USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 382 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 15 THR OG1 : rot 180:sc= -0.462 USER MOD Set 1.2: A 18 GLN : amide:sc= -1.7 K(o=-2.2,f=-5.5!) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.909 F(o=-1.6,f=-0.91) USER MOD Single : A 27 GLN : amide:sc= -0.017 X(o=-0.017,f=-0.017) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0.372 (180deg=0.372) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -156:sc= -3.14 (180deg=-4.74!) USER MOD Single : A 57 ASN : amide:sc= -0.0308 X(o=-0.031,f=-0.00041) USER MOD ----------------------------------------------------------------- ATOM 189 N PHE A 14 -10.706 2.206 -2.034 1.00 0.00 N ATOM 190 CA PHE A 14 -10.561 1.484 -0.775 1.00 0.00 C ATOM 191 C PHE A 14 -11.592 1.957 0.245 1.00 0.00 C ATOM 192 O PHE A 14 -12.257 2.975 0.047 1.00 0.00 O ATOM 193 CB PHE A 14 -9.149 1.672 -0.215 1.00 0.00 C ATOM 194 CG PHE A 14 -8.087 0.984 -1.022 1.00 0.00 C ATOM 195 CD1 PHE A 14 -7.795 -0.354 -0.811 1.00 0.00 C ATOM 196 CD2 PHE A 14 -7.379 1.674 -1.993 1.00 0.00 C ATOM 197 CE1 PHE A 14 -6.818 -0.991 -1.553 1.00 0.00 C ATOM 198 CE2 PHE A 14 -6.401 1.043 -2.738 1.00 0.00 C ATOM 199 CZ PHE A 14 -6.120 -0.291 -2.517 1.00 0.00 C ATOM 0 HA PHE A 14 -10.729 0.425 -0.971 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.925 2.738 -0.168 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.119 1.294 0.807 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.337 -0.906 -0.058 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.594 2.718 -2.170 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -6.601 -2.035 -1.379 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -5.857 1.592 -3.492 1.00 0.00 H new ATOM 0 HZ PHE A 14 -5.355 -0.786 -3.097 1.00 0.00 H new ATOM 209 N THR A 15 -11.722 1.210 1.337 1.00 0.00 N ATOM 210 CA THR A 15 -12.673 1.551 2.388 1.00 0.00 C ATOM 211 C THR A 15 -11.991 2.307 3.522 1.00 0.00 C ATOM 212 O THR A 15 -10.795 2.140 3.762 1.00 0.00 O ATOM 213 CB THR A 15 -13.352 0.292 2.960 1.00 0.00 C ATOM 214 OG1 THR A 15 -12.361 -0.667 3.346 1.00 0.00 O ATOM 215 CG2 THR A 15 -14.293 -0.327 1.938 1.00 0.00 C ATOM 0 H THR A 15 -11.180 0.365 1.517 1.00 0.00 H new ATOM 0 HA THR A 15 -13.431 2.189 1.934 1.00 0.00 H new ATOM 0 HB THR A 15 -13.933 0.585 3.834 1.00 0.00 H new ATOM 0 HG1 THR A 15 -12.801 -1.464 3.710 1.00 0.00 H new ATOM 0 HG21 THR A 15 -14.761 -1.214 2.365 1.00 0.00 H new ATOM 0 HG22 THR A 15 -15.064 0.395 1.669 1.00 0.00 H new ATOM 0 HG23 THR A 15 -13.730 -0.606 1.047 1.00 0.00 H new ATOM 223 N ASP A 16 -12.759 3.138 4.218 1.00 0.00 N ATOM 224 CA ASP A 16 -12.229 3.919 5.330 1.00 0.00 C ATOM 225 C ASP A 16 -11.275 3.082 6.176 1.00 0.00 C ATOM 226 O ASP A 16 -10.130 3.471 6.405 1.00 0.00 O ATOM 227 CB ASP A 16 -13.371 4.449 6.199 1.00 0.00 C ATOM 228 CG ASP A 16 -14.275 3.342 6.705 1.00 0.00 C ATOM 229 OD1 ASP A 16 -15.142 2.884 5.932 1.00 0.00 O ATOM 230 OD2 ASP A 16 -14.114 2.932 7.873 1.00 0.00 O ATOM 0 H ASP A 16 -13.751 3.288 4.032 1.00 0.00 H new ATOM 0 HA ASP A 16 -11.675 4.763 4.918 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -12.956 4.992 7.048 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -13.961 5.162 5.623 1.00 0.00 H new ATOM 235 N GLU A 17 -11.756 1.932 6.639 1.00 0.00 N ATOM 236 CA GLU A 17 -10.946 1.042 7.461 1.00 0.00 C ATOM 237 C GLU A 17 -9.665 0.644 6.734 1.00 0.00 C ATOM 238 O GLU A 17 -8.574 0.705 7.300 1.00 0.00 O ATOM 239 CB GLU A 17 -11.743 -0.210 7.835 1.00 0.00 C ATOM 240 CG GLU A 17 -11.078 -1.057 8.907 1.00 0.00 C ATOM 241 CD GLU A 17 -11.727 -2.419 9.059 1.00 0.00 C ATOM 242 OE1 GLU A 17 -12.974 -2.483 9.083 1.00 0.00 O ATOM 243 OE2 GLU A 17 -10.987 -3.421 9.156 1.00 0.00 O ATOM 0 H GLU A 17 -12.702 1.596 6.459 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.675 1.577 8.371 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.732 0.089 8.182 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -11.889 -0.818 6.942 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.024 -1.186 8.661 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -11.121 -0.530 9.860 1.00 0.00 H new ATOM 250 N GLN A 18 -9.807 0.237 5.477 1.00 0.00 N ATOM 251 CA GLN A 18 -8.662 -0.172 4.672 1.00 0.00 C ATOM 252 C GLN A 18 -7.618 0.938 4.608 1.00 0.00 C ATOM 253 O GLN A 18 -6.452 0.727 4.944 1.00 0.00 O ATOM 254 CB GLN A 18 -9.113 -0.546 3.259 1.00 0.00 C ATOM 255 CG GLN A 18 -9.630 -1.971 3.143 1.00 0.00 C ATOM 256 CD GLN A 18 -10.396 -2.211 1.856 1.00 0.00 C ATOM 257 OE1 GLN A 18 -10.336 -1.406 0.926 1.00 0.00 O ATOM 258 NE2 GLN A 18 -11.120 -3.321 1.796 1.00 0.00 N ATOM 0 H GLN A 18 -10.704 0.182 4.994 1.00 0.00 H new ATOM 0 HA GLN A 18 -8.210 -1.044 5.144 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.896 0.143 2.942 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -8.276 -0.415 2.573 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -8.790 -2.664 3.196 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.277 -2.189 3.993 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.141 -3.960 2.591 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.656 -3.535 0.955 1.00 0.00 H new ATOM 267 N LEU A 19 -8.043 2.119 4.175 1.00 0.00 N ATOM 268 CA LEU A 19 -7.144 3.263 4.066 1.00 0.00 C ATOM 269 C LEU A 19 -6.531 3.604 5.421 1.00 0.00 C ATOM 270 O LEU A 19 -5.329 3.847 5.525 1.00 0.00 O ATOM 271 CB LEU A 19 -7.894 4.476 3.513 1.00 0.00 C ATOM 272 CG LEU A 19 -8.169 4.466 2.009 1.00 0.00 C ATOM 273 CD1 LEU A 19 -9.332 5.387 1.673 1.00 0.00 C ATOM 274 CD2 LEU A 19 -6.923 4.874 1.236 1.00 0.00 C ATOM 0 H LEU A 19 -9.005 2.310 3.893 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.340 2.998 3.380 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.847 4.558 4.036 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.321 5.372 3.751 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.439 3.452 1.715 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.513 5.367 0.598 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.226 5.051 2.198 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -9.091 6.404 1.982 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.137 4.861 0.167 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.623 5.879 1.534 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.115 4.175 1.452 1.00 0.00 H new ATOM 286 N GLU A 20 -7.366 3.618 6.456 1.00 0.00 N ATOM 287 CA GLU A 20 -6.905 3.928 7.804 1.00 0.00 C ATOM 288 C GLU A 20 -5.783 2.984 8.226 1.00 0.00 C ATOM 289 O GLU A 20 -4.731 3.422 8.691 1.00 0.00 O ATOM 290 CB GLU A 20 -8.065 3.835 8.797 1.00 0.00 C ATOM 291 CG GLU A 20 -7.795 4.540 10.116 1.00 0.00 C ATOM 292 CD GLU A 20 -9.036 4.660 10.979 1.00 0.00 C ATOM 293 OE1 GLU A 20 -9.982 5.361 10.563 1.00 0.00 O ATOM 294 OE2 GLU A 20 -9.061 4.052 12.069 1.00 0.00 O ATOM 0 H GLU A 20 -8.364 3.418 6.386 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.518 4.947 7.803 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.957 4.264 8.341 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.281 2.785 8.993 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.027 3.994 10.665 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.398 5.535 9.917 1.00 0.00 H new ATOM 301 N ALA A 21 -6.016 1.686 8.060 1.00 0.00 N ATOM 302 CA ALA A 21 -5.025 0.680 8.422 1.00 0.00 C ATOM 303 C ALA A 21 -3.764 0.821 7.575 1.00 0.00 C ATOM 304 O ALA A 21 -2.658 0.935 8.105 1.00 0.00 O ATOM 305 CB ALA A 21 -5.611 -0.716 8.270 1.00 0.00 C ATOM 0 H ALA A 21 -6.882 1.307 7.677 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.750 0.836 9.465 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.860 -1.457 8.544 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.478 -0.820 8.922 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.915 -0.872 7.235 1.00 0.00 H new ATOM 311 N LEU A 22 -3.938 0.812 6.258 1.00 0.00 N ATOM 312 CA LEU A 22 -2.813 0.939 5.337 1.00 0.00 C ATOM 313 C LEU A 22 -1.994 2.187 5.647 1.00 0.00 C ATOM 314 O LEU A 22 -0.764 2.153 5.632 1.00 0.00 O ATOM 315 CB LEU A 22 -3.314 0.989 3.893 1.00 0.00 C ATOM 316 CG LEU A 22 -4.034 -0.262 3.388 1.00 0.00 C ATOM 317 CD1 LEU A 22 -4.726 0.018 2.064 1.00 0.00 C ATOM 318 CD2 LEU A 22 -3.055 -1.419 3.246 1.00 0.00 C ATOM 0 H LEU A 22 -4.846 0.718 5.804 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.172 0.066 5.462 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.990 1.838 3.794 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.462 1.182 3.241 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.793 -0.541 4.119 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.233 -0.884 1.720 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.456 0.816 2.197 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.986 0.323 1.324 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.584 -2.301 2.886 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.273 -1.149 2.536 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.605 -1.636 4.215 1.00 0.00 H new ATOM 330 N GLU A 23 -2.685 3.287 5.930 1.00 0.00 N ATOM 331 CA GLU A 23 -2.020 4.546 6.245 1.00 0.00 C ATOM 332 C GLU A 23 -1.366 4.487 7.623 1.00 0.00 C ATOM 333 O GLU A 23 -0.253 4.974 7.815 1.00 0.00 O ATOM 334 CB GLU A 23 -3.020 5.704 6.193 1.00 0.00 C ATOM 335 CG GLU A 23 -3.132 6.349 4.822 1.00 0.00 C ATOM 336 CD GLU A 23 -4.144 7.478 4.790 1.00 0.00 C ATOM 337 OE1 GLU A 23 -5.210 7.338 5.424 1.00 0.00 O ATOM 338 OE2 GLU A 23 -3.868 8.502 4.130 1.00 0.00 O ATOM 0 H GLU A 23 -3.704 3.332 5.948 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.242 4.712 5.499 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.002 5.339 6.495 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.724 6.462 6.919 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.156 6.732 4.524 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.414 5.592 4.090 1.00 0.00 H new ATOM 345 N ASN A 24 -2.067 3.885 8.578 1.00 0.00 N ATOM 346 CA ASN A 24 -1.557 3.762 9.939 1.00 0.00 C ATOM 347 C ASN A 24 -0.282 2.924 9.968 1.00 0.00 C ATOM 348 O ASN A 24 0.605 3.151 10.791 1.00 0.00 O ATOM 349 CB ASN A 24 -2.615 3.135 10.848 1.00 0.00 C ATOM 350 CG ASN A 24 -3.518 4.172 11.486 1.00 0.00 C ATOM 351 OD1 ASN A 24 -4.823 3.927 11.443 1.00 0.00 O flip ATOM 352 ND2 ASN A 24 -3.048 5.182 12.011 1.00 0.00 N flip ATOM 0 H ASN A 24 -2.990 3.475 8.435 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.322 4.762 10.304 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.220 2.437 10.269 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.122 2.557 11.629 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.039 5.329 12.021 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.668 5.871 12.436 1.00 0.00 H new ATOM 359 N LEU A 25 -0.199 1.954 9.064 1.00 0.00 N ATOM 360 CA LEU A 25 0.967 1.081 8.984 1.00 0.00 C ATOM 361 C LEU A 25 2.068 1.717 8.141 1.00 0.00 C ATOM 362 O LEU A 25 3.220 1.802 8.567 1.00 0.00 O ATOM 363 CB LEU A 25 0.575 -0.274 8.393 1.00 0.00 C ATOM 364 CG LEU A 25 1.730 -1.202 8.015 1.00 0.00 C ATOM 365 CD1 LEU A 25 2.358 -1.807 9.262 1.00 0.00 C ATOM 366 CD2 LEU A 25 1.250 -2.296 7.073 1.00 0.00 C ATOM 0 H LEU A 25 -0.925 1.752 8.376 1.00 0.00 H new ATOM 0 HA LEU A 25 1.349 0.933 9.994 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.060 -0.791 9.112 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.029 -0.098 7.503 1.00 0.00 H new ATOM 0 HG LEU A 25 2.489 -0.614 7.499 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.178 -2.465 8.974 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.739 -1.010 9.901 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.607 -2.380 9.806 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.086 -2.947 6.815 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.472 -2.882 7.562 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.848 -1.845 6.166 1.00 0.00 H new ATOM 378 N PHE A 26 1.704 2.164 6.943 1.00 0.00 N ATOM 379 CA PHE A 26 2.660 2.794 6.040 1.00 0.00 C ATOM 380 C PHE A 26 3.304 4.013 6.694 1.00 0.00 C ATOM 381 O PHE A 26 4.439 4.372 6.380 1.00 0.00 O ATOM 382 CB PHE A 26 1.970 3.205 4.738 1.00 0.00 C ATOM 383 CG PHE A 26 2.851 4.000 3.818 1.00 0.00 C ATOM 384 CD1 PHE A 26 4.001 3.441 3.283 1.00 0.00 C ATOM 385 CD2 PHE A 26 2.529 5.306 3.486 1.00 0.00 C ATOM 386 CE1 PHE A 26 4.813 4.171 2.437 1.00 0.00 C ATOM 387 CE2 PHE A 26 3.338 6.041 2.639 1.00 0.00 C ATOM 388 CZ PHE A 26 4.481 5.472 2.113 1.00 0.00 C ATOM 0 H PHE A 26 0.755 2.102 6.576 1.00 0.00 H new ATOM 0 HA PHE A 26 3.442 2.068 5.815 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.630 2.309 4.218 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.083 3.792 4.976 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.265 2.423 3.530 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.635 5.755 3.894 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.708 3.724 2.029 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.076 7.059 2.389 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.114 6.043 1.450 1.00 0.00 H new ATOM 398 N GLN A 27 2.571 4.646 7.605 1.00 0.00 N ATOM 399 CA GLN A 27 3.069 5.825 8.302 1.00 0.00 C ATOM 400 C GLN A 27 4.183 5.452 9.275 1.00 0.00 C ATOM 401 O GLN A 27 5.233 6.092 9.305 1.00 0.00 O ATOM 402 CB GLN A 27 1.931 6.519 9.052 1.00 0.00 C ATOM 403 CG GLN A 27 1.053 7.383 8.162 1.00 0.00 C ATOM 404 CD GLN A 27 1.709 8.701 7.797 1.00 0.00 C ATOM 405 OE1 GLN A 27 1.934 9.554 8.656 1.00 0.00 O ATOM 406 NE2 GLN A 27 2.021 8.873 6.518 1.00 0.00 N ATOM 0 H GLN A 27 1.630 4.361 7.877 1.00 0.00 H new ATOM 0 HA GLN A 27 3.476 6.511 7.559 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.312 5.763 9.535 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.353 7.139 9.843 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.816 6.835 7.250 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.109 7.580 8.670 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.816 8.139 5.840 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.466 9.739 6.213 1.00 0.00 H new ATOM 415 N GLU A 28 3.945 4.413 10.069 1.00 0.00 N ATOM 416 CA GLU A 28 4.928 3.956 11.044 1.00 0.00 C ATOM 417 C GLU A 28 6.107 3.278 10.351 1.00 0.00 C ATOM 418 O GLU A 28 7.254 3.409 10.781 1.00 0.00 O ATOM 419 CB GLU A 28 4.282 2.989 12.038 1.00 0.00 C ATOM 420 CG GLU A 28 3.515 1.857 11.376 1.00 0.00 C ATOM 421 CD GLU A 28 2.982 0.850 12.377 1.00 0.00 C ATOM 422 OE1 GLU A 28 3.731 -0.081 12.739 1.00 0.00 O ATOM 423 OE2 GLU A 28 1.815 0.994 12.797 1.00 0.00 O ATOM 0 H GLU A 28 3.080 3.872 10.056 1.00 0.00 H new ATOM 0 HA GLU A 28 5.298 4.827 11.584 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.057 2.566 12.677 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.604 3.546 12.685 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.684 2.271 10.805 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.167 1.348 10.666 1.00 0.00 H new ATOM 430 N THR A 29 5.816 2.553 9.276 1.00 0.00 N ATOM 431 CA THR A 29 6.850 1.852 8.524 1.00 0.00 C ATOM 432 C THR A 29 6.620 1.981 7.022 1.00 0.00 C ATOM 433 O THR A 29 5.513 1.758 6.532 1.00 0.00 O ATOM 434 CB THR A 29 6.903 0.359 8.898 1.00 0.00 C ATOM 435 OG1 THR A 29 8.144 -0.210 8.467 1.00 0.00 O ATOM 436 CG2 THR A 29 5.745 -0.398 8.266 1.00 0.00 C ATOM 0 H THR A 29 4.873 2.436 8.906 1.00 0.00 H new ATOM 0 HA THR A 29 7.801 2.317 8.785 1.00 0.00 H new ATOM 0 HB THR A 29 6.823 0.275 9.982 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.171 -1.159 8.710 1.00 0.00 H new ATOM 0 HG21 THR A 29 5.803 -1.450 8.544 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.802 0.019 8.619 1.00 0.00 H new ATOM 0 HG23 THR A 29 5.799 -0.306 7.181 1.00 0.00 H new ATOM 444 N LYS A 30 7.673 2.341 6.296 1.00 0.00 N ATOM 445 CA LYS A 30 7.587 2.497 4.849 1.00 0.00 C ATOM 446 C LYS A 30 7.418 1.145 4.165 1.00 0.00 C ATOM 447 O LYS A 30 6.611 1.000 3.246 1.00 0.00 O ATOM 448 CB LYS A 30 8.840 3.197 4.316 1.00 0.00 C ATOM 449 CG LYS A 30 8.826 4.703 4.514 1.00 0.00 C ATOM 450 CD LYS A 30 8.194 5.415 3.330 1.00 0.00 C ATOM 451 CE LYS A 30 7.825 6.850 3.675 1.00 0.00 C ATOM 452 NZ LYS A 30 6.554 6.926 4.446 1.00 0.00 N ATOM 0 H LYS A 30 8.596 2.530 6.686 1.00 0.00 H new ATOM 0 HA LYS A 30 6.713 3.109 4.626 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.717 2.782 4.813 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.943 2.980 3.253 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.275 4.946 5.422 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.846 5.062 4.654 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.886 5.409 2.488 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.302 4.875 3.013 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.629 7.302 4.255 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.728 7.431 2.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.338 7.920 4.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.781 6.518 3.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.654 6.393 5.334 1.00 0.00 H new ATOM 466 N TYR A 31 8.181 0.157 4.619 1.00 0.00 N ATOM 467 CA TYR A 31 8.115 -1.183 4.050 1.00 0.00 C ATOM 468 C TYR A 31 7.871 -2.225 5.137 1.00 0.00 C ATOM 469 O TYR A 31 8.776 -2.614 5.876 1.00 0.00 O ATOM 470 CB TYR A 31 9.409 -1.506 3.300 1.00 0.00 C ATOM 471 CG TYR A 31 9.630 -0.646 2.076 1.00 0.00 C ATOM 472 CD1 TYR A 31 9.859 0.719 2.194 1.00 0.00 C ATOM 473 CD2 TYR A 31 9.612 -1.200 0.802 1.00 0.00 C ATOM 474 CE1 TYR A 31 10.061 1.508 1.078 1.00 0.00 C ATOM 475 CE2 TYR A 31 9.814 -0.419 -0.319 1.00 0.00 C ATOM 476 CZ TYR A 31 10.038 0.934 -0.176 1.00 0.00 C ATOM 477 OH TYR A 31 10.240 1.717 -1.290 1.00 0.00 O ATOM 0 H TYR A 31 8.853 0.259 5.380 1.00 0.00 H new ATOM 0 HA TYR A 31 7.280 -1.212 3.350 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.253 -1.382 3.978 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.393 -2.554 3.000 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.879 1.171 3.175 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.437 -2.259 0.686 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.236 2.568 1.187 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.797 -0.866 -1.302 1.00 0.00 H new ATOM 0 HH TYR A 31 10.194 1.159 -2.095 1.00 0.00 H new ATOM 487 N PRO A 32 6.616 -2.691 5.237 1.00 0.00 N ATOM 488 CA PRO A 32 6.222 -3.695 6.230 1.00 0.00 C ATOM 489 C PRO A 32 6.812 -5.069 5.930 1.00 0.00 C ATOM 490 O PRO A 32 7.530 -5.245 4.946 1.00 0.00 O ATOM 491 CB PRO A 32 4.696 -3.730 6.111 1.00 0.00 C ATOM 492 CG PRO A 32 4.413 -3.271 4.722 1.00 0.00 C ATOM 493 CD PRO A 32 5.487 -2.272 4.390 1.00 0.00 C ATOM 0 HA PRO A 32 6.580 -3.444 7.229 1.00 0.00 H new ATOM 0 HB2 PRO A 32 4.309 -4.734 6.283 1.00 0.00 H new ATOM 0 HB3 PRO A 32 4.227 -3.077 6.847 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.429 -4.108 4.024 1.00 0.00 H new ATOM 0 HG3 PRO A 32 3.424 -2.818 4.654 1.00 0.00 H new ATOM 0 HD2 PRO A 32 5.747 -2.298 3.332 1.00 0.00 H new ATOM 0 HD3 PRO A 32 5.172 -1.253 4.616 1.00 0.00 H new ATOM 501 N ASP A 33 6.503 -6.038 6.784 1.00 0.00 N ATOM 502 CA ASP A 33 7.002 -7.398 6.610 1.00 0.00 C ATOM 503 C ASP A 33 5.872 -8.345 6.219 1.00 0.00 C ATOM 504 O ASP A 33 4.696 -7.985 6.280 1.00 0.00 O ATOM 505 CB ASP A 33 7.672 -7.887 7.894 1.00 0.00 C ATOM 506 CG ASP A 33 8.881 -7.052 8.270 1.00 0.00 C ATOM 507 OD1 ASP A 33 8.741 -5.815 8.364 1.00 0.00 O ATOM 508 OD2 ASP A 33 9.967 -7.635 8.471 1.00 0.00 O ATOM 0 H ASP A 33 5.910 -5.908 7.603 1.00 0.00 H new ATOM 0 HA ASP A 33 7.739 -7.388 5.807 1.00 0.00 H new ATOM 0 HB2 ASP A 33 6.949 -7.863 8.710 1.00 0.00 H new ATOM 0 HB3 ASP A 33 7.976 -8.926 7.769 1.00 0.00 H new ATOM 513 N VAL A 34 6.236 -9.558 5.816 1.00 0.00 N ATOM 514 CA VAL A 34 5.253 -10.558 5.415 1.00 0.00 C ATOM 515 C VAL A 34 4.335 -10.923 6.576 1.00 0.00 C ATOM 516 O VAL A 34 3.169 -11.258 6.377 1.00 0.00 O ATOM 517 CB VAL A 34 5.934 -11.836 4.891 1.00 0.00 C ATOM 518 CG1 VAL A 34 6.918 -12.376 5.918 1.00 0.00 C ATOM 519 CG2 VAL A 34 4.893 -12.886 4.535 1.00 0.00 C ATOM 0 H VAL A 34 7.205 -9.872 5.758 1.00 0.00 H new ATOM 0 HA VAL A 34 4.661 -10.116 4.613 1.00 0.00 H new ATOM 0 HB VAL A 34 6.489 -11.587 3.987 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.390 -13.279 5.530 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.682 -11.625 6.119 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.388 -12.611 6.841 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.392 -13.782 4.166 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.309 -13.134 5.421 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.231 -12.495 3.762 1.00 0.00 H new ATOM 529 N GLY A 35 4.871 -10.855 7.791 1.00 0.00 N ATOM 530 CA GLY A 35 4.086 -11.181 8.967 1.00 0.00 C ATOM 531 C GLY A 35 2.999 -10.160 9.240 1.00 0.00 C ATOM 532 O GLY A 35 1.901 -10.511 9.674 1.00 0.00 O ATOM 0 H GLY A 35 5.835 -10.580 7.982 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.633 -12.164 8.836 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.745 -11.246 9.833 1.00 0.00 H new ATOM 536 N THR A 36 3.303 -8.891 8.986 1.00 0.00 N ATOM 537 CA THR A 36 2.345 -7.816 9.209 1.00 0.00 C ATOM 538 C THR A 36 1.323 -7.747 8.080 1.00 0.00 C ATOM 539 O THR A 36 0.138 -7.510 8.317 1.00 0.00 O ATOM 540 CB THR A 36 3.050 -6.452 9.332 1.00 0.00 C ATOM 541 OG1 THR A 36 4.050 -6.507 10.355 1.00 0.00 O ATOM 542 CG2 THR A 36 2.049 -5.352 9.653 1.00 0.00 C ATOM 0 H THR A 36 4.206 -8.583 8.625 1.00 0.00 H new ATOM 0 HA THR A 36 1.833 -8.038 10.145 1.00 0.00 H new ATOM 0 HB THR A 36 3.522 -6.225 8.376 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.494 -5.636 10.425 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.570 -4.398 9.735 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.306 -5.292 8.857 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.552 -5.576 10.597 1.00 0.00 H new ATOM 550 N ARG A 37 1.789 -7.957 6.853 1.00 0.00 N ATOM 551 CA ARG A 37 0.914 -7.918 5.687 1.00 0.00 C ATOM 552 C ARG A 37 -0.177 -8.980 5.790 1.00 0.00 C ATOM 553 O ARG A 37 -1.349 -8.707 5.534 1.00 0.00 O ATOM 554 CB ARG A 37 1.725 -8.127 4.407 1.00 0.00 C ATOM 555 CG ARG A 37 2.499 -6.895 3.968 1.00 0.00 C ATOM 556 CD ARG A 37 2.791 -6.923 2.476 1.00 0.00 C ATOM 557 NE ARG A 37 3.896 -7.821 2.152 1.00 0.00 N ATOM 558 CZ ARG A 37 5.176 -7.481 2.261 1.00 0.00 C ATOM 559 NH1 ARG A 37 5.510 -6.270 2.685 1.00 0.00 N ATOM 560 NH2 ARG A 37 6.124 -8.354 1.947 1.00 0.00 N ATOM 0 H ARG A 37 2.767 -8.156 6.641 1.00 0.00 H new ATOM 0 HA ARG A 37 0.440 -6.937 5.652 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.424 -8.949 4.560 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.051 -8.427 3.605 1.00 0.00 H new ATOM 0 HG2 ARG A 37 1.928 -5.999 4.211 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.436 -6.836 4.522 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.897 -7.239 1.937 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.030 -5.916 2.134 1.00 0.00 H new ATOM 0 HE ARG A 37 3.673 -8.761 1.824 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.784 -5.597 2.929 1.00 0.00 H new ATOM 0 HH12 ARG A 37 6.493 -6.012 2.768 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.871 -9.287 1.622 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.106 -8.092 2.031 1.00 0.00 H new ATOM 574 N GLU A 38 0.219 -10.193 6.167 1.00 0.00 N ATOM 575 CA GLU A 38 -0.726 -11.296 6.302 1.00 0.00 C ATOM 576 C GLU A 38 -1.849 -10.935 7.270 1.00 0.00 C ATOM 577 O GLU A 38 -3.028 -11.017 6.926 1.00 0.00 O ATOM 578 CB GLU A 38 -0.006 -12.556 6.786 1.00 0.00 C ATOM 579 CG GLU A 38 0.742 -13.290 5.686 1.00 0.00 C ATOM 580 CD GLU A 38 -0.120 -14.317 4.978 1.00 0.00 C ATOM 581 OE1 GLU A 38 -1.112 -14.775 5.583 1.00 0.00 O ATOM 582 OE2 GLU A 38 0.196 -14.662 3.821 1.00 0.00 O ATOM 0 H GLU A 38 1.186 -10.436 6.384 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.163 -11.489 5.322 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.698 -12.283 7.572 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.735 -13.232 7.232 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.111 -12.567 4.958 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.614 -13.786 6.113 1.00 0.00 H new ATOM 589 N GLN A 39 -1.473 -10.535 8.480 1.00 0.00 N ATOM 590 CA GLN A 39 -2.449 -10.163 9.498 1.00 0.00 C ATOM 591 C GLN A 39 -3.269 -8.957 9.051 1.00 0.00 C ATOM 592 O GLN A 39 -4.500 -8.996 9.052 1.00 0.00 O ATOM 593 CB GLN A 39 -1.745 -9.854 10.821 1.00 0.00 C ATOM 594 CG GLN A 39 -1.573 -11.070 11.717 1.00 0.00 C ATOM 595 CD GLN A 39 -2.835 -11.413 12.483 1.00 0.00 C ATOM 596 OE1 GLN A 39 -3.407 -10.567 13.172 1.00 0.00 O ATOM 597 NE2 GLN A 39 -3.278 -12.659 12.368 1.00 0.00 N ATOM 0 H GLN A 39 -0.501 -10.460 8.780 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.125 -11.006 9.642 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.765 -9.427 10.610 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.315 -9.095 11.358 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.277 -11.925 11.109 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.763 -10.885 12.423 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.773 -13.328 11.787 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.123 -12.947 12.861 1.00 0.00 H new ATOM 606 N LEU A 40 -2.579 -7.887 8.671 1.00 0.00 N ATOM 607 CA LEU A 40 -3.244 -6.669 8.221 1.00 0.00 C ATOM 608 C LEU A 40 -4.266 -6.977 7.132 1.00 0.00 C ATOM 609 O LEU A 40 -5.391 -6.478 7.163 1.00 0.00 O ATOM 610 CB LEU A 40 -2.214 -5.665 7.702 1.00 0.00 C ATOM 611 CG LEU A 40 -2.734 -4.255 7.421 1.00 0.00 C ATOM 612 CD1 LEU A 40 -2.626 -3.388 8.666 1.00 0.00 C ATOM 613 CD2 LEU A 40 -1.972 -3.626 6.264 1.00 0.00 C ATOM 0 H LEU A 40 -1.560 -7.838 8.666 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.769 -6.235 9.072 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.406 -5.594 8.430 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.781 -6.061 6.783 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.785 -4.326 7.142 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -3.001 -2.388 8.447 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -3.217 -3.829 9.469 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.583 -3.325 8.976 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.356 -2.623 6.078 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.913 -3.569 6.514 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -2.101 -4.235 5.369 1.00 0.00 H new ATOM 625 N ALA A 41 -3.867 -7.802 6.169 1.00 0.00 N ATOM 626 CA ALA A 41 -4.749 -8.180 5.072 1.00 0.00 C ATOM 627 C ALA A 41 -6.098 -8.665 5.594 1.00 0.00 C ATOM 628 O ALA A 41 -7.134 -8.059 5.322 1.00 0.00 O ATOM 629 CB ALA A 41 -4.096 -9.253 4.215 1.00 0.00 C ATOM 0 H ALA A 41 -2.938 -8.221 6.127 1.00 0.00 H new ATOM 0 HA ALA A 41 -4.923 -7.296 4.458 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.766 -9.525 3.400 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.161 -8.872 3.804 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.892 -10.132 4.826 1.00 0.00 H new ATOM 635 N ARG A 42 -6.076 -9.762 6.345 1.00 0.00 N ATOM 636 CA ARG A 42 -7.298 -10.329 6.903 1.00 0.00 C ATOM 637 C ARG A 42 -8.052 -9.291 7.727 1.00 0.00 C ATOM 638 O ARG A 42 -9.281 -9.317 7.805 1.00 0.00 O ATOM 639 CB ARG A 42 -6.970 -11.545 7.771 1.00 0.00 C ATOM 640 CG ARG A 42 -6.712 -12.813 6.972 1.00 0.00 C ATOM 641 CD ARG A 42 -6.911 -14.057 7.823 1.00 0.00 C ATOM 642 NE ARG A 42 -5.935 -14.141 8.906 1.00 0.00 N ATOM 643 CZ ARG A 42 -5.700 -15.250 9.599 1.00 0.00 C ATOM 644 NH1 ARG A 42 -6.367 -16.362 9.323 1.00 0.00 N ATOM 645 NH2 ARG A 42 -4.796 -15.247 10.571 1.00 0.00 N ATOM 0 H ARG A 42 -5.226 -10.275 6.581 1.00 0.00 H new ATOM 0 HA ARG A 42 -7.935 -10.642 6.076 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -6.091 -11.322 8.376 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -7.796 -11.722 8.460 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -7.383 -12.847 6.114 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.695 -12.797 6.581 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -7.917 -14.053 8.242 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -6.831 -14.943 7.194 1.00 0.00 H new ATOM 0 HE ARG A 42 -5.405 -13.303 9.143 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -7.063 -16.368 8.577 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -6.185 -17.212 9.857 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -4.281 -14.393 10.786 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -4.616 -16.099 11.103 1.00 0.00 H new ATOM 659 N LYS A 43 -7.309 -8.377 8.342 1.00 0.00 N ATOM 660 CA LYS A 43 -7.906 -7.328 9.161 1.00 0.00 C ATOM 661 C LYS A 43 -8.665 -6.328 8.295 1.00 0.00 C ATOM 662 O LYS A 43 -9.756 -5.884 8.653 1.00 0.00 O ATOM 663 CB LYS A 43 -6.826 -6.605 9.967 1.00 0.00 C ATOM 664 CG LYS A 43 -7.308 -5.316 10.610 1.00 0.00 C ATOM 665 CD LYS A 43 -8.353 -5.583 11.679 1.00 0.00 C ATOM 666 CE LYS A 43 -8.408 -4.456 12.699 1.00 0.00 C ATOM 667 NZ LYS A 43 -9.592 -4.576 13.595 1.00 0.00 N ATOM 0 H LYS A 43 -6.291 -8.341 8.289 1.00 0.00 H new ATOM 0 HA LYS A 43 -8.611 -7.795 9.848 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -6.456 -7.273 10.745 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -5.984 -6.382 9.312 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.461 -4.790 11.051 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -7.727 -4.662 9.846 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -9.331 -5.700 11.212 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -8.126 -6.522 12.184 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -7.497 -4.463 13.298 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.441 -3.498 12.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -9.593 -3.790 14.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -10.462 -4.544 13.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -9.548 -5.479 14.109 1.00 0.00 H new ATOM 681 N VAL A 44 -8.081 -5.978 7.153 1.00 0.00 N ATOM 682 CA VAL A 44 -8.704 -5.032 6.234 1.00 0.00 C ATOM 683 C VAL A 44 -9.489 -5.757 5.147 1.00 0.00 C ATOM 684 O VAL A 44 -10.008 -5.134 4.221 1.00 0.00 O ATOM 685 CB VAL A 44 -7.655 -4.120 5.572 1.00 0.00 C ATOM 686 CG1 VAL A 44 -6.920 -3.300 6.622 1.00 0.00 C ATOM 687 CG2 VAL A 44 -6.677 -4.944 4.747 1.00 0.00 C ATOM 0 H VAL A 44 -7.178 -6.335 6.842 1.00 0.00 H new ATOM 0 HA VAL A 44 -9.387 -4.420 6.824 1.00 0.00 H new ATOM 0 HB VAL A 44 -8.170 -3.431 4.902 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -6.183 -2.662 6.135 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -7.634 -2.681 7.165 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -6.416 -3.969 7.319 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -5.943 -4.283 4.286 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -6.167 -5.658 5.394 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -7.220 -5.482 3.969 1.00 0.00 H new ATOM 697 N HIS A 45 -9.573 -7.079 5.267 1.00 0.00 N ATOM 698 CA HIS A 45 -10.297 -7.890 4.295 1.00 0.00 C ATOM 699 C HIS A 45 -9.690 -7.740 2.903 1.00 0.00 C ATOM 700 O HIS A 45 -10.408 -7.567 1.917 1.00 0.00 O ATOM 701 CB HIS A 45 -11.773 -7.493 4.266 1.00 0.00 C ATOM 702 CG HIS A 45 -12.532 -7.918 5.485 1.00 0.00 C ATOM 703 ND1 HIS A 45 -13.210 -9.116 5.570 1.00 0.00 N ATOM 704 CD2 HIS A 45 -12.715 -7.298 6.674 1.00 0.00 C ATOM 705 CE1 HIS A 45 -13.780 -9.213 6.758 1.00 0.00 C ATOM 706 NE2 HIS A 45 -13.494 -8.124 7.448 1.00 0.00 N ATOM 0 H HIS A 45 -9.149 -7.610 6.027 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.216 -8.934 4.597 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -11.848 -6.411 4.161 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.241 -7.932 3.385 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -12.322 -6.334 6.961 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -14.378 -10.042 7.106 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -13.801 -7.928 8.401 1.00 0.00 H new ATOM 715 N LEU A 46 -8.366 -7.805 2.830 1.00 0.00 N ATOM 716 CA LEU A 46 -7.662 -7.676 1.559 1.00 0.00 C ATOM 717 C LEU A 46 -6.614 -8.774 1.402 1.00 0.00 C ATOM 718 O LEU A 46 -6.391 -9.568 2.316 1.00 0.00 O ATOM 719 CB LEU A 46 -6.996 -6.302 1.459 1.00 0.00 C ATOM 720 CG LEU A 46 -7.936 -5.097 1.504 1.00 0.00 C ATOM 721 CD1 LEU A 46 -7.141 -3.804 1.600 1.00 0.00 C ATOM 722 CD2 LEU A 46 -8.840 -5.079 0.280 1.00 0.00 C ATOM 0 H LEU A 46 -7.757 -7.946 3.636 1.00 0.00 H new ATOM 0 HA LEU A 46 -8.392 -7.779 0.756 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -6.278 -6.208 2.274 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.430 -6.262 0.529 1.00 0.00 H new ATOM 0 HG LEU A 46 -8.562 -5.182 2.392 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -7.826 -2.957 1.631 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.537 -3.815 2.507 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.490 -3.712 0.731 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.502 -4.214 0.329 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.230 -5.018 -0.622 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.436 -5.991 0.254 1.00 0.00 H new ATOM 734 N ARG A 47 -5.973 -8.811 0.239 1.00 0.00 N ATOM 735 CA ARG A 47 -4.948 -9.810 -0.037 1.00 0.00 C ATOM 736 C ARG A 47 -3.555 -9.250 0.235 1.00 0.00 C ATOM 737 O ARG A 47 -3.278 -8.085 -0.049 1.00 0.00 O ATOM 738 CB ARG A 47 -5.044 -10.283 -1.489 1.00 0.00 C ATOM 739 CG ARG A 47 -6.161 -11.284 -1.731 1.00 0.00 C ATOM 740 CD ARG A 47 -5.700 -12.709 -1.465 1.00 0.00 C ATOM 741 NE ARG A 47 -6.780 -13.676 -1.641 1.00 0.00 N ATOM 742 CZ ARG A 47 -6.601 -14.992 -1.605 1.00 0.00 C ATOM 743 NH1 ARG A 47 -5.391 -15.494 -1.401 1.00 0.00 N ATOM 744 NH2 ARG A 47 -7.634 -15.808 -1.772 1.00 0.00 N ATOM 0 H ARG A 47 -6.145 -8.161 -0.528 1.00 0.00 H new ATOM 0 HA ARG A 47 -5.116 -10.658 0.627 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -5.197 -9.418 -2.135 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.095 -10.734 -1.779 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -7.008 -11.048 -1.087 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -6.510 -11.200 -2.760 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -4.879 -12.956 -2.138 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.311 -12.781 -0.449 1.00 0.00 H new ATOM 0 HE ARG A 47 -7.723 -13.322 -1.800 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -4.595 -14.870 -1.271 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -5.256 -16.505 -1.374 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -8.566 -15.425 -1.928 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -7.496 -16.818 -1.744 1.00 0.00 H new ATOM 758 N GLU A 48 -2.684 -10.088 0.789 1.00 0.00 N ATOM 759 CA GLU A 48 -1.321 -9.675 1.101 1.00 0.00 C ATOM 760 C GLU A 48 -0.724 -8.859 -0.043 1.00 0.00 C ATOM 761 O GLU A 48 -0.100 -7.822 0.182 1.00 0.00 O ATOM 762 CB GLU A 48 -0.445 -10.898 1.380 1.00 0.00 C ATOM 763 CG GLU A 48 -0.779 -11.601 2.685 1.00 0.00 C ATOM 764 CD GLU A 48 -1.962 -12.540 2.555 1.00 0.00 C ATOM 765 OE1 GLU A 48 -1.817 -13.592 1.898 1.00 0.00 O ATOM 766 OE2 GLU A 48 -3.035 -12.223 3.111 1.00 0.00 O ATOM 0 H GLU A 48 -2.898 -11.056 1.031 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.354 -9.049 1.993 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.552 -11.606 0.558 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.600 -10.589 1.401 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.091 -12.163 3.023 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -0.994 -10.855 3.450 1.00 0.00 H new ATOM 773 N GLU A 49 -0.921 -9.335 -1.268 1.00 0.00 N ATOM 774 CA GLU A 49 -0.402 -8.651 -2.446 1.00 0.00 C ATOM 775 C GLU A 49 -1.037 -7.271 -2.598 1.00 0.00 C ATOM 776 O GLU A 49 -0.341 -6.268 -2.757 1.00 0.00 O ATOM 777 CB GLU A 49 -0.659 -9.484 -3.703 1.00 0.00 C ATOM 778 CG GLU A 49 0.045 -8.953 -4.940 1.00 0.00 C ATOM 779 CD GLU A 49 0.367 -10.045 -5.942 1.00 0.00 C ATOM 780 OE1 GLU A 49 -0.535 -10.852 -6.249 1.00 0.00 O ATOM 781 OE2 GLU A 49 1.520 -10.092 -6.418 1.00 0.00 O ATOM 0 H GLU A 49 -1.436 -10.192 -1.470 1.00 0.00 H new ATOM 0 HA GLU A 49 0.673 -8.525 -2.317 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -0.334 -10.509 -3.522 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.732 -9.519 -3.893 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -0.584 -8.201 -5.417 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.968 -8.454 -4.643 1.00 0.00 H new ATOM 788 N LYS A 50 -2.364 -7.229 -2.548 1.00 0.00 N ATOM 789 CA LYS A 50 -3.095 -5.975 -2.679 1.00 0.00 C ATOM 790 C LYS A 50 -2.612 -4.953 -1.655 1.00 0.00 C ATOM 791 O LYS A 50 -2.365 -3.794 -1.988 1.00 0.00 O ATOM 792 CB LYS A 50 -4.597 -6.215 -2.506 1.00 0.00 C ATOM 793 CG LYS A 50 -5.253 -6.861 -3.714 1.00 0.00 C ATOM 794 CD LYS A 50 -5.523 -5.845 -4.811 1.00 0.00 C ATOM 795 CE LYS A 50 -5.930 -6.523 -6.111 1.00 0.00 C ATOM 796 NZ LYS A 50 -6.574 -5.569 -7.056 1.00 0.00 N ATOM 0 H LYS A 50 -2.955 -8.050 -2.418 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.909 -5.579 -3.677 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.757 -6.849 -1.634 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.087 -5.263 -2.302 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.609 -7.652 -4.099 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -6.189 -7.331 -3.413 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.312 -5.164 -4.492 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -4.630 -5.242 -4.978 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -5.051 -6.963 -6.582 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.618 -7.340 -5.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -6.837 -6.069 -7.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.427 -5.168 -6.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -5.909 -4.803 -7.283 1.00 0.00 H new ATOM 810 N VAL A 51 -2.478 -5.391 -0.407 1.00 0.00 N ATOM 811 CA VAL A 51 -2.021 -4.516 0.666 1.00 0.00 C ATOM 812 C VAL A 51 -0.713 -3.827 0.294 1.00 0.00 C ATOM 813 O VAL A 51 -0.517 -2.648 0.585 1.00 0.00 O ATOM 814 CB VAL A 51 -1.823 -5.294 1.980 1.00 0.00 C ATOM 815 CG1 VAL A 51 -1.269 -4.382 3.063 1.00 0.00 C ATOM 816 CG2 VAL A 51 -3.132 -5.930 2.424 1.00 0.00 C ATOM 0 H VAL A 51 -2.680 -6.347 -0.114 1.00 0.00 H new ATOM 0 HA VAL A 51 -2.796 -3.764 0.812 1.00 0.00 H new ATOM 0 HB VAL A 51 -1.099 -6.090 1.805 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -1.136 -4.950 3.984 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -0.308 -3.979 2.743 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -1.965 -3.562 3.240 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -2.974 -6.476 3.354 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -3.879 -5.152 2.582 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -3.482 -6.618 1.654 1.00 0.00 H new ATOM 826 N GLU A 52 0.180 -4.573 -0.351 1.00 0.00 N ATOM 827 CA GLU A 52 1.470 -4.033 -0.762 1.00 0.00 C ATOM 828 C GLU A 52 1.300 -3.005 -1.877 1.00 0.00 C ATOM 829 O GLU A 52 1.915 -1.939 -1.853 1.00 0.00 O ATOM 830 CB GLU A 52 2.393 -5.160 -1.230 1.00 0.00 C ATOM 831 CG GLU A 52 3.871 -4.827 -1.108 1.00 0.00 C ATOM 832 CD GLU A 52 4.764 -6.010 -1.427 1.00 0.00 C ATOM 833 OE1 GLU A 52 4.970 -6.290 -2.626 1.00 0.00 O ATOM 834 OE2 GLU A 52 5.257 -6.654 -0.478 1.00 0.00 O ATOM 0 H GLU A 52 0.033 -5.551 -0.599 1.00 0.00 H new ATOM 0 HA GLU A 52 1.919 -3.538 0.099 1.00 0.00 H new ATOM 0 HB2 GLU A 52 2.182 -6.057 -0.647 1.00 0.00 H new ATOM 0 HB3 GLU A 52 2.167 -5.395 -2.270 1.00 0.00 H new ATOM 0 HG2 GLU A 52 4.111 -4.004 -1.781 1.00 0.00 H new ATOM 0 HG3 GLU A 52 4.079 -4.482 -0.095 1.00 0.00 H new ATOM 841 N VAL A 53 0.460 -3.333 -2.854 1.00 0.00 N ATOM 842 CA VAL A 53 0.207 -2.439 -3.977 1.00 0.00 C ATOM 843 C VAL A 53 -0.087 -1.022 -3.497 1.00 0.00 C ATOM 844 O VAL A 53 0.511 -0.058 -3.974 1.00 0.00 O ATOM 845 CB VAL A 53 -0.973 -2.935 -4.834 1.00 0.00 C ATOM 846 CG1 VAL A 53 -1.256 -1.961 -5.968 1.00 0.00 C ATOM 847 CG2 VAL A 53 -0.690 -4.328 -5.376 1.00 0.00 C ATOM 0 H VAL A 53 -0.057 -4.212 -2.890 1.00 0.00 H new ATOM 0 HA VAL A 53 1.111 -2.432 -4.586 1.00 0.00 H new ATOM 0 HB VAL A 53 -1.860 -2.989 -4.203 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -2.093 -2.328 -6.563 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.506 -0.984 -5.555 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -0.373 -1.872 -6.600 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -1.534 -4.662 -5.979 1.00 0.00 H new ATOM 0 HG22 VAL A 53 0.209 -4.303 -5.992 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.541 -5.018 -4.546 1.00 0.00 H new ATOM 857 N TRP A 54 -1.012 -0.905 -2.551 1.00 0.00 N ATOM 858 CA TRP A 54 -1.386 0.395 -2.005 1.00 0.00 C ATOM 859 C TRP A 54 -0.150 1.189 -1.596 1.00 0.00 C ATOM 860 O TRP A 54 -0.022 2.369 -1.924 1.00 0.00 O ATOM 861 CB TRP A 54 -2.315 0.218 -0.803 1.00 0.00 C ATOM 862 CG TRP A 54 -2.822 1.515 -0.249 1.00 0.00 C ATOM 863 CD1 TRP A 54 -3.940 2.193 -0.643 1.00 0.00 C ATOM 864 CD2 TRP A 54 -2.229 2.290 0.798 1.00 0.00 C ATOM 865 NE1 TRP A 54 -4.078 3.343 0.096 1.00 0.00 N ATOM 866 CE2 TRP A 54 -3.041 3.425 0.988 1.00 0.00 C ATOM 867 CE3 TRP A 54 -1.092 2.135 1.596 1.00 0.00 C ATOM 868 CZ2 TRP A 54 -2.750 4.398 1.941 1.00 0.00 C ATOM 869 CZ3 TRP A 54 -0.805 3.101 2.541 1.00 0.00 C ATOM 870 CH2 TRP A 54 -1.631 4.220 2.708 1.00 0.00 C ATOM 0 H TRP A 54 -1.517 -1.694 -2.146 1.00 0.00 H new ATOM 0 HA TRP A 54 -1.911 0.951 -2.782 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -3.164 -0.400 -1.096 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -1.784 -0.321 -0.019 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -4.617 1.872 -1.421 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -4.830 4.025 -0.003 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.449 1.275 1.476 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -3.385 5.262 2.070 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.072 2.992 3.162 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.380 4.957 3.457 1.00 0.00 H new ATOM 881 N PHE A 55 0.757 0.535 -0.878 1.00 0.00 N ATOM 882 CA PHE A 55 1.983 1.182 -0.424 1.00 0.00 C ATOM 883 C PHE A 55 2.729 1.818 -1.593 1.00 0.00 C ATOM 884 O PHE A 55 2.927 3.032 -1.632 1.00 0.00 O ATOM 885 CB PHE A 55 2.887 0.169 0.282 1.00 0.00 C ATOM 886 CG PHE A 55 2.603 0.033 1.751 1.00 0.00 C ATOM 887 CD1 PHE A 55 1.358 -0.383 2.193 1.00 0.00 C ATOM 888 CD2 PHE A 55 3.581 0.322 2.689 1.00 0.00 C ATOM 889 CE1 PHE A 55 1.093 -0.509 3.544 1.00 0.00 C ATOM 890 CE2 PHE A 55 3.322 0.197 4.041 1.00 0.00 C ATOM 891 CZ PHE A 55 2.076 -0.218 4.469 1.00 0.00 C ATOM 0 H PHE A 55 0.667 -0.442 -0.598 1.00 0.00 H new ATOM 0 HA PHE A 55 1.710 1.968 0.280 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.770 -0.804 -0.194 1.00 0.00 H new ATOM 0 HB3 PHE A 55 3.927 0.466 0.147 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.585 -0.612 1.474 1.00 0.00 H new ATOM 0 HD2 PHE A 55 4.556 0.649 2.360 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.118 -0.835 3.876 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.093 0.424 4.762 1.00 0.00 H new ATOM 0 HZ PHE A 55 1.871 -0.315 5.525 1.00 0.00 H new ATOM 901 N LYS A 56 3.140 0.988 -2.546 1.00 0.00 N ATOM 902 CA LYS A 56 3.863 1.467 -3.718 1.00 0.00 C ATOM 903 C LYS A 56 3.225 2.737 -4.270 1.00 0.00 C ATOM 904 O LYS A 56 3.877 3.774 -4.378 1.00 0.00 O ATOM 905 CB LYS A 56 3.893 0.386 -4.801 1.00 0.00 C ATOM 906 CG LYS A 56 5.018 -0.620 -4.626 1.00 0.00 C ATOM 907 CD LYS A 56 4.564 -1.833 -3.832 1.00 0.00 C ATOM 908 CE LYS A 56 4.048 -2.935 -4.745 1.00 0.00 C ATOM 909 NZ LYS A 56 4.098 -4.269 -4.085 1.00 0.00 N ATOM 0 H LYS A 56 2.985 -0.020 -2.529 1.00 0.00 H new ATOM 0 HA LYS A 56 4.884 1.697 -3.415 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.940 -0.143 -4.800 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.992 0.863 -5.776 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.378 -0.939 -5.604 1.00 0.00 H new ATOM 0 HG3 LYS A 56 5.857 -0.144 -4.117 1.00 0.00 H new ATOM 0 HD2 LYS A 56 5.395 -2.211 -3.237 1.00 0.00 H new ATOM 0 HD3 LYS A 56 3.780 -1.540 -3.134 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.022 -2.713 -5.039 1.00 0.00 H new ATOM 0 HE3 LYS A 56 4.643 -2.959 -5.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 4.139 -5.014 -4.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 4.943 -4.326 -3.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 3.247 -4.400 -3.502 1.00 0.00 H new ATOM 923 N ASN A 57 1.945 2.648 -4.617 1.00 0.00 N ATOM 924 CA ASN A 57 1.218 3.791 -5.157 1.00 0.00 C ATOM 925 C ASN A 57 1.355 5.005 -4.243 1.00 0.00 C ATOM 926 O ASN A 57 1.705 6.096 -4.691 1.00 0.00 O ATOM 927 CB ASN A 57 -0.260 3.442 -5.341 1.00 0.00 C ATOM 928 CG ASN A 57 -0.545 2.829 -6.699 1.00 0.00 C ATOM 929 OD1 ASN A 57 -0.450 3.499 -7.727 1.00 0.00 O ATOM 930 ND2 ASN A 57 -0.896 1.548 -6.708 1.00 0.00 N ATOM 0 H ASN A 57 1.390 1.796 -4.534 1.00 0.00 H new ATOM 0 HA ASN A 57 1.650 4.038 -6.127 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -0.566 2.746 -4.560 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -0.861 4.343 -5.219 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -1.099 1.081 -7.592 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -0.962 1.031 -5.831 1.00 0.00 H new ATOM 937 N ARG A 58 1.077 4.805 -2.959 1.00 0.00 N ATOM 938 CA ARG A 58 1.169 5.882 -1.981 1.00 0.00 C ATOM 939 C ARG A 58 2.548 6.534 -2.017 1.00 0.00 C ATOM 940 O ARG A 58 2.667 7.754 -2.132 1.00 0.00 O ATOM 941 CB ARG A 58 0.882 5.350 -0.576 1.00 0.00 C ATOM 942 CG ARG A 58 -0.600 5.258 -0.250 1.00 0.00 C ATOM 943 CD ARG A 58 -1.163 6.606 0.173 1.00 0.00 C ATOM 944 NE ARG A 58 -2.616 6.660 0.038 1.00 0.00 N ATOM 945 CZ ARG A 58 -3.248 6.600 -1.129 1.00 0.00 C ATOM 946 NH1 ARG A 58 -2.558 6.485 -2.255 1.00 0.00 N ATOM 947 NH2 ARG A 58 -4.573 6.656 -1.170 1.00 0.00 N ATOM 0 H ARG A 58 0.786 3.907 -2.572 1.00 0.00 H new ATOM 0 HA ARG A 58 0.423 6.635 -2.237 1.00 0.00 H new ATOM 0 HB2 ARG A 58 1.330 4.362 -0.472 1.00 0.00 H new ATOM 0 HB3 ARG A 58 1.366 5.998 0.155 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -1.143 4.893 -1.122 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -0.754 4.532 0.548 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -0.888 6.805 1.209 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -0.713 7.393 -0.433 1.00 0.00 H new ATOM 0 HE ARG A 58 -3.176 6.749 0.886 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -1.539 6.442 -2.227 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -3.046 6.439 -3.150 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -5.107 6.745 -0.305 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.058 6.610 -2.066 1.00 0.00 H new