USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 310 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 30 CYS SG : rot -156:sc= 0.053 USER MOD Set 1.2: A 33 CYS SG : rot 180:sc= -0.514 USER MOD Set 1.3: A 47 HIS : no HE2:sc= -5.22! C(o=-6.6!,f=-6.4!) USER MOD Set 1.4: A 49 CYS SG : rot 60:sc= -0.929 USER MOD Set 2.1: A 15 CYS SG : rot 150:sc= -0.785 USER MOD Set 2.2: A 20 CYS SG : rot 123:sc= 0.602 USER MOD Set 2.3: A 38 CYS SG : rot -130:sc= -0.321 USER MOD Set 2.4: A 41 HIS : no HD1:sc= -2.7! C(o=-3.2!,f=-3.2!) USER MOD Set 3.1: A 13 ASN : amide:sc= -5.7! K(o=-8.4!,f=-3.6) USER MOD Set 3.2: A 36 ASN : amide:sc= -2.75 K(o=-8.4,f=-10!) USER MOD Single : A 12 THR OG1 : rot -31:sc= 0.175 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.445 X(o=-0.44,f=-0.46) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 161:sc= -0.0964 (180deg=-0.484) USER MOD Single : A 43 HIS : no HD1:sc= -7.53! C(o=-7.5!,f=-11!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 151 N THR A 12 -9.757 -3.039 -6.183 1.00 0.00 N ATOM 152 CA THR A 12 -8.798 -2.058 -5.692 1.00 0.00 C ATOM 153 C THR A 12 -7.377 -2.606 -5.738 1.00 0.00 C ATOM 154 O THR A 12 -7.167 -3.793 -5.986 1.00 0.00 O ATOM 155 CB THR A 12 -9.124 -1.628 -4.249 1.00 0.00 C ATOM 156 OG1 THR A 12 -9.275 -2.783 -3.416 1.00 0.00 O ATOM 157 CG2 THR A 12 -10.397 -0.796 -4.207 1.00 0.00 C ATOM 0 HA THR A 12 -8.870 -1.190 -6.348 1.00 0.00 H new ATOM 0 HB THR A 12 -8.299 -1.019 -3.879 1.00 0.00 H new ATOM 0 HG1 THR A 12 -9.620 -3.529 -3.950 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.607 -0.504 -3.178 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.268 0.097 -4.819 1.00 0.00 H new ATOM 0 HG23 THR A 12 -11.229 -1.384 -4.594 1.00 0.00 H new ATOM 165 N ASN A 13 -6.403 -1.735 -5.496 1.00 0.00 N ATOM 166 CA ASN A 13 -5.000 -2.133 -5.510 1.00 0.00 C ATOM 167 C ASN A 13 -4.344 -1.861 -4.159 1.00 0.00 C ATOM 168 O ASN A 13 -4.921 -1.195 -3.299 1.00 0.00 O ATOM 169 CB ASN A 13 -4.247 -1.388 -6.614 1.00 0.00 C ATOM 170 CG ASN A 13 -4.683 0.060 -6.735 1.00 0.00 C ATOM 171 OD1 ASN A 13 -3.929 0.976 -6.408 1.00 0.00 O ATOM 172 ND2 ASN A 13 -5.906 0.271 -7.208 1.00 0.00 N ATOM 0 H ASN A 13 -6.559 -0.749 -5.288 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.954 -3.204 -5.708 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.177 -1.427 -6.410 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.409 -1.894 -7.566 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.255 1.224 -7.313 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.496 -0.520 -7.467 1.00 0.00 H new ATOM 179 N LYS A 14 -3.134 -2.381 -3.980 1.00 0.00 N ATOM 180 CA LYS A 14 -2.397 -2.193 -2.736 1.00 0.00 C ATOM 181 C LYS A 14 -1.085 -1.457 -2.986 1.00 0.00 C ATOM 182 O LYS A 14 -0.668 -1.282 -4.132 1.00 0.00 O ATOM 183 CB LYS A 14 -2.117 -3.546 -2.077 1.00 0.00 C ATOM 184 CG LYS A 14 -1.315 -4.494 -2.950 1.00 0.00 C ATOM 185 CD LYS A 14 0.180 -4.288 -2.771 1.00 0.00 C ATOM 186 CE LYS A 14 0.960 -5.550 -3.103 1.00 0.00 C ATOM 187 NZ LYS A 14 1.297 -5.629 -4.552 1.00 0.00 N ATOM 0 H LYS A 14 -2.643 -2.936 -4.681 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.010 -1.589 -2.067 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.578 -3.381 -1.144 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.065 -4.018 -1.819 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.573 -5.524 -2.703 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.582 -4.340 -3.996 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.515 -3.473 -3.412 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.387 -3.991 -1.743 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.877 -5.575 -2.515 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.375 -6.424 -2.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.829 -6.503 -4.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.421 -5.631 -5.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.877 -4.808 -4.819 1.00 0.00 H new ATOM 201 N CYS A 15 -0.437 -1.028 -1.908 1.00 0.00 N ATOM 202 CA CYS A 15 0.828 -0.312 -2.010 1.00 0.00 C ATOM 203 C CYS A 15 2.007 -1.278 -1.944 1.00 0.00 C ATOM 204 O CYS A 15 2.022 -2.200 -1.130 1.00 0.00 O ATOM 205 CB CYS A 15 0.942 0.726 -0.892 1.00 0.00 C ATOM 206 SG CYS A 15 2.383 1.830 -1.046 1.00 0.00 S ATOM 0 H CYS A 15 -0.768 -1.164 -0.953 1.00 0.00 H new ATOM 0 HA CYS A 15 0.852 0.197 -2.973 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.035 1.330 -0.878 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.995 0.208 0.066 1.00 0.00 H new ATOM 0 HG CYS A 15 2.101 2.987 -0.525 1.00 0.00 H new ATOM 211 N GLU A 16 2.994 -1.059 -2.808 1.00 0.00 N ATOM 212 CA GLU A 16 4.177 -1.911 -2.848 1.00 0.00 C ATOM 213 C GLU A 16 5.079 -1.645 -1.647 1.00 0.00 C ATOM 214 O GLU A 16 5.961 -2.444 -1.331 1.00 0.00 O ATOM 215 CB GLU A 16 4.955 -1.681 -4.146 1.00 0.00 C ATOM 216 CG GLU A 16 4.272 -2.256 -5.375 1.00 0.00 C ATOM 217 CD GLU A 16 5.256 -2.637 -6.464 1.00 0.00 C ATOM 218 OE1 GLU A 16 6.378 -3.068 -6.126 1.00 0.00 O ATOM 219 OE2 GLU A 16 4.903 -2.504 -7.655 1.00 0.00 O ATOM 0 H GLU A 16 2.998 -0.300 -3.489 1.00 0.00 H new ATOM 0 HA GLU A 16 3.847 -2.949 -2.810 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.099 -0.610 -4.288 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.945 -2.126 -4.050 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.695 -3.135 -5.088 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.565 -1.526 -5.768 1.00 0.00 H new ATOM 226 N ARG A 17 4.852 -0.517 -0.982 1.00 0.00 N ATOM 227 CA ARG A 17 5.645 -0.144 0.183 1.00 0.00 C ATOM 228 C ARG A 17 5.527 -1.197 1.281 1.00 0.00 C ATOM 229 O ARG A 17 4.464 -1.368 1.879 1.00 0.00 O ATOM 230 CB ARG A 17 5.198 1.217 0.717 1.00 0.00 C ATOM 231 CG ARG A 17 5.967 1.673 1.946 1.00 0.00 C ATOM 232 CD ARG A 17 7.405 2.029 1.603 1.00 0.00 C ATOM 233 NE ARG A 17 8.221 2.225 2.798 1.00 0.00 N ATOM 234 CZ ARG A 17 9.543 2.100 2.814 1.00 0.00 C ATOM 235 NH1 ARG A 17 10.196 1.780 1.705 1.00 0.00 N ATOM 236 NH2 ARG A 17 10.216 2.294 3.941 1.00 0.00 N ATOM 0 H ARG A 17 4.125 0.154 -1.230 1.00 0.00 H new ATOM 0 HA ARG A 17 6.689 -0.080 -0.125 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.313 1.962 -0.070 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.136 1.171 0.960 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.472 2.539 2.386 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.956 0.883 2.697 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.839 1.236 0.994 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.420 2.938 1.001 1.00 0.00 H new ATOM 0 HE ARG A 17 7.750 2.471 3.668 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.683 1.629 0.836 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.211 1.685 1.721 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.718 2.539 4.797 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.231 2.198 3.952 1.00 0.00 H new ATOM 250 N ALA A 18 6.624 -1.900 1.541 1.00 0.00 N ATOM 251 CA ALA A 18 6.643 -2.935 2.567 1.00 0.00 C ATOM 252 C ALA A 18 5.989 -2.444 3.854 1.00 0.00 C ATOM 253 O ALA A 18 5.188 -3.151 4.464 1.00 0.00 O ATOM 254 CB ALA A 18 8.072 -3.384 2.837 1.00 0.00 C ATOM 0 H ALA A 18 7.512 -1.772 1.055 1.00 0.00 H new ATOM 0 HA ALA A 18 6.069 -3.786 2.200 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.071 -4.157 3.605 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.507 -3.783 1.921 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.662 -2.534 3.179 1.00 0.00 H new ATOM 260 N GLY A 19 6.336 -1.227 4.263 1.00 0.00 N ATOM 261 CA GLY A 19 5.774 -0.663 5.476 1.00 0.00 C ATOM 262 C GLY A 19 4.474 0.075 5.223 1.00 0.00 C ATOM 263 O GLY A 19 4.211 1.112 5.834 1.00 0.00 O ATOM 0 H GLY A 19 6.997 -0.622 3.775 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.601 -1.461 6.198 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.495 0.021 5.924 1.00 0.00 H new ATOM 267 N CYS A 20 3.658 -0.459 4.320 1.00 0.00 N ATOM 268 CA CYS A 20 2.380 0.157 3.986 1.00 0.00 C ATOM 269 C CYS A 20 1.309 -0.906 3.755 1.00 0.00 C ATOM 270 O CYS A 20 1.598 -1.996 3.262 1.00 0.00 O ATOM 271 CB CYS A 20 2.522 1.033 2.739 1.00 0.00 C ATOM 272 SG CYS A 20 1.183 2.250 2.530 1.00 0.00 S ATOM 0 H CYS A 20 3.860 -1.317 3.807 1.00 0.00 H new ATOM 0 HA CYS A 20 2.074 0.780 4.826 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.475 1.561 2.785 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.556 0.391 1.859 1.00 0.00 H new ATOM 0 HG CYS A 20 1.690 3.445 2.460 1.00 0.00 H new ATOM 277 N ARG A 21 0.072 -0.579 4.115 1.00 0.00 N ATOM 278 CA ARG A 21 -1.042 -1.505 3.948 1.00 0.00 C ATOM 279 C ARG A 21 -2.248 -0.800 3.334 1.00 0.00 C ATOM 280 O ARG A 21 -3.392 -1.185 3.574 1.00 0.00 O ATOM 281 CB ARG A 21 -1.428 -2.119 5.295 1.00 0.00 C ATOM 282 CG ARG A 21 -1.996 -1.113 6.283 1.00 0.00 C ATOM 283 CD ARG A 21 -2.574 -1.802 7.510 1.00 0.00 C ATOM 284 NE ARG A 21 -1.553 -2.065 8.521 1.00 0.00 N ATOM 285 CZ ARG A 21 -1.680 -2.984 9.471 1.00 0.00 C ATOM 286 NH1 ARG A 21 -2.778 -3.725 9.539 1.00 0.00 N ATOM 287 NH2 ARG A 21 -0.708 -3.164 10.356 1.00 0.00 N ATOM 0 H ARG A 21 -0.184 0.320 4.524 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.724 -2.299 3.272 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.163 -2.906 5.128 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.549 -2.591 5.735 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.212 -0.420 6.589 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.772 -0.522 5.797 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.358 -1.179 7.940 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.040 -2.741 7.213 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.696 -1.513 8.496 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.527 -3.590 8.860 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.873 -4.430 10.270 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.138 -2.596 10.307 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.807 -3.870 11.085 1.00 0.00 H new ATOM 301 N GLN A 22 -1.982 0.235 2.543 1.00 0.00 N ATOM 302 CA GLN A 22 -3.046 0.994 1.896 1.00 0.00 C ATOM 303 C GLN A 22 -3.716 0.169 0.803 1.00 0.00 C ATOM 304 O GLN A 22 -3.157 -0.820 0.327 1.00 0.00 O ATOM 305 CB GLN A 22 -2.489 2.290 1.305 1.00 0.00 C ATOM 306 CG GLN A 22 -2.483 3.453 2.284 1.00 0.00 C ATOM 307 CD GLN A 22 -3.833 3.670 2.940 1.00 0.00 C ATOM 308 OE1 GLN A 22 -4.002 3.423 4.134 1.00 0.00 O ATOM 309 NE2 GLN A 22 -4.803 4.134 2.160 1.00 0.00 N ATOM 0 H GLN A 22 -1.040 0.567 2.335 1.00 0.00 H new ATOM 0 HA GLN A 22 -3.794 1.239 2.650 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.471 2.113 0.958 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.080 2.565 0.431 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.734 3.271 3.055 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.187 4.362 1.761 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -4.618 4.325 1.175 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.733 4.299 2.546 1.00 0.00 H new ATOM 318 N ARG A 23 -4.917 0.581 0.409 1.00 0.00 N ATOM 319 CA ARG A 23 -5.664 -0.121 -0.627 1.00 0.00 C ATOM 320 C ARG A 23 -6.262 0.863 -1.628 1.00 0.00 C ATOM 321 O ARG A 23 -7.438 0.770 -1.977 1.00 0.00 O ATOM 322 CB ARG A 23 -6.775 -0.966 -0.001 1.00 0.00 C ATOM 323 CG ARG A 23 -6.285 -2.284 0.577 1.00 0.00 C ATOM 324 CD ARG A 23 -5.805 -2.119 2.011 1.00 0.00 C ATOM 325 NE ARG A 23 -5.417 -3.394 2.608 1.00 0.00 N ATOM 326 CZ ARG A 23 -4.217 -3.941 2.457 1.00 0.00 C ATOM 327 NH1 ARG A 23 -3.292 -3.328 1.731 1.00 0.00 N ATOM 328 NH2 ARG A 23 -3.939 -5.104 3.032 1.00 0.00 N ATOM 0 H ARG A 23 -5.393 1.398 0.792 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.973 -0.776 -1.157 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.257 -0.390 0.788 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.534 -1.170 -0.756 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.089 -3.019 0.544 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.473 -2.673 -0.037 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.956 -1.435 2.033 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.596 -1.665 2.608 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.106 -3.892 3.172 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.502 -2.434 1.287 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.371 -3.750 1.617 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.648 -5.579 3.591 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.016 -5.523 2.915 1.00 0.00 H new ATOM 342 N GLU A 24 -5.443 1.806 -2.084 1.00 0.00 N ATOM 343 CA GLU A 24 -5.892 2.808 -3.044 1.00 0.00 C ATOM 344 C GLU A 24 -6.822 2.188 -4.083 1.00 0.00 C ATOM 345 O GLU A 24 -6.439 1.268 -4.804 1.00 0.00 O ATOM 346 CB GLU A 24 -4.692 3.455 -3.739 1.00 0.00 C ATOM 347 CG GLU A 24 -4.168 4.690 -3.025 1.00 0.00 C ATOM 348 CD GLU A 24 -5.206 5.790 -2.925 1.00 0.00 C ATOM 349 OE1 GLU A 24 -5.602 6.331 -3.979 1.00 0.00 O ATOM 350 OE2 GLU A 24 -5.623 6.111 -1.792 1.00 0.00 O ATOM 0 H GLU A 24 -4.466 1.897 -1.804 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.444 3.574 -2.499 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.889 2.722 -3.816 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.975 3.726 -4.756 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.839 4.414 -2.023 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.294 5.068 -3.555 1.00 0.00 H new ATOM 357 N MET A 25 -8.047 2.699 -4.151 1.00 0.00 N ATOM 358 CA MET A 25 -9.032 2.197 -5.102 1.00 0.00 C ATOM 359 C MET A 25 -8.525 2.333 -6.534 1.00 0.00 C ATOM 360 O MET A 25 -8.859 1.526 -7.400 1.00 0.00 O ATOM 361 CB MET A 25 -10.355 2.948 -4.943 1.00 0.00 C ATOM 362 CG MET A 25 -10.226 4.452 -5.128 1.00 0.00 C ATOM 363 SD MET A 25 -11.806 5.246 -5.481 1.00 0.00 S ATOM 364 CE MET A 25 -12.579 5.197 -3.866 1.00 0.00 C ATOM 0 H MET A 25 -8.381 3.460 -3.559 1.00 0.00 H new ATOM 0 HA MET A 25 -9.195 1.140 -4.893 1.00 0.00 H new ATOM 0 HB2 MET A 25 -11.072 2.561 -5.667 1.00 0.00 H new ATOM 0 HB3 MET A 25 -10.762 2.746 -3.952 1.00 0.00 H new ATOM 0 HG2 MET A 25 -9.797 4.890 -4.227 1.00 0.00 H new ATOM 0 HG3 MET A 25 -9.531 4.656 -5.943 1.00 0.00 H new ATOM 0 HE1 MET A 25 -13.567 5.653 -3.922 1.00 0.00 H new ATOM 0 HE2 MET A 25 -12.675 4.161 -3.540 1.00 0.00 H new ATOM 0 HE3 MET A 25 -11.965 5.747 -3.152 1.00 0.00 H new ATOM 374 N MET A 26 -7.717 3.361 -6.775 1.00 0.00 N ATOM 375 CA MET A 26 -7.164 3.602 -8.103 1.00 0.00 C ATOM 376 C MET A 26 -5.695 3.196 -8.161 1.00 0.00 C ATOM 377 O MET A 26 -4.986 3.242 -7.155 1.00 0.00 O ATOM 378 CB MET A 26 -7.313 5.077 -8.481 1.00 0.00 C ATOM 379 CG MET A 26 -6.377 5.998 -7.716 1.00 0.00 C ATOM 380 SD MET A 26 -7.013 7.680 -7.583 1.00 0.00 S ATOM 381 CE MET A 26 -6.529 8.351 -9.172 1.00 0.00 C ATOM 0 H MET A 26 -7.431 4.039 -6.069 1.00 0.00 H new ATOM 0 HA MET A 26 -7.720 2.994 -8.817 1.00 0.00 H new ATOM 0 HB2 MET A 26 -7.128 5.190 -9.549 1.00 0.00 H new ATOM 0 HB3 MET A 26 -8.342 5.388 -8.301 1.00 0.00 H new ATOM 0 HG2 MET A 26 -6.214 5.595 -6.716 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.407 6.019 -8.213 1.00 0.00 H new ATOM 0 HE1 MET A 26 -6.853 9.389 -9.242 1.00 0.00 H new ATOM 0 HE2 MET A 26 -5.445 8.302 -9.273 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.994 7.771 -9.969 1.00 0.00 H new ATOM 391 N LYS A 27 -5.242 2.797 -9.345 1.00 0.00 N ATOM 392 CA LYS A 27 -3.857 2.384 -9.536 1.00 0.00 C ATOM 393 C LYS A 27 -2.940 3.596 -9.666 1.00 0.00 C ATOM 394 O LYS A 27 -3.142 4.450 -10.531 1.00 0.00 O ATOM 395 CB LYS A 27 -3.733 1.501 -10.780 1.00 0.00 C ATOM 396 CG LYS A 27 -2.563 0.534 -10.725 1.00 0.00 C ATOM 397 CD LYS A 27 -2.478 -0.310 -11.986 1.00 0.00 C ATOM 398 CE LYS A 27 -1.942 0.495 -13.160 1.00 0.00 C ATOM 399 NZ LYS A 27 -2.390 -0.063 -14.466 1.00 0.00 N ATOM 0 H LYS A 27 -5.815 2.751 -10.188 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.551 1.812 -8.660 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.656 0.935 -10.907 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.626 2.138 -11.658 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.635 1.091 -10.596 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.668 -0.117 -9.857 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.832 -1.169 -11.807 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.466 -0.700 -12.231 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.275 1.529 -13.073 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.853 0.507 -13.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.004 0.513 -15.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.051 -1.042 -14.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.429 -0.051 -14.511 1.00 0.00 H new ATOM 413 N LEU A 28 -1.932 3.665 -8.804 1.00 0.00 N ATOM 414 CA LEU A 28 -0.983 4.773 -8.824 1.00 0.00 C ATOM 415 C LEU A 28 0.447 4.262 -8.971 1.00 0.00 C ATOM 416 O LEU A 28 1.135 4.013 -7.980 1.00 0.00 O ATOM 417 CB LEU A 28 -1.111 5.603 -7.545 1.00 0.00 C ATOM 418 CG LEU A 28 -2.423 6.368 -7.370 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.762 6.516 -5.895 1.00 0.00 C ATOM 420 CD2 LEU A 28 -2.338 7.732 -8.039 1.00 0.00 C ATOM 0 H LEU A 28 -1.750 2.967 -8.083 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.215 5.402 -9.683 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.984 4.938 -6.690 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.290 6.319 -7.517 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.220 5.799 -7.849 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.699 7.063 -5.790 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.866 5.529 -5.445 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.965 7.062 -5.391 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.281 8.263 -7.904 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.530 8.308 -7.589 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.143 7.604 -9.104 1.00 0.00 H new ATOM 432 N THR A 29 0.890 4.109 -10.215 1.00 0.00 N ATOM 433 CA THR A 29 2.238 3.629 -10.493 1.00 0.00 C ATOM 434 C THR A 29 3.241 4.777 -10.491 1.00 0.00 C ATOM 435 O THR A 29 2.905 5.910 -10.837 1.00 0.00 O ATOM 436 CB THR A 29 2.307 2.904 -11.850 1.00 0.00 C ATOM 437 OG1 THR A 29 1.218 1.982 -11.969 1.00 0.00 O ATOM 438 CG2 THR A 29 3.626 2.161 -11.999 1.00 0.00 C ATOM 0 H THR A 29 0.335 4.311 -11.046 1.00 0.00 H new ATOM 0 HA THR A 29 2.493 2.926 -9.700 1.00 0.00 H new ATOM 0 HB THR A 29 2.237 3.651 -12.641 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.268 1.526 -12.835 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.652 1.656 -12.965 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.452 2.870 -11.937 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.720 1.424 -11.202 1.00 0.00 H new ATOM 446 N CYS A 30 4.475 4.477 -10.101 1.00 0.00 N ATOM 447 CA CYS A 30 5.529 5.484 -10.054 1.00 0.00 C ATOM 448 C CYS A 30 6.014 5.829 -11.459 1.00 0.00 C ATOM 449 O CYS A 30 5.653 5.166 -12.431 1.00 0.00 O ATOM 450 CB CYS A 30 6.701 4.986 -9.206 1.00 0.00 C ATOM 451 SG CYS A 30 7.785 6.312 -8.585 1.00 0.00 S ATOM 0 H CYS A 30 4.770 3.544 -9.813 1.00 0.00 H new ATOM 0 HA CYS A 30 5.117 6.385 -9.599 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.309 4.424 -8.358 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.297 4.293 -9.800 1.00 0.00 H new ATOM 0 HG CYS A 30 8.965 5.827 -8.336 1.00 0.00 H new ATOM 456 N GLU A 31 6.833 6.871 -11.557 1.00 0.00 N ATOM 457 CA GLU A 31 7.367 7.305 -12.843 1.00 0.00 C ATOM 458 C GLU A 31 8.855 6.984 -12.950 1.00 0.00 C ATOM 459 O GLU A 31 9.413 6.935 -14.047 1.00 0.00 O ATOM 460 CB GLU A 31 7.142 8.806 -13.033 1.00 0.00 C ATOM 461 CG GLU A 31 8.042 9.671 -12.167 1.00 0.00 C ATOM 462 CD GLU A 31 7.495 11.072 -11.975 1.00 0.00 C ATOM 463 OE1 GLU A 31 6.311 11.202 -11.598 1.00 0.00 O ATOM 464 OE2 GLU A 31 8.251 12.040 -12.202 1.00 0.00 O ATOM 0 H GLU A 31 7.141 7.430 -10.762 1.00 0.00 H new ATOM 0 HA GLU A 31 6.839 6.764 -13.628 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.307 9.060 -14.080 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.101 9.040 -12.808 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.167 9.197 -11.193 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.031 9.730 -12.622 1.00 0.00 H new ATOM 471 N ARG A 32 9.492 6.769 -11.804 1.00 0.00 N ATOM 472 CA ARG A 32 10.916 6.455 -11.768 1.00 0.00 C ATOM 473 C ARG A 32 11.139 4.946 -11.726 1.00 0.00 C ATOM 474 O ARG A 32 11.824 4.385 -12.581 1.00 0.00 O ATOM 475 CB ARG A 32 11.574 7.113 -10.554 1.00 0.00 C ATOM 476 CG ARG A 32 11.862 8.593 -10.746 1.00 0.00 C ATOM 477 CD ARG A 32 12.822 9.115 -9.688 1.00 0.00 C ATOM 478 NE ARG A 32 14.196 8.686 -9.936 1.00 0.00 N ATOM 479 CZ ARG A 32 15.262 9.328 -9.471 1.00 0.00 C ATOM 480 NH1 ARG A 32 15.113 10.421 -8.737 1.00 0.00 N ATOM 481 NH2 ARG A 32 16.480 8.875 -9.740 1.00 0.00 N ATOM 0 H ARG A 32 9.045 6.806 -10.888 1.00 0.00 H new ATOM 0 HA ARG A 32 11.372 6.847 -12.677 1.00 0.00 H new ATOM 0 HB2 ARG A 32 10.926 6.987 -9.687 1.00 0.00 H new ATOM 0 HB3 ARG A 32 12.507 6.596 -10.332 1.00 0.00 H new ATOM 0 HG2 ARG A 32 12.286 8.757 -11.737 1.00 0.00 H new ATOM 0 HG3 ARG A 32 10.929 9.155 -10.702 1.00 0.00 H new ATOM 0 HD2 ARG A 32 12.781 10.204 -9.667 1.00 0.00 H new ATOM 0 HD3 ARG A 32 12.505 8.765 -8.706 1.00 0.00 H new ATOM 0 HE ARG A 32 14.345 7.847 -10.497 1.00 0.00 H new ATOM 0 HH11 ARG A 32 14.178 10.771 -8.528 1.00 0.00 H new ATOM 0 HH12 ARG A 32 15.933 10.912 -8.381 1.00 0.00 H new ATOM 0 HH21 ARG A 32 16.598 8.033 -10.304 1.00 0.00 H new ATOM 0 HH22 ARG A 32 17.298 9.368 -9.383 1.00 0.00 H new ATOM 495 N CYS A 33 10.557 4.295 -10.724 1.00 0.00 N ATOM 496 CA CYS A 33 10.692 2.852 -10.569 1.00 0.00 C ATOM 497 C CYS A 33 9.558 2.119 -11.280 1.00 0.00 C ATOM 498 O CYS A 33 9.671 0.934 -11.593 1.00 0.00 O ATOM 499 CB CYS A 33 10.706 2.477 -9.085 1.00 0.00 C ATOM 500 SG CYS A 33 9.211 2.986 -8.176 1.00 0.00 S ATOM 0 H CYS A 33 9.987 4.745 -10.007 1.00 0.00 H new ATOM 0 HA CYS A 33 11.636 2.550 -11.023 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.823 1.397 -8.995 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.577 2.932 -8.614 1.00 0.00 H new ATOM 0 HG CYS A 33 9.315 2.624 -6.932 1.00 0.00 H new ATOM 505 N SER A 34 8.466 2.833 -11.531 1.00 0.00 N ATOM 506 CA SER A 34 7.309 2.251 -12.202 1.00 0.00 C ATOM 507 C SER A 34 6.663 1.175 -11.335 1.00 0.00 C ATOM 508 O SER A 34 6.352 0.083 -11.811 1.00 0.00 O ATOM 509 CB SER A 34 7.721 1.656 -13.550 1.00 0.00 C ATOM 510 OG SER A 34 8.334 2.634 -14.373 1.00 0.00 O ATOM 0 H SER A 34 8.358 3.816 -11.280 1.00 0.00 H new ATOM 0 HA SER A 34 6.580 3.044 -12.370 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.410 0.827 -13.390 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.845 1.249 -14.055 1.00 0.00 H new ATOM 0 HG SER A 34 8.590 2.229 -15.228 1.00 0.00 H new ATOM 516 N ARG A 35 6.466 1.491 -10.059 1.00 0.00 N ATOM 517 CA ARG A 35 5.859 0.552 -9.124 1.00 0.00 C ATOM 518 C ARG A 35 4.553 1.110 -8.565 1.00 0.00 C ATOM 519 O ARG A 35 4.320 2.317 -8.593 1.00 0.00 O ATOM 520 CB ARG A 35 6.825 0.242 -7.979 1.00 0.00 C ATOM 521 CG ARG A 35 7.989 -0.646 -8.389 1.00 0.00 C ATOM 522 CD ARG A 35 9.020 -0.760 -7.277 1.00 0.00 C ATOM 523 NE ARG A 35 9.876 -1.932 -7.443 1.00 0.00 N ATOM 524 CZ ARG A 35 10.948 -2.170 -6.695 1.00 0.00 C ATOM 525 NH1 ARG A 35 11.293 -1.323 -5.735 1.00 0.00 N ATOM 526 NH2 ARG A 35 11.677 -3.259 -6.906 1.00 0.00 N ATOM 0 H ARG A 35 6.718 2.390 -9.649 1.00 0.00 H new ATOM 0 HA ARG A 35 5.640 -0.369 -9.664 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.216 1.178 -7.581 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.275 -0.243 -7.172 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.618 -1.638 -8.646 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.461 -0.240 -9.284 1.00 0.00 H new ATOM 0 HD2 ARG A 35 9.636 0.139 -7.260 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.511 -0.816 -6.315 1.00 0.00 H new ATOM 0 HE ARG A 35 9.638 -2.604 -8.173 1.00 0.00 H new ATOM 0 HH11 ARG A 35 10.735 -0.486 -5.569 1.00 0.00 H new ATOM 0 HH12 ARG A 35 12.117 -1.509 -5.163 1.00 0.00 H new ATOM 0 HH21 ARG A 35 11.414 -3.914 -7.643 1.00 0.00 H new ATOM 0 HH22 ARG A 35 12.500 -3.441 -6.331 1.00 0.00 H new ATOM 540 N ASN A 36 3.705 0.220 -8.057 1.00 0.00 N ATOM 541 CA ASN A 36 2.422 0.623 -7.492 1.00 0.00 C ATOM 542 C ASN A 36 2.596 1.156 -6.073 1.00 0.00 C ATOM 543 O ASN A 36 3.370 0.612 -5.285 1.00 0.00 O ATOM 544 CB ASN A 36 1.449 -0.557 -7.490 1.00 0.00 C ATOM 545 CG ASN A 36 0.049 -0.152 -7.071 1.00 0.00 C ATOM 546 OD1 ASN A 36 -0.128 0.699 -6.199 1.00 0.00 O ATOM 547 ND2 ASN A 36 -0.954 -0.760 -7.693 1.00 0.00 N ATOM 0 H ASN A 36 3.883 -0.784 -8.025 1.00 0.00 H new ATOM 0 HA ASN A 36 2.014 1.420 -8.113 1.00 0.00 H new ATOM 0 HB2 ASN A 36 1.414 -0.997 -8.487 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.819 -1.328 -6.814 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.918 -0.528 -7.454 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.761 -1.459 -8.410 1.00 0.00 H new ATOM 554 N PHE A 37 1.871 2.223 -5.755 1.00 0.00 N ATOM 555 CA PHE A 37 1.945 2.830 -4.431 1.00 0.00 C ATOM 556 C PHE A 37 0.673 3.613 -4.120 1.00 0.00 C ATOM 557 O PHE A 37 -0.155 3.850 -5.000 1.00 0.00 O ATOM 558 CB PHE A 37 3.161 3.754 -4.337 1.00 0.00 C ATOM 559 CG PHE A 37 4.459 3.070 -4.660 1.00 0.00 C ATOM 560 CD1 PHE A 37 4.971 2.094 -3.821 1.00 0.00 C ATOM 561 CD2 PHE A 37 5.167 3.403 -5.804 1.00 0.00 C ATOM 562 CE1 PHE A 37 6.165 1.464 -4.115 1.00 0.00 C ATOM 563 CE2 PHE A 37 6.362 2.777 -6.104 1.00 0.00 C ATOM 564 CZ PHE A 37 6.861 1.805 -5.259 1.00 0.00 C ATOM 0 H PHE A 37 1.226 2.685 -6.396 1.00 0.00 H new ATOM 0 HA PHE A 37 2.047 2.030 -3.698 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.023 4.594 -5.018 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.217 4.166 -3.329 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.430 1.822 -2.926 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.780 4.161 -6.469 1.00 0.00 H new ATOM 0 HE1 PHE A 37 6.554 0.706 -3.451 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.905 3.047 -6.998 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.793 1.312 -5.492 1.00 0.00 H new ATOM 574 N CYS A 38 0.524 4.013 -2.862 1.00 0.00 N ATOM 575 CA CYS A 38 -0.647 4.768 -2.432 1.00 0.00 C ATOM 576 C CYS A 38 -0.403 6.269 -2.560 1.00 0.00 C ATOM 577 O CYS A 38 0.657 6.699 -3.018 1.00 0.00 O ATOM 578 CB CYS A 38 -1.001 4.420 -0.985 1.00 0.00 C ATOM 579 SG CYS A 38 0.240 4.958 0.235 1.00 0.00 S ATOM 0 H CYS A 38 1.200 3.827 -2.122 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.481 4.496 -3.079 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.960 4.876 -0.737 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.131 3.341 -0.904 1.00 0.00 H new ATOM 0 HG CYS A 38 0.535 3.965 1.020 1.00 0.00 H new ATOM 584 N ILE A 39 -1.390 7.060 -2.154 1.00 0.00 N ATOM 585 CA ILE A 39 -1.282 8.512 -2.222 1.00 0.00 C ATOM 586 C ILE A 39 -0.189 9.026 -1.292 1.00 0.00 C ATOM 587 O ILE A 39 0.409 10.074 -1.538 1.00 0.00 O ATOM 588 CB ILE A 39 -2.614 9.193 -1.856 1.00 0.00 C ATOM 589 CG1 ILE A 39 -3.577 9.151 -3.045 1.00 0.00 C ATOM 590 CG2 ILE A 39 -2.371 10.629 -1.416 1.00 0.00 C ATOM 591 CD1 ILE A 39 -4.987 9.575 -2.696 1.00 0.00 C ATOM 0 H ILE A 39 -2.274 6.720 -1.774 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.026 8.762 -3.252 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.067 8.650 -1.026 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.196 9.800 -3.834 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.600 8.139 -3.448 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.322 11.097 -1.161 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.717 10.637 -0.544 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.900 11.183 -2.228 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.614 9.521 -3.586 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.387 8.912 -1.929 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.977 10.598 -2.321 1.00 0.00 H new ATOM 603 N LYS A 40 0.070 8.281 -0.223 1.00 0.00 N ATOM 604 CA LYS A 40 1.094 8.659 0.744 1.00 0.00 C ATOM 605 C LYS A 40 2.488 8.355 0.206 1.00 0.00 C ATOM 606 O LYS A 40 3.432 9.112 0.435 1.00 0.00 O ATOM 607 CB LYS A 40 0.873 7.920 2.066 1.00 0.00 C ATOM 608 CG LYS A 40 -0.036 8.661 3.032 1.00 0.00 C ATOM 609 CD LYS A 40 -1.493 8.280 2.830 1.00 0.00 C ATOM 610 CE LYS A 40 -1.783 6.884 3.360 1.00 0.00 C ATOM 611 NZ LYS A 40 -1.565 6.793 4.830 1.00 0.00 N ATOM 0 H LYS A 40 -0.416 7.411 -0.004 1.00 0.00 H new ATOM 0 HA LYS A 40 1.017 9.732 0.918 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.445 6.939 1.857 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.838 7.752 2.544 1.00 0.00 H new ATOM 0 HG2 LYS A 40 0.261 8.437 4.057 1.00 0.00 H new ATOM 0 HG3 LYS A 40 0.083 9.736 2.893 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.133 9.003 3.337 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.738 8.326 1.769 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.813 6.614 3.128 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.143 6.162 2.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.063 5.960 5.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.547 6.704 5.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.932 7.651 5.289 1.00 0.00 H new ATOM 625 N HIS A 41 2.611 7.242 -0.511 1.00 0.00 N ATOM 626 CA HIS A 41 3.891 6.839 -1.083 1.00 0.00 C ATOM 627 C HIS A 41 3.843 6.885 -2.607 1.00 0.00 C ATOM 628 O HIS A 41 4.646 6.241 -3.283 1.00 0.00 O ATOM 629 CB HIS A 41 4.263 5.432 -0.615 1.00 0.00 C ATOM 630 CG HIS A 41 4.384 5.308 0.873 1.00 0.00 C ATOM 631 ND1 HIS A 41 3.897 4.230 1.580 1.00 0.00 N ATOM 632 CD2 HIS A 41 4.945 6.134 1.787 1.00 0.00 C ATOM 633 CE1 HIS A 41 4.150 4.399 2.866 1.00 0.00 C ATOM 634 NE2 HIS A 41 4.786 5.546 3.018 1.00 0.00 N ATOM 0 H HIS A 41 1.841 6.604 -0.709 1.00 0.00 H new ATOM 0 HA HIS A 41 4.651 7.540 -0.739 1.00 0.00 H new ATOM 0 HB2 HIS A 41 3.509 4.729 -0.970 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.209 5.144 -1.073 1.00 0.00 H new ATOM 0 HD2 HIS A 41 5.428 7.079 1.586 1.00 0.00 H new ATOM 0 HE1 HIS A 41 3.882 3.715 3.658 1.00 0.00 H new ATOM 0 HE2 HIS A 41 5.107 5.933 3.906 1.00 0.00 H new ATOM 642 N ARG A 42 2.897 7.650 -3.142 1.00 0.00 N ATOM 643 CA ARG A 42 2.743 7.778 -4.586 1.00 0.00 C ATOM 644 C ARG A 42 3.940 8.500 -5.198 1.00 0.00 C ATOM 645 O ARG A 42 4.344 8.210 -6.324 1.00 0.00 O ATOM 646 CB ARG A 42 1.454 8.532 -4.918 1.00 0.00 C ATOM 647 CG ARG A 42 1.531 9.328 -6.211 1.00 0.00 C ATOM 648 CD ARG A 42 1.587 8.415 -7.425 1.00 0.00 C ATOM 649 NE ARG A 42 2.223 9.063 -8.569 1.00 0.00 N ATOM 650 CZ ARG A 42 1.654 10.036 -9.272 1.00 0.00 C ATOM 651 NH1 ARG A 42 0.444 10.471 -8.950 1.00 0.00 N ATOM 652 NH2 ARG A 42 2.297 10.576 -10.300 1.00 0.00 N ATOM 0 H ARG A 42 2.226 8.191 -2.597 1.00 0.00 H new ATOM 0 HA ARG A 42 2.689 6.776 -5.011 1.00 0.00 H new ATOM 0 HB2 ARG A 42 0.633 7.818 -4.989 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.217 9.209 -4.097 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.664 9.984 -6.288 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.414 9.967 -6.194 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.136 7.508 -7.171 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.576 8.111 -7.697 1.00 0.00 H new ATOM 0 HE ARG A 42 3.155 8.751 -8.843 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.053 10.058 -8.160 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.010 11.218 -9.492 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.228 10.244 -10.550 1.00 0.00 H new ATOM 0 HH22 ARG A 42 1.860 11.323 -10.840 1.00 0.00 H new ATOM 666 N HIS A 43 4.503 9.443 -4.448 1.00 0.00 N ATOM 667 CA HIS A 43 5.653 10.207 -4.917 1.00 0.00 C ATOM 668 C HIS A 43 6.957 9.562 -4.458 1.00 0.00 C ATOM 669 O HIS A 43 7.061 9.037 -3.349 1.00 0.00 O ATOM 670 CB HIS A 43 5.577 11.647 -4.410 1.00 0.00 C ATOM 671 CG HIS A 43 6.159 12.649 -5.359 1.00 0.00 C ATOM 672 ND1 HIS A 43 7.137 13.550 -4.996 1.00 0.00 N ATOM 673 CD2 HIS A 43 5.897 12.886 -6.666 1.00 0.00 C ATOM 674 CE1 HIS A 43 7.450 14.300 -6.038 1.00 0.00 C ATOM 675 NE2 HIS A 43 6.712 13.917 -7.064 1.00 0.00 N ATOM 0 H HIS A 43 4.181 9.696 -3.514 1.00 0.00 H new ATOM 0 HA HIS A 43 5.634 10.212 -6.007 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.534 11.902 -4.220 1.00 0.00 H new ATOM 0 HB3 HIS A 43 6.101 11.716 -3.456 1.00 0.00 H new ATOM 0 HD2 HIS A 43 5.180 12.362 -7.281 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.185 15.092 -6.049 1.00 0.00 H new ATOM 0 HE2 HIS A 43 6.742 14.321 -8.000 1.00 0.00 H new ATOM 683 N PRO A 44 7.976 9.600 -5.329 1.00 0.00 N ATOM 684 CA PRO A 44 9.292 9.024 -5.035 1.00 0.00 C ATOM 685 C PRO A 44 10.045 9.813 -3.969 1.00 0.00 C ATOM 686 O PRO A 44 11.133 9.421 -3.546 1.00 0.00 O ATOM 687 CB PRO A 44 10.023 9.105 -6.377 1.00 0.00 C ATOM 688 CG PRO A 44 9.363 10.228 -7.100 1.00 0.00 C ATOM 689 CD PRO A 44 7.923 10.210 -6.668 1.00 0.00 C ATOM 0 HA PRO A 44 9.214 8.012 -4.637 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.087 9.295 -6.237 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.936 8.171 -6.932 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.832 11.180 -6.853 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.448 10.101 -8.179 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.501 11.214 -6.636 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.306 9.627 -7.351 1.00 0.00 H new ATOM 697 N LEU A 45 9.459 10.925 -3.538 1.00 0.00 N ATOM 698 CA LEU A 45 10.075 11.769 -2.520 1.00 0.00 C ATOM 699 C LEU A 45 9.772 11.243 -1.121 1.00 0.00 C ATOM 700 O LEU A 45 10.600 11.346 -0.215 1.00 0.00 O ATOM 701 CB LEU A 45 9.578 13.209 -2.655 1.00 0.00 C ATOM 702 CG LEU A 45 9.949 13.929 -3.952 1.00 0.00 C ATOM 703 CD1 LEU A 45 11.223 14.739 -3.767 1.00 0.00 C ATOM 704 CD2 LEU A 45 10.111 12.930 -5.089 1.00 0.00 C ATOM 0 H LEU A 45 8.558 11.263 -3.878 1.00 0.00 H new ATOM 0 HA LEU A 45 11.154 11.748 -2.670 1.00 0.00 H new ATOM 0 HB2 LEU A 45 8.492 13.207 -2.562 1.00 0.00 H new ATOM 0 HB3 LEU A 45 9.969 13.787 -1.818 1.00 0.00 H new ATOM 0 HG LEU A 45 9.141 14.614 -4.209 1.00 0.00 H new ATOM 0 HD11 LEU A 45 11.472 15.244 -4.700 1.00 0.00 H new ATOM 0 HD12 LEU A 45 11.072 15.480 -2.982 1.00 0.00 H new ATOM 0 HD13 LEU A 45 12.039 14.074 -3.486 1.00 0.00 H new ATOM 0 HD21 LEU A 45 10.375 13.460 -6.004 1.00 0.00 H new ATOM 0 HD22 LEU A 45 10.900 12.220 -4.840 1.00 0.00 H new ATOM 0 HD23 LEU A 45 9.174 12.393 -5.238 1.00 0.00 H new ATOM 716 N ASP A 46 8.582 10.677 -0.951 1.00 0.00 N ATOM 717 CA ASP A 46 8.171 10.132 0.337 1.00 0.00 C ATOM 718 C ASP A 46 8.567 8.664 0.457 1.00 0.00 C ATOM 719 O ASP A 46 8.638 8.117 1.558 1.00 0.00 O ATOM 720 CB ASP A 46 6.660 10.282 0.520 1.00 0.00 C ATOM 721 CG ASP A 46 6.273 11.652 1.042 1.00 0.00 C ATOM 722 OD1 ASP A 46 6.732 12.659 0.464 1.00 0.00 O ATOM 723 OD2 ASP A 46 5.512 11.716 2.029 1.00 0.00 O ATOM 0 H ASP A 46 7.885 10.584 -1.690 1.00 0.00 H new ATOM 0 HA ASP A 46 8.681 10.693 1.120 1.00 0.00 H new ATOM 0 HB2 ASP A 46 6.162 10.106 -0.434 1.00 0.00 H new ATOM 0 HB3 ASP A 46 6.303 9.519 1.212 1.00 0.00 H new ATOM 728 N HIS A 47 8.823 8.030 -0.683 1.00 0.00 N ATOM 729 CA HIS A 47 9.212 6.624 -0.706 1.00 0.00 C ATOM 730 C HIS A 47 10.533 6.438 -1.445 1.00 0.00 C ATOM 731 O HIS A 47 10.628 6.703 -2.644 1.00 0.00 O ATOM 732 CB HIS A 47 8.120 5.783 -1.368 1.00 0.00 C ATOM 733 CG HIS A 47 8.278 5.657 -2.852 1.00 0.00 C ATOM 734 ND1 HIS A 47 7.523 6.378 -3.753 1.00 0.00 N ATOM 735 CD2 HIS A 47 9.112 4.890 -3.592 1.00 0.00 C ATOM 736 CE1 HIS A 47 7.885 6.058 -4.983 1.00 0.00 C ATOM 737 NE2 HIS A 47 8.848 5.157 -4.913 1.00 0.00 N ATOM 0 H HIS A 47 8.768 8.467 -1.603 1.00 0.00 H new ATOM 0 HA HIS A 47 9.343 6.291 0.324 1.00 0.00 H new ATOM 0 HB2 HIS A 47 8.121 4.787 -0.925 1.00 0.00 H new ATOM 0 HB3 HIS A 47 7.149 6.227 -1.151 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.798 7.053 -3.508 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.849 4.197 -3.214 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.465 6.464 -5.891 1.00 0.00 H new ATOM 745 N ASP A 48 11.550 5.981 -0.723 1.00 0.00 N ATOM 746 CA ASP A 48 12.866 5.759 -1.310 1.00 0.00 C ATOM 747 C ASP A 48 12.749 5.045 -2.653 1.00 0.00 C ATOM 748 O ASP A 48 12.584 3.826 -2.709 1.00 0.00 O ATOM 749 CB ASP A 48 13.741 4.940 -0.359 1.00 0.00 C ATOM 750 CG ASP A 48 15.106 4.638 -0.944 1.00 0.00 C ATOM 751 OD1 ASP A 48 15.733 5.564 -1.499 1.00 0.00 O ATOM 752 OD2 ASP A 48 15.549 3.474 -0.847 1.00 0.00 O ATOM 0 H ASP A 48 11.488 5.757 0.270 1.00 0.00 H new ATOM 0 HA ASP A 48 13.331 6.731 -1.474 1.00 0.00 H new ATOM 0 HB2 ASP A 48 13.863 5.484 0.578 1.00 0.00 H new ATOM 0 HB3 ASP A 48 13.236 4.004 -0.121 1.00 0.00 H new ATOM 757 N CYS A 49 12.833 5.813 -3.735 1.00 0.00 N ATOM 758 CA CYS A 49 12.735 5.255 -5.078 1.00 0.00 C ATOM 759 C CYS A 49 14.110 4.850 -5.601 1.00 0.00 C ATOM 760 O CYS A 49 14.990 5.691 -5.782 1.00 0.00 O ATOM 761 CB CYS A 49 12.095 6.270 -6.028 1.00 0.00 C ATOM 762 SG CYS A 49 11.557 5.563 -7.618 1.00 0.00 S ATOM 0 H CYS A 49 12.969 6.824 -3.707 1.00 0.00 H new ATOM 0 HA CYS A 49 12.108 4.365 -5.030 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.235 6.722 -5.534 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.809 7.071 -6.221 1.00 0.00 H new ATOM 0 HG CYS A 49 10.679 4.629 -7.403 1.00 0.00 H new ATOM 767 N SER A 50 14.287 3.554 -5.841 1.00 0.00 N ATOM 768 CA SER A 50 15.555 3.035 -6.339 1.00 0.00 C ATOM 769 C SER A 50 15.679 3.255 -7.844 1.00 0.00 C ATOM 770 O SER A 50 16.745 3.607 -8.346 1.00 0.00 O ATOM 771 CB SER A 50 15.683 1.545 -6.018 1.00 0.00 C ATOM 772 OG SER A 50 17.023 1.106 -6.158 1.00 0.00 O ATOM 0 H SER A 50 13.568 2.845 -5.698 1.00 0.00 H new ATOM 0 HA SER A 50 16.360 3.576 -5.842 1.00 0.00 H new ATOM 0 HB2 SER A 50 15.340 1.358 -5.000 1.00 0.00 H new ATOM 0 HB3 SER A 50 15.037 0.970 -6.682 1.00 0.00 H new ATOM 0 HG SER A 50 17.078 0.151 -5.946 1.00 0.00 H new ATOM 778 N GLY A 51 14.577 3.045 -8.559 1.00 0.00 N ATOM 779 CA GLY A 51 14.582 3.225 -9.999 1.00 0.00 C ATOM 780 C GLY A 51 14.728 1.914 -10.746 1.00 0.00 C ATOM 781 O GLY A 51 15.532 1.063 -10.367 1.00 0.00 O ATOM 0 H GLY A 51 13.682 2.754 -8.167 1.00 0.00 H new ATOM 0 HA2 GLY A 51 13.656 3.713 -10.304 1.00 0.00 H new ATOM 0 HA3 GLY A 51 15.399 3.891 -10.276 1.00 0.00 H new