USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 291 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 28 CYS SG : rot -134:sc= -1.56 USER MOD Set 1.2: A 45 HIS :FLIP no HD1:sc= -3.15 F(o=-11!,f=-9.5) USER MOD Set 1.3: A 48 HIS : no HD1:sc= -4.8! C(o=-9.5!,f=-11!) USER MOD Set 2.1: A 17 CYS SG : rot 158:sc= -1.32 USER MOD Set 2.2: A 20 HIS :FLIP no HE2:sc= -1.61 F(o=-4.6!,f=-1.7) USER MOD Set 2.3: A 36 CYS SG : rot -17:sc= 0.0259 USER MOD Set 2.4: A 39 CYS SG : rot 6:sc= 1.21 USER MOD Single : A 16 HIS :FLIP no HE2:sc= -1.18 F(o=-2.3!,f=-1.2) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -1.88 X(o=-1.9,f=-2.2) USER MOD Single : A 33 LYS NZ :NH3+ -153:sc= -0.0208 (180deg=-1.03) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -3.51! C(o=-3.5!,f=-3.7!) USER MOD Single : A 49 HIS : no HD1:sc= -0.181 X(o=-0.18,f=-0.04) USER MOD Single : A 50 THR OG1 : rot -175:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 168 N ASP A 15 5.410 0.005 3.262 1.00 0.00 N ATOM 169 CA ASP A 15 3.979 -0.179 3.477 1.00 0.00 C ATOM 170 C ASP A 15 3.513 -1.518 2.914 1.00 0.00 C ATOM 171 O ASP A 15 2.511 -1.588 2.202 1.00 0.00 O ATOM 172 CB ASP A 15 3.194 0.963 2.829 1.00 0.00 C ATOM 173 CG ASP A 15 1.903 1.266 3.563 1.00 0.00 C ATOM 174 OD1 ASP A 15 1.827 0.979 4.776 1.00 0.00 O ATOM 175 OD2 ASP A 15 0.967 1.792 2.925 1.00 0.00 O ATOM 0 HA ASP A 15 3.793 -0.173 4.551 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.814 1.859 2.805 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.968 0.704 1.794 1.00 0.00 H new ATOM 180 N HIS A 16 4.247 -2.578 3.237 1.00 0.00 N ATOM 181 CA HIS A 16 3.909 -3.915 2.762 1.00 0.00 C ATOM 182 C HIS A 16 2.721 -4.481 3.535 1.00 0.00 C ATOM 183 O HIS A 16 2.715 -4.489 4.766 1.00 0.00 O ATOM 184 CB HIS A 16 5.113 -4.847 2.900 1.00 0.00 C ATOM 185 CG HIS A 16 6.065 -4.769 1.746 1.00 0.00 C ATOM 186 ND1 HIS A 16 6.677 -5.746 1.036 1.00 0.00 N flip ATOM 187 CD2 HIS A 16 6.490 -3.577 1.200 1.00 0.00 C flip ATOM 188 CE1 HIS A 16 7.452 -5.132 0.083 1.00 0.00 C flip ATOM 189 NE2 HIS A 16 7.321 -3.823 0.203 1.00 0.00 N flip ATOM 0 H HIS A 16 5.079 -2.537 3.825 1.00 0.00 H new ATOM 0 HA HIS A 16 3.634 -3.842 1.710 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.647 -4.604 3.818 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.759 -5.873 3.000 1.00 0.00 H new ATOM 0 HD1 HIS A 16 6.580 -6.751 1.182 1.00 0.00 H new ATOM 0 HD2 HIS A 16 6.190 -2.595 1.535 1.00 0.00 H new ATOM 0 HE1 HIS A 16 8.068 -5.637 -0.646 1.00 0.00 H new ATOM 198 N CYS A 17 1.717 -4.954 2.804 1.00 0.00 N ATOM 199 CA CYS A 17 0.524 -5.521 3.419 1.00 0.00 C ATOM 200 C CYS A 17 0.878 -6.730 4.280 1.00 0.00 C ATOM 201 O CYS A 17 1.506 -7.678 3.809 1.00 0.00 O ATOM 202 CB CYS A 17 -0.487 -5.925 2.344 1.00 0.00 C ATOM 203 SG CYS A 17 -2.138 -6.340 2.993 1.00 0.00 S ATOM 0 H CYS A 17 1.707 -4.956 1.784 1.00 0.00 H new ATOM 0 HA CYS A 17 0.079 -4.759 4.059 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.585 -5.109 1.628 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.097 -6.784 1.798 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.021 -6.212 2.047 1.00 0.00 H new ATOM 208 N ALA A 18 0.469 -6.690 5.544 1.00 0.00 N ATOM 209 CA ALA A 18 0.740 -7.783 6.469 1.00 0.00 C ATOM 210 C ALA A 18 -0.179 -8.970 6.202 1.00 0.00 C ATOM 211 O ALA A 18 -0.086 -10.001 6.868 1.00 0.00 O ATOM 212 CB ALA A 18 0.586 -7.307 7.907 1.00 0.00 C ATOM 0 H ALA A 18 -0.051 -5.912 5.950 1.00 0.00 H new ATOM 0 HA ALA A 18 1.768 -8.111 6.314 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.791 -8.133 8.588 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.288 -6.496 8.099 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.432 -6.951 8.065 1.00 0.00 H new ATOM 218 N ARG A 19 -1.066 -8.817 5.224 1.00 0.00 N ATOM 219 CA ARG A 19 -2.003 -9.877 4.870 1.00 0.00 C ATOM 220 C ARG A 19 -1.518 -10.644 3.644 1.00 0.00 C ATOM 221 O ARG A 19 -1.620 -11.870 3.585 1.00 0.00 O ATOM 222 CB ARG A 19 -3.391 -9.291 4.603 1.00 0.00 C ATOM 223 CG ARG A 19 -4.385 -10.305 4.061 1.00 0.00 C ATOM 224 CD ARG A 19 -5.817 -9.810 4.201 1.00 0.00 C ATOM 225 NE ARG A 19 -6.774 -10.912 4.250 1.00 0.00 N ATOM 226 CZ ARG A 19 -6.884 -11.744 5.280 1.00 0.00 C ATOM 227 NH1 ARG A 19 -6.101 -11.600 6.340 1.00 0.00 N ATOM 228 NH2 ARG A 19 -7.780 -12.722 5.250 1.00 0.00 N ATOM 0 H ARG A 19 -1.156 -7.970 4.663 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.064 -10.570 5.709 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.783 -8.870 5.529 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.299 -8.469 3.893 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.168 -10.504 3.011 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.271 -11.249 4.594 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.907 -9.211 5.107 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.059 -9.157 3.362 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.391 -11.050 3.450 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.412 -10.849 6.366 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.188 -12.240 7.129 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.384 -12.835 4.436 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.864 -13.361 6.041 1.00 0.00 H new ATOM 242 N HIS A 20 -0.992 -9.914 2.665 1.00 0.00 N ATOM 243 CA HIS A 20 -0.491 -10.526 1.439 1.00 0.00 C ATOM 244 C HIS A 20 1.004 -10.269 1.275 1.00 0.00 C ATOM 245 O HIS A 20 1.742 -11.126 0.792 1.00 0.00 O ATOM 246 CB HIS A 20 -1.250 -9.985 0.227 1.00 0.00 C ATOM 247 CG HIS A 20 -2.738 -10.086 0.359 1.00 0.00 C ATOM 248 ND1 HIS A 20 -3.601 -11.042 -0.060 1.00 0.00 N flip ATOM 249 CD2 HIS A 20 -3.506 -9.126 0.982 1.00 0.00 C flip ATOM 250 CE1 HIS A 20 -4.861 -10.646 0.316 1.00 0.00 C flip ATOM 251 NE2 HIS A 20 -4.776 -9.487 0.943 1.00 0.00 N flip ATOM 0 H HIS A 20 -0.902 -8.899 2.697 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.651 -11.602 1.507 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.977 -8.941 0.074 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.934 -10.531 -0.662 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -3.360 -11.897 -0.561 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -3.128 -8.220 1.432 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.773 -11.193 0.129 1.00 0.00 H new ATOM 259 N GLY A 21 1.443 -9.081 1.680 1.00 0.00 N ATOM 260 CA GLY A 21 2.848 -8.732 1.568 1.00 0.00 C ATOM 261 C GLY A 21 3.129 -7.835 0.379 1.00 0.00 C ATOM 262 O GLY A 21 4.281 -7.500 0.106 1.00 0.00 O ATOM 0 H GLY A 21 0.852 -8.354 2.083 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.169 -8.231 2.481 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.440 -9.643 1.480 1.00 0.00 H new ATOM 266 N GLU A 22 2.074 -7.446 -0.330 1.00 0.00 N ATOM 267 CA GLU A 22 2.215 -6.585 -1.498 1.00 0.00 C ATOM 268 C GLU A 22 2.402 -5.129 -1.080 1.00 0.00 C ATOM 269 O GLU A 22 1.844 -4.682 -0.078 1.00 0.00 O ATOM 270 CB GLU A 22 0.989 -6.713 -2.405 1.00 0.00 C ATOM 271 CG GLU A 22 1.128 -7.792 -3.466 1.00 0.00 C ATOM 272 CD GLU A 22 1.815 -9.039 -2.943 1.00 0.00 C ATOM 273 OE1 GLU A 22 3.063 -9.068 -2.930 1.00 0.00 O ATOM 274 OE2 GLU A 22 1.103 -9.986 -2.547 1.00 0.00 O ATOM 0 H GLU A 22 1.113 -7.713 -0.116 1.00 0.00 H new ATOM 0 HA GLU A 22 3.100 -6.904 -2.049 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.114 -6.929 -1.791 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.807 -5.756 -2.894 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.140 -8.057 -3.842 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.694 -7.396 -4.309 1.00 0.00 H new ATOM 281 N LYS A 23 3.191 -4.394 -1.857 1.00 0.00 N ATOM 282 CA LYS A 23 3.452 -2.988 -1.570 1.00 0.00 C ATOM 283 C LYS A 23 2.161 -2.177 -1.604 1.00 0.00 C ATOM 284 O LYS A 23 1.459 -2.151 -2.616 1.00 0.00 O ATOM 285 CB LYS A 23 4.452 -2.418 -2.578 1.00 0.00 C ATOM 286 CG LYS A 23 5.778 -3.159 -2.606 1.00 0.00 C ATOM 287 CD LYS A 23 6.557 -2.862 -3.876 1.00 0.00 C ATOM 288 CE LYS A 23 7.331 -1.558 -3.763 1.00 0.00 C ATOM 289 NZ LYS A 23 8.580 -1.582 -4.573 1.00 0.00 N ATOM 0 H LYS A 23 3.661 -4.749 -2.690 1.00 0.00 H new ATOM 0 HA LYS A 23 3.876 -2.920 -0.568 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.008 -2.447 -3.573 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.636 -1.370 -2.341 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.373 -2.874 -1.738 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.598 -4.231 -2.531 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.248 -3.680 -4.080 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.870 -2.807 -4.721 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.701 -0.732 -4.092 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.579 -1.373 -2.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.079 -0.675 -4.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.193 -2.354 -4.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.342 -1.733 -5.574 1.00 0.00 H new ATOM 303 N LEU A 24 1.855 -1.514 -0.494 1.00 0.00 N ATOM 304 CA LEU A 24 0.648 -0.700 -0.398 1.00 0.00 C ATOM 305 C LEU A 24 0.846 0.649 -1.083 1.00 0.00 C ATOM 306 O LEU A 24 1.477 1.551 -0.531 1.00 0.00 O ATOM 307 CB LEU A 24 0.267 -0.489 1.069 1.00 0.00 C ATOM 308 CG LEU A 24 -0.094 -1.749 1.856 1.00 0.00 C ATOM 309 CD1 LEU A 24 -0.013 -1.486 3.351 1.00 0.00 C ATOM 310 CD2 LEU A 24 -1.484 -2.236 1.473 1.00 0.00 C ATOM 0 H LEU A 24 2.425 -1.524 0.351 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.159 -1.229 -0.904 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.099 0.004 1.572 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.580 0.195 1.109 1.00 0.00 H new ATOM 0 HG LEU A 24 0.625 -2.529 1.606 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.273 -2.394 3.895 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.001 -1.184 3.613 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.709 -0.691 3.619 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.725 -3.134 2.043 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.216 -1.459 1.694 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.509 -2.465 0.408 1.00 0.00 H new ATOM 322 N LEU A 25 0.300 0.781 -2.287 1.00 0.00 N ATOM 323 CA LEU A 25 0.414 2.020 -3.047 1.00 0.00 C ATOM 324 C LEU A 25 -0.959 2.641 -3.285 1.00 0.00 C ATOM 325 O LEU A 25 -1.075 3.695 -3.912 1.00 0.00 O ATOM 326 CB LEU A 25 1.108 1.760 -4.385 1.00 0.00 C ATOM 327 CG LEU A 25 2.486 1.101 -4.310 1.00 0.00 C ATOM 328 CD1 LEU A 25 2.979 0.735 -5.701 1.00 0.00 C ATOM 329 CD2 LEU A 25 3.479 2.021 -3.614 1.00 0.00 C ATOM 0 H LEU A 25 -0.226 0.045 -2.758 1.00 0.00 H new ATOM 0 HA LEU A 25 1.013 2.720 -2.465 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.458 1.129 -4.992 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.210 2.710 -4.909 1.00 0.00 H new ATOM 0 HG LEU A 25 2.399 0.185 -3.726 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.961 0.267 -5.628 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.279 0.039 -6.164 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.051 1.636 -6.310 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.454 1.536 -3.569 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.563 2.954 -4.171 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.132 2.232 -2.602 1.00 0.00 H new ATOM 341 N LEU A 26 -1.996 1.982 -2.779 1.00 0.00 N ATOM 342 CA LEU A 26 -3.362 2.470 -2.935 1.00 0.00 C ATOM 343 C LEU A 26 -3.938 2.912 -1.594 1.00 0.00 C ATOM 344 O LEU A 26 -3.423 2.551 -0.535 1.00 0.00 O ATOM 345 CB LEU A 26 -4.246 1.384 -3.550 1.00 0.00 C ATOM 346 CG LEU A 26 -3.810 0.859 -4.918 1.00 0.00 C ATOM 347 CD1 LEU A 26 -4.544 -0.430 -5.254 1.00 0.00 C ATOM 348 CD2 LEU A 26 -4.051 1.908 -5.993 1.00 0.00 C ATOM 0 H LEU A 26 -1.917 1.109 -2.258 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.340 3.332 -3.602 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.289 0.543 -2.857 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.259 1.776 -3.639 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.742 0.645 -4.880 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.221 -0.789 -6.231 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.320 -1.183 -4.499 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.618 -0.243 -5.273 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.735 1.517 -6.960 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.112 2.154 -6.030 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.479 2.806 -5.760 1.00 0.00 H new ATOM 360 N PHE A 27 -5.011 3.694 -1.645 1.00 0.00 N ATOM 361 CA PHE A 27 -5.659 4.184 -0.434 1.00 0.00 C ATOM 362 C PHE A 27 -7.177 4.068 -0.544 1.00 0.00 C ATOM 363 O PHE A 27 -7.819 4.829 -1.269 1.00 0.00 O ATOM 364 CB PHE A 27 -5.266 5.639 -0.173 1.00 0.00 C ATOM 365 CG PHE A 27 -5.660 6.132 1.190 1.00 0.00 C ATOM 366 CD1 PHE A 27 -6.945 6.589 1.431 1.00 0.00 C ATOM 367 CD2 PHE A 27 -4.745 6.137 2.231 1.00 0.00 C ATOM 368 CE1 PHE A 27 -7.312 7.043 2.684 1.00 0.00 C ATOM 369 CE2 PHE A 27 -5.106 6.589 3.486 1.00 0.00 C ATOM 370 CZ PHE A 27 -6.390 7.044 3.713 1.00 0.00 C ATOM 0 H PHE A 27 -5.450 4.002 -2.512 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.324 3.569 0.401 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.187 5.742 -0.290 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.730 6.273 -0.928 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.669 6.591 0.630 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.739 5.784 2.059 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.318 7.396 2.858 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.384 6.586 4.289 1.00 0.00 H new ATOM 0 HZ PHE A 27 -6.673 7.400 4.693 1.00 0.00 H new ATOM 380 N CYS A 28 -7.745 3.109 0.180 1.00 0.00 N ATOM 381 CA CYS A 28 -9.186 2.891 0.165 1.00 0.00 C ATOM 382 C CYS A 28 -9.913 4.004 0.914 1.00 0.00 C ATOM 383 O CYS A 28 -9.600 4.296 2.068 1.00 0.00 O ATOM 384 CB CYS A 28 -9.524 1.536 0.790 1.00 0.00 C ATOM 385 SG CYS A 28 -11.058 0.786 0.155 1.00 0.00 S ATOM 0 H CYS A 28 -7.228 2.470 0.785 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.518 2.899 -0.873 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.696 0.849 0.613 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.612 1.658 1.870 1.00 0.00 H new ATOM 0 HG CYS A 28 -11.764 0.335 1.149 1.00 0.00 H new ATOM 390 N GLN A 29 -10.884 4.621 0.248 1.00 0.00 N ATOM 391 CA GLN A 29 -11.655 5.703 0.851 1.00 0.00 C ATOM 392 C GLN A 29 -12.723 5.152 1.789 1.00 0.00 C ATOM 393 O GLN A 29 -12.735 5.461 2.980 1.00 0.00 O ATOM 394 CB GLN A 29 -12.306 6.560 -0.236 1.00 0.00 C ATOM 395 CG GLN A 29 -11.306 7.328 -1.085 1.00 0.00 C ATOM 396 CD GLN A 29 -11.858 8.648 -1.587 1.00 0.00 C ATOM 397 OE1 GLN A 29 -12.824 8.679 -2.351 1.00 0.00 O ATOM 398 NE2 GLN A 29 -11.248 9.747 -1.159 1.00 0.00 N ATOM 0 H GLN A 29 -11.155 4.391 -0.708 1.00 0.00 H new ATOM 0 HA GLN A 29 -10.972 6.323 1.432 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.903 5.918 -0.884 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -12.991 7.267 0.232 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.406 7.514 -0.500 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.011 6.715 -1.936 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.451 9.675 -0.526 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.576 10.664 -1.463 1.00 0.00 H new ATOM 407 N GLU A 30 -13.619 4.335 1.243 1.00 0.00 N ATOM 408 CA GLU A 30 -14.693 3.743 2.033 1.00 0.00 C ATOM 409 C GLU A 30 -14.188 3.324 3.410 1.00 0.00 C ATOM 410 O GLU A 30 -14.881 3.489 4.414 1.00 0.00 O ATOM 411 CB GLU A 30 -15.284 2.534 1.304 1.00 0.00 C ATOM 412 CG GLU A 30 -16.127 2.904 0.095 1.00 0.00 C ATOM 413 CD GLU A 30 -17.478 3.474 0.479 1.00 0.00 C ATOM 414 OE1 GLU A 30 -17.532 4.283 1.430 1.00 0.00 O ATOM 415 OE2 GLU A 30 -18.482 3.113 -0.170 1.00 0.00 O ATOM 0 H GLU A 30 -13.623 4.068 0.258 1.00 0.00 H new ATOM 0 HA GLU A 30 -15.471 4.495 2.164 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -14.472 1.881 0.984 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -15.896 1.963 2.002 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -15.588 3.633 -0.510 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -16.273 2.020 -0.526 1.00 0.00 H new ATOM 422 N ASP A 31 -12.976 2.779 3.449 1.00 0.00 N ATOM 423 CA ASP A 31 -12.377 2.336 4.703 1.00 0.00 C ATOM 424 C ASP A 31 -11.316 3.324 5.177 1.00 0.00 C ATOM 425 O ASP A 31 -11.002 3.391 6.364 1.00 0.00 O ATOM 426 CB ASP A 31 -11.760 0.947 4.535 1.00 0.00 C ATOM 427 CG ASP A 31 -12.797 -0.114 4.226 1.00 0.00 C ATOM 428 OD1 ASP A 31 -13.434 -0.614 5.176 1.00 0.00 O ATOM 429 OD2 ASP A 31 -12.972 -0.445 3.034 1.00 0.00 O ATOM 0 H ASP A 31 -12.390 2.634 2.627 1.00 0.00 H new ATOM 0 HA ASP A 31 -13.164 2.287 5.456 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -11.023 0.975 3.733 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -11.228 0.676 5.447 1.00 0.00 H new ATOM 434 N GLY A 32 -10.766 4.090 4.239 1.00 0.00 N ATOM 435 CA GLY A 32 -9.745 5.063 4.580 1.00 0.00 C ATOM 436 C GLY A 32 -8.440 4.413 4.996 1.00 0.00 C ATOM 437 O GLY A 32 -7.698 4.959 5.813 1.00 0.00 O ATOM 0 H GLY A 32 -11.010 4.054 3.249 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.567 5.713 3.723 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.107 5.696 5.391 1.00 0.00 H new ATOM 441 N LYS A 33 -8.159 3.242 4.435 1.00 0.00 N ATOM 442 CA LYS A 33 -6.935 2.515 4.752 1.00 0.00 C ATOM 443 C LYS A 33 -6.213 2.084 3.479 1.00 0.00 C ATOM 444 O LYS A 33 -6.836 1.893 2.434 1.00 0.00 O ATOM 445 CB LYS A 33 -7.254 1.289 5.610 1.00 0.00 C ATOM 446 CG LYS A 33 -8.412 0.460 5.081 1.00 0.00 C ATOM 447 CD LYS A 33 -7.928 -0.658 4.173 1.00 0.00 C ATOM 448 CE LYS A 33 -7.543 -1.896 4.969 1.00 0.00 C ATOM 449 NZ LYS A 33 -6.102 -1.886 5.347 1.00 0.00 N ATOM 0 H LYS A 33 -8.763 2.776 3.758 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.280 3.182 5.312 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.366 0.659 5.673 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.486 1.616 6.624 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.969 0.036 5.917 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -9.100 1.103 4.533 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.711 -0.913 3.459 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.070 -0.314 3.596 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.154 -1.954 5.870 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.758 -2.788 4.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.766 -2.864 5.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.551 -1.415 4.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.982 -1.373 6.243 1.00 0.00 H new ATOM 463 N VAL A 34 -4.896 1.931 3.574 1.00 0.00 N ATOM 464 CA VAL A 34 -4.090 1.520 2.431 1.00 0.00 C ATOM 465 C VAL A 34 -4.222 0.023 2.175 1.00 0.00 C ATOM 466 O VAL A 34 -4.134 -0.785 3.101 1.00 0.00 O ATOM 467 CB VAL A 34 -2.604 1.866 2.639 1.00 0.00 C ATOM 468 CG1 VAL A 34 -2.340 3.323 2.293 1.00 0.00 C ATOM 469 CG2 VAL A 34 -2.183 1.565 4.070 1.00 0.00 C ATOM 0 H VAL A 34 -4.365 2.086 4.431 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.465 2.067 1.566 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.008 1.246 1.970 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.285 3.548 2.446 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.601 3.502 1.250 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.945 3.965 2.934 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.130 1.815 4.200 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.785 2.158 4.759 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.332 0.506 4.278 1.00 0.00 H new ATOM 479 N ILE A 35 -4.432 -0.340 0.915 1.00 0.00 N ATOM 480 CA ILE A 35 -4.574 -1.741 0.538 1.00 0.00 C ATOM 481 C ILE A 35 -3.744 -2.064 -0.700 1.00 0.00 C ATOM 482 O ILE A 35 -3.419 -1.179 -1.492 1.00 0.00 O ATOM 483 CB ILE A 35 -6.046 -2.104 0.263 1.00 0.00 C ATOM 484 CG1 ILE A 35 -6.526 -1.437 -1.027 1.00 0.00 C ATOM 485 CG2 ILE A 35 -6.921 -1.690 1.437 1.00 0.00 C ATOM 486 CD1 ILE A 35 -7.791 -2.047 -1.588 1.00 0.00 C ATOM 0 H ILE A 35 -4.508 0.316 0.138 1.00 0.00 H new ATOM 0 HA ILE A 35 -4.213 -2.332 1.380 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.122 -3.184 0.141 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.697 -0.377 -0.837 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.737 -1.503 -1.776 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.958 -1.953 1.228 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.590 -2.207 2.338 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.843 -0.613 1.587 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.073 -1.524 -2.502 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.620 -3.100 -1.810 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.594 -1.957 -0.856 1.00 0.00 H new ATOM 498 N CYS A 36 -3.404 -3.338 -0.861 1.00 0.00 N ATOM 499 CA CYS A 36 -2.612 -3.781 -2.003 1.00 0.00 C ATOM 500 C CYS A 36 -3.511 -4.321 -3.111 1.00 0.00 C ATOM 501 O CYS A 36 -4.733 -4.360 -2.970 1.00 0.00 O ATOM 502 CB CYS A 36 -1.613 -4.856 -1.571 1.00 0.00 C ATOM 503 SG CYS A 36 -2.372 -6.276 -0.719 1.00 0.00 S ATOM 0 H CYS A 36 -3.665 -4.083 -0.215 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.065 -2.921 -2.390 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.080 -5.216 -2.451 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.872 -4.404 -0.912 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.568 -5.956 -0.324 1.00 0.00 H new ATOM 508 N TRP A 37 -2.896 -4.735 -4.213 1.00 0.00 N ATOM 509 CA TRP A 37 -3.640 -5.273 -5.346 1.00 0.00 C ATOM 510 C TRP A 37 -4.568 -6.400 -4.904 1.00 0.00 C ATOM 511 O TRP A 37 -5.788 -6.303 -5.041 1.00 0.00 O ATOM 512 CB TRP A 37 -2.677 -5.782 -6.420 1.00 0.00 C ATOM 513 CG TRP A 37 -1.358 -5.071 -6.419 1.00 0.00 C ATOM 514 CD1 TRP A 37 -0.119 -5.642 -6.348 1.00 0.00 C ATOM 515 CD2 TRP A 37 -1.146 -3.657 -6.491 1.00 0.00 C ATOM 516 NE1 TRP A 37 0.850 -4.668 -6.371 1.00 0.00 N ATOM 517 CE2 TRP A 37 0.246 -3.442 -6.460 1.00 0.00 C ATOM 518 CE3 TRP A 37 -1.996 -2.551 -6.581 1.00 0.00 C ATOM 519 CZ2 TRP A 37 0.803 -2.167 -6.513 1.00 0.00 C ATOM 520 CZ3 TRP A 37 -1.442 -1.287 -6.634 1.00 0.00 C ATOM 521 CH2 TRP A 37 -0.053 -1.103 -6.601 1.00 0.00 C ATOM 0 H TRP A 37 -1.885 -4.709 -4.346 1.00 0.00 H new ATOM 0 HA TRP A 37 -4.247 -4.470 -5.763 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -2.507 -6.848 -6.270 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -3.143 -5.668 -7.399 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.071 -6.703 -6.283 1.00 0.00 H new ATOM 0 HE1 TRP A 37 1.856 -4.832 -6.329 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -3.068 -2.683 -6.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.873 -2.023 -6.486 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -2.090 -0.426 -6.702 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.350 -0.102 -6.646 1.00 0.00 H new ATOM 532 N LEU A 38 -3.983 -7.467 -4.372 1.00 0.00 N ATOM 533 CA LEU A 38 -4.758 -8.613 -3.908 1.00 0.00 C ATOM 534 C LEU A 38 -5.952 -8.160 -3.075 1.00 0.00 C ATOM 535 O LEU A 38 -7.062 -8.670 -3.233 1.00 0.00 O ATOM 536 CB LEU A 38 -3.874 -9.552 -3.085 1.00 0.00 C ATOM 537 CG LEU A 38 -2.573 -10.004 -3.751 1.00 0.00 C ATOM 538 CD1 LEU A 38 -2.039 -11.260 -3.080 1.00 0.00 C ATOM 539 CD2 LEU A 38 -2.790 -10.243 -5.238 1.00 0.00 C ATOM 0 H LEU A 38 -2.975 -7.563 -4.251 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.130 -9.148 -4.782 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.625 -9.055 -2.147 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.456 -10.438 -2.832 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.833 -9.212 -3.635 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -1.113 -11.567 -3.567 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -1.845 -11.056 -2.027 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -2.776 -12.059 -3.165 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.854 -10.564 -5.695 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -3.545 -11.017 -5.376 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.126 -9.320 -5.710 1.00 0.00 H new ATOM 551 N CYS A 39 -5.719 -7.199 -2.187 1.00 0.00 N ATOM 552 CA CYS A 39 -6.775 -6.676 -1.330 1.00 0.00 C ATOM 553 C CYS A 39 -7.907 -6.081 -2.162 1.00 0.00 C ATOM 554 O CYS A 39 -9.069 -6.453 -2.003 1.00 0.00 O ATOM 555 CB CYS A 39 -6.212 -5.615 -0.382 1.00 0.00 C ATOM 556 SG CYS A 39 -5.529 -6.288 1.166 1.00 0.00 S ATOM 0 H CYS A 39 -4.807 -6.767 -2.043 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.175 -7.503 -0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.431 -5.059 -0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.002 -4.904 -0.139 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.534 -7.587 1.114 1.00 0.00 H new ATOM 561 N GLU A 40 -7.558 -5.156 -3.051 1.00 0.00 N ATOM 562 CA GLU A 40 -8.545 -4.510 -3.908 1.00 0.00 C ATOM 563 C GLU A 40 -9.324 -5.544 -4.716 1.00 0.00 C ATOM 564 O GLU A 40 -10.544 -5.450 -4.852 1.00 0.00 O ATOM 565 CB GLU A 40 -7.862 -3.518 -4.852 1.00 0.00 C ATOM 566 CG GLU A 40 -8.792 -2.944 -5.908 1.00 0.00 C ATOM 567 CD GLU A 40 -8.355 -1.574 -6.388 1.00 0.00 C ATOM 568 OE1 GLU A 40 -7.696 -0.855 -5.607 1.00 0.00 O ATOM 569 OE2 GLU A 40 -8.671 -1.220 -7.543 1.00 0.00 O ATOM 0 H GLU A 40 -6.600 -4.838 -3.196 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.245 -3.970 -3.270 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.443 -2.700 -4.265 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.028 -4.015 -5.346 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.836 -3.626 -6.758 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.801 -2.877 -5.501 1.00 0.00 H new ATOM 576 N ARG A 41 -8.610 -6.530 -5.250 1.00 0.00 N ATOM 577 CA ARG A 41 -9.233 -7.581 -6.045 1.00 0.00 C ATOM 578 C ARG A 41 -10.046 -8.522 -5.162 1.00 0.00 C ATOM 579 O ARG A 41 -10.710 -9.434 -5.655 1.00 0.00 O ATOM 580 CB ARG A 41 -8.169 -8.372 -6.808 1.00 0.00 C ATOM 581 CG ARG A 41 -7.489 -7.574 -7.908 1.00 0.00 C ATOM 582 CD ARG A 41 -6.827 -8.485 -8.930 1.00 0.00 C ATOM 583 NE ARG A 41 -5.781 -9.310 -8.331 1.00 0.00 N ATOM 584 CZ ARG A 41 -4.640 -9.608 -8.944 1.00 0.00 C ATOM 585 NH1 ARG A 41 -4.400 -9.152 -10.165 1.00 0.00 N ATOM 586 NH2 ARG A 41 -3.736 -10.364 -8.334 1.00 0.00 N ATOM 0 H ARG A 41 -7.600 -6.623 -5.146 1.00 0.00 H new ATOM 0 HA ARG A 41 -9.907 -7.109 -6.760 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -7.414 -8.721 -6.104 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -8.631 -9.257 -7.245 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -8.223 -6.940 -8.406 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -6.741 -6.913 -7.470 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -7.581 -9.128 -9.384 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -6.399 -7.881 -9.730 1.00 0.00 H new ATOM 0 HE ARG A 41 -5.934 -9.677 -7.392 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -5.092 -8.570 -10.637 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -3.523 -9.383 -10.632 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.917 -10.717 -7.394 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -2.861 -10.592 -8.805 1.00 0.00 H new ATOM 600 N SER A 42 -9.989 -8.294 -3.853 1.00 0.00 N ATOM 601 CA SER A 42 -10.716 -9.125 -2.900 1.00 0.00 C ATOM 602 C SER A 42 -12.103 -8.550 -2.627 1.00 0.00 C ATOM 603 O SER A 42 -12.254 -7.352 -2.392 1.00 0.00 O ATOM 604 CB SER A 42 -9.932 -9.241 -1.591 1.00 0.00 C ATOM 605 OG SER A 42 -10.543 -10.170 -0.712 1.00 0.00 O ATOM 0 H SER A 42 -9.447 -7.541 -3.429 1.00 0.00 H new ATOM 0 HA SER A 42 -10.832 -10.118 -3.334 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.909 -9.554 -1.802 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.874 -8.264 -1.110 1.00 0.00 H new ATOM 0 HG SER A 42 -10.023 -10.228 0.116 1.00 0.00 H new ATOM 611 N GLN A 43 -13.111 -9.415 -2.659 1.00 0.00 N ATOM 612 CA GLN A 43 -14.486 -8.995 -2.416 1.00 0.00 C ATOM 613 C GLN A 43 -14.577 -8.130 -1.162 1.00 0.00 C ATOM 614 O GLN A 43 -15.551 -7.405 -0.967 1.00 0.00 O ATOM 615 CB GLN A 43 -15.398 -10.215 -2.276 1.00 0.00 C ATOM 616 CG GLN A 43 -16.866 -9.860 -2.101 1.00 0.00 C ATOM 617 CD GLN A 43 -17.211 -9.492 -0.672 1.00 0.00 C ATOM 618 OE1 GLN A 43 -17.789 -8.436 -0.413 1.00 0.00 O ATOM 619 NE2 GLN A 43 -16.859 -10.363 0.266 1.00 0.00 N ATOM 0 H GLN A 43 -13.002 -10.411 -2.851 1.00 0.00 H new ATOM 0 HA GLN A 43 -14.814 -8.402 -3.270 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -15.288 -10.844 -3.159 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -15.071 -10.806 -1.421 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -17.115 -9.026 -2.757 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -17.480 -10.705 -2.413 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -16.381 -11.226 0.007 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -17.066 -10.169 1.246 1.00 0.00 H new ATOM 628 N GLU A 44 -13.555 -8.215 -0.316 1.00 0.00 N ATOM 629 CA GLU A 44 -13.522 -7.441 0.919 1.00 0.00 C ATOM 630 C GLU A 44 -13.411 -5.948 0.623 1.00 0.00 C ATOM 631 O GLU A 44 -14.092 -5.129 1.241 1.00 0.00 O ATOM 632 CB GLU A 44 -12.349 -7.887 1.795 1.00 0.00 C ATOM 633 CG GLU A 44 -11.103 -7.034 1.624 1.00 0.00 C ATOM 634 CD GLU A 44 -10.047 -7.327 2.673 1.00 0.00 C ATOM 635 OE1 GLU A 44 -10.276 -6.996 3.855 1.00 0.00 O ATOM 636 OE2 GLU A 44 -8.992 -7.888 2.310 1.00 0.00 O ATOM 0 H GLU A 44 -12.740 -8.811 -0.463 1.00 0.00 H new ATOM 0 HA GLU A 44 -14.455 -7.619 1.454 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -12.657 -7.861 2.840 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -12.105 -8.923 1.561 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -10.683 -7.206 0.633 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -11.378 -5.981 1.675 1.00 0.00 H new ATOM 643 N HIS A 45 -12.547 -5.601 -0.326 1.00 0.00 N ATOM 644 CA HIS A 45 -12.346 -4.207 -0.705 1.00 0.00 C ATOM 645 C HIS A 45 -12.739 -3.978 -2.161 1.00 0.00 C ATOM 646 O HIS A 45 -12.351 -2.981 -2.769 1.00 0.00 O ATOM 647 CB HIS A 45 -10.888 -3.803 -0.488 1.00 0.00 C ATOM 648 CG HIS A 45 -10.537 -3.575 0.950 1.00 0.00 C ATOM 649 ND1 HIS A 45 -9.771 -4.299 1.799 1.00 0.00 N flip ATOM 650 CD2 HIS A 45 -10.991 -2.493 1.673 1.00 0.00 C flip ATOM 651 CE1 HIS A 45 -9.776 -3.648 3.008 1.00 0.00 C flip ATOM 652 NE2 HIS A 45 -10.519 -2.560 2.905 1.00 0.00 N flip ATOM 0 H HIS A 45 -11.975 -6.266 -0.846 1.00 0.00 H new ATOM 0 HA HIS A 45 -12.984 -3.589 -0.074 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -10.240 -4.581 -0.893 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -10.684 -2.893 -1.052 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -11.633 -1.712 1.292 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -9.257 -3.972 3.898 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -10.698 -1.887 3.650 1.00 0.00 H new ATOM 660 N ARG A 46 -13.511 -4.908 -2.715 1.00 0.00 N ATOM 661 CA ARG A 46 -13.954 -4.808 -4.100 1.00 0.00 C ATOM 662 C ARG A 46 -14.981 -3.692 -4.263 1.00 0.00 C ATOM 663 O ARG A 46 -15.821 -3.475 -3.390 1.00 0.00 O ATOM 664 CB ARG A 46 -14.552 -6.138 -4.563 1.00 0.00 C ATOM 665 CG ARG A 46 -15.959 -6.386 -4.045 1.00 0.00 C ATOM 666 CD ARG A 46 -16.700 -7.396 -4.908 1.00 0.00 C ATOM 667 NE ARG A 46 -18.148 -7.290 -4.752 1.00 0.00 N ATOM 668 CZ ARG A 46 -18.859 -6.253 -5.180 1.00 0.00 C ATOM 669 NH1 ARG A 46 -18.259 -5.238 -5.787 1.00 0.00 N ATOM 670 NH2 ARG A 46 -20.174 -6.230 -5.002 1.00 0.00 N ATOM 0 H ARG A 46 -13.842 -5.739 -2.225 1.00 0.00 H new ATOM 0 HA ARG A 46 -13.087 -4.573 -4.717 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -14.566 -6.161 -5.653 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -13.905 -6.951 -4.235 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -15.911 -6.749 -3.018 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -16.512 -5.447 -4.026 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -16.436 -7.242 -5.954 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -16.380 -8.404 -4.643 1.00 0.00 H new ATOM 0 HE ARG A 46 -18.640 -8.054 -4.289 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -17.249 -5.252 -5.926 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -18.808 -4.443 -6.115 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -20.639 -7.009 -4.536 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -20.719 -5.433 -5.331 1.00 0.00 H new ATOM 684 N GLY A 47 -14.907 -2.985 -5.387 1.00 0.00 N ATOM 685 CA GLY A 47 -15.836 -1.900 -5.643 1.00 0.00 C ATOM 686 C GLY A 47 -15.437 -0.618 -4.940 1.00 0.00 C ATOM 687 O GLY A 47 -15.793 0.476 -5.379 1.00 0.00 O ATOM 0 H GLY A 47 -14.220 -3.144 -6.124 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -15.893 -1.720 -6.717 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -16.833 -2.195 -5.316 1.00 0.00 H new ATOM 691 N HIS A 48 -14.696 -0.751 -3.845 1.00 0.00 N ATOM 692 CA HIS A 48 -14.248 0.407 -3.078 1.00 0.00 C ATOM 693 C HIS A 48 -13.322 1.286 -3.913 1.00 0.00 C ATOM 694 O HIS A 48 -12.454 0.786 -4.630 1.00 0.00 O ATOM 695 CB HIS A 48 -13.533 -0.043 -1.804 1.00 0.00 C ATOM 696 CG HIS A 48 -14.328 -1.009 -0.981 1.00 0.00 C ATOM 697 ND1 HIS A 48 -13.878 -1.525 0.216 1.00 0.00 N ATOM 698 CD2 HIS A 48 -15.550 -1.552 -1.187 1.00 0.00 C ATOM 699 CE1 HIS A 48 -14.789 -2.345 0.710 1.00 0.00 C ATOM 700 NE2 HIS A 48 -15.814 -2.379 -0.123 1.00 0.00 N ATOM 0 H HIS A 48 -14.393 -1.649 -3.468 1.00 0.00 H new ATOM 0 HA HIS A 48 -15.126 0.992 -2.804 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -12.583 -0.504 -2.074 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -13.301 0.833 -1.198 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -16.198 -1.369 -2.032 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.709 -2.894 1.637 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -16.663 -2.930 0.004 1.00 0.00 H new ATOM 708 N HIS A 49 -13.511 2.598 -3.816 1.00 0.00 N ATOM 709 CA HIS A 49 -12.692 3.546 -4.562 1.00 0.00 C ATOM 710 C HIS A 49 -11.322 3.710 -3.911 1.00 0.00 C ATOM 711 O HIS A 49 -11.218 4.073 -2.739 1.00 0.00 O ATOM 712 CB HIS A 49 -13.394 4.902 -4.648 1.00 0.00 C ATOM 713 CG HIS A 49 -14.360 5.005 -5.788 1.00 0.00 C ATOM 714 ND1 HIS A 49 -15.505 5.772 -5.737 1.00 0.00 N ATOM 715 CD2 HIS A 49 -14.345 4.434 -7.015 1.00 0.00 C ATOM 716 CE1 HIS A 49 -16.154 5.667 -6.883 1.00 0.00 C ATOM 717 NE2 HIS A 49 -15.471 4.861 -7.676 1.00 0.00 N ATOM 0 H HIS A 49 -14.224 3.029 -3.228 1.00 0.00 H new ATOM 0 HA HIS A 49 -12.552 3.153 -5.569 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -13.925 5.087 -3.714 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -12.643 5.685 -4.747 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -13.589 3.767 -7.402 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -17.084 6.157 -7.129 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -15.737 4.598 -8.625 1.00 0.00 H new ATOM 726 N THR A 50 -10.271 3.440 -4.680 1.00 0.00 N ATOM 727 CA THR A 50 -8.908 3.555 -4.178 1.00 0.00 C ATOM 728 C THR A 50 -8.140 4.644 -4.919 1.00 0.00 C ATOM 729 O THR A 50 -8.499 5.022 -6.034 1.00 0.00 O ATOM 730 CB THR A 50 -8.145 2.223 -4.312 1.00 0.00 C ATOM 731 OG1 THR A 50 -8.128 1.804 -5.681 1.00 0.00 O ATOM 732 CG2 THR A 50 -8.787 1.143 -3.454 1.00 0.00 C ATOM 0 H THR A 50 -10.338 3.140 -5.653 1.00 0.00 H new ATOM 0 HA THR A 50 -8.981 3.819 -3.123 1.00 0.00 H new ATOM 0 HB THR A 50 -7.123 2.379 -3.967 1.00 0.00 H new ATOM 0 HG1 THR A 50 -7.713 0.919 -5.747 1.00 0.00 H new ATOM 0 HG21 THR A 50 -8.231 0.212 -3.565 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.772 1.452 -2.409 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.818 0.990 -3.773 1.00 0.00 H new ATOM 740 N PHE A 51 -7.080 5.144 -4.293 1.00 0.00 N ATOM 741 CA PHE A 51 -6.260 6.190 -4.893 1.00 0.00 C ATOM 742 C PHE A 51 -4.776 5.916 -4.667 1.00 0.00 C ATOM 743 O PHE A 51 -4.368 5.378 -3.637 1.00 0.00 O ATOM 744 CB PHE A 51 -6.633 7.556 -4.311 1.00 0.00 C ATOM 745 CG PHE A 51 -8.018 8.005 -4.676 1.00 0.00 C ATOM 746 CD1 PHE A 51 -9.110 7.612 -3.919 1.00 0.00 C ATOM 747 CD2 PHE A 51 -8.229 8.820 -5.777 1.00 0.00 C ATOM 748 CE1 PHE A 51 -10.387 8.025 -4.253 1.00 0.00 C ATOM 749 CE2 PHE A 51 -9.503 9.236 -6.114 1.00 0.00 C ATOM 750 CZ PHE A 51 -10.583 8.837 -5.352 1.00 0.00 C ATOM 0 H PHE A 51 -6.768 4.842 -3.370 1.00 0.00 H new ATOM 0 HA PHE A 51 -6.450 6.195 -5.966 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -6.547 7.515 -3.225 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -5.915 8.299 -4.659 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -8.962 6.976 -3.059 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -7.388 9.133 -6.378 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -11.230 7.713 -3.655 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -9.654 9.873 -6.973 1.00 0.00 H new ATOM 0 HZ PHE A 51 -11.579 9.160 -5.615 1.00 0.00 H new ATOM 760 N PRO A 52 -3.949 6.294 -5.652 1.00 0.00 N ATOM 761 CA PRO A 52 -2.497 6.099 -5.585 1.00 0.00 C ATOM 762 C PRO A 52 -1.838 7.005 -4.552 1.00 0.00 C ATOM 763 O PRO A 52 -1.686 8.207 -4.771 1.00 0.00 O ATOM 764 CB PRO A 52 -2.025 6.463 -6.995 1.00 0.00 C ATOM 765 CG PRO A 52 -3.067 7.393 -7.515 1.00 0.00 C ATOM 766 CD PRO A 52 -4.366 6.940 -6.908 1.00 0.00 C ATOM 0 HA PRO A 52 -2.235 5.085 -5.282 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.045 6.939 -6.974 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.936 5.577 -7.624 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.845 8.423 -7.237 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.112 7.359 -8.604 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -5.038 7.779 -6.725 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.894 6.245 -7.561 1.00 0.00 H new