USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 365 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 Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 18 GLN : amide:sc= -4.26! C(o=-4.3!,f=-5.9!) USER MOD Single : A 19 THR OG1 : rot 74:sc= 0.639 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 1:sc= 0.824 USER MOD Single : A 29 GLN : amide:sc= -2.32 X(o=-2.3,f=-2.1) USER MOD Single : A 30 LYS NZ :NH3+ -161:sc= -0.102 (180deg=-0.477) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.019 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl 159:sc= -0.353 (180deg=-1.06) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.0202 K(o=-0.02,f=-1.1) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 84:sc= 0.295 USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 15 -7.290 -10.232 0.016 1.00 0.00 N ATOM 180 CA SER A 15 -8.535 -9.950 0.722 1.00 0.00 C ATOM 181 C SER A 15 -8.316 -8.907 1.813 1.00 0.00 C ATOM 182 O SER A 15 -7.184 -8.518 2.098 1.00 0.00 O ATOM 183 CB SER A 15 -9.101 -11.233 1.333 1.00 0.00 C ATOM 184 OG SER A 15 -9.790 -12.001 0.361 1.00 0.00 O ATOM 0 HA SER A 15 -9.251 -9.553 0.002 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.291 -11.824 1.760 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.778 -10.983 2.150 1.00 0.00 H new ATOM 0 HG SER A 15 -10.140 -12.816 0.777 1.00 0.00 H new ATOM 190 N ASN A 16 -9.410 -8.457 2.420 1.00 0.00 N ATOM 191 CA ASN A 16 -9.339 -7.457 3.480 1.00 0.00 C ATOM 192 C ASN A 16 -8.361 -7.888 4.569 1.00 0.00 C ATOM 193 O ASN A 16 -7.400 -7.180 4.870 1.00 0.00 O ATOM 194 CB ASN A 16 -10.725 -7.227 4.085 1.00 0.00 C ATOM 195 CG ASN A 16 -10.735 -6.093 5.092 1.00 0.00 C ATOM 196 OD1 ASN A 16 -10.178 -5.024 4.845 1.00 0.00 O ATOM 197 ND2 ASN A 16 -11.371 -6.323 6.236 1.00 0.00 N ATOM 0 H ASN A 16 -10.355 -8.769 2.196 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.981 -6.525 3.044 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.435 -7.007 3.287 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.063 -8.143 4.570 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -11.411 -5.598 6.952 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.819 -7.225 6.398 1.00 0.00 H new ATOM 204 N ASP A 17 -8.614 -9.052 5.156 1.00 0.00 N ATOM 205 CA ASP A 17 -7.755 -9.579 6.211 1.00 0.00 C ATOM 206 C ASP A 17 -6.351 -9.855 5.682 1.00 0.00 C ATOM 207 O ASP A 17 -5.361 -9.417 6.267 1.00 0.00 O ATOM 208 CB ASP A 17 -8.355 -10.859 6.795 1.00 0.00 C ATOM 209 CG ASP A 17 -9.704 -10.623 7.445 1.00 0.00 C ATOM 210 OD1 ASP A 17 -9.891 -9.546 8.050 1.00 0.00 O ATOM 211 OD2 ASP A 17 -10.573 -11.514 7.349 1.00 0.00 O ATOM 0 H ASP A 17 -9.407 -9.649 4.920 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.686 -8.828 6.998 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.461 -11.601 6.003 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.668 -11.275 7.532 1.00 0.00 H new ATOM 216 N GLN A 18 -6.275 -10.585 4.574 1.00 0.00 N ATOM 217 CA GLN A 18 -4.992 -10.920 3.968 1.00 0.00 C ATOM 218 C GLN A 18 -4.070 -9.706 3.937 1.00 0.00 C ATOM 219 O GLN A 18 -2.935 -9.762 4.412 1.00 0.00 O ATOM 220 CB GLN A 18 -5.199 -11.454 2.549 1.00 0.00 C ATOM 221 CG GLN A 18 -5.463 -12.950 2.495 1.00 0.00 C ATOM 222 CD GLN A 18 -5.714 -13.448 1.085 1.00 0.00 C ATOM 223 OE1 GLN A 18 -5.704 -12.671 0.129 1.00 0.00 O ATOM 224 NE2 GLN A 18 -5.939 -14.749 0.947 1.00 0.00 N ATOM 0 H GLN A 18 -7.086 -10.955 4.078 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.523 -11.694 4.576 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.037 -10.929 2.091 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.316 -11.227 1.952 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.610 -13.481 2.917 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.326 -13.186 3.118 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.938 -15.356 1.766 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.113 -15.141 0.022 1.00 0.00 H new ATOM 233 N THR A 19 -4.565 -8.607 3.376 1.00 0.00 N ATOM 234 CA THR A 19 -3.785 -7.379 3.282 1.00 0.00 C ATOM 235 C THR A 19 -3.402 -6.864 4.665 1.00 0.00 C ATOM 236 O THR A 19 -2.244 -6.526 4.912 1.00 0.00 O ATOM 237 CB THR A 19 -4.559 -6.278 2.533 1.00 0.00 C ATOM 238 OG1 THR A 19 -4.998 -6.767 1.261 1.00 0.00 O ATOM 239 CG2 THR A 19 -3.691 -5.045 2.336 1.00 0.00 C ATOM 0 H THR A 19 -5.503 -8.542 2.980 1.00 0.00 H new ATOM 0 HA THR A 19 -2.881 -7.621 2.724 1.00 0.00 H new ATOM 0 HB THR A 19 -5.425 -6.001 3.134 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.748 -7.385 1.389 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.259 -4.281 1.805 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.383 -4.658 3.307 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.808 -5.311 1.754 1.00 0.00 H new ATOM 247 N ILE A 20 -4.380 -6.809 5.562 1.00 0.00 N ATOM 248 CA ILE A 20 -4.143 -6.337 6.921 1.00 0.00 C ATOM 249 C ILE A 20 -2.866 -6.938 7.497 1.00 0.00 C ATOM 250 O ILE A 20 -1.934 -6.217 7.852 1.00 0.00 O ATOM 251 CB ILE A 20 -5.323 -6.680 7.850 1.00 0.00 C ATOM 252 CG1 ILE A 20 -6.514 -5.766 7.556 1.00 0.00 C ATOM 253 CG2 ILE A 20 -4.902 -6.559 9.307 1.00 0.00 C ATOM 254 CD1 ILE A 20 -7.805 -6.231 8.193 1.00 0.00 C ATOM 0 H ILE A 20 -5.344 -7.085 5.373 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.038 -5.253 6.865 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.626 -7.710 7.664 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.286 -4.760 7.909 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.654 -5.701 6.477 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.746 -6.804 9.951 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.081 -7.247 9.507 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.577 -5.538 9.508 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.606 -5.535 7.942 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.057 -7.224 7.821 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.683 -6.269 9.276 1.00 0.00 H new ATOM 266 N GLU A 21 -2.829 -8.264 7.585 1.00 0.00 N ATOM 267 CA GLU A 21 -1.665 -8.962 8.117 1.00 0.00 C ATOM 268 C GLU A 21 -0.439 -8.722 7.241 1.00 0.00 C ATOM 269 O GLU A 21 0.628 -8.353 7.734 1.00 0.00 O ATOM 270 CB GLU A 21 -1.946 -10.463 8.221 1.00 0.00 C ATOM 271 CG GLU A 21 -2.755 -10.848 9.448 1.00 0.00 C ATOM 272 CD GLU A 21 -2.458 -12.256 9.924 1.00 0.00 C ATOM 273 OE1 GLU A 21 -1.285 -12.541 10.243 1.00 0.00 O ATOM 274 OE2 GLU A 21 -3.400 -13.074 9.978 1.00 0.00 O ATOM 0 H GLU A 21 -3.592 -8.876 7.295 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.461 -8.568 9.113 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.480 -10.787 7.328 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.998 -11.001 8.238 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.544 -10.144 10.253 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.817 -10.762 9.220 1.00 0.00 H new ATOM 281 N LEU A 22 -0.599 -8.934 5.939 1.00 0.00 N ATOM 282 CA LEU A 22 0.494 -8.742 4.993 1.00 0.00 C ATOM 283 C LEU A 22 1.275 -7.471 5.313 1.00 0.00 C ATOM 284 O LEU A 22 2.495 -7.427 5.161 1.00 0.00 O ATOM 285 CB LEU A 22 -0.048 -8.674 3.564 1.00 0.00 C ATOM 286 CG LEU A 22 -0.306 -10.016 2.879 1.00 0.00 C ATOM 287 CD1 LEU A 22 -1.118 -9.820 1.608 1.00 0.00 C ATOM 288 CD2 LEU A 22 1.008 -10.720 2.572 1.00 0.00 C ATOM 0 H LEU A 22 -1.475 -9.239 5.515 1.00 0.00 H new ATOM 0 HA LEU A 22 1.169 -9.593 5.079 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.981 -8.110 3.577 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.658 -8.108 2.956 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.881 -10.644 3.559 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.292 -10.786 1.134 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.075 -9.360 1.855 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.570 -9.173 0.923 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.805 -11.674 2.085 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.610 -10.096 1.911 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.552 -10.896 3.500 1.00 0.00 H new ATOM 300 N GLU A 23 0.562 -6.442 5.760 1.00 0.00 N ATOM 301 CA GLU A 23 1.189 -5.171 6.103 1.00 0.00 C ATOM 302 C GLU A 23 1.833 -5.238 7.485 1.00 0.00 C ATOM 303 O GLU A 23 3.051 -5.114 7.623 1.00 0.00 O ATOM 304 CB GLU A 23 0.159 -4.041 6.063 1.00 0.00 C ATOM 305 CG GLU A 23 -0.497 -3.863 4.704 1.00 0.00 C ATOM 306 CD GLU A 23 -0.986 -2.446 4.473 1.00 0.00 C ATOM 307 OE1 GLU A 23 -1.789 -1.955 5.294 1.00 0.00 O ATOM 308 OE2 GLU A 23 -0.567 -1.829 3.472 1.00 0.00 O ATOM 0 H GLU A 23 -0.449 -6.464 5.893 1.00 0.00 H new ATOM 0 HA GLU A 23 1.967 -4.969 5.367 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.613 -4.238 6.807 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.645 -3.108 6.348 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.215 -4.129 3.923 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.337 -4.552 4.617 1.00 0.00 H new ATOM 315 N LYS A 24 1.008 -5.435 8.507 1.00 0.00 N ATOM 316 CA LYS A 24 1.494 -5.519 9.879 1.00 0.00 C ATOM 317 C LYS A 24 2.812 -6.284 9.943 1.00 0.00 C ATOM 318 O LYS A 24 3.619 -6.077 10.850 1.00 0.00 O ATOM 319 CB LYS A 24 0.453 -6.201 10.770 1.00 0.00 C ATOM 320 CG LYS A 24 -0.859 -5.442 10.863 1.00 0.00 C ATOM 321 CD LYS A 24 -2.010 -6.361 11.239 1.00 0.00 C ATOM 322 CE LYS A 24 -2.040 -6.632 12.735 1.00 0.00 C ATOM 323 NZ LYS A 24 -3.384 -7.083 13.190 1.00 0.00 N ATOM 0 H LYS A 24 -0.002 -5.540 8.411 1.00 0.00 H new ATOM 0 HA LYS A 24 1.664 -4.505 10.240 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.258 -7.202 10.385 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.866 -6.320 11.772 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.769 -4.648 11.604 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.072 -4.963 9.907 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.953 -5.910 10.931 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.916 -7.303 10.699 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.299 -7.393 12.981 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.759 -5.727 13.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.363 -7.257 14.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.087 -6.347 12.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.642 -7.961 12.695 1.00 0.00 H new ATOM 337 N LYS A 25 3.026 -7.168 8.974 1.00 0.00 N ATOM 338 CA LYS A 25 4.247 -7.962 8.917 1.00 0.00 C ATOM 339 C LYS A 25 5.409 -7.136 8.373 1.00 0.00 C ATOM 340 O LYS A 25 6.428 -6.963 9.042 1.00 0.00 O ATOM 341 CB LYS A 25 4.035 -9.200 8.044 1.00 0.00 C ATOM 342 CG LYS A 25 5.149 -10.226 8.162 1.00 0.00 C ATOM 343 CD LYS A 25 5.202 -10.833 9.554 1.00 0.00 C ATOM 344 CE LYS A 25 6.032 -12.108 9.575 1.00 0.00 C ATOM 345 NZ LYS A 25 5.866 -12.856 10.852 1.00 0.00 N ATOM 0 H LYS A 25 2.368 -7.352 8.217 1.00 0.00 H new ATOM 0 HA LYS A 25 4.492 -8.278 9.931 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.090 -9.669 8.317 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.947 -8.889 7.003 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.998 -11.015 7.425 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.105 -9.755 7.933 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.626 -10.110 10.251 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.190 -11.051 9.896 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.740 -12.745 8.740 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.084 -11.859 9.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.447 -13.718 10.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.168 -12.257 11.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.866 -13.116 10.975 1.00 0.00 H new ATOM 359 N PHE A 26 5.247 -6.626 7.157 1.00 0.00 N ATOM 360 CA PHE A 26 6.283 -5.818 6.523 1.00 0.00 C ATOM 361 C PHE A 26 6.785 -4.735 7.474 1.00 0.00 C ATOM 362 O PHE A 26 7.935 -4.306 7.389 1.00 0.00 O ATOM 363 CB PHE A 26 5.746 -5.177 5.241 1.00 0.00 C ATOM 364 CG PHE A 26 6.541 -3.986 4.788 1.00 0.00 C ATOM 365 CD1 PHE A 26 6.306 -2.733 5.328 1.00 0.00 C ATOM 366 CD2 PHE A 26 7.525 -4.121 3.822 1.00 0.00 C ATOM 367 CE1 PHE A 26 7.036 -1.635 4.912 1.00 0.00 C ATOM 368 CE2 PHE A 26 8.259 -3.028 3.402 1.00 0.00 C ATOM 369 CZ PHE A 26 8.014 -1.783 3.948 1.00 0.00 C ATOM 0 H PHE A 26 4.409 -6.757 6.591 1.00 0.00 H new ATOM 0 HA PHE A 26 7.117 -6.473 6.272 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.740 -5.923 4.446 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.712 -4.874 5.402 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.543 -2.612 6.083 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.721 -5.092 3.392 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.842 -0.663 5.340 1.00 0.00 H new ATOM 0 HE2 PHE A 26 9.023 -3.147 2.648 1.00 0.00 H new ATOM 0 HZ PHE A 26 8.586 -0.927 3.622 1.00 0.00 H new ATOM 379 N GLU A 27 5.914 -4.299 8.378 1.00 0.00 N ATOM 380 CA GLU A 27 6.269 -3.266 9.344 1.00 0.00 C ATOM 381 C GLU A 27 7.323 -3.775 10.323 1.00 0.00 C ATOM 382 O GLU A 27 8.337 -3.118 10.560 1.00 0.00 O ATOM 383 CB GLU A 27 5.027 -2.803 10.109 1.00 0.00 C ATOM 384 CG GLU A 27 3.842 -2.487 9.212 1.00 0.00 C ATOM 385 CD GLU A 27 3.919 -1.096 8.613 1.00 0.00 C ATOM 386 OE1 GLU A 27 4.526 -0.208 9.248 1.00 0.00 O ATOM 387 OE2 GLU A 27 3.373 -0.895 7.508 1.00 0.00 O ATOM 0 H GLU A 27 4.958 -4.645 8.462 1.00 0.00 H new ATOM 0 HA GLU A 27 6.685 -2.421 8.796 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.738 -3.578 10.819 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.278 -1.916 10.690 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.793 -3.222 8.409 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.921 -2.581 9.787 1.00 0.00 H new ATOM 394 N THR A 28 7.075 -4.951 10.891 1.00 0.00 N ATOM 395 CA THR A 28 7.999 -5.549 11.846 1.00 0.00 C ATOM 396 C THR A 28 9.240 -6.091 11.144 1.00 0.00 C ATOM 397 O THR A 28 10.280 -6.289 11.771 1.00 0.00 O ATOM 398 CB THR A 28 7.331 -6.690 12.636 1.00 0.00 C ATOM 399 OG1 THR A 28 6.687 -7.598 11.736 1.00 0.00 O ATOM 400 CG2 THR A 28 6.314 -6.140 13.624 1.00 0.00 C ATOM 0 H THR A 28 6.241 -5.508 10.706 1.00 0.00 H new ATOM 0 HA THR A 28 8.291 -4.760 12.539 1.00 0.00 H new ATOM 0 HB THR A 28 8.105 -7.219 13.192 1.00 0.00 H new ATOM 0 HG1 THR A 28 6.822 -7.295 10.814 1.00 0.00 H new ATOM 0 HG21 THR A 28 5.855 -6.964 14.170 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.813 -5.472 14.326 1.00 0.00 H new ATOM 0 HG23 THR A 28 5.544 -5.589 13.084 1.00 0.00 H new ATOM 408 N GLN A 29 9.122 -6.327 9.842 1.00 0.00 N ATOM 409 CA GLN A 29 10.235 -6.846 9.056 1.00 0.00 C ATOM 410 C GLN A 29 10.004 -6.615 7.566 1.00 0.00 C ATOM 411 O GLN A 29 9.076 -7.170 6.977 1.00 0.00 O ATOM 412 CB GLN A 29 10.427 -8.339 9.329 1.00 0.00 C ATOM 413 CG GLN A 29 11.868 -8.802 9.190 1.00 0.00 C ATOM 414 CD GLN A 29 11.997 -10.312 9.167 1.00 0.00 C ATOM 415 OE1 GLN A 29 11.298 -11.017 9.896 1.00 0.00 O ATOM 416 NE2 GLN A 29 12.893 -10.818 8.328 1.00 0.00 N ATOM 0 H GLN A 29 8.267 -6.167 9.309 1.00 0.00 H new ATOM 0 HA GLN A 29 11.137 -6.311 9.352 1.00 0.00 H new ATOM 0 HB2 GLN A 29 10.078 -8.564 10.337 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.803 -8.909 8.641 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.291 -8.391 8.273 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.455 -8.404 10.018 1.00 0.00 H new ATOM 0 HE21 GLN A 29 13.451 -10.197 7.742 1.00 0.00 H new ATOM 0 HE22 GLN A 29 13.023 -11.828 8.269 1.00 0.00 H new ATOM 425 N LYS A 30 10.854 -5.792 6.962 1.00 0.00 N ATOM 426 CA LYS A 30 10.744 -5.487 5.540 1.00 0.00 C ATOM 427 C LYS A 30 10.861 -6.755 4.701 1.00 0.00 C ATOM 428 O LYS A 30 10.228 -6.877 3.651 1.00 0.00 O ATOM 429 CB LYS A 30 11.827 -4.488 5.126 1.00 0.00 C ATOM 430 CG LYS A 30 11.876 -3.247 6.002 1.00 0.00 C ATOM 431 CD LYS A 30 10.768 -2.270 5.647 1.00 0.00 C ATOM 432 CE LYS A 30 10.708 -1.113 6.633 1.00 0.00 C ATOM 433 NZ LYS A 30 10.448 -1.582 8.022 1.00 0.00 N ATOM 0 H LYS A 30 11.627 -5.324 7.435 1.00 0.00 H new ATOM 0 HA LYS A 30 9.763 -5.045 5.364 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.798 -4.983 5.157 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.656 -4.187 4.093 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.786 -3.536 7.049 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.844 -2.758 5.888 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.931 -1.884 4.641 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.811 -2.791 5.638 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.649 -0.563 6.605 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.924 -0.419 6.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.099 -0.789 8.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.734 -2.338 8.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.329 -1.947 8.436 1.00 0.00 H new ATOM 447 N TYR A 31 11.671 -7.697 5.170 1.00 0.00 N ATOM 448 CA TYR A 31 11.871 -8.956 4.462 1.00 0.00 C ATOM 449 C TYR A 31 11.493 -10.143 5.344 1.00 0.00 C ATOM 450 O TYR A 31 11.265 -9.991 6.545 1.00 0.00 O ATOM 451 CB TYR A 31 13.327 -9.085 4.010 1.00 0.00 C ATOM 452 CG TYR A 31 13.642 -8.305 2.754 1.00 0.00 C ATOM 453 CD1 TYR A 31 13.925 -6.946 2.809 1.00 0.00 C ATOM 454 CD2 TYR A 31 13.658 -8.928 1.512 1.00 0.00 C ATOM 455 CE1 TYR A 31 14.213 -6.229 1.664 1.00 0.00 C ATOM 456 CE2 TYR A 31 13.946 -8.219 0.361 1.00 0.00 C ATOM 457 CZ TYR A 31 14.222 -6.870 0.442 1.00 0.00 C ATOM 458 OH TYR A 31 14.510 -6.160 -0.701 1.00 0.00 O ATOM 0 H TYR A 31 12.200 -7.613 6.038 1.00 0.00 H new ATOM 0 HA TYR A 31 11.224 -8.958 3.585 1.00 0.00 H new ATOM 0 HB2 TYR A 31 13.980 -8.743 4.813 1.00 0.00 H new ATOM 0 HB3 TYR A 31 13.554 -10.138 3.841 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.920 -6.441 3.764 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.442 -9.984 1.445 1.00 0.00 H new ATOM 0 HE1 TYR A 31 14.430 -5.173 1.725 1.00 0.00 H new ATOM 0 HE2 TYR A 31 13.955 -8.719 -0.597 1.00 0.00 H new ATOM 0 HH TYR A 31 14.476 -6.759 -1.476 1.00 0.00 H new ATOM 468 N LEU A 32 11.431 -11.324 4.739 1.00 0.00 N ATOM 469 CA LEU A 32 11.081 -12.538 5.468 1.00 0.00 C ATOM 470 C LEU A 32 11.772 -13.755 4.860 1.00 0.00 C ATOM 471 O LEU A 32 11.613 -14.044 3.674 1.00 0.00 O ATOM 472 CB LEU A 32 9.565 -12.742 5.462 1.00 0.00 C ATOM 473 CG LEU A 32 8.736 -11.632 6.109 1.00 0.00 C ATOM 474 CD1 LEU A 32 7.302 -11.675 5.606 1.00 0.00 C ATOM 475 CD2 LEU A 32 8.776 -11.753 7.626 1.00 0.00 C ATOM 0 H LEU A 32 11.618 -11.467 3.747 1.00 0.00 H new ATOM 0 HA LEU A 32 11.421 -12.425 6.497 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.238 -12.857 4.429 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.343 -13.679 5.973 1.00 0.00 H new ATOM 0 HG LEU A 32 9.168 -10.671 5.830 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.727 -10.878 6.077 1.00 0.00 H new ATOM 0 HD12 LEU A 32 7.292 -11.539 4.525 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.858 -12.639 5.855 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.181 -10.955 8.070 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.369 -12.719 7.925 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.807 -11.672 7.970 1.00 0.00 H new ATOM 487 N SER A 33 12.537 -14.467 5.681 1.00 0.00 N ATOM 488 CA SER A 33 13.253 -15.652 5.225 1.00 0.00 C ATOM 489 C SER A 33 12.282 -16.706 4.701 1.00 0.00 C ATOM 490 O SER A 33 11.113 -16.755 5.086 1.00 0.00 O ATOM 491 CB SER A 33 14.093 -16.236 6.362 1.00 0.00 C ATOM 492 OG SER A 33 14.703 -15.210 7.125 1.00 0.00 O ATOM 0 H SER A 33 12.677 -14.243 6.666 1.00 0.00 H new ATOM 0 HA SER A 33 13.914 -15.355 4.411 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.462 -16.847 7.007 1.00 0.00 H new ATOM 0 HB3 SER A 33 14.860 -16.893 5.951 1.00 0.00 H new ATOM 0 HG SER A 33 15.233 -15.610 7.846 1.00 0.00 H new ATOM 498 N PRO A 34 12.776 -17.570 3.802 1.00 0.00 N ATOM 499 CA PRO A 34 11.969 -18.639 3.206 1.00 0.00 C ATOM 500 C PRO A 34 11.187 -19.427 4.252 1.00 0.00 C ATOM 501 O PRO A 34 10.006 -19.729 4.081 1.00 0.00 O ATOM 502 CB PRO A 34 13.011 -19.535 2.531 1.00 0.00 C ATOM 503 CG PRO A 34 14.157 -18.629 2.239 1.00 0.00 C ATOM 504 CD PRO A 34 14.159 -17.570 3.298 1.00 0.00 C ATOM 0 HA PRO A 34 11.215 -18.248 2.523 1.00 0.00 H new ATOM 0 HB2 PRO A 34 13.311 -20.355 3.184 1.00 0.00 H new ATOM 0 HB3 PRO A 34 12.617 -19.982 1.618 1.00 0.00 H new ATOM 0 HG2 PRO A 34 15.097 -19.182 2.244 1.00 0.00 H new ATOM 0 HG3 PRO A 34 14.055 -18.184 1.249 1.00 0.00 H new ATOM 0 HD2 PRO A 34 14.873 -17.798 4.090 1.00 0.00 H new ATOM 0 HD3 PRO A 34 14.435 -16.598 2.890 1.00 0.00 H new ATOM 512 N PRO A 35 11.859 -19.767 5.362 1.00 0.00 N ATOM 513 CA PRO A 35 11.245 -20.523 6.458 1.00 0.00 C ATOM 514 C PRO A 35 9.892 -19.953 6.869 1.00 0.00 C ATOM 515 O PRO A 35 8.936 -20.696 7.089 1.00 0.00 O ATOM 516 CB PRO A 35 12.255 -20.378 7.599 1.00 0.00 C ATOM 517 CG PRO A 35 13.562 -20.147 6.920 1.00 0.00 C ATOM 518 CD PRO A 35 13.268 -19.439 5.633 1.00 0.00 C ATOM 0 HA PRO A 35 11.044 -21.557 6.177 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.996 -19.546 8.254 1.00 0.00 H new ATOM 0 HB3 PRO A 35 12.284 -21.274 8.219 1.00 0.00 H new ATOM 0 HG2 PRO A 35 14.222 -19.548 7.548 1.00 0.00 H new ATOM 0 HG3 PRO A 35 14.072 -21.092 6.733 1.00 0.00 H new ATOM 0 HD2 PRO A 35 13.417 -18.363 5.726 1.00 0.00 H new ATOM 0 HD3 PRO A 35 13.920 -19.783 4.830 1.00 0.00 H new ATOM 526 N GLU A 36 9.819 -18.629 6.971 1.00 0.00 N ATOM 527 CA GLU A 36 8.581 -17.960 7.356 1.00 0.00 C ATOM 528 C GLU A 36 7.661 -17.782 6.152 1.00 0.00 C ATOM 529 O GLU A 36 6.600 -18.401 6.072 1.00 0.00 O ATOM 530 CB GLU A 36 8.886 -16.599 7.985 1.00 0.00 C ATOM 531 CG GLU A 36 10.034 -16.631 8.980 1.00 0.00 C ATOM 532 CD GLU A 36 9.572 -16.922 10.395 1.00 0.00 C ATOM 533 OE1 GLU A 36 9.210 -15.965 11.111 1.00 0.00 O ATOM 534 OE2 GLU A 36 9.571 -18.109 10.786 1.00 0.00 O ATOM 0 H GLU A 36 10.601 -17.999 6.793 1.00 0.00 H new ATOM 0 HA GLU A 36 8.073 -18.586 8.090 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.122 -15.887 7.194 1.00 0.00 H new ATOM 0 HB3 GLU A 36 7.991 -16.232 8.487 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.754 -17.390 8.674 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.553 -15.673 8.961 1.00 0.00 H new ATOM 541 N ARG A 37 8.076 -16.932 5.219 1.00 0.00 N ATOM 542 CA ARG A 37 7.289 -16.670 4.020 1.00 0.00 C ATOM 543 C ARG A 37 6.549 -17.926 3.571 1.00 0.00 C ATOM 544 O ARG A 37 5.434 -17.852 3.053 1.00 0.00 O ATOM 545 CB ARG A 37 8.191 -16.165 2.892 1.00 0.00 C ATOM 546 CG ARG A 37 7.475 -15.270 1.894 1.00 0.00 C ATOM 547 CD ARG A 37 8.372 -14.919 0.717 1.00 0.00 C ATOM 548 NE ARG A 37 9.127 -16.075 0.241 1.00 0.00 N ATOM 549 CZ ARG A 37 10.289 -16.458 0.760 1.00 0.00 C ATOM 550 NH1 ARG A 37 10.825 -15.782 1.766 1.00 0.00 N ATOM 551 NH2 ARG A 37 10.916 -17.521 0.272 1.00 0.00 N ATOM 0 H ARG A 37 8.953 -16.413 5.270 1.00 0.00 H new ATOM 0 HA ARG A 37 6.554 -15.902 4.259 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.027 -15.616 3.325 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.611 -17.021 2.364 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.578 -15.772 1.532 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.150 -14.356 2.391 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.764 -14.523 -0.097 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.064 -14.130 1.011 1.00 0.00 H new ATOM 0 HE ARG A 37 8.742 -16.618 -0.532 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.346 -14.965 2.144 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.717 -16.079 2.162 1.00 0.00 H new ATOM 0 HH21 ARG A 37 10.506 -18.044 -0.502 1.00 0.00 H new ATOM 0 HH22 ARG A 37 11.808 -17.815 0.671 1.00 0.00 H new ATOM 565 N LYS A 38 7.177 -19.080 3.771 1.00 0.00 N ATOM 566 CA LYS A 38 6.579 -20.354 3.388 1.00 0.00 C ATOM 567 C LYS A 38 5.316 -20.627 4.197 1.00 0.00 C ATOM 568 O LYS A 38 4.256 -20.906 3.637 1.00 0.00 O ATOM 569 CB LYS A 38 7.582 -21.492 3.587 1.00 0.00 C ATOM 570 CG LYS A 38 8.647 -21.561 2.506 1.00 0.00 C ATOM 571 CD LYS A 38 9.845 -22.381 2.955 1.00 0.00 C ATOM 572 CE LYS A 38 9.495 -23.855 3.083 1.00 0.00 C ATOM 573 NZ LYS A 38 10.371 -24.549 4.067 1.00 0.00 N ATOM 0 H LYS A 38 8.101 -19.159 4.196 1.00 0.00 H new ATOM 0 HA LYS A 38 6.308 -20.298 2.334 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.067 -21.372 4.556 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.043 -22.439 3.615 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.222 -22.000 1.603 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.971 -20.553 2.248 1.00 0.00 H new ATOM 0 HD2 LYS A 38 10.659 -22.260 2.240 1.00 0.00 H new ATOM 0 HD3 LYS A 38 10.205 -22.007 3.913 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.454 -23.956 3.389 1.00 0.00 H new ATOM 0 HE3 LYS A 38 9.589 -24.337 2.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.101 -25.552 4.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 11.362 -24.475 3.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 10.262 -24.106 5.002 1.00 0.00 H new ATOM 587 N ARG A 39 5.435 -20.545 5.519 1.00 0.00 N ATOM 588 CA ARG A 39 4.303 -20.783 6.405 1.00 0.00 C ATOM 589 C ARG A 39 3.258 -19.680 6.261 1.00 0.00 C ATOM 590 O ARG A 39 2.057 -19.949 6.221 1.00 0.00 O ATOM 591 CB ARG A 39 4.774 -20.868 7.858 1.00 0.00 C ATOM 592 CG ARG A 39 5.892 -21.874 8.077 1.00 0.00 C ATOM 593 CD ARG A 39 6.032 -22.240 9.547 1.00 0.00 C ATOM 594 NE ARG A 39 6.593 -23.576 9.727 1.00 0.00 N ATOM 595 CZ ARG A 39 7.232 -23.963 10.826 1.00 0.00 C ATOM 596 NH1 ARG A 39 7.390 -23.119 11.836 1.00 0.00 N ATOM 597 NH2 ARG A 39 7.713 -25.196 10.915 1.00 0.00 N ATOM 0 H ARG A 39 6.305 -20.315 5.999 1.00 0.00 H new ATOM 0 HA ARG A 39 3.846 -21.731 6.122 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.114 -19.884 8.179 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.927 -21.135 8.491 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.693 -22.773 7.494 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.832 -21.460 7.713 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.670 -21.509 10.043 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.055 -22.189 10.028 1.00 0.00 H new ATOM 0 HE ARG A 39 6.489 -24.249 8.968 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.021 -22.170 11.770 1.00 0.00 H new ATOM 0 HH12 ARG A 39 7.881 -23.418 12.679 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.592 -25.848 10.140 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.203 -25.492 11.759 1.00 0.00 H new ATOM 611 N LEU A 40 3.724 -18.438 6.186 1.00 0.00 N ATOM 612 CA LEU A 40 2.831 -17.293 6.047 1.00 0.00 C ATOM 613 C LEU A 40 1.854 -17.501 4.894 1.00 0.00 C ATOM 614 O LEU A 40 0.640 -17.401 5.069 1.00 0.00 O ATOM 615 CB LEU A 40 3.639 -16.015 5.822 1.00 0.00 C ATOM 616 CG LEU A 40 2.898 -14.700 6.066 1.00 0.00 C ATOM 617 CD1 LEU A 40 2.605 -14.519 7.548 1.00 0.00 C ATOM 618 CD2 LEU A 40 3.705 -13.525 5.533 1.00 0.00 C ATOM 0 H LEU A 40 4.715 -18.198 6.219 1.00 0.00 H new ATOM 0 HA LEU A 40 2.259 -17.196 6.970 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.513 -16.042 6.473 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.006 -16.017 4.796 1.00 0.00 H new ATOM 0 HG LEU A 40 1.949 -14.736 5.530 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.077 -13.578 7.702 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.986 -15.344 7.900 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.542 -14.505 8.105 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.162 -12.598 5.716 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.669 -13.486 6.040 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.863 -13.648 4.462 1.00 0.00 H new ATOM 630 N ALA A 41 2.393 -17.792 3.714 1.00 0.00 N ATOM 631 CA ALA A 41 1.570 -18.018 2.533 1.00 0.00 C ATOM 632 C ALA A 41 0.449 -19.009 2.826 1.00 0.00 C ATOM 633 O ALA A 41 -0.597 -18.989 2.178 1.00 0.00 O ATOM 634 CB ALA A 41 2.428 -18.514 1.379 1.00 0.00 C ATOM 0 H ALA A 41 3.396 -17.877 3.551 1.00 0.00 H new ATOM 0 HA ALA A 41 1.115 -17.069 2.251 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.800 -18.679 0.503 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.189 -17.769 1.145 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.911 -19.450 1.661 1.00 0.00 H new ATOM 640 N LYS A 42 0.675 -19.877 3.806 1.00 0.00 N ATOM 641 CA LYS A 42 -0.315 -20.877 4.187 1.00 0.00 C ATOM 642 C LYS A 42 -1.301 -20.308 5.202 1.00 0.00 C ATOM 643 O LYS A 42 -2.481 -20.659 5.200 1.00 0.00 O ATOM 644 CB LYS A 42 0.375 -22.113 4.769 1.00 0.00 C ATOM 645 CG LYS A 42 -0.590 -23.133 5.347 1.00 0.00 C ATOM 646 CD LYS A 42 -1.080 -24.103 4.284 1.00 0.00 C ATOM 647 CE LYS A 42 -2.128 -25.055 4.839 1.00 0.00 C ATOM 648 NZ LYS A 42 -2.505 -26.103 3.850 1.00 0.00 N ATOM 0 H LYS A 42 1.536 -19.908 4.351 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.867 -21.164 3.292 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.969 -22.589 3.988 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.068 -21.798 5.549 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -0.099 -23.687 6.147 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.442 -22.618 5.791 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.500 -23.545 3.447 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.237 -24.675 3.895 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -1.745 -25.529 5.743 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.015 -24.491 5.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -3.221 -26.732 4.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -2.894 -25.652 2.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -1.663 -26.658 3.595 1.00 0.00 H new ATOM 662 N MET A 43 -0.811 -19.426 6.066 1.00 0.00 N ATOM 663 CA MET A 43 -1.650 -18.806 7.085 1.00 0.00 C ATOM 664 C MET A 43 -2.654 -17.847 6.452 1.00 0.00 C ATOM 665 O MET A 43 -3.834 -17.847 6.803 1.00 0.00 O ATOM 666 CB MET A 43 -0.787 -18.060 8.104 1.00 0.00 C ATOM 667 CG MET A 43 -1.565 -17.063 8.946 1.00 0.00 C ATOM 668 SD MET A 43 -0.831 -16.805 10.573 1.00 0.00 S ATOM 669 CE MET A 43 0.571 -15.774 10.151 1.00 0.00 C ATOM 0 H MET A 43 0.163 -19.124 6.081 1.00 0.00 H new ATOM 0 HA MET A 43 -2.200 -19.596 7.596 1.00 0.00 H new ATOM 0 HB2 MET A 43 -0.309 -18.785 8.763 1.00 0.00 H new ATOM 0 HB3 MET A 43 0.010 -17.535 7.577 1.00 0.00 H new ATOM 0 HG2 MET A 43 -1.616 -16.110 8.419 1.00 0.00 H new ATOM 0 HG3 MET A 43 -2.589 -17.416 9.066 1.00 0.00 H new ATOM 0 HE1 MET A 43 0.902 -15.230 11.036 1.00 0.00 H new ATOM 0 HE2 MET A 43 1.385 -16.399 9.784 1.00 0.00 H new ATOM 0 HE3 MET A 43 0.281 -15.064 9.376 1.00 0.00 H new ATOM 679 N LEU A 44 -2.177 -17.031 5.519 1.00 0.00 N ATOM 680 CA LEU A 44 -3.033 -16.066 4.837 1.00 0.00 C ATOM 681 C LEU A 44 -3.635 -16.670 3.572 1.00 0.00 C ATOM 682 O LEU A 44 -4.303 -15.981 2.802 1.00 0.00 O ATOM 683 CB LEU A 44 -2.237 -14.807 4.486 1.00 0.00 C ATOM 684 CG LEU A 44 -1.410 -14.198 5.619 1.00 0.00 C ATOM 685 CD1 LEU A 44 -0.384 -13.222 5.065 1.00 0.00 C ATOM 686 CD2 LEU A 44 -2.315 -13.508 6.629 1.00 0.00 C ATOM 0 H LEU A 44 -1.203 -17.018 5.217 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.846 -15.798 5.512 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.566 -15.044 3.660 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.933 -14.050 4.124 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.879 -15.002 6.128 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.195 -12.798 5.885 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.284 -13.746 4.381 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.895 -12.421 4.530 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.709 -13.081 7.428 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.874 -12.714 6.134 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.011 -14.234 7.050 1.00 0.00 H new ATOM 698 N GLN A 45 -3.395 -17.961 3.368 1.00 0.00 N ATOM 699 CA GLN A 45 -3.915 -18.658 2.197 1.00 0.00 C ATOM 700 C GLN A 45 -3.368 -18.046 0.912 1.00 0.00 C ATOM 701 O GLN A 45 -4.001 -18.119 -0.142 1.00 0.00 O ATOM 702 CB GLN A 45 -5.444 -18.611 2.187 1.00 0.00 C ATOM 703 CG GLN A 45 -6.087 -19.526 3.217 1.00 0.00 C ATOM 704 CD GLN A 45 -7.596 -19.583 3.086 1.00 0.00 C ATOM 705 OE1 GLN A 45 -8.129 -19.803 1.997 1.00 0.00 O ATOM 706 NE2 GLN A 45 -8.295 -19.384 4.197 1.00 0.00 N ATOM 0 H GLN A 45 -2.845 -18.545 3.997 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.590 -19.697 2.250 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.769 -17.587 2.370 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.801 -18.887 1.195 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.679 -20.531 3.110 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.826 -19.181 4.217 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -7.813 -19.205 5.078 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -9.314 -19.410 4.170 1.00 0.00 H new ATOM 715 N LEU A 46 -2.188 -17.442 1.005 1.00 0.00 N ATOM 716 CA LEU A 46 -1.555 -16.817 -0.151 1.00 0.00 C ATOM 717 C LEU A 46 -0.441 -17.699 -0.705 1.00 0.00 C ATOM 718 O LEU A 46 -0.183 -18.787 -0.190 1.00 0.00 O ATOM 719 CB LEU A 46 -0.993 -15.446 0.230 1.00 0.00 C ATOM 720 CG LEU A 46 -1.945 -14.516 0.982 1.00 0.00 C ATOM 721 CD1 LEU A 46 -1.166 -13.438 1.721 1.00 0.00 C ATOM 722 CD2 LEU A 46 -2.946 -13.889 0.022 1.00 0.00 C ATOM 0 H LEU A 46 -1.650 -17.372 1.869 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.312 -16.691 -0.925 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -0.105 -15.597 0.844 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.669 -14.942 -0.681 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.495 -15.106 1.716 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.860 -12.786 2.250 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.489 -13.904 2.437 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.590 -12.851 1.006 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -3.616 -13.230 0.574 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.413 -13.313 -0.735 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.527 -14.674 -0.462 1.00 0.00 H new ATOM 734 N SER A 47 0.216 -17.223 -1.758 1.00 0.00 N ATOM 735 CA SER A 47 1.301 -17.969 -2.384 1.00 0.00 C ATOM 736 C SER A 47 2.646 -17.300 -2.117 1.00 0.00 C ATOM 737 O SER A 47 2.753 -16.074 -2.128 1.00 0.00 O ATOM 738 CB SER A 47 1.066 -18.084 -3.891 1.00 0.00 C ATOM 739 OG SER A 47 2.240 -18.514 -4.559 1.00 0.00 O ATOM 0 H SER A 47 0.016 -16.324 -2.196 1.00 0.00 H new ATOM 0 HA SER A 47 1.320 -18.968 -1.949 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.256 -18.788 -4.083 1.00 0.00 H new ATOM 0 HB3 SER A 47 0.751 -17.119 -4.288 1.00 0.00 H new ATOM 0 HG SER A 47 2.063 -18.581 -5.521 1.00 0.00 H new ATOM 745 N GLU A 48 3.668 -18.114 -1.877 1.00 0.00 N ATOM 746 CA GLU A 48 5.006 -17.601 -1.607 1.00 0.00 C ATOM 747 C GLU A 48 5.322 -16.406 -2.502 1.00 0.00 C ATOM 748 O GLU A 48 5.977 -15.455 -2.077 1.00 0.00 O ATOM 749 CB GLU A 48 6.050 -18.700 -1.816 1.00 0.00 C ATOM 750 CG GLU A 48 6.230 -19.606 -0.610 1.00 0.00 C ATOM 751 CD GLU A 48 7.223 -20.724 -0.864 1.00 0.00 C ATOM 752 OE1 GLU A 48 8.306 -20.441 -1.418 1.00 0.00 O ATOM 753 OE2 GLU A 48 6.917 -21.882 -0.510 1.00 0.00 O ATOM 0 H GLU A 48 3.596 -19.131 -1.864 1.00 0.00 H new ATOM 0 HA GLU A 48 5.038 -17.273 -0.568 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.761 -19.306 -2.675 1.00 0.00 H new ATOM 0 HB3 GLU A 48 7.007 -18.239 -2.059 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.567 -19.012 0.239 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.267 -20.036 -0.336 1.00 0.00 H new ATOM 760 N ARG A 49 4.851 -16.464 -3.744 1.00 0.00 N ATOM 761 CA ARG A 49 5.084 -15.389 -4.700 1.00 0.00 C ATOM 762 C ARG A 49 4.343 -14.121 -4.284 1.00 0.00 C ATOM 763 O ARG A 49 4.884 -13.019 -4.371 1.00 0.00 O ATOM 764 CB ARG A 49 4.639 -15.817 -6.100 1.00 0.00 C ATOM 765 CG ARG A 49 4.895 -14.766 -7.168 1.00 0.00 C ATOM 766 CD ARG A 49 4.807 -15.360 -8.565 1.00 0.00 C ATOM 767 NE ARG A 49 3.424 -15.502 -9.014 1.00 0.00 N ATOM 768 CZ ARG A 49 3.080 -15.712 -10.279 1.00 0.00 C ATOM 769 NH1 ARG A 49 4.012 -15.805 -11.217 1.00 0.00 N ATOM 770 NH2 ARG A 49 1.800 -15.831 -10.609 1.00 0.00 N ATOM 0 H ARG A 49 4.306 -17.244 -4.111 1.00 0.00 H new ATOM 0 HA ARG A 49 6.153 -15.176 -4.715 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.160 -16.735 -6.373 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.574 -16.049 -6.079 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.169 -13.959 -7.068 1.00 0.00 H new ATOM 0 HG3 ARG A 49 5.882 -14.327 -7.019 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.351 -14.725 -9.264 1.00 0.00 H new ATOM 0 HD3 ARG A 49 5.293 -16.335 -8.575 1.00 0.00 H new ATOM 0 HE ARG A 49 2.682 -15.436 -8.317 1.00 0.00 H new ATOM 0 HH11 ARG A 49 4.997 -15.715 -10.968 1.00 0.00 H new ATOM 0 HH12 ARG A 49 3.744 -15.966 -12.188 1.00 0.00 H new ATOM 0 HH21 ARG A 49 1.079 -15.761 -9.890 1.00 0.00 H new ATOM 0 HH22 ARG A 49 1.537 -15.992 -11.581 1.00 0.00 H new ATOM 784 N GLN A 50 3.104 -14.287 -3.834 1.00 0.00 N ATOM 785 CA GLN A 50 2.289 -13.156 -3.406 1.00 0.00 C ATOM 786 C GLN A 50 2.875 -12.504 -2.158 1.00 0.00 C ATOM 787 O GLN A 50 2.687 -11.311 -1.922 1.00 0.00 O ATOM 788 CB GLN A 50 0.854 -13.609 -3.133 1.00 0.00 C ATOM 789 CG GLN A 50 0.026 -13.799 -4.394 1.00 0.00 C ATOM 790 CD GLN A 50 -1.240 -14.597 -4.146 1.00 0.00 C ATOM 791 OE1 GLN A 50 -1.351 -15.751 -4.561 1.00 0.00 O ATOM 792 NE2 GLN A 50 -2.202 -13.984 -3.466 1.00 0.00 N ATOM 0 H GLN A 50 2.642 -15.193 -3.756 1.00 0.00 H new ATOM 0 HA GLN A 50 2.283 -12.420 -4.210 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.877 -14.547 -2.579 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.365 -12.873 -2.494 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.238 -12.823 -4.801 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.629 -14.306 -5.147 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.066 -13.027 -3.141 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.076 -14.471 -3.268 1.00 0.00 H new ATOM 801 N VAL A 51 3.587 -13.295 -1.361 1.00 0.00 N ATOM 802 CA VAL A 51 4.201 -12.795 -0.138 1.00 0.00 C ATOM 803 C VAL A 51 5.603 -12.259 -0.406 1.00 0.00 C ATOM 804 O VAL A 51 6.090 -11.379 0.304 1.00 0.00 O ATOM 805 CB VAL A 51 4.281 -13.893 0.940 1.00 0.00 C ATOM 806 CG1 VAL A 51 4.741 -13.307 2.266 1.00 0.00 C ATOM 807 CG2 VAL A 51 2.937 -14.588 1.092 1.00 0.00 C ATOM 0 H VAL A 51 3.752 -14.285 -1.541 1.00 0.00 H new ATOM 0 HA VAL A 51 3.568 -11.985 0.225 1.00 0.00 H new ATOM 0 HB VAL A 51 5.014 -14.635 0.625 1.00 0.00 H new ATOM 0 HG11 VAL A 51 4.791 -14.097 3.015 1.00 0.00 H new ATOM 0 HG12 VAL A 51 5.727 -12.860 2.143 1.00 0.00 H new ATOM 0 HG13 VAL A 51 4.034 -12.544 2.591 1.00 0.00 H new ATOM 0 HG21 VAL A 51 3.011 -15.361 1.857 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.181 -13.859 1.385 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.654 -15.043 0.143 1.00 0.00 H new ATOM 817 N LYS A 52 6.248 -12.794 -1.437 1.00 0.00 N ATOM 818 CA LYS A 52 7.594 -12.369 -1.802 1.00 0.00 C ATOM 819 C LYS A 52 7.550 -11.144 -2.710 1.00 0.00 C ATOM 820 O LYS A 52 8.477 -10.333 -2.721 1.00 0.00 O ATOM 821 CB LYS A 52 8.338 -13.509 -2.502 1.00 0.00 C ATOM 822 CG LYS A 52 8.142 -13.530 -4.008 1.00 0.00 C ATOM 823 CD LYS A 52 9.192 -12.692 -4.719 1.00 0.00 C ATOM 824 CE LYS A 52 9.481 -13.227 -6.113 1.00 0.00 C ATOM 825 NZ LYS A 52 10.532 -14.281 -6.096 1.00 0.00 N ATOM 0 H LYS A 52 5.860 -13.523 -2.035 1.00 0.00 H new ATOM 0 HA LYS A 52 8.125 -12.103 -0.888 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.403 -13.425 -2.284 1.00 0.00 H new ATOM 0 HB3 LYS A 52 8.002 -14.459 -2.087 1.00 0.00 H new ATOM 0 HG2 LYS A 52 8.191 -14.558 -4.368 1.00 0.00 H new ATOM 0 HG3 LYS A 52 7.149 -13.154 -4.252 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.850 -11.659 -4.788 1.00 0.00 H new ATOM 0 HD3 LYS A 52 10.111 -12.684 -4.133 1.00 0.00 H new ATOM 0 HE2 LYS A 52 8.566 -13.634 -6.543 1.00 0.00 H new ATOM 0 HE3 LYS A 52 9.799 -12.408 -6.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.700 -14.620 -7.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 11.413 -13.886 -5.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 10.218 -15.075 -5.501 1.00 0.00 H new ATOM 839 N THR A 53 6.467 -11.014 -3.469 1.00 0.00 N ATOM 840 CA THR A 53 6.302 -9.888 -4.379 1.00 0.00 C ATOM 841 C THR A 53 5.777 -8.660 -3.645 1.00 0.00 C ATOM 842 O THR A 53 6.384 -7.590 -3.692 1.00 0.00 O ATOM 843 CB THR A 53 5.341 -10.233 -5.532 1.00 0.00 C ATOM 844 OG1 THR A 53 5.939 -11.207 -6.394 1.00 0.00 O ATOM 845 CG2 THR A 53 4.988 -8.989 -6.333 1.00 0.00 C ATOM 0 H THR A 53 5.690 -11.675 -3.471 1.00 0.00 H new ATOM 0 HA THR A 53 7.287 -9.668 -4.791 1.00 0.00 H new ATOM 0 HB THR A 53 4.426 -10.641 -5.103 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.796 -12.103 -6.024 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.308 -9.258 -7.142 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.506 -8.261 -5.681 1.00 0.00 H new ATOM 0 HG23 THR A 53 5.896 -8.556 -6.751 1.00 0.00 H new ATOM 853 N TRP A 54 4.646 -8.821 -2.967 1.00 0.00 N ATOM 854 CA TRP A 54 4.039 -7.724 -2.222 1.00 0.00 C ATOM 855 C TRP A 54 5.089 -6.970 -1.411 1.00 0.00 C ATOM 856 O TRP A 54 5.326 -5.783 -1.636 1.00 0.00 O ATOM 857 CB TRP A 54 2.945 -8.254 -1.294 1.00 0.00 C ATOM 858 CG TRP A 54 2.107 -7.171 -0.684 1.00 0.00 C ATOM 859 CD1 TRP A 54 0.937 -6.665 -1.175 1.00 0.00 C ATOM 860 CD2 TRP A 54 2.376 -6.460 0.529 1.00 0.00 C ATOM 861 NE1 TRP A 54 0.463 -5.682 -0.340 1.00 0.00 N ATOM 862 CE2 TRP A 54 1.327 -5.539 0.713 1.00 0.00 C ATOM 863 CE3 TRP A 54 3.399 -6.514 1.479 1.00 0.00 C ATOM 864 CZ2 TRP A 54 1.275 -4.679 1.807 1.00 0.00 C ATOM 865 CZ3 TRP A 54 3.346 -5.660 2.564 1.00 0.00 C ATOM 866 CH2 TRP A 54 2.290 -4.753 2.722 1.00 0.00 C ATOM 0 H TRP A 54 4.131 -9.700 -2.918 1.00 0.00 H new ATOM 0 HA TRP A 54 3.595 -7.033 -2.939 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.300 -8.931 -1.854 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.406 -8.839 -0.498 1.00 0.00 H new ATOM 0 HD1 TRP A 54 0.455 -6.990 -2.085 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -0.393 -5.146 -0.481 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.217 -7.211 1.367 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.462 -3.978 1.929 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.133 -5.692 3.303 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.277 -4.100 3.582 1.00 0.00 H new ATOM 877 N PHE A 55 5.714 -7.667 -0.468 1.00 0.00 N ATOM 878 CA PHE A 55 6.738 -7.062 0.376 1.00 0.00 C ATOM 879 C PHE A 55 7.711 -6.234 -0.457 1.00 0.00 C ATOM 880 O PHE A 55 7.899 -5.044 -0.210 1.00 0.00 O ATOM 881 CB PHE A 55 7.499 -8.144 1.145 1.00 0.00 C ATOM 882 CG PHE A 55 6.779 -8.627 2.372 1.00 0.00 C ATOM 883 CD1 PHE A 55 5.614 -9.368 2.261 1.00 0.00 C ATOM 884 CD2 PHE A 55 7.268 -8.339 3.636 1.00 0.00 C ATOM 885 CE1 PHE A 55 4.949 -9.814 3.388 1.00 0.00 C ATOM 886 CE2 PHE A 55 6.608 -8.783 4.766 1.00 0.00 C ATOM 887 CZ PHE A 55 5.447 -9.520 4.642 1.00 0.00 C ATOM 0 H PHE A 55 5.530 -8.650 -0.269 1.00 0.00 H new ATOM 0 HA PHE A 55 6.243 -6.400 1.087 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.679 -8.991 0.482 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.474 -7.754 1.436 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.220 -9.600 1.282 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.175 -7.761 3.739 1.00 0.00 H new ATOM 0 HE1 PHE A 55 4.042 -10.391 3.288 1.00 0.00 H new ATOM 0 HE2 PHE A 55 7.000 -8.554 5.746 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.929 -9.866 5.524 1.00 0.00 H new