.892 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.721 -11.449 0.877 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.861 -12.538 1.704 1.00 0.00 H new ATOM 187 N GLU A 17 -0.592 -10.590 4.979 1.00 0.00 N ATOM 188 CA GLU A 17 -1.884 -9.941 4.788 1.00 0.00 C ATOM 189 C GLU A 17 -1.813 -8.465 5.168 1.00 0.00 C ATOM 190 O GLU A 17 -1.147 -8.092 6.134 1.00 0.00 O ATOM 191 CB GLU A 17 -2.959 -10.642 5.622 1.00 0.00 C ATOM 192 CG GLU A 17 -2.719 -10.557 7.120 1.00 0.00 C ATOM 193 CD GLU A 17 -3.513 -11.588 7.898 1.00 0.00 C ATOM 194 OE1 GLU A 17 -3.145 -12.780 7.852 1.00 0.00 O ATOM 195 OE2 GLU A 17 -4.504 -11.202 8.553 1.00 0.00 O ATOM 0 H GLU A 17 -0.645 -11.528 5.377 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.147 -10.014 3.733 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.929 -10.202 5.393 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.007 -11.691 5.329 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.657 -10.694 7.322 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.984 -9.560 7.471 1.00 0.00 H new ATOM 202 N CYS A 18 -2.504 -7.629 4.400 1.00 0.00 N ATOM 203 CA CYS A 18 -2.519 -6.193 4.653 1.00 0.00 C ATOM 204 C CYS A 18 -3.024 -5.894 6.061 1.00 0.00 C ATOM 205 O CYS A 18 -4.068 -6.386 6.491 1.00 0.00 O ATOM 206 CB CYS A 18 -3.399 -5.482 3.622 1.00 0.00 C ATOM 207 SG CYS A 18 -4.102 -3.906 4.206 1.00 0.00 S ATOM 0 H CYS A 18 -3.061 -7.921 3.597 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.497 -5.823 4.566 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.810 -5.294 2.725 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.214 -6.147 3.335 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.990 -3.485 3.355 1.00 0.00 H new ATOM 212 N PRO A 19 -2.266 -5.069 6.798 1.00 0.00 N ATOM 213 CA PRO A 19 -2.617 -4.685 8.169 1.00 0.00 C ATOM 214 C PRO A 19 -3.837 -3.771 8.221 1.00 0.00 C ATOM 215 O PRO A 19 -4.617 -3.814 9.172 1.00 0.00 O ATOM 216 CB PRO A 19 -1.371 -3.942 8.659 1.00 0.00 C ATOM 217 CG PRO A 19 -0.725 -3.427 7.419 1.00 0.00 C ATOM 218 CD PRO A 19 -1.010 -4.445 6.350 1.00 0.00 C ATOM 0 HA PRO A 19 -2.883 -5.549 8.779 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.635 -3.129 9.335 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.703 -4.607 9.206 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.127 -2.451 7.146 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.348 -3.301 7.562 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.120 -3.979 5.371 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.206 -5.176 6.267 1.00 0.00 H new ATOM 226 N VAL A 20 -3.996 -2.944 7.193 1.00 0.00 N ATOM 227 CA VAL A 20 -5.122 -2.021 7.121 1.00 0.00 C ATOM 228 C VAL A 20 -6.442 -2.745 7.361 1.00 0.00 C ATOM 229 O VAL A 20 -7.244 -2.334 8.200 1.00 0.00 O ATOM 230 CB VAL A 20 -5.179 -1.311 5.755 1.00 0.00 C ATOM 231 CG1 VAL A 20 -6.135 -0.129 5.807 1.00 0.00 C ATOM 232 CG2 VAL A 20 -3.789 -0.865 5.328 1.00 0.00 C ATOM 0 H VAL A 20 -3.359 -2.894 6.398 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.972 -1.277 7.903 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.553 -2.017 5.013 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.162 0.360 4.833 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.134 -0.480 6.065 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.795 0.581 6.560 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.848 -0.365 4.361 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.385 -0.175 6.069 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.137 -1.734 5.248 1.00 0.00 H new ATOM 242 N CYS A 21 -6.661 -3.825 6.620 1.00 0.00 N ATOM 243 CA CYS A 21 -7.884 -4.608 6.751 1.00 0.00 C ATOM 244 C CYS A 21 -7.608 -5.936 7.451 1.00 0.00 C ATOM 245 O CYS A 21 -8.506 -6.541 8.037 1.00 0.00 O ATOM 246 CB CYS A 21 -8.502 -4.863 5.375 1.00 0.00 C ATOM 247 SG CYS A 21 -7.311 -5.435 4.120 1.00 0.00 S ATOM 0 H CYS A 21 -6.007 -4.179 5.922 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.587 -4.037 7.357 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.293 -5.606 5.476 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.971 -3.944 5.023 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.210 -4.752 4.224 1.00 0.00 H new ATOM 252 N LYS A 22 -6.359 -6.384 7.385 1.00 0.00 N ATOM 253 CA LYS A 22 -5.961 -7.638 8.013 1.00 0.00 C ATOM 254 C LYS A 22 -6.615 -8.827 7.315 1.00 0.00 C ATOM 255 O LYS A 22 -7.035 -9.784 7.964 1.00 0.00 O ATOM 256 CB LYS A 22 -6.339 -7.633 9.496 1.00 0.00 C ATOM 257 CG LYS A 22 -5.860 -6.399 10.241 1.00 0.00 C ATOM 258 CD LYS A 22 -4.469 -6.601 10.819 1.00 0.00 C ATOM 259 CE LYS A 22 -3.964 -5.344 11.510 1.00 0.00 C ATOM 260 NZ LYS A 22 -3.024 -5.661 12.620 1.00 0.00 N ATOM 0 H LYS A 22 -5.604 -5.897 6.902 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.879 -7.734 7.921 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.423 -7.704 9.586 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.921 -8.520 9.972 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.853 -5.544 9.565 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.558 -6.164 11.044 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.486 -7.427 11.531 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.780 -6.881 10.022 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.464 -4.705 10.782 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.810 -4.780 11.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.702 -4.778 13.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.508 -6.249 13.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.204 -6.177 12.243 1.00 0.00 H new ATOM 274 N GLU A 23 -6.697 -8.758 5.990 1.00 0.00 N ATOM 275 CA GLU A 23 -7.300 -9.829 5.206 1.00 0.00 C ATOM 276 C GLU A 23 -6.227 -10.699 4.558 1.00 0.00 C ATOM 277 O GLU A 23 -5.839 -11.734 5.101 1.00 0.00 O ATOM 278 CB GLU A 23 -8.220 -9.248 4.130 1.00 0.00 C ATOM 279 CG GLU A 23 -9.465 -8.581 4.690 1.00 0.00 C ATOM 280 CD GLU A 23 -10.633 -9.539 4.819 1.00 0.00 C ATOM 281 OE1 GLU A 23 -10.938 -10.241 3.832 1.00 0.00 O ATOM 282 OE2 GLU A 23 -11.241 -9.588 5.909 1.00 0.00 O ATOM 0 H GLU A 23 -6.354 -7.972 5.438 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.889 -10.451 5.880 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.662 -8.520 3.541 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.520 -10.046 3.451 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -9.237 -8.158 5.669 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -9.750 -7.751 4.043 1.00 0.00 H new ATOM 289 N ASP A 24 -5.751 -10.271 3.393 1.00 0.00 N ATOM 290 CA ASP A 24 -4.723 -11.009 2.670 1.00 0.00 C ATOM 291 C ASP A 24 -4.424 -10.351 1.327 1.00 0.00 C ATOM 292 O ASP A 24 -5.142 -9.449 0.893 1.00 0.00 O ATOM 293 CB ASP A 24 -5.161 -12.459 2.455 1.00 0.00 C ATOM 294 CG ASP A 24 -4.242 -13.208 1.510 1.00 0.00 C ATOM 295 OD1 ASP A 24 -3.034 -13.309 1.812 1.00 0.00 O ATOM 296 OD2 ASP A 24 -4.730 -13.693 0.468 1.00 0.00 O ATOM 0 H ASP A 24 -6.061 -9.417 2.930 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.813 -10.998 3.270 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.187 -12.974 3.415 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.176 -12.474 2.058 1.00 0.00 H new ATOM 301 N TYR A 25 -3.360 -10.806 0.674 1.00 0.00 N ATOM 302 CA TYR A 25 -2.965 -10.258 -0.618 1.00 0.00 C ATOM 303 C TYR A 25 -3.389 -11.183 -1.755 1.00 0.00 C ATOM 304 O TYR A 25 -4.024 -12.213 -1.528 1.00 0.00 O ATOM 305 CB TYR A 25 -1.451 -10.041 -0.662 1.00 0.00 C ATOM 306 CG TYR A 25 -0.979 -8.894 0.203 1.00 0.00 C ATOM 307 CD1 TYR A 25 -1.689 -7.700 0.256 1.00 0.00 C ATOM 308 CD2 TYR A 25 0.177 -9.002 0.966 1.00 0.00 C ATOM 309 CE1 TYR A 25 -1.262 -6.649 1.044 1.00 0.00 C ATOM 310 CE2 TYR A 25 0.611 -7.957 1.758 1.00 0.00 C ATOM 311 CZ TYR A 25 -0.112 -6.782 1.793 1.00 0.00 C ATOM 312 OH TYR A 25 0.318 -5.738 2.579 1.00 0.00 O ATOM 0 H TYR A 25 -2.756 -11.552 1.018 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.468 -9.299 -0.746 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.952 -10.956 -0.342 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.149 -9.856 -1.693 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.590 -7.592 -0.329 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.746 -9.919 0.939 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.826 -5.728 1.073 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.511 -8.059 2.346 1.00 0.00 H new ATOM 0 HH TYR A 25 1.142 -5.995 3.042 1.00 0.00 H new ATOM 322 N ALA A 26 -3.034 -10.807 -2.979 1.00 0.00 N ATOM 323 CA ALA A 26 -3.375 -11.603 -4.152 1.00 0.00 C ATOM 324 C ALA A 26 -2.551 -11.177 -5.362 1.00 0.00 C ATOM 325 O ALA A 26 -2.245 -9.997 -5.534 1.00 0.00 O ATOM 326 CB ALA A 26 -4.861 -11.486 -4.455 1.00 0.00 C ATOM 0 H ALA A 26 -2.510 -9.956 -3.184 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.141 -12.645 -3.935 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.102 -12.085 -5.333 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.436 -11.846 -3.602 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.112 -10.443 -4.648 1.00 0.00 H new ATOM 332 N LEU A 27 -2.194 -12.146 -6.199 1.00 0.00 N ATOM 333 CA LEU A 27 -1.404 -11.871 -7.394 1.00 0.00 C ATOM 334 C LEU A 27 -1.971 -10.680 -8.160 1.00 0.00 C ATOM 335 O LEU A 27 -1.227 -9.817 -8.624 1.00 0.00 O ATOM 336 CB LEU A 27 -1.369 -13.103 -8.300 1.00 0.00 C ATOM 337 CG LEU A 27 -0.974 -14.419 -7.628 1.00 0.00 C ATOM 338 CD1 LEU A 27 -2.197 -15.106 -7.039 1.00 0.00 C ATOM 339 CD2 LEU A 27 -0.272 -15.335 -8.620 1.00 0.00 C ATOM 0 H LEU A 27 -2.439 -13.128 -6.072 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.389 -11.628 -7.080 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.355 -13.228 -8.748 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.671 -12.910 -9.115 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.281 -14.196 -6.816 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.896 -16.040 -6.565 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.658 -14.455 -6.297 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.914 -15.316 -7.833 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.002 -16.266 -8.124 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.941 -15.550 -9.453 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.627 -14.845 -8.994 1.00 0.00 H new ATOM 351 N GLY A 28 -3.294 -10.638 -8.285 1.00 0.00 N ATOM 352 CA GLY A 28 -3.938 -9.547 -8.993 1.00 0.00 C ATOM 353 C GLY A 28 -4.095 -8.310 -8.132 1.00 0.00 C ATOM 354 O GLY A 28 -4.224 -7.200 -8.647 1.00 0.00 O ATOM 0 H GLY A 28 -3.931 -11.340 -7.909 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.354 -9.298 -9.879 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.919 -9.872 -9.339 1.00 0.00 H new ATOM 358 N GLU A 29 -4.084 -8.501 -6.816 1.00 0.00 N ATOM 359 CA GLU A 29 -4.228 -7.390 -5.882 1.00 0.00 C ATOM 360 C GLU A 29 -2.960 -6.542 -5.846 1.00 0.00 C ATOM 361 O GLU A 29 -1.904 -7.004 -5.415 1.00 0.00 O ATOM 362 CB GLU A 29 -4.547 -7.912 -4.480 1.00 0.00 C ATOM 363 CG GLU A 29 -6.028 -8.147 -4.240 1.00 0.00 C ATOM 364 CD GLU A 29 -6.571 -9.316 -5.039 1.00 0.00 C ATOM 365 OE1 GLU A 29 -6.296 -9.382 -6.256 1.00 0.00 O ATOM 366 OE2 GLU A 29 -7.270 -10.165 -4.448 1.00 0.00 O ATOM 0 H GLU A 29 -3.977 -9.414 -6.373 1.00 0.00 H new ATOM 0 HA GLU A 29 -5.052 -6.765 -6.225 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.009 -8.846 -4.318 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.177 -7.199 -3.743 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.196 -8.328 -3.178 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.582 -7.245 -4.501 1.00 0.00 H new ATOM 373 N SER A 30 -3.073 -5.298 -6.302 1.00 0.00 N ATOM 374 CA SER A 30 -1.936 -4.386 -6.325 1.00 0.00 C ATOM 375 C SER A 30 -1.488 -4.039 -4.909 1.00 0.00 C ATOM 376 O SER A 30 -2.171 -3.308 -4.191 1.00 0.00 O ATOM 377 CB SER A 30 -2.296 -3.108 -7.086 1.00 0.00 C ATOM 378 OG SER A 30 -1.155 -2.289 -7.274 1.00 0.00 O ATOM 0 H SER A 30 -3.941 -4.899 -6.660 1.00 0.00 H new ATOM 0 HA SER A 30 -1.112 -4.885 -6.835 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.726 -3.366 -8.054 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.058 -2.556 -6.536 1.00 0.00 H new ATOM 0 HG SER A 30 -1.410 -1.480 -7.764 1.00 0.00 H new ATOM 384 N VAL A 31 -0.336 -4.570 -4.513 1.00 0.00 N ATOM 385 CA VAL A 31 0.205 -4.317 -3.183 1.00 0.00 C ATOM 386 C VAL A 31 1.304 -3.260 -3.228 1.00 0.00 C ATOM 387 O VAL A 31 2.029 -3.146 -4.217 1.00 0.00 O ATOM 388 CB VAL A 31 0.771 -5.603 -2.553 1.00 0.00 C ATOM 389 CG1 VAL A 31 -0.290 -6.299 -1.715 1.00 0.00 C ATOM 390 CG2 VAL A 31 1.306 -6.533 -3.631 1.00 0.00 C ATOM 0 H VAL A 31 0.241 -5.178 -5.094 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.620 -3.954 -2.570 1.00 0.00 H new ATOM 0 HB VAL A 31 1.598 -5.332 -1.896 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.128 -7.206 -1.278 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.621 -5.632 -0.919 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.139 -6.559 -2.346 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.702 -7.437 -3.168 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.500 -6.799 -4.315 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.100 -6.031 -4.184 1.00 0.00 H new ATOM 400 N ARG A 32 1.421 -2.490 -2.152 1.00 0.00 N ATOM 401 CA ARG A 32 2.431 -1.442 -2.069 1.00 0.00 C ATOM 402 C ARG A 32 3.346 -1.662 -0.867 1.00 0.00 C ATOM 403 O ARG A 32 2.884 -2.000 0.222 1.00 0.00 O ATOM 404 CB ARG A 32 1.764 -0.068 -1.971 1.00 0.00 C ATOM 405 CG ARG A 32 2.578 0.949 -1.188 1.00 0.00 C ATOM 406 CD ARG A 32 2.371 2.358 -1.722 1.00 0.00 C ATOM 407 NE ARG A 32 3.202 3.336 -1.025 1.00 0.00 N ATOM 408 CZ ARG A 32 4.479 3.556 -1.318 1.00 0.00 C ATOM 409 NH1 ARG A 32 5.068 2.872 -2.290 1.00 0.00 N ATOM 410 NH2 ARG A 32 5.170 4.463 -0.639 1.00 0.00 N ATOM 0 H ARG A 32 0.829 -2.572 -1.325 1.00 0.00 H new ATOM 0 HA ARG A 32 3.035 -1.482 -2.976 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.590 0.315 -2.977 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.788 -0.180 -1.500 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.294 0.912 -0.136 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.635 0.690 -1.242 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.602 2.379 -2.787 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.322 2.634 -1.618 1.00 0.00 H new ATOM 0 HE ARG A 32 2.779 3.880 -0.273 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.540 2.175 -2.815 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.049 3.043 -2.512 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.721 4.992 0.109 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.150 4.631 -0.865 1.00 0.00 H new ATOM 424 N GLN A 33 4.644 -1.468 -1.075 1.00 0.00 N ATOM 425 CA GLN A 33 5.623 -1.647 -0.010 1.00 0.00 C ATOM 426 C GLN A 33 6.088 -0.300 0.534 1.00 0.00 C ATOM 427 O GLN A 33 6.284 0.653 -0.222 1.00 0.00 O ATOM 428 CB GLN A 33 6.824 -2.446 -0.520 1.00 0.00 C ATOM 429 CG GLN A 33 7.774 -2.886 0.582 1.00 0.00 C ATOM 430 CD GLN A 33 8.406 -4.235 0.303 1.00 0.00 C ATOM 431 OE1 GLN A 33 8.555 -4.637 -0.852 1.00 0.00 O ATOM 432 NE2 GLN A 33 8.782 -4.944 1.361 1.00 0.00 N ATOM 0 H GLN A 33 5.042 -1.187 -1.971 1.00 0.00 H new ATOM 0 HA GLN A 33 5.145 -2.200 0.799 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.464 -3.327 -1.052 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.373 -1.841 -1.241 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.559 -2.139 0.700 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.232 -2.931 1.527 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.640 -4.573 2.300 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.213 -5.860 1.234 1.00 0.00 H new ATOM 441 N LEU A 34 6.261 -0.226 1.849 1.00 0.00 N ATOM 442 CA LEU A 34 6.703 1.005 2.495 1.00 0.00 C ATOM 443 C LEU A 34 8.203 0.969 2.768 1.00 0.00 C ATOM 444 O LEU A 34 8.829 -0.091 2.794 1.00 0.00 O ATOM 445 CB LEU A 34 5.940 1.220 3.803 1.00 0.00 C ATOM 446 CG LEU A 34 4.529 1.796 3.671 1.00 0.00 C ATOM 447 CD1 LEU A 34 4.000 2.230 5.029 1.00 0.00 C ATOM 448 CD2 LEU A 34 4.519 2.962 2.694 1.00 0.00 C ATOM 0 H LEU A 34 6.102 -1.004 2.489 1.00 0.00 H new ATOM 0 HA LEU A 34 6.496 1.835 1.820 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.873 0.264 4.323 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.525 1.887 4.436 1.00 0.00 H new ATOM 0 HG LEU A 34 3.874 1.017 3.282 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.995 2.637 4.915 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.970 1.371 5.699 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.655 2.994 5.448 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.507 3.360 2.612 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.188 3.744 3.054 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.854 2.619 1.715 1.00 0.00 H new ATOM 460 N PRO A 35 8.795 2.154 2.980 1.00 0.00 N ATOM 461 CA PRO A 35 10.228 2.284 3.258 1.00 0.00 C ATOM 462 C PRO A 35 10.604 1.741 4.633 1.00 0.00 C ATOM 463 O PRO A 35 11.746 1.872 5.073 1.00 0.00 O ATOM 464 CB PRO A 35 10.466 3.795 3.197 1.00 0.00 C ATOM 465 CG PRO A 35 9.143 4.399 3.520 1.00 0.00 C ATOM 466 CD PRO A 35 8.111 3.457 2.964 1.00 0.00 C ATOM 0 HA PRO A 35 10.833 1.714 2.552 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.228 4.105 3.912 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.811 4.102 2.210 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.021 4.520 4.596 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.047 5.390 3.075 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.208 3.444 3.574 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.810 3.740 1.955 1.00 0.00 H new ATOM 474 N CYS A 36 9.635 1.129 5.307 1.00 0.00 N ATOM 475 CA CYS A 36 9.864 0.566 6.632 1.00 0.00 C ATOM 476 C CYS A 36 9.723 -0.954 6.608 1.00 0.00 C ATOM 477 O CYS A 36 9.624 -1.595 7.653 1.00 0.00 O ATOM 478 CB CYS A 36 8.881 1.164 7.640 1.00 0.00 C ATOM 479 SG CYS A 36 7.154 1.204 7.060 1.00 0.00 S ATOM 0 H CYS A 36 8.684 1.011 4.957 1.00 0.00 H new ATOM 0 HA CYS A 36 10.881 0.815 6.935 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.929 0.588 8.564 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.196 2.179 7.880 1.00 0.00 H new ATOM 0 HG CYS A 36 6.462 0.304 7.694 1.00 0.00 H new ATOM 484 N ASN A 37 9.717 -1.523 5.407 1.00 0.00 N ATOM 485 CA ASN A 37 9.589 -2.967 5.246 1.00 0.00 C ATOM 486 C ASN A 37 8.166 -3.424 5.553 1.00 0.00 C ATOM 487 O ASN A 37 7.948 -4.547 6.009 1.00 0.00 O ATOM 488 CB ASN A 37 10.578 -3.693 6.160 1.00 0.00 C ATOM 489 CG ASN A 37 11.816 -2.865 6.446 1.00 0.00 C ATOM 490 OD1 ASN A 37 12.291 -2.121 5.587 1.00 0.00 O ATOM 491 ND2 ASN A 37 12.345 -2.990 7.657 1.00 0.00 N ATOM 0 H ASN A 37 9.799 -1.007 4.531 1.00 0.00 H new ATOM 0 HA ASN A 37 9.815 -3.213 4.209 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.085 -3.941 7.100 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.873 -4.634 5.697 1.00 0.00 H new ATOM 0 HD21 ASN A 37 13.178 -2.458 7.907 1.00 0.00 H new ATOM 0 HD22 ASN A 37 11.918 -3.618 8.338 1.00 0.00 H new ATOM 498 N HIS A 38 7.200 -2.546 5.299 1.00 0.00 N ATOM 499 CA HIS A 38 5.797 -2.860 5.547 1.00 0.00 C ATOM 500 C HIS A 38 4.972 -2.699 4.274 1.00 0.00 C ATOM 501 O HIS A 38 4.987 -1.642 3.642 1.00 0.00 O ATOM 502 CB HIS A 38 5.239 -1.960 6.649 1.00 0.00 C ATOM 503 CG HIS A 38 5.738 -2.308 8.017 1.00 0.00 C ATOM 504 ND1 HIS A 38 6.146 -1.361 8.933 1.00 0.00 N ATOM 505 CD2 HIS A 38 5.892 -3.507 8.625 1.00 0.00 C ATOM 506 CE1 HIS A 38 6.532 -1.963 10.044 1.00 0.00 C ATOM 507 NE2 HIS A 38 6.387 -3.266 9.883 1.00 0.00 N ATOM 0 H HIS A 38 7.363 -1.612 4.922 1.00 0.00 H new ATOM 0 HA HIS A 38 5.733 -3.899 5.871 1.00 0.00 H new ATOM 0 HB2 HIS A 38 5.500 -0.925 6.428 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.151 -2.023 6.641 1.00 0.00 H new ATOM 0 HD2 HIS A 38 5.667 -4.474 8.200 1.00 0.00 H new ATOM 0 HE1 HIS A 38 6.903 -1.473 10.932 1.00 0.00 H new ATOM 0 HE2 HIS A 38 6.607 -3.978 10.580 1.00 0.00 H new ATOM 515 N LEU A 39 4.252 -3.752 3.904 1.00 0.00 N ATOM 516 CA LEU A 39 3.420 -3.728 2.706 1.00 0.00 C ATOM 517 C LEU A 39 1.974 -3.389 3.054 1.00 0.00 C ATOM 518 O LEU A 39 1.547 -3.544 4.198 1.00 0.00 O ATOM 519 CB LEU A 39 3.481 -5.079 1.991 1.00 0.00 C ATOM 520 CG LEU A 39 4.697 -5.308 1.093 1.00 0.00 C ATOM 521 CD1 LEU A 39 5.050 -6.787 1.040 1.00 0.00 C ATOM 522 CD2 LEU A 39 4.435 -4.770 -0.307 1.00 0.00 C ATOM 0 H LEU A 39 4.227 -4.634 4.416 1.00 0.00 H new ATOM 0 HA LEU A 39 3.806 -2.955 2.042 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.456 -5.867 2.743 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.581 -5.188 1.385 1.00 0.00 H new ATOM 0 HG LEU A 39 5.544 -4.768 1.516 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.918 -6.931 0.396 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.280 -7.142 2.044 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.205 -7.349 0.641 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.311 -4.942 -0.933 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.575 -5.282 -0.739 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.231 -3.701 -0.254 1.00 0.00 H new ATOM 534 N PHE A 40 1.224 -2.927 2.059 1.00 0.00 N ATOM 535 CA PHE A 40 -0.174 -2.567 2.259 1.00 0.00 C ATOM 536 C PHE A 40 -0.920 -2.522 0.929 1.00 0.00 C ATOM 537 O PHE A 40 -0.361 -2.133 -0.097 1.00 0.00 O ATOM 538 CB PHE A 40 -0.279 -1.211 2.962 1.00 0.00 C ATOM 539 CG PHE A 40 0.557 -1.115 4.206 1.00 0.00 C ATOM 540 CD1 PHE A 40 1.928 -0.933 4.122 1.00 0.00 C ATOM 541 CD2 PHE A 40 -0.028 -1.205 5.458 1.00 0.00 C ATOM 542 CE1 PHE A 40 2.700 -0.845 5.265 1.00 0.00 C ATOM 543 CE2 PHE A 40 0.739 -1.117 6.605 1.00 0.00 C ATOM 544 CZ PHE A 40 2.105 -0.936 6.508 1.00 0.00 C ATOM 0 H PHE A 40 1.562 -2.793 1.106 1.00 0.00 H new ATOM 0 HA PHE A 40 -0.633 -3.330 2.887 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.024 -0.427 2.269 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.322 -1.024 3.219 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.399 -0.859 3.153 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.096 -1.346 5.539 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.768 -0.705 5.186 1.00 0.00 H new ATOM 0 HE2 PHE A 40 0.271 -1.190 7.575 1.00 0.00 H new ATOM 0 HZ PHE A 40 2.706 -0.866 7.402 1.00 0.00 H new ATOM 554 N HIS A 41 -2.187 -2.923 0.954 1.00 0.00 N ATOM 555 CA HIS A 41 -3.011 -2.929 -0.250 1.00 0.00 C ATOM 556 C HIS A 41 -2.965 -1.572 -0.947 1.00 0.00 C ATOM 557 O HIS A 41 -3.045 -0.528 -0.300 1.00 0.00 O ATOM 558 CB HIS A 41 -4.456 -3.287 0.098 1.00 0.00 C ATOM 559 CG HIS A 41 -4.665 -4.746 0.362 1.00 0.00 C ATOM 560 ND1 HIS A 41 -5.415 -5.221 1.417 1.00 0.00 N ATOM 561 CD2 HIS A 41 -4.217 -5.839 -0.301 1.00 0.00 C ATOM 562 CE1 HIS A 41 -5.418 -6.541 1.394 1.00 0.00 C ATOM 563 NE2 HIS A 41 -4.699 -6.942 0.361 1.00 0.00 N ATOM 0 H HIS A 41 -2.665 -3.248 1.794 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.611 -3.681 -0.930 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.760 -2.720 0.978 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.105 -2.978 -0.721 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -3.597 -5.843 -1.185 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -5.923 -7.184 2.100 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -4.529 -7.913 0.098 1.00 0.00 H new ATOM 571 N ASP A 42 -2.833 -1.596 -2.268 1.00 0.00 N ATOM 572 CA ASP A 42 -2.776 -0.368 -3.053 1.00 0.00 C ATOM 573 C ASP A 42 -4.075 0.421 -2.924 1.00 0.00 C ATOM 574 O ASP A 42 -4.184 1.543 -3.418 1.00 0.00 O ATOM 575 CB ASP A 42 -2.504 -0.689 -4.524 1.00 0.00 C ATOM 576 CG ASP A 42 -2.493 0.551 -5.395 1.00 0.00 C ATOM 577 OD1 ASP A 42 -1.454 1.242 -5.429 1.00 0.00 O ATOM 578 OD2 ASP A 42 -3.524 0.831 -6.042 1.00 0.00 O ATOM 0 H ASP A 42 -2.763 -2.452 -2.818 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.961 0.243 -2.666 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.544 -1.198 -4.610 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.265 -1.379 -4.889 1.00 0.00 H new ATOM 583 N SER A 43 -5.058 -0.174 -2.256 1.00 0.00 N ATOM 584 CA SER A 43 -6.352 0.471 -2.065 1.00 0.00 C ATOM 585 C SER A 43 -6.578 0.813 -0.596 1.00 0.00 C ATOM 586 O SER A 43 -7.539 1.499 -0.246 1.00 0.00 O ATOM 587 CB SER A 43 -7.477 -0.436 -2.568 1.00 0.00 C ATOM 588 OG SER A 43 -8.744 0.047 -2.156 1.00 0.00 O ATOM 0 H SER A 43 -4.983 -1.101 -1.838 1.00 0.00 H new ATOM 0 HA SER A 43 -6.356 1.397 -2.640 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.443 -0.494 -3.656 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.329 -1.448 -2.190 1.00 0.00 H new ATOM 0 HG SER A 43 -8.632 0.648 -1.390 1.00 0.00 H new ATOM 594 N CYS A 44 -5.685 0.330 0.262 1.00 0.00 N ATOM 595 CA CYS A 44 -5.784 0.582 1.694 1.00 0.00 C ATOM 596 C CYS A 44 -4.770 1.635 2.132 1.00 0.00 C ATOM 597 O CYS A 44 -5.041 2.439 3.025 1.00 0.00 O ATOM 598 CB CYS A 44 -5.563 -0.713 2.478 1.00 0.00 C ATOM 599 SG CYS A 44 -6.874 -1.956 2.245 1.00 0.00 S ATOM 0 H CYS A 44 -4.884 -0.239 -0.011 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.785 0.958 1.903 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.609 -1.147 2.180 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.488 -0.475 3.539 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.337 -3.103 1.951 1.00 0.00 H new ATOM 604 N ILE A 45 -3.602 1.623 1.499 1.00 0.00 N ATOM 605 CA ILE A 45 -2.548 2.577 1.822 1.00 0.00 C ATOM 606 C ILE A 45 -2.724 3.876 1.043 1.00 0.00 C ATOM 607 O ILE A 45 -2.616 4.967 1.602 1.00 0.00 O ATOM 608 CB ILE A 45 -1.153 1.997 1.524 1.00 0.00 C ATOM 609 CG1 ILE A 45 -0.123 2.556 2.508 1.00 0.00 C ATOM 610 CG2 ILE A 45 -0.747 2.306 0.091 1.00 0.00 C ATOM 611 CD1 ILE A 45 -0.514 2.378 3.958 1.00 0.00 C ATOM 0 H ILE A 45 -3.361 0.963 0.759 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.626 2.784 2.889 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.192 0.914 1.645 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.835 2.066 2.336 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.021 3.618 2.307 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.241 1.890 -0.105 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -1.469 1.864 -0.595 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -0.721 3.386 -0.055 1.00 0.00 H new ATOM 0 HD11 ILE A 45 0.262 2.797 4.598 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -1.457 2.892 4.146 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -0.630 1.316 4.176 1.00 0.00 H new ATOM 623 N VAL A 46 -2.999 3.750 -0.252 1.00 0.00 N ATOM 624 CA VAL A 46 -3.193 4.914 -1.108 1.00 0.00 C ATOM 625 C VAL A 46 -4.033 5.976 -0.409 1.00 0.00 C ATOM 626 O VAL A 46 -3.611 7.119 -0.230 1.00 0.00 O ATOM 627 CB VAL A 46 -3.874 4.527 -2.435 1.00 0.00 C ATOM 628 CG1 VAL A 46 -4.757 5.661 -2.932 1.00 0.00 C ATOM 629 CG2 VAL A 46 -2.833 4.153 -3.479 1.00 0.00 C ATOM 0 H VAL A 46 -3.092 2.854 -0.730 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.204 5.320 -1.320 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.506 3.657 -2.259 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -5.230 5.370 -3.870 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.526 5.876 -2.190 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.149 6.551 -3.093 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.332 3.883 -4.410 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.173 5.002 -3.655 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.247 3.306 -3.122 1.00 0.00 H new ATOM 639 N PRO A 47 -5.253 5.594 -0.003 1.00 0.00 N ATOM 640 CA PRO A 47 -6.179 6.499 0.684 1.00 0.00 C ATOM 641 C PRO A 47 -5.711 6.846 2.093 1.00 0.00 C ATOM 642 O PRO A 47 -6.224 7.775 2.716 1.00 0.00 O ATOM 643 CB PRO A 47 -7.484 5.700 0.735 1.00 0.00 C ATOM 644 CG PRO A 47 -7.058 4.274 0.673 1.00 0.00 C ATOM 645 CD PRO A 47 -5.822 4.248 -0.184 1.00 0.00 C ATOM 0 HA PRO A 47 -6.270 7.456 0.171 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.040 5.908 1.649 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.137 5.955 -0.100 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.850 3.885 1.670 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.843 3.650 0.245 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.127 3.472 0.136 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.062 4.050 -1.229 1.00 0.00 H new ATOM 653 N TRP A 48 -4.735 6.094 2.589 1.00 0.00 N ATOM 654 CA TRP A 48 -4.199 6.323 3.926 1.00 0.00 C ATOM 655 C TRP A 48 -3.118 7.398 3.902 1.00 0.00 C ATOM 656 O TRP A 48 -3.230 8.420 4.579 1.00 0.00 O ATOM 657 CB TRP A 48 -3.630 5.024 4.499 1.00 0.00 C ATOM 658 CG TRP A 48 -3.028 5.189 5.862 1.00 0.00 C ATOM 659 CD1 TRP A 48 -1.710 5.388 6.157 1.00 0.00 C ATOM 660 CD2 TRP A 48 -3.723 5.166 7.114 1.00 0.00 C ATOM 661 NE1 TRP A 48 -1.543 5.491 7.517 1.00 0.00 N ATOM 662 CE2 TRP A 48 -2.763 5.359 8.126 1.00 0.00 C ATOM 663 CE3 TRP A 48 -5.062 5.005 7.478 1.00 0.00 C ATOM 664 CZ2 TRP A 48 -3.102 5.393 9.476 1.00 0.00 C ATOM 665 CZ3 TRP A 48 -5.397 5.038 8.818 1.00 0.00 C ATOM 666 CH2 TRP A 48 -4.420 5.232 9.804 1.00 0.00 C ATOM 0 H TRP A 48 -4.299 5.321 2.086 1.00 0.00 H new ATOM 0 HA TRP A 48 -5.014 6.667 4.563 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.424 4.279 4.548 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.871 4.637 3.819 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.915 5.455 5.429 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -0.655 5.641 7.995 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -5.822 4.857 6.725 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -2.351 5.541 10.237 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -6.429 4.912 9.111 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -4.714 5.255 10.843 1.00 0.00 H new ATOM 677 N LEU A 49 -2.072 7.162 3.118 1.00 0.00 N ATOM 678 CA LEU A 49 -0.970 8.111 3.005 1.00 0.00 C ATOM 679 C LEU A 49 -1.475 9.482 2.569 1.00 0.00 C ATOM 680 O LEU A 49 -0.902 10.509 2.930 1.00 0.00 O ATOM 681 CB LEU A 49 0.072 7.598 2.009 1.00 0.00 C ATOM 682 CG LEU A 49 0.440 6.118 2.125 1.00 0.00 C ATOM 683 CD1 LEU A 49 1.450 5.734 1.055 1.00 0.00 C ATOM 684 CD2 LEU A 49 0.987 5.813 3.512 1.00 0.00 C ATOM 0 H LEU A 49 -1.964 6.321 2.551 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.507 8.210 3.987 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.298 7.782 1.000 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.981 8.188 2.128 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.462 5.525 1.973 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.700 4.678 1.153 1.00 0.00 H new ATOM 0 HD12 LEU A 49 1.022 5.916 0.069 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.353 6.333 1.175 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.244 4.756 3.577 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.878 6.415 3.692 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.232 6.050 4.261 1.00 0.00 H new ATOM 696 N GLU A 50 -2.554 9.490 1.791 1.00 0.00 N ATOM 697 CA GLU A 50 -3.137 10.736 1.308 1.00 0.00 C ATOM 698 C GLU A 50 -3.840 11.483 2.438 1.00 0.00 C ATOM 699 O GLU A 50 -4.286 12.616 2.262 1.00 0.00 O ATOM 700 CB GLU A 50 -4.126 10.456 0.174 1.00 0.00 C ATOM 701 CG GLU A 50 -3.462 9.995 -1.113 1.00 0.00 C ATOM 702 CD GLU A 50 -2.742 11.118 -1.833 1.00 0.00 C ATOM 703 OE1 GLU A 50 -1.563 11.371 -1.507 1.00 0.00 O ATOM 704 OE2 GLU A 50 -3.356 11.745 -2.721 1.00 0.00 O ATOM 0 H GLU A 50 -3.041 8.648 1.483 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.329 11.362 0.930 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.834 9.694 0.501 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.701 11.360 -0.027 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.752 9.200 -0.886 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.217 9.569 -1.774 1.00 0.00 H new ATOM 711 N GLN A 51 -3.933 10.839 3.596 1.00 0.00 N ATOM 712 CA GLN A 51 -4.583 11.441 4.754 1.00 0.00 C ATOM 713 C GLN A 51 -3.587 11.649 5.890 1.00 0.00 C ATOM 714 O GLN A 51 -3.594 12.686 6.555 1.00 0.00 O ATOM 715 CB GLN A 51 -5.741 10.562 5.230 1.00 0.00 C ATOM 716 CG GLN A 51 -7.041 10.811 4.483 1.00 0.00 C ATOM 717 CD GLN A 51 -8.265 10.508 5.324 1.00 0.00 C ATOM 718 OE1 GLN A 51 -8.350 10.910 6.485 1.00 0.00 O ATOM 719 NE2 GLN A 51 -9.222 9.796 4.741 1.00 0.00 N ATOM 0 H GLN A 51 -3.567 9.901 3.758 1.00 0.00 H new ATOM 0 HA GLN A 51 -4.974 12.414 4.455 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.461 9.515 5.117 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.904 10.735 6.294 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -7.076 11.851 4.159 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -7.062 10.196 3.583 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -9.109 9.483 3.777 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -10.070 9.562 5.257 1.00 0.00 H new ATOM 728 N HIS A 52 -2.729 10.657 6.108 1.00 0.00 N ATOM 729 CA HIS A 52 -1.726 10.731 7.164 1.00 0.00 C ATOM 730 C HIS A 52 -0.322 10.814 6.575 1.00 0.00 C ATOM 731 O HIS A 52 0.578 11.407 7.170 1.00 0.00 O ATOM 732 CB HIS A 52 -1.834 9.516 8.086 1.00 0.00 C ATOM 733 CG HIS A 52 -3.242 9.173 8.463 1.00 0.00 C ATOM 734 ND1 HIS A 52 -3.783 9.462 9.698 1.00 0.00 N ATOM 735 CD2 HIS A 52 -4.223 8.562 7.758 1.00 0.00 C ATOM 736 CE1 HIS A 52 -5.035 9.043 9.737 1.00 0.00 C ATOM 737 NE2 HIS A 52 -5.327 8.493 8.572 1.00 0.00 N ATOM 0 H HIS A 52 -2.709 9.792 5.567 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.912 11.635 7.744 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -1.378 8.656 7.595 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.260 9.706 8.993 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.151 8.197 6.744 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.706 9.135 10.578 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -6.226 8.084 8.318 1.00 0.00 H new ATOM 745 N ASP A 53 -0.141 10.216 5.402 1.00 0.00 N ATOM 746 CA ASP A 53 1.154 10.223 4.731 1.00 0.00 C ATOM 747 C ASP A 53 2.199 9.483 5.560 1.00 0.00 C ATOM 748 O ASP A 53 3.364 9.877 5.603 1.00 0.00 O ATOM 749 CB ASP A 53 1.612 11.659 4.475 1.00 0.00 C ATOM 750 CG ASP A 53 2.510 11.772 3.259 1.00 0.00 C ATOM 751 OD1 ASP A 53 2.069 11.384 2.157 1.00 0.00 O ATOM 752 OD2 ASP A 53 3.656 12.247 3.410 1.00 0.00 O ATOM 0 H ASP A 53 -0.875 9.720 4.896 1.00 0.00 H new ATOM 0 HA ASP A 53 1.043 9.710 3.776 1.00 0.00 H new ATOM 0 HB2 ASP A 53 0.739 12.297 4.339 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.144 12.029 5.351 1.00 0.00 H new ATOM 757 N SER A 54 1.773 8.410 6.219 1.00 0.00 N ATOM 758 CA SER A 54 2.671 7.617 7.051 1.00 0.00 C ATOM 759 C SER A 54 2.217 6.162 7.107 1.00 0.00 C ATOM 760 O SER A 54 1.198 5.794 6.522 1.00 0.00 O ATOM 761 CB SER A 54 2.736 8.198 8.465 1.00 0.00 C ATOM 762 OG SER A 54 2.910 9.604 8.431 1.00 0.00 O ATOM 0 H SER A 54 0.812 8.070 6.193 1.00 0.00 H new ATOM 0 HA SER A 54 3.665 7.652 6.605 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.820 7.955 9.004 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.560 7.740 9.012 1.00 0.00 H new ATOM 0 HG SER A 54 2.947 9.951 9.347 1.00 0.00 H new ATOM 768 N CYS A 55 2.981 5.338 7.816 1.00 0.00 N ATOM 769 CA CYS A 55 2.660 3.922 7.950 1.00 0.00 C ATOM 770 C CYS A 55 1.592 3.705 9.018 1.00 0.00 C ATOM 771 O CYS A 55 1.738 4.115 10.170 1.00 0.00 O ATOM 772 CB CYS A 55 3.917 3.123 8.300 1.00 0.00 C ATOM 773 SG CYS A 55 3.653 1.323 8.389 1.00 0.00 S ATOM 0 H CYS A 55 3.827 5.627 8.307 1.00 0.00 H new ATOM 0 HA CYS A 55 2.270 3.572 6.994 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.685 3.330 7.555 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.300 3.471 9.259 1.00 0.00 H new ATOM 0 HG CYS A 55 2.955 0.935 7.363 1.00 0.00 H new ATOM 778 N PRO A 56 0.491 3.044 8.629 1.00 0.00 N ATOM 779 CA PRO A 56 -0.622 2.757 9.538 1.00 0.00 C ATOM 780 C PRO A 56 -0.255 1.721 10.596 1.00 0.00 C ATOM 781 O PRO A 56 -1.096 1.310 11.395 1.00 0.00 O ATOM 782 CB PRO A 56 -1.707 2.209 8.608 1.00 0.00 C ATOM 783 CG PRO A 56 -0.963 1.653 7.443 1.00 0.00 C ATOM 784 CD PRO A 56 0.250 2.526 7.272 1.00 0.00 C ATOM 0 HA PRO A 56 -0.928 3.640 10.099 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.300 1.440 9.102 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -2.397 2.994 8.299 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.676 0.617 7.622 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.581 1.662 6.545 1.00 0.00 H new ATOM 0 HD2 PRO A 56 1.104 1.959 6.901 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.068 3.332 6.561 1.00 0.00 H new ATOM 792 N VAL A 57 1.007 1.302 10.594 1.00 0.00 N ATOM 793 CA VAL A 57 1.486 0.315 11.555 1.00 0.00 C ATOM 794 C VAL A 57 2.531 0.918 12.487 1.00 0.00 C ATOM 795 O VAL A 57 2.349 0.949 13.704 1.00 0.00 O ATOM 796 CB VAL A 57 2.092 -0.910 10.845 1.00 0.00 C ATOM 797 CG1 VAL A 57 2.680 -1.878 11.860 1.00 0.00 C ATOM 798 CG2 VAL A 57 1.044 -1.599 9.984 1.00 0.00 C ATOM 0 H VAL A 57 1.716 1.631 9.938 1.00 0.00 H new ATOM 0 HA VAL A 57 0.623 -0.003 12.140 1.00 0.00 H new ATOM 0 HB VAL A 57 2.897 -0.570 10.194 1.00 0.00 H new ATOM 0 HG11 VAL A 57 3.104 -2.737 11.340 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.462 -1.377 12.430 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.896 -2.215 12.538 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.490 -2.462 9.490 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.216 -1.928 10.612 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.675 -0.901 9.232 1.00 0.00 H new ATOM 808 N CYS A 58 3.627 1.396 11.907 1.00 0.00 N ATOM 809 CA CYS A 58 4.703 1.998 12.685 1.00 0.00 C ATOM 810 C CYS A 58 4.745 3.510 12.477 1.00 0.00 C ATOM 811 O CYS A 58 5.445 4.226 13.192 1.00 0.00 O ATOM 812 CB CYS A 58 6.048 1.382 12.296 1.00 0.00 C ATOM 813 SG CYS A 58 6.630 1.853 10.635 1.00 0.00 S ATOM 0 H CYS A 58 3.793 1.378 10.901 1.00 0.00 H new ATOM 0 HA CYS A 58 4.511 1.799 13.739 1.00 0.00 H new ATOM 0 HB2 CYS A 58 6.797 1.679 13.030 1.00 0.00 H new ATOM 0 HB3 CYS A 58 5.966 0.296 12.346 1.00 0.00 H new ATOM 0 HG CYS A 58 5.671 1.682 9.774 1.00 0.00 H new ATOM 818 N ARG A 59 3.990 3.987 11.492 1.00 0.00 N ATOM 819 CA ARG A 59 3.941 5.412 11.189 1.00 0.00 C ATOM 820 C ARG A 59 5.345 5.973 10.988 1.00 0.00 C ATOM 821 O ARG A 59 5.714 6.983 11.589 1.00 0.00 O ATOM 822 CB ARG A 59 3.233 6.170 12.313 1.00 0.00 C ATOM 823 CG ARG A 59 1.856 5.619 12.646 1.00 0.00 C ATOM 824 CD ARG A 59 0.793 6.171 11.710 1.00 0.00 C ATOM 825 NE ARG A 59 0.239 7.433 12.193 1.00 0.00 N ATOM 826 CZ ARG A 59 -0.752 7.511 13.074 1.00 0.00 C ATOM 827 NH1 ARG A 59 -1.295 6.405 13.565 1.00 0.00 N ATOM 828 NH2 ARG A 59 -1.202 8.696 13.466 1.00 0.00 N ATOM 0 H ARG A 59 3.404 3.407 10.891 1.00 0.00 H new ATOM 0 HA ARG A 59 3.380 5.542 10.263 1.00 0.00 H new ATOM 0 HB2 ARG A 59 3.854 6.138 13.208 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.137 7.218 12.029 1.00 0.00 H new ATOM 0 HG2 ARG A 59 1.872 4.531 12.578 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.602 5.871 13.676 1.00 0.00 H new ATOM 0 HD2 ARG A 59 1.224 6.320 10.720 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -0.009 5.441 11.602 1.00 0.00 H new ATOM 0 HE ARG A 59 0.635 8.302 11.834 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.952 5.492 13.266 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -2.056 6.467 14.241 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -0.787 9.549 13.091 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -1.963 8.754 14.143 1.00 0.00 H new ATOM 842 N LYS A 60 6.125 5.313 10.140 1.00 0.00 N ATOM 843 CA LYS A 60 7.489 5.745 9.858 1.00 0.00 C ATOM 844 C LYS A 60 7.499 6.898 8.859 1.00 0.00 C ATOM 845 O LYS A 60 7.187 6.715 7.683 1.00 0.00 O ATOM 846 CB LYS A 60 8.314 4.577 9.313 1.00 0.00 C ATOM 847 CG LYS A 60 9.028 3.781 10.391 1.00 0.00 C ATOM 848 CD LYS A 60 10.418 4.330 10.662 1.00 0.00 C ATOM 849 CE LYS A 60 10.904 3.955 12.054 1.00 0.00 C ATOM 850 NZ LYS A 60 12.390 3.873 12.119 1.00 0.00 N ATOM 0 H LYS A 60 5.836 4.475 9.635 1.00 0.00 H new ATOM 0 HA LYS A 60 7.934 6.092 10.791 1.00 0.00 H new ATOM 0 HB2 LYS A 60 7.658 3.909 8.755 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.052 4.962 8.609 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.442 3.804 11.310 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.101 2.737 10.085 1.00 0.00 H new ATOM 0 HD2 LYS A 60 11.114 3.945 9.917 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.408 5.415 10.559 1.00 0.00 H new ATOM 0 HE2 LYS A 60 10.549 4.693 12.774 1.00 0.00 H new ATOM 0 HE3 LYS A 60 10.474 2.996 12.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 12.682 3.615 13.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 12.727 3.151 11.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 12.800 4.795 11.868 1.00 0.00 H new ATOM 864 N SER A 61 7.861 8.085 9.336 1.00 0.00 N ATOM 865 CA SER A 61 7.909 9.268 8.485 1.00 0.00 C ATOM 866 C SER A 61 8.333 8.900 7.066 1.00 0.00 C ATOM 867 O SER A 61 9.456 8.449 6.838 1.00 0.00 O ATOM 868 CB SER A 61 8.876 10.301 9.066 1.00 0.00 C ATOM 869 OG SER A 61 8.852 11.502 8.315 1.00 0.00 O ATOM 0 H SER A 61 8.125 8.253 10.307 1.00 0.00 H new ATOM 0 HA SER A 61 6.908 9.698 8.447 1.00 0.00 H new ATOM 0 HB2 SER A 61 8.609 10.511 10.102 1.00 0.00 H new ATOM 0 HB3 SER A 61 9.887 9.893 9.073 1.00 0.00 H new ATOM 0 HG SER A 61 9.477 12.146 8.708 1.00 0.00 H new ATOM 875 N LEU A 62 7.425 9.095 6.116 1.00 0.00 N ATOM 876 CA LEU A 62 7.703 8.784 4.718 1.00 0.00 C ATOM 877 C LEU A 62 8.183 10.023 3.969 1.00 0.00 C ATOM 878 O LEU A 62 7.820 10.244 2.813 1.00 0.00 O ATOM 879 CB LEU A 62 6.452 8.219 4.042 1.00 0.00 C ATOM 880 CG LEU A 62 5.727 7.104 4.797 1.00 0.00 C ATOM 881 CD1 LEU A 62 4.363 6.840 4.179 1.00 0.00 C ATOM 882 CD2 LEU A 62 6.566 5.834 4.806 1.00 0.00 C ATOM 0 H LEU A 62 6.491 9.467 6.288 1.00 0.00 H new ATOM 0 HA LEU A 62 8.494 8.035 4.689 1.00 0.00 H new ATOM 0 HB2 LEU A 62 5.750 9.037 3.880 1.00 0.00 H new ATOM 0 HB3 LEU A 62 6.734 7.841 3.059 1.00 0.00 H new ATOM 0 HG LEU A 62 5.579 7.426 5.828 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.862 6.044 4.729 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.761 7.747 4.225 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.487 6.539 3.139 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.035 5.051 5.347 1.00 0.00 H new ATOM 0 HD22 LEU A 62 6.745 5.509 3.781 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.519 6.031 5.296 1.00 0.00 H new