USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 360 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 52 SER OG : rot 173:sc= 2.26 USER MOD Set 1.2: A 55 SER OG : rot -63:sc= 1.27 USER MOD Set 2.1: A 49 ASN : amide:sc= 0.241 K(o=0.12,f=-2.3) USER MOD Set 2.2: A 51 HIS : no HD1:sc= -0.124 X(o=0.12,f=0.23) USER MOD Set 3.1: A 29 SER OG : rot 167:sc= 1.18 USER MOD Set 3.2: A 36 HIS : no HE2:sc= 2.05 K(o=3.2,f=-10!) USER MOD Single : A 16 GLN : amide:sc= 0.901 K(o=0.9,f=-0.19) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.0411 USER MOD Single : A 33 GLN : amide:sc= 1.03 K(o=1,f=0) USER MOD Single : A 34 GLN : amide:sc= 0.607 K(o=0.61,f=-8!) USER MOD Single : A 40 TYR OH : rot -38:sc= 1.13 USER MOD Single : A 46 ASN : amide:sc= 0.0716 K(o=0.072,f=-1.5) USER MOD Single : A 48 ASN : amide:sc= 2.13 K(o=2.1,f=-7.2!) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -5.878 -2.043 1.058 1.00 1.00 N ATOM 115 CA ALA A 9 -4.899 -1.065 0.604 1.00 1.00 C ATOM 116 C ALA A 9 -4.105 -1.617 -0.586 1.00 1.00 C ATOM 117 O ALA A 9 -3.809 -0.871 -1.514 1.00 1.00 O ATOM 118 CB ALA A 9 -3.965 -0.660 1.749 1.00 1.00 C ATOM 0 HA ALA A 9 -5.429 -0.171 0.274 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -3.242 0.071 1.387 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -4.550 -0.222 2.558 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -3.438 -1.540 2.117 1.00 1.00 H new ATOM 124 N CYS A 10 -3.819 -2.921 -0.600 1.00 1.00 N ATOM 125 CA CYS A 10 -3.170 -3.616 -1.707 1.00 1.00 C ATOM 126 C CYS A 10 -3.977 -3.488 -3.011 1.00 1.00 C ATOM 127 O CYS A 10 -3.415 -3.496 -4.106 1.00 1.00 O ATOM 128 CB CYS A 10 -2.990 -5.077 -1.268 1.00 1.00 C ATOM 129 SG CYS A 10 -2.313 -6.255 -2.463 1.00 1.00 S ATOM 0 H CYS A 10 -4.040 -3.537 0.182 1.00 1.00 H new ATOM 0 HA CYS A 10 -2.201 -3.170 -1.931 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.342 -5.083 -0.391 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -3.963 -5.450 -0.948 1.00 1.00 H new ATOM 134 N VAL A 11 -5.302 -3.367 -2.922 1.00 1.00 N ATOM 135 CA VAL A 11 -6.202 -3.253 -4.065 1.00 1.00 C ATOM 136 C VAL A 11 -6.534 -1.772 -4.353 1.00 1.00 C ATOM 137 O VAL A 11 -7.304 -1.492 -5.268 1.00 1.00 O ATOM 138 CB VAL A 11 -7.417 -4.189 -3.811 1.00 1.00 C ATOM 139 CG1 VAL A 11 -8.426 -4.273 -4.971 1.00 1.00 C ATOM 140 CG2 VAL A 11 -6.953 -5.643 -3.566 1.00 1.00 C ATOM 0 H VAL A 11 -5.790 -3.345 -2.027 1.00 1.00 H new ATOM 0 HA VAL A 11 -5.739 -3.592 -4.992 1.00 1.00 H new ATOM 0 HB VAL A 11 -7.904 -3.740 -2.945 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -9.237 -4.949 -4.700 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -8.832 -3.282 -5.172 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -7.924 -4.648 -5.863 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -7.822 -6.278 -3.391 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -6.410 -6.004 -4.440 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -6.299 -5.674 -2.694 1.00 1.00 H new ATOM 150 N LEU A 12 -6.069 -0.808 -3.549 1.00 1.00 N ATOM 151 CA LEU A 12 -6.419 0.615 -3.625 1.00 1.00 C ATOM 152 C LEU A 12 -5.269 1.449 -4.202 1.00 1.00 C ATOM 153 O LEU A 12 -4.108 1.146 -3.937 1.00 1.00 O ATOM 154 CB LEU A 12 -6.853 1.004 -2.206 1.00 1.00 C ATOM 155 CG LEU A 12 -6.931 2.461 -1.727 1.00 1.00 C ATOM 156 CD1 LEU A 12 -8.337 3.050 -1.924 1.00 1.00 C ATOM 157 CD2 LEU A 12 -6.665 2.463 -0.212 1.00 1.00 C ATOM 0 H LEU A 12 -5.411 -1.007 -2.796 1.00 1.00 H new ATOM 0 HA LEU A 12 -7.235 0.814 -4.320 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -7.844 0.575 -2.057 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -6.177 0.489 -1.523 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.210 3.049 -2.295 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -8.352 4.082 -1.573 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.598 3.023 -2.982 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -9.060 2.464 -1.357 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -6.713 3.485 0.164 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -7.418 1.856 0.290 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -5.676 2.050 -0.016 1.00 1.00 H new ATOM 169 N PRO A 13 -5.554 2.499 -4.989 1.00 1.00 N ATOM 170 CA PRO A 13 -4.533 3.317 -5.618 1.00 1.00 C ATOM 171 C PRO A 13 -3.864 4.256 -4.612 1.00 1.00 C ATOM 172 O PRO A 13 -4.282 4.379 -3.458 1.00 1.00 O ATOM 173 CB PRO A 13 -5.240 4.068 -6.752 1.00 1.00 C ATOM 174 CG PRO A 13 -6.715 4.098 -6.351 1.00 1.00 C ATOM 175 CD PRO A 13 -6.882 2.941 -5.368 1.00 1.00 C ATOM 0 HA PRO A 13 -3.717 2.711 -6.012 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -4.842 5.076 -6.865 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -5.101 3.561 -7.707 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -6.979 5.049 -5.889 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -7.362 3.975 -7.219 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -7.445 3.261 -4.491 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -7.442 2.126 -5.826 1.00 1.00 H new ATOM 183 N ALA A 14 -2.826 4.941 -5.088 1.00 1.00 N ATOM 184 CA ALA A 14 -2.068 5.948 -4.361 1.00 1.00 C ATOM 185 C ALA A 14 -2.455 7.326 -4.902 1.00 1.00 C ATOM 186 O ALA A 14 -2.786 7.438 -6.083 1.00 1.00 O ATOM 187 CB ALA A 14 -0.578 5.672 -4.582 1.00 1.00 C ATOM 0 H ALA A 14 -2.477 4.800 -6.036 1.00 1.00 H new ATOM 0 HA ALA A 14 -2.281 5.918 -3.292 1.00 1.00 H new ATOM 0 HB1 ALA A 14 0.013 6.415 -4.046 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -0.333 4.677 -4.211 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.352 5.728 -5.647 1.00 1.00 H new ATOM 193 N VAL A 15 -2.387 8.368 -4.072 1.00 1.00 N ATOM 194 CA VAL A 15 -2.814 9.726 -4.411 1.00 1.00 C ATOM 195 C VAL A 15 -1.831 10.707 -3.773 1.00 1.00 C ATOM 196 O VAL A 15 -1.301 10.448 -2.694 1.00 1.00 O ATOM 197 CB VAL A 15 -4.264 9.946 -3.915 1.00 1.00 C ATOM 198 CG1 VAL A 15 -4.739 11.406 -3.955 1.00 1.00 C ATOM 199 CG2 VAL A 15 -5.263 9.097 -4.719 1.00 1.00 C ATOM 0 H VAL A 15 -2.024 8.289 -3.122 1.00 1.00 H new ATOM 0 HA VAL A 15 -2.812 9.886 -5.489 1.00 1.00 H new ATOM 0 HB VAL A 15 -4.237 9.638 -2.870 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -5.764 11.465 -3.590 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -4.093 12.016 -3.323 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -4.697 11.774 -4.980 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -6.272 9.273 -4.347 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -5.211 9.374 -5.772 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -5.015 8.041 -4.608 1.00 1.00 H new ATOM 209 N GLN A 16 -1.614 11.834 -4.452 1.00 1.00 N ATOM 210 CA GLN A 16 -0.794 12.953 -3.998 1.00 1.00 C ATOM 211 C GLN A 16 -1.461 13.674 -2.826 1.00 1.00 C ATOM 212 O GLN A 16 -0.917 13.695 -1.724 1.00 1.00 O ATOM 213 CB GLN A 16 -0.556 13.951 -5.151 1.00 1.00 C ATOM 214 CG GLN A 16 0.560 13.563 -6.123 1.00 1.00 C ATOM 215 CD GLN A 16 0.230 12.307 -6.914 1.00 1.00 C ATOM 216 OE1 GLN A 16 -0.695 12.276 -7.713 1.00 1.00 O ATOM 217 NE2 GLN A 16 0.956 11.231 -6.688 1.00 1.00 N ATOM 0 H GLN A 16 -2.023 11.997 -5.372 1.00 1.00 H new ATOM 0 HA GLN A 16 0.165 12.554 -3.667 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -1.484 14.062 -5.712 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -0.323 14.927 -4.725 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.739 14.387 -6.813 1.00 1.00 H new ATOM 0 HG3 GLN A 16 1.484 13.406 -5.567 1.00 1.00 H new ATOM 0 HE21 GLN A 16 1.726 11.266 -6.020 1.00 1.00 H new ATOM 0 HE22 GLN A 16 0.748 10.363 -7.181 1.00 1.00 H new ATOM 226 N GLY A 17 -2.622 14.268 -3.102 1.00 1.00 N ATOM 227 CA GLY A 17 -3.394 15.121 -2.224 1.00 1.00 C ATOM 228 C GLY A 17 -3.346 16.554 -2.766 1.00 1.00 C ATOM 229 O GLY A 17 -2.599 16.824 -3.709 1.00 1.00 O ATOM 0 H GLY A 17 -3.071 14.152 -4.010 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -4.425 14.772 -2.169 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -2.991 15.086 -1.212 1.00 1.00 H new ATOM 233 N PRO A 18 -4.119 17.493 -2.200 1.00 1.00 N ATOM 234 CA PRO A 18 -4.234 18.860 -2.715 1.00 1.00 C ATOM 235 C PRO A 18 -2.982 19.734 -2.508 1.00 1.00 C ATOM 236 O PRO A 18 -2.978 20.906 -2.900 1.00 1.00 O ATOM 237 CB PRO A 18 -5.471 19.442 -2.019 1.00 1.00 C ATOM 238 CG PRO A 18 -5.580 18.646 -0.720 1.00 1.00 C ATOM 239 CD PRO A 18 -5.053 17.265 -1.104 1.00 1.00 C ATOM 0 HA PRO A 18 -4.332 18.844 -3.800 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -5.354 20.508 -1.824 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -6.364 19.327 -2.633 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -4.987 19.095 0.077 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -6.609 18.598 -0.363 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -4.557 16.786 -0.260 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -5.866 16.607 -1.412 1.00 1.00 H new ATOM 247 N CYS A 19 -1.948 19.233 -1.830 1.00 1.00 N ATOM 248 CA CYS A 19 -0.723 19.951 -1.494 1.00 1.00 C ATOM 249 C CYS A 19 0.109 20.305 -2.729 1.00 1.00 C ATOM 250 O CYS A 19 -0.251 20.021 -3.866 1.00 1.00 O ATOM 251 CB CYS A 19 0.122 19.090 -0.543 1.00 1.00 C ATOM 252 SG CYS A 19 -0.623 18.778 1.066 1.00 1.00 S ATOM 0 H CYS A 19 -1.944 18.273 -1.486 1.00 1.00 H new ATOM 0 HA CYS A 19 -1.013 20.887 -1.017 1.00 1.00 H new ATOM 0 HB2 CYS A 19 0.323 18.133 -1.025 1.00 1.00 H new ATOM 0 HB3 CYS A 19 1.084 19.579 -0.392 1.00 1.00 H new ATOM 257 N ARG A 20 1.227 20.993 -2.483 1.00 1.00 N ATOM 258 CA ARG A 20 2.260 21.334 -3.464 1.00 1.00 C ATOM 259 C ARG A 20 3.674 21.053 -2.942 1.00 1.00 C ATOM 260 O ARG A 20 4.661 21.393 -3.586 1.00 1.00 O ATOM 261 CB ARG A 20 2.078 22.751 -4.006 1.00 1.00 C ATOM 262 CG ARG A 20 1.020 22.818 -5.130 1.00 1.00 C ATOM 263 CD ARG A 20 -0.180 23.724 -4.850 1.00 1.00 C ATOM 264 NE ARG A 20 -1.053 23.231 -3.763 1.00 1.00 N ATOM 265 CZ ARG A 20 -1.510 23.933 -2.715 1.00 1.00 C ATOM 266 NH1 ARG A 20 -1.078 25.171 -2.472 1.00 1.00 N ATOM 267 NH2 ARG A 20 -2.403 23.388 -1.900 1.00 1.00 N ATOM 0 H ARG A 20 1.447 21.344 -1.551 1.00 1.00 H new ATOM 0 HA ARG A 20 2.132 20.668 -4.318 1.00 1.00 H new ATOM 0 HB2 ARG A 20 1.783 23.414 -3.192 1.00 1.00 H new ATOM 0 HB3 ARG A 20 3.032 23.118 -4.386 1.00 1.00 H new ATOM 0 HG2 ARG A 20 1.507 23.160 -6.043 1.00 1.00 H new ATOM 0 HG3 ARG A 20 0.655 21.809 -5.322 1.00 1.00 H new ATOM 0 HD2 ARG A 20 0.180 24.720 -4.592 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -0.770 23.824 -5.761 1.00 1.00 H new ATOM 0 HE ARG A 20 -1.338 22.253 -3.816 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -0.388 25.600 -3.088 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -1.438 25.688 -1.670 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -2.739 22.440 -2.072 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -2.754 23.917 -1.102 1.00 1.00 H new ATOM 281 N GLY A 21 3.747 20.484 -1.746 1.00 1.00 N ATOM 282 CA GLY A 21 4.964 19.995 -1.121 1.00 1.00 C ATOM 283 C GLY A 21 4.915 18.503 -1.450 1.00 1.00 C ATOM 284 O GLY A 21 3.813 17.956 -1.555 1.00 1.00 O ATOM 0 H GLY A 21 2.923 20.346 -1.162 1.00 1.00 H new ATOM 0 HA2 GLY A 21 5.853 20.474 -1.531 1.00 1.00 H new ATOM 0 HA3 GLY A 21 4.971 20.175 -0.046 1.00 1.00 H new ATOM 288 N TRP A 22 6.059 17.824 -1.519 1.00 1.00 N ATOM 289 CA TRP A 22 6.115 16.443 -1.968 1.00 1.00 C ATOM 290 C TRP A 22 6.862 15.589 -0.955 1.00 1.00 C ATOM 291 O TRP A 22 8.079 15.672 -0.812 1.00 1.00 O ATOM 292 CB TRP A 22 6.705 16.418 -3.384 1.00 1.00 C ATOM 293 CG TRP A 22 5.985 17.303 -4.372 1.00 1.00 C ATOM 294 CD1 TRP A 22 6.573 18.282 -5.096 1.00 1.00 C ATOM 295 CD2 TRP A 22 4.552 17.403 -4.674 1.00 1.00 C ATOM 296 NE1 TRP A 22 5.617 18.991 -5.794 1.00 1.00 N ATOM 297 CE2 TRP A 22 4.348 18.509 -5.555 1.00 1.00 C ATOM 298 CE3 TRP A 22 3.392 16.716 -4.252 1.00 1.00 C ATOM 299 CZ2 TRP A 22 3.071 18.923 -5.974 1.00 1.00 C ATOM 300 CZ3 TRP A 22 2.107 17.116 -4.666 1.00 1.00 C ATOM 301 CH2 TRP A 22 1.945 18.213 -5.526 1.00 1.00 C ATOM 0 H TRP A 22 6.966 18.217 -1.266 1.00 1.00 H new ATOM 0 HA TRP A 22 5.121 16.001 -2.030 1.00 1.00 H new ATOM 0 HB2 TRP A 22 7.750 16.723 -3.335 1.00 1.00 H new ATOM 0 HB3 TRP A 22 6.689 15.393 -3.754 1.00 1.00 H new ATOM 0 HD1 TRP A 22 7.634 18.480 -5.124 1.00 1.00 H new ATOM 0 HE1 TRP A 22 5.824 19.776 -6.411 1.00 1.00 H new ATOM 0 HE3 TRP A 22 3.493 15.864 -3.596 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 2.958 19.774 -6.630 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 1.239 16.574 -4.319 1.00 1.00 H new ATOM 0 HH2 TRP A 22 0.956 18.511 -5.843 1.00 1.00 H new ATOM 312 N GLU A 23 6.081 14.803 -0.233 1.00 1.00 N ATOM 313 CA GLU A 23 6.456 13.846 0.789 1.00 1.00 C ATOM 314 C GLU A 23 6.583 12.472 0.094 1.00 1.00 C ATOM 315 O GLU A 23 5.577 11.958 -0.402 1.00 1.00 O ATOM 316 CB GLU A 23 5.327 13.908 1.845 1.00 1.00 C ATOM 317 CG GLU A 23 5.402 12.878 2.966 1.00 1.00 C ATOM 318 CD GLU A 23 6.602 13.029 3.897 1.00 1.00 C ATOM 319 OE1 GLU A 23 7.691 12.576 3.493 1.00 1.00 O ATOM 320 OE2 GLU A 23 6.380 13.268 5.103 1.00 1.00 O ATOM 0 H GLU A 23 5.069 14.823 -0.363 1.00 1.00 H new ATOM 0 HA GLU A 23 7.406 14.044 1.284 1.00 1.00 H new ATOM 0 HB2 GLU A 23 5.329 14.902 2.292 1.00 1.00 H new ATOM 0 HB3 GLU A 23 4.372 13.790 1.334 1.00 1.00 H new ATOM 0 HG2 GLU A 23 4.490 12.941 3.559 1.00 1.00 H new ATOM 0 HG3 GLU A 23 5.427 11.882 2.524 1.00 1.00 H new ATOM 327 N PRO A 24 7.773 11.853 -0.008 1.00 1.00 N ATOM 328 CA PRO A 24 7.936 10.522 -0.595 1.00 1.00 C ATOM 329 C PRO A 24 7.316 9.465 0.321 1.00 1.00 C ATOM 330 O PRO A 24 7.594 9.379 1.522 1.00 1.00 O ATOM 331 CB PRO A 24 9.448 10.331 -0.754 1.00 1.00 C ATOM 332 CG PRO A 24 10.042 11.216 0.340 1.00 1.00 C ATOM 333 CD PRO A 24 9.060 12.382 0.419 1.00 1.00 C ATOM 0 HA PRO A 24 7.432 10.421 -1.556 1.00 1.00 H new ATOM 0 HB2 PRO A 24 9.736 9.288 -0.625 1.00 1.00 H new ATOM 0 HB3 PRO A 24 9.788 10.635 -1.744 1.00 1.00 H new ATOM 0 HG2 PRO A 24 10.116 10.687 1.290 1.00 1.00 H new ATOM 0 HG3 PRO A 24 11.047 11.553 0.084 1.00 1.00 H new ATOM 0 HD2 PRO A 24 9.003 12.776 1.434 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.377 13.203 -0.224 1.00 1.00 H new ATOM 341 N ARG A 25 6.475 8.616 -0.254 1.00 1.00 N ATOM 342 CA ARG A 25 5.884 7.466 0.421 1.00 1.00 C ATOM 343 C ARG A 25 6.055 6.246 -0.464 1.00 1.00 C ATOM 344 O ARG A 25 6.660 6.333 -1.528 1.00 1.00 O ATOM 345 CB ARG A 25 4.419 7.773 0.789 1.00 1.00 C ATOM 346 CG ARG A 25 4.301 8.763 1.955 1.00 1.00 C ATOM 347 CD ARG A 25 4.793 8.157 3.276 1.00 1.00 C ATOM 348 NE ARG A 25 4.671 9.105 4.394 1.00 1.00 N ATOM 349 CZ ARG A 25 5.600 10.010 4.746 1.00 1.00 C ATOM 350 NH1 ARG A 25 6.778 10.065 4.133 1.00 1.00 N ATOM 351 NH2 ARG A 25 5.320 10.871 5.719 1.00 1.00 N ATOM 0 H ARG A 25 6.177 8.709 -1.225 1.00 1.00 H new ATOM 0 HA ARG A 25 6.389 7.252 1.363 1.00 1.00 H new ATOM 0 HB2 ARG A 25 3.907 8.180 -0.083 1.00 1.00 H new ATOM 0 HB3 ARG A 25 3.912 6.845 1.052 1.00 1.00 H new ATOM 0 HG2 ARG A 25 4.879 9.659 1.730 1.00 1.00 H new ATOM 0 HG3 ARG A 25 3.262 9.073 2.063 1.00 1.00 H new ATOM 0 HD2 ARG A 25 4.219 7.257 3.499 1.00 1.00 H new ATOM 0 HD3 ARG A 25 5.834 7.853 3.170 1.00 1.00 H new ATOM 0 HE ARG A 25 3.814 9.073 4.946 1.00 1.00 H new ATOM 0 HH11 ARG A 25 6.992 9.412 3.379 1.00 1.00 H new ATOM 0 HH12 ARG A 25 7.468 10.760 4.416 1.00 1.00 H new ATOM 0 HH21 ARG A 25 4.413 10.837 6.184 1.00 1.00 H new ATOM 0 HH22 ARG A 25 6.012 11.565 6.000 1.00 1.00 H new ATOM 365 N TRP A 26 5.573 5.098 -0.013 1.00 1.00 N ATOM 366 CA TRP A 26 5.616 3.829 -0.718 1.00 1.00 C ATOM 367 C TRP A 26 4.173 3.384 -0.930 1.00 1.00 C ATOM 368 O TRP A 26 3.359 3.580 -0.031 1.00 1.00 O ATOM 369 CB TRP A 26 6.411 2.833 0.137 1.00 1.00 C ATOM 370 CG TRP A 26 7.896 2.987 0.088 1.00 1.00 C ATOM 371 CD1 TRP A 26 8.647 3.861 0.796 1.00 1.00 C ATOM 372 CD2 TRP A 26 8.823 2.255 -0.753 1.00 1.00 C ATOM 373 NE1 TRP A 26 9.976 3.715 0.444 1.00 1.00 N ATOM 374 CE2 TRP A 26 10.137 2.761 -0.542 1.00 1.00 C ATOM 375 CE3 TRP A 26 8.668 1.213 -1.685 1.00 1.00 C ATOM 376 CZ2 TRP A 26 11.243 2.265 -1.251 1.00 1.00 C ATOM 377 CZ3 TRP A 26 9.741 0.801 -2.488 1.00 1.00 C ATOM 378 CH2 TRP A 26 11.034 1.287 -2.241 1.00 1.00 C ATOM 0 H TRP A 26 5.120 5.024 0.898 1.00 1.00 H new ATOM 0 HA TRP A 26 6.108 3.901 -1.688 1.00 1.00 H new ATOM 0 HB2 TRP A 26 6.087 2.930 1.173 1.00 1.00 H new ATOM 0 HB3 TRP A 26 6.157 1.822 -0.183 1.00 1.00 H new ATOM 0 HD1 TRP A 26 8.268 4.564 1.523 1.00 1.00 H new ATOM 0 HE1 TRP A 26 10.742 4.245 0.860 1.00 1.00 H new ATOM 0 HE3 TRP A 26 7.710 0.724 -1.783 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 12.238 2.628 -1.040 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 9.572 0.108 -3.299 1.00 1.00 H new ATOM 0 HH2 TRP A 26 11.870 0.910 -2.811 1.00 1.00 H new ATOM 389 N ALA A 27 3.835 2.829 -2.095 1.00 1.00 N ATOM 390 CA ALA A 27 2.515 2.255 -2.340 1.00 1.00 C ATOM 391 C ALA A 27 2.663 0.972 -3.139 1.00 1.00 C ATOM 392 O ALA A 27 3.564 0.852 -3.980 1.00 1.00 O ATOM 393 CB ALA A 27 1.589 3.220 -3.086 1.00 1.00 C ATOM 0 H ALA A 27 4.468 2.766 -2.892 1.00 1.00 H new ATOM 0 HA ALA A 27 2.060 2.050 -1.371 1.00 1.00 H new ATOM 0 HB1 ALA A 27 0.620 2.746 -3.244 1.00 1.00 H new ATOM 0 HB2 ALA A 27 1.457 4.127 -2.496 1.00 1.00 H new ATOM 0 HB3 ALA A 27 2.029 3.475 -4.050 1.00 1.00 H new ATOM 399 N TYR A 28 1.757 0.032 -2.882 1.00 1.00 N ATOM 400 CA TYR A 28 1.705 -1.229 -3.592 1.00 1.00 C ATOM 401 C TYR A 28 1.001 -1.045 -4.921 1.00 1.00 C ATOM 402 O TYR A 28 0.036 -0.289 -5.034 1.00 1.00 O ATOM 403 CB TYR A 28 0.968 -2.293 -2.781 1.00 1.00 C ATOM 404 CG TYR A 28 0.984 -3.629 -3.500 1.00 1.00 C ATOM 405 CD1 TYR A 28 2.158 -4.401 -3.545 1.00 1.00 C ATOM 406 CD2 TYR A 28 -0.159 -4.073 -4.182 1.00 1.00 C ATOM 407 CE1 TYR A 28 2.175 -5.626 -4.230 1.00 1.00 C ATOM 408 CE2 TYR A 28 -0.152 -5.300 -4.867 1.00 1.00 C ATOM 409 CZ TYR A 28 1.018 -6.085 -4.892 1.00 1.00 C ATOM 410 OH TYR A 28 1.026 -7.288 -5.525 1.00 1.00 O ATOM 0 H TYR A 28 1.035 0.131 -2.168 1.00 1.00 H new ATOM 0 HA TYR A 28 2.730 -1.562 -3.754 1.00 1.00 H new ATOM 0 HB2 TYR A 28 1.434 -2.397 -1.801 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -0.062 -1.979 -2.612 1.00 1.00 H new ATOM 0 HD1 TYR A 28 3.051 -4.050 -3.050 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -1.052 -3.466 -4.180 1.00 1.00 H new ATOM 0 HE1 TYR A 28 3.077 -6.219 -4.250 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -1.043 -5.641 -5.374 1.00 1.00 H new ATOM 0 HH TYR A 28 0.148 -7.451 -5.928 1.00 1.00 H new ATOM 420 N SER A 29 1.557 -1.632 -5.971 1.00 1.00 N ATOM 421 CA SER A 29 0.957 -1.681 -7.283 1.00 1.00 C ATOM 422 C SER A 29 0.685 -3.136 -7.649 1.00 1.00 C ATOM 423 O SER A 29 1.660 -3.845 -7.901 1.00 1.00 O ATOM 424 CB SER A 29 1.912 -0.938 -8.202 1.00 1.00 C ATOM 425 OG SER A 29 1.662 0.427 -7.924 1.00 1.00 O ATOM 0 H SER A 29 2.463 -2.098 -5.925 1.00 1.00 H new ATOM 0 HA SER A 29 -0.017 -1.196 -7.355 1.00 1.00 H new ATOM 0 HB2 SER A 29 2.949 -1.203 -7.998 1.00 1.00 H new ATOM 0 HB3 SER A 29 1.722 -1.173 -9.249 1.00 1.00 H new ATOM 0 HG SER A 29 2.371 0.976 -8.318 1.00 1.00 H new ATOM 431 N PRO A 30 -0.585 -3.571 -7.775 1.00 1.00 N ATOM 432 CA PRO A 30 -0.890 -4.914 -8.254 1.00 1.00 C ATOM 433 C PRO A 30 -0.515 -5.040 -9.734 1.00 1.00 C ATOM 434 O PRO A 30 -0.056 -6.092 -10.157 1.00 1.00 O ATOM 435 CB PRO A 30 -2.387 -5.132 -8.012 1.00 1.00 C ATOM 436 CG PRO A 30 -2.972 -3.728 -7.873 1.00 1.00 C ATOM 437 CD PRO A 30 -1.804 -2.880 -7.370 1.00 1.00 C ATOM 0 HA PRO A 30 -0.317 -5.677 -7.728 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -2.847 -5.671 -8.840 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -2.560 -5.723 -7.112 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -3.350 -3.359 -8.826 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -3.806 -3.712 -7.171 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -1.841 -1.877 -7.796 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -1.844 -2.768 -6.287 1.00 1.00 H new ATOM 445 N LEU A 31 -0.610 -3.946 -10.499 1.00 1.00 N ATOM 446 CA LEU A 31 -0.180 -3.865 -11.893 1.00 1.00 C ATOM 447 C LEU A 31 1.334 -4.057 -12.054 1.00 1.00 C ATOM 448 O LEU A 31 1.802 -4.286 -13.163 1.00 1.00 O ATOM 449 CB LEU A 31 -0.599 -2.516 -12.497 1.00 1.00 C ATOM 450 CG LEU A 31 -2.128 -2.350 -12.639 1.00 1.00 C ATOM 451 CD1 LEU A 31 -2.707 -1.503 -11.497 1.00 1.00 C ATOM 452 CD2 LEU A 31 -2.474 -1.690 -13.975 1.00 1.00 C ATOM 0 H LEU A 31 -1.000 -3.070 -10.152 1.00 1.00 H new ATOM 0 HA LEU A 31 -0.670 -4.680 -12.426 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -0.211 -1.712 -11.872 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -0.138 -2.408 -13.479 1.00 1.00 H new ATOM 0 HG LEU A 31 -2.568 -3.346 -12.596 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -3.785 -1.405 -11.627 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -2.499 -1.987 -10.543 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -2.249 -0.514 -11.509 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -3.555 -1.581 -14.058 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -2.005 -0.707 -14.028 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -2.108 -2.311 -14.793 1.00 1.00 H new ATOM 464 N LEU A 32 2.102 -3.937 -10.968 1.00 1.00 N ATOM 465 CA LEU A 32 3.539 -4.206 -10.906 1.00 1.00 C ATOM 466 C LEU A 32 3.824 -5.412 -10.003 1.00 1.00 C ATOM 467 O LEU A 32 4.975 -5.809 -9.844 1.00 1.00 O ATOM 468 CB LEU A 32 4.232 -2.954 -10.359 1.00 1.00 C ATOM 469 CG LEU A 32 4.393 -1.845 -11.416 1.00 1.00 C ATOM 470 CD1 LEU A 32 4.743 -0.516 -10.736 1.00 1.00 C ATOM 471 CD2 LEU A 32 5.489 -2.181 -12.437 1.00 1.00 C ATOM 0 H LEU A 32 1.722 -3.637 -10.070 1.00 1.00 H new ATOM 0 HA LEU A 32 3.917 -4.442 -11.901 1.00 1.00 H new ATOM 0 HB2 LEU A 32 3.658 -2.566 -9.518 1.00 1.00 H new ATOM 0 HB3 LEU A 32 5.215 -3.228 -9.975 1.00 1.00 H new ATOM 0 HG LEU A 32 3.442 -1.763 -11.943 1.00 1.00 H new ATOM 0 HD11 LEU A 32 4.855 0.261 -11.492 1.00 1.00 H new ATOM 0 HD12 LEU A 32 3.946 -0.239 -10.046 1.00 1.00 H new ATOM 0 HD13 LEU A 32 5.678 -0.624 -10.186 1.00 1.00 H new ATOM 0 HD21 LEU A 32 5.569 -1.373 -13.164 1.00 1.00 H new ATOM 0 HD22 LEU A 32 6.442 -2.301 -11.922 1.00 1.00 H new ATOM 0 HD23 LEU A 32 5.235 -3.108 -12.952 1.00 1.00 H new ATOM 483 N GLN A 33 2.774 -5.949 -9.380 1.00 1.00 N ATOM 484 CA GLN A 33 2.723 -6.996 -8.382 1.00 1.00 C ATOM 485 C GLN A 33 3.675 -6.691 -7.210 1.00 1.00 C ATOM 486 O GLN A 33 4.059 -7.608 -6.480 1.00 1.00 O ATOM 487 CB GLN A 33 2.946 -8.356 -9.078 1.00 1.00 C ATOM 488 CG GLN A 33 2.405 -9.531 -8.249 1.00 1.00 C ATOM 489 CD GLN A 33 3.452 -10.605 -7.948 1.00 1.00 C ATOM 490 OE1 GLN A 33 3.396 -11.710 -8.469 1.00 1.00 O ATOM 491 NE2 GLN A 33 4.420 -10.318 -7.094 1.00 1.00 N ATOM 0 H GLN A 33 1.834 -5.615 -9.595 1.00 1.00 H new ATOM 0 HA GLN A 33 1.740 -7.046 -7.914 1.00 1.00 H new ATOM 0 HB2 GLN A 33 2.458 -8.347 -10.053 1.00 1.00 H new ATOM 0 HB3 GLN A 33 4.012 -8.500 -9.256 1.00 1.00 H new ATOM 0 HG2 GLN A 33 2.009 -9.148 -7.308 1.00 1.00 H new ATOM 0 HG3 GLN A 33 1.572 -9.988 -8.783 1.00 1.00 H new ATOM 0 HE21 GLN A 33 4.462 -9.395 -6.662 1.00 1.00 H new ATOM 0 HE22 GLN A 33 5.125 -11.020 -6.867 1.00 1.00 H new ATOM 500 N GLN A 34 4.039 -5.423 -6.977 1.00 1.00 N ATOM 501 CA GLN A 34 5.049 -5.071 -5.978 1.00 1.00 C ATOM 502 C GLN A 34 4.885 -3.613 -5.553 1.00 1.00 C ATOM 503 O GLN A 34 4.168 -2.838 -6.200 1.00 1.00 O ATOM 504 CB GLN A 34 6.427 -5.269 -6.637 1.00 1.00 C ATOM 505 CG GLN A 34 7.600 -5.463 -5.672 1.00 1.00 C ATOM 506 CD GLN A 34 8.893 -5.733 -6.435 1.00 1.00 C ATOM 507 OE1 GLN A 34 9.833 -4.941 -6.384 1.00 1.00 O ATOM 508 NE2 GLN A 34 9.000 -6.852 -7.132 1.00 1.00 N ATOM 0 H GLN A 34 3.645 -4.622 -7.471 1.00 1.00 H new ATOM 0 HA GLN A 34 4.945 -5.695 -5.091 1.00 1.00 H new ATOM 0 HB2 GLN A 34 6.374 -6.136 -7.295 1.00 1.00 H new ATOM 0 HB3 GLN A 34 6.637 -4.404 -7.266 1.00 1.00 H new ATOM 0 HG2 GLN A 34 7.717 -4.574 -5.052 1.00 1.00 H new ATOM 0 HG3 GLN A 34 7.389 -6.295 -5.000 1.00 1.00 H new ATOM 0 HE21 GLN A 34 8.218 -7.505 -7.171 1.00 1.00 H new ATOM 0 HE22 GLN A 34 9.865 -7.062 -7.630 1.00 1.00 H new ATOM 517 N CYS A 35 5.595 -3.209 -4.502 1.00 1.00 N ATOM 518 CA CYS A 35 5.621 -1.830 -4.048 1.00 1.00 C ATOM 519 C CYS A 35 6.703 -1.002 -4.709 1.00 1.00 C ATOM 520 O CYS A 35 7.802 -1.468 -5.022 1.00 1.00 O ATOM 521 CB CYS A 35 5.831 -1.756 -2.548 1.00 1.00 C ATOM 522 SG CYS A 35 4.323 -2.048 -1.632 1.00 1.00 S ATOM 0 H CYS A 35 6.171 -3.837 -3.941 1.00 1.00 H new ATOM 0 HA CYS A 35 4.651 -1.419 -4.327 1.00 1.00 H new ATOM 0 HB2 CYS A 35 6.580 -2.490 -2.252 1.00 1.00 H new ATOM 0 HB3 CYS A 35 6.227 -0.774 -2.287 1.00 1.00 H new ATOM 527 N HIS A 36 6.415 0.293 -4.799 1.00 1.00 N ATOM 528 CA HIS A 36 7.346 1.301 -5.305 1.00 1.00 C ATOM 529 C HIS A 36 7.172 2.637 -4.566 1.00 1.00 C ATOM 530 O HIS A 36 6.084 2.884 -4.039 1.00 1.00 O ATOM 531 CB HIS A 36 7.135 1.459 -6.826 1.00 1.00 C ATOM 532 CG HIS A 36 5.779 2.005 -7.224 1.00 1.00 C ATOM 533 ND1 HIS A 36 5.395 3.333 -7.135 1.00 1.00 N ATOM 534 CD2 HIS A 36 4.706 1.290 -7.690 1.00 1.00 C ATOM 535 CE1 HIS A 36 4.109 3.426 -7.508 1.00 1.00 C ATOM 536 NE2 HIS A 36 3.688 2.203 -7.875 1.00 1.00 N ATOM 0 H HIS A 36 5.514 0.680 -4.518 1.00 1.00 H new ATOM 0 HA HIS A 36 8.370 0.975 -5.122 1.00 1.00 H new ATOM 0 HB2 HIS A 36 7.907 2.120 -7.219 1.00 1.00 H new ATOM 0 HB3 HIS A 36 7.274 0.488 -7.301 1.00 1.00 H new ATOM 0 HD1 HIS A 36 5.988 4.108 -6.837 1.00 1.00 H new ATOM 0 HD2 HIS A 36 4.666 0.227 -7.875 1.00 1.00 H new ATOM 0 HE1 HIS A 36 3.515 4.328 -7.513 1.00 1.00 H new ATOM 545 N PRO A 37 8.196 3.514 -4.529 1.00 1.00 N ATOM 546 CA PRO A 37 8.061 4.858 -3.968 1.00 1.00 C ATOM 547 C PRO A 37 7.040 5.669 -4.776 1.00 1.00 C ATOM 548 O PRO A 37 6.800 5.343 -5.945 1.00 1.00 O ATOM 549 CB PRO A 37 9.444 5.512 -4.075 1.00 1.00 C ATOM 550 CG PRO A 37 10.405 4.340 -4.246 1.00 1.00 C ATOM 551 CD PRO A 37 9.567 3.277 -4.953 1.00 1.00 C ATOM 0 HA PRO A 37 7.715 4.820 -2.935 1.00 1.00 H new ATOM 0 HB2 PRO A 37 9.496 6.195 -4.923 1.00 1.00 H new ATOM 0 HB3 PRO A 37 9.679 6.092 -3.183 1.00 1.00 H new ATOM 0 HG2 PRO A 37 11.276 4.621 -4.838 1.00 1.00 H new ATOM 0 HG3 PRO A 37 10.775 3.983 -3.285 1.00 1.00 H new ATOM 0 HD2 PRO A 37 9.662 3.359 -6.036 1.00 1.00 H new ATOM 0 HD3 PRO A 37 9.894 2.274 -4.679 1.00 1.00 H new ATOM 559 N PHE A 38 6.468 6.743 -4.231 1.00 1.00 N ATOM 560 CA PHE A 38 5.575 7.625 -4.964 1.00 1.00 C ATOM 561 C PHE A 38 5.538 8.986 -4.273 1.00 1.00 C ATOM 562 O PHE A 38 6.038 9.140 -3.158 1.00 1.00 O ATOM 563 CB PHE A 38 4.168 7.010 -5.102 1.00 1.00 C ATOM 564 CG PHE A 38 3.259 7.146 -3.894 1.00 1.00 C ATOM 565 CD1 PHE A 38 3.403 6.296 -2.782 1.00 1.00 C ATOM 566 CD2 PHE A 38 2.247 8.122 -3.890 1.00 1.00 C ATOM 567 CE1 PHE A 38 2.528 6.416 -1.688 1.00 1.00 C ATOM 568 CE2 PHE A 38 1.396 8.258 -2.784 1.00 1.00 C ATOM 569 CZ PHE A 38 1.524 7.396 -1.685 1.00 1.00 C ATOM 0 H PHE A 38 6.616 7.023 -3.261 1.00 1.00 H new ATOM 0 HA PHE A 38 5.952 7.759 -5.978 1.00 1.00 H new ATOM 0 HB2 PHE A 38 3.674 7.472 -5.957 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.278 5.950 -5.331 1.00 1.00 H new ATOM 0 HD1 PHE A 38 4.185 5.552 -2.769 1.00 1.00 H new ATOM 0 HD2 PHE A 38 2.124 8.771 -4.744 1.00 1.00 H new ATOM 0 HE1 PHE A 38 2.629 5.749 -0.844 1.00 1.00 H new ATOM 0 HE2 PHE A 38 0.640 9.029 -2.778 1.00 1.00 H new ATOM 0 HZ PHE A 38 0.854 7.486 -0.842 1.00 1.00 H new ATOM 579 N VAL A 39 4.953 9.962 -4.958 1.00 1.00 N ATOM 580 CA VAL A 39 4.820 11.329 -4.492 1.00 1.00 C ATOM 581 C VAL A 39 3.494 11.449 -3.751 1.00 1.00 C ATOM 582 O VAL A 39 2.439 11.227 -4.345 1.00 1.00 O ATOM 583 CB VAL A 39 4.889 12.281 -5.704 1.00 1.00 C ATOM 584 CG1 VAL A 39 4.655 13.735 -5.282 1.00 1.00 C ATOM 585 CG2 VAL A 39 6.278 12.186 -6.360 1.00 1.00 C ATOM 0 H VAL A 39 4.547 9.814 -5.882 1.00 1.00 H new ATOM 0 HA VAL A 39 5.626 11.600 -3.810 1.00 1.00 H new ATOM 0 HB VAL A 39 4.110 11.982 -6.405 1.00 1.00 H new ATOM 0 HG11 VAL A 39 4.710 14.381 -6.158 1.00 1.00 H new ATOM 0 HG12 VAL A 39 3.670 13.827 -4.824 1.00 1.00 H new ATOM 0 HG13 VAL A 39 5.418 14.033 -4.563 1.00 1.00 H new ATOM 0 HG21 VAL A 39 6.323 12.860 -7.216 1.00 1.00 H new ATOM 0 HG22 VAL A 39 7.042 12.468 -5.636 1.00 1.00 H new ATOM 0 HG23 VAL A 39 6.454 11.163 -6.694 1.00 1.00 H new ATOM 595 N TYR A 40 3.549 11.797 -2.477 1.00 1.00 N ATOM 596 CA TYR A 40 2.417 12.094 -1.618 1.00 1.00 C ATOM 597 C TYR A 40 2.606 13.546 -1.141 1.00 1.00 C ATOM 598 O TYR A 40 3.645 14.146 -1.425 1.00 1.00 O ATOM 599 CB TYR A 40 2.384 11.018 -0.529 1.00 1.00 C ATOM 600 CG TYR A 40 1.511 11.308 0.661 1.00 1.00 C ATOM 601 CD1 TYR A 40 0.114 11.394 0.524 1.00 1.00 C ATOM 602 CD2 TYR A 40 2.117 11.512 1.910 1.00 1.00 C ATOM 603 CE1 TYR A 40 -0.677 11.675 1.647 1.00 1.00 C ATOM 604 CE2 TYR A 40 1.332 11.763 3.039 1.00 1.00 C ATOM 605 CZ TYR A 40 -0.074 11.845 2.914 1.00 1.00 C ATOM 606 OH TYR A 40 -0.828 12.122 4.003 1.00 1.00 O ATOM 0 H TYR A 40 4.439 11.885 -1.986 1.00 1.00 H new ATOM 0 HA TYR A 40 1.438 12.054 -2.095 1.00 1.00 H new ATOM 0 HB2 TYR A 40 2.050 10.084 -0.980 1.00 1.00 H new ATOM 0 HB3 TYR A 40 3.402 10.856 -0.176 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -0.347 11.244 -0.441 1.00 1.00 H new ATOM 0 HD2 TYR A 40 3.193 11.475 1.999 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -1.749 11.762 1.544 1.00 1.00 H new ATOM 0 HE2 TYR A 40 1.798 11.894 4.004 1.00 1.00 H new ATOM 0 HH TYR A 40 -1.552 12.733 3.753 1.00 1.00 H new ATOM 616 N GLY A 41 1.623 14.152 -0.475 1.00 1.00 N ATOM 617 CA GLY A 41 1.678 15.567 -0.104 1.00 1.00 C ATOM 618 C GLY A 41 1.633 15.856 1.395 1.00 1.00 C ATOM 619 O GLY A 41 1.864 16.997 1.783 1.00 1.00 O ATOM 0 H GLY A 41 0.769 13.679 -0.178 1.00 1.00 H new ATOM 0 HA2 GLY A 41 2.593 15.996 -0.512 1.00 1.00 H new ATOM 0 HA3 GLY A 41 0.844 16.082 -0.581 1.00 1.00 H new ATOM 623 N GLY A 42 1.327 14.873 2.245 1.00 1.00 N ATOM 624 CA GLY A 42 1.139 15.065 3.687 1.00 1.00 C ATOM 625 C GLY A 42 -0.323 15.328 4.049 1.00 1.00 C ATOM 626 O GLY A 42 -0.759 14.973 5.140 1.00 1.00 O ATOM 0 H GLY A 42 1.201 13.906 1.947 1.00 1.00 H new ATOM 0 HA2 GLY A 42 1.490 14.180 4.218 1.00 1.00 H new ATOM 0 HA3 GLY A 42 1.751 15.902 4.023 1.00 1.00 H new ATOM 630 N CYS A 43 -1.069 15.947 3.138 1.00 1.00 N ATOM 631 CA CYS A 43 -2.507 16.174 3.206 1.00 1.00 C ATOM 632 C CYS A 43 -3.235 14.867 2.853 1.00 1.00 C ATOM 633 O CYS A 43 -2.622 13.800 2.758 1.00 1.00 O ATOM 634 CB CYS A 43 -2.894 17.329 2.272 1.00 1.00 C ATOM 635 SG CYS A 43 -2.015 17.356 0.696 1.00 1.00 S ATOM 0 H CYS A 43 -0.661 16.325 2.283 1.00 1.00 H new ATOM 0 HA CYS A 43 -2.804 16.463 4.214 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -3.964 17.274 2.074 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -2.713 18.272 2.789 1.00 1.00 H new ATOM 640 N GLU A 44 -4.557 14.947 2.736 1.00 1.00 N ATOM 641 CA GLU A 44 -5.480 13.910 2.303 1.00 1.00 C ATOM 642 C GLU A 44 -4.883 13.045 1.184 1.00 1.00 C ATOM 643 O GLU A 44 -4.350 13.553 0.197 1.00 1.00 O ATOM 644 CB GLU A 44 -6.801 14.536 1.820 1.00 1.00 C ATOM 645 CG GLU A 44 -7.456 15.490 2.831 1.00 1.00 C ATOM 646 CD GLU A 44 -6.926 16.922 2.688 1.00 1.00 C ATOM 647 OE1 GLU A 44 -7.422 17.647 1.802 1.00 1.00 O ATOM 648 OE2 GLU A 44 -5.954 17.253 3.406 1.00 1.00 O ATOM 0 H GLU A 44 -5.048 15.812 2.961 1.00 1.00 H new ATOM 0 HA GLU A 44 -5.671 13.268 3.163 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -6.615 15.079 0.894 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -7.504 13.737 1.585 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -8.536 15.486 2.687 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -7.268 15.132 3.843 1.00 1.00 H new ATOM 655 N GLY A 45 -5.019 11.728 1.310 1.00 1.00 N ATOM 656 CA GLY A 45 -4.591 10.728 0.348 1.00 1.00 C ATOM 657 C GLY A 45 -5.220 9.397 0.756 1.00 1.00 C ATOM 658 O GLY A 45 -5.991 9.355 1.719 1.00 1.00 O ATOM 0 H GLY A 45 -5.455 11.311 2.133 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -4.903 11.007 -0.659 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -3.504 10.650 0.335 1.00 1.00 H new ATOM 662 N ASN A 46 -4.896 8.304 0.061 1.00 1.00 N ATOM 663 CA ASN A 46 -5.564 7.029 0.331 1.00 1.00 C ATOM 664 C ASN A 46 -4.743 6.226 1.339 1.00 1.00 C ATOM 665 O ASN A 46 -3.621 6.579 1.699 1.00 1.00 O ATOM 666 CB ASN A 46 -5.760 6.146 -0.919 1.00 1.00 C ATOM 667 CG ASN A 46 -6.456 6.770 -2.120 1.00 1.00 C ATOM 668 OD1 ASN A 46 -6.808 7.940 -2.131 1.00 1.00 O ATOM 669 ND2 ASN A 46 -6.698 5.977 -3.149 1.00 1.00 N ATOM 0 H ASN A 46 -4.192 8.274 -0.676 1.00 1.00 H new ATOM 0 HA ASN A 46 -6.552 7.288 0.713 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -4.779 5.799 -1.242 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -6.328 5.264 -0.622 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -7.185 6.339 -3.969 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -6.397 5.003 -3.124 1.00 1.00 H new ATOM 676 N GLY A 47 -5.298 5.080 1.730 1.00 1.00 N ATOM 677 CA GLY A 47 -4.747 4.187 2.745 1.00 1.00 C ATOM 678 C GLY A 47 -3.553 3.382 2.244 1.00 1.00 C ATOM 679 O GLY A 47 -2.822 2.815 3.052 1.00 1.00 O ATOM 0 H GLY A 47 -6.173 4.737 1.335 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -4.445 4.774 3.612 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -5.526 3.502 3.080 1.00 1.00 H new ATOM 683 N ASN A 48 -3.340 3.314 0.926 1.00 1.00 N ATOM 684 CA ASN A 48 -2.165 2.687 0.336 1.00 1.00 C ATOM 685 C ASN A 48 -1.038 3.713 0.424 1.00 1.00 C ATOM 686 O ASN A 48 -0.673 4.354 -0.563 1.00 1.00 O ATOM 687 CB ASN A 48 -2.465 2.232 -1.098 1.00 1.00 C ATOM 688 CG ASN A 48 -1.313 1.465 -1.745 1.00 1.00 C ATOM 689 OD1 ASN A 48 -0.267 1.211 -1.154 1.00 1.00 O ATOM 690 ND2 ASN A 48 -1.483 1.070 -2.991 1.00 1.00 N ATOM 0 H ASN A 48 -3.987 3.698 0.237 1.00 1.00 H new ATOM 0 HA ASN A 48 -1.869 1.782 0.866 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -3.354 1.601 -1.093 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -2.698 3.105 -1.707 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -0.745 0.552 -3.467 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -2.353 1.283 -3.479 1.00 1.00 H new ATOM 697 N ASN A 49 -0.568 3.951 1.651 1.00 1.00 N ATOM 698 CA ASN A 49 0.477 4.908 1.953 1.00 1.00 C ATOM 699 C ASN A 49 1.364 4.255 3.000 1.00 1.00 C ATOM 700 O ASN A 49 0.992 4.114 4.169 1.00 1.00 O ATOM 701 CB ASN A 49 -0.187 6.187 2.495 1.00 1.00 C ATOM 702 CG ASN A 49 0.789 7.321 2.792 1.00 1.00 C ATOM 703 OD1 ASN A 49 1.739 7.190 3.564 1.00 1.00 O ATOM 704 ND2 ASN A 49 0.552 8.481 2.201 1.00 1.00 N ATOM 0 H ASN A 49 -0.919 3.466 2.477 1.00 1.00 H new ATOM 0 HA ASN A 49 1.073 5.180 1.081 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -0.922 6.536 1.770 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -0.730 5.942 3.408 1.00 1.00 H new ATOM 0 HD21 ASN A 49 1.160 9.280 2.383 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -0.238 8.576 1.563 1.00 1.00 H new ATOM 711 N PHE A 50 2.592 3.958 2.598 1.00 1.00 N ATOM 712 CA PHE A 50 3.562 3.239 3.391 1.00 1.00 C ATOM 713 C PHE A 50 4.751 4.136 3.576 1.00 1.00 C ATOM 714 O PHE A 50 5.022 5.069 2.816 1.00 1.00 O ATOM 715 CB PHE A 50 3.877 1.864 2.801 1.00 1.00 C ATOM 716 CG PHE A 50 2.621 1.015 2.873 1.00 1.00 C ATOM 717 CD1 PHE A 50 2.251 0.450 4.109 1.00 1.00 C ATOM 718 CD2 PHE A 50 1.730 0.949 1.785 1.00 1.00 C ATOM 719 CE1 PHE A 50 0.989 -0.142 4.270 1.00 1.00 C ATOM 720 CE2 PHE A 50 0.472 0.342 1.946 1.00 1.00 C ATOM 721 CZ PHE A 50 0.087 -0.174 3.195 1.00 1.00 C ATOM 0 H PHE A 50 2.946 4.223 1.679 1.00 1.00 H new ATOM 0 HA PHE A 50 3.165 3.001 4.378 1.00 1.00 H new ATOM 0 HB2 PHE A 50 4.211 1.962 1.768 1.00 1.00 H new ATOM 0 HB3 PHE A 50 4.688 1.390 3.354 1.00 1.00 H new ATOM 0 HD1 PHE A 50 2.943 0.473 4.938 1.00 1.00 H new ATOM 0 HD2 PHE A 50 2.012 1.364 0.829 1.00 1.00 H new ATOM 0 HE1 PHE A 50 0.712 -0.573 5.221 1.00 1.00 H new ATOM 0 HE2 PHE A 50 -0.202 0.272 1.105 1.00 1.00 H new ATOM 0 HZ PHE A 50 -0.899 -0.594 3.327 1.00 1.00 H new ATOM 731 N HIS A 51 5.476 3.822 4.626 1.00 1.00 N ATOM 732 CA HIS A 51 6.582 4.631 5.092 1.00 1.00 C ATOM 733 C HIS A 51 7.931 4.060 4.721 1.00 1.00 C ATOM 734 O HIS A 51 8.953 4.714 4.887 1.00 1.00 O ATOM 735 CB HIS A 51 6.383 4.742 6.598 1.00 1.00 C ATOM 736 CG HIS A 51 4.951 5.164 6.907 1.00 1.00 C ATOM 737 ND1 HIS A 51 4.305 6.263 6.355 1.00 1.00 N ATOM 738 CD2 HIS A 51 3.984 4.268 7.284 1.00 1.00 C ATOM 739 CE1 HIS A 51 2.977 6.012 6.366 1.00 1.00 C ATOM 740 NE2 HIS A 51 2.757 4.815 6.944 1.00 1.00 N ATOM 0 H HIS A 51 5.313 2.987 5.188 1.00 1.00 H new ATOM 0 HA HIS A 51 6.584 5.611 4.614 1.00 1.00 H new ATOM 0 HB2 HIS A 51 6.599 3.785 7.073 1.00 1.00 H new ATOM 0 HB3 HIS A 51 7.082 5.468 7.013 1.00 1.00 H new ATOM 0 HD2 HIS A 51 4.148 3.312 7.759 1.00 1.00 H new ATOM 0 HE1 HIS A 51 2.213 6.667 5.974 1.00 1.00 H new ATOM 0 HE2 HIS A 51 1.846 4.386 7.104 1.00 1.00 H new ATOM 749 N SER A 52 7.904 2.867 4.164 1.00 1.00 N ATOM 750 CA SER A 52 9.089 2.093 3.864 1.00 1.00 C ATOM 751 C SER A 52 8.762 1.028 2.832 1.00 1.00 C ATOM 752 O SER A 52 7.594 0.753 2.554 1.00 1.00 O ATOM 753 CB SER A 52 9.564 1.446 5.183 1.00 1.00 C ATOM 754 OG SER A 52 8.435 1.025 5.934 1.00 1.00 O ATOM 0 H SER A 52 7.037 2.398 3.901 1.00 1.00 H new ATOM 0 HA SER A 52 9.875 2.726 3.451 1.00 1.00 H new ATOM 0 HB2 SER A 52 10.212 0.595 4.971 1.00 1.00 H new ATOM 0 HB3 SER A 52 10.153 2.159 5.760 1.00 1.00 H new ATOM 0 HG SER A 52 8.734 0.517 6.717 1.00 1.00 H new ATOM 760 N ARG A 53 9.814 0.431 2.269 1.00 1.00 N ATOM 761 CA ARG A 53 9.668 -0.706 1.367 1.00 1.00 C ATOM 762 C ARG A 53 9.050 -1.843 2.176 1.00 1.00 C ATOM 763 O ARG A 53 8.074 -2.414 1.730 1.00 1.00 O ATOM 764 CB ARG A 53 11.010 -1.069 0.734 1.00 1.00 C ATOM 765 CG ARG A 53 10.940 -2.320 -0.150 1.00 1.00 C ATOM 766 CD ARG A 53 9.995 -2.275 -1.361 1.00 1.00 C ATOM 767 NE ARG A 53 10.011 -3.583 -2.033 1.00 1.00 N ATOM 768 CZ ARG A 53 10.162 -3.914 -3.320 1.00 1.00 C ATOM 769 NH1 ARG A 53 10.149 -3.016 -4.300 1.00 1.00 N ATOM 770 NH2 ARG A 53 10.337 -5.188 -3.625 1.00 1.00 N ATOM 0 H ARG A 53 10.780 0.720 2.425 1.00 1.00 H new ATOM 0 HA ARG A 53 9.012 -0.474 0.528 1.00 1.00 H new ATOM 0 HB2 ARG A 53 11.362 -0.228 0.136 1.00 1.00 H new ATOM 0 HB3 ARG A 53 11.745 -1.229 1.523 1.00 1.00 H new ATOM 0 HG2 ARG A 53 11.945 -2.532 -0.514 1.00 1.00 H new ATOM 0 HG3 ARG A 53 10.644 -3.161 0.478 1.00 1.00 H new ATOM 0 HD2 ARG A 53 8.983 -2.030 -1.039 1.00 1.00 H new ATOM 0 HD3 ARG A 53 10.308 -1.493 -2.053 1.00 1.00 H new ATOM 0 HE ARG A 53 9.885 -4.378 -1.407 1.00 1.00 H new ATOM 0 HH11 ARG A 53 10.020 -2.027 -4.084 1.00 1.00 H new ATOM 0 HH12 ARG A 53 10.268 -3.315 -5.268 1.00 1.00 H new ATOM 0 HH21 ARG A 53 10.354 -5.891 -2.887 1.00 1.00 H new ATOM 0 HH22 ARG A 53 10.455 -5.468 -4.599 1.00 1.00 H new ATOM 784 N GLU A 54 9.599 -2.103 3.362 1.00 1.00 N ATOM 785 CA GLU A 54 9.159 -3.069 4.364 1.00 1.00 C ATOM 786 C GLU A 54 7.647 -3.034 4.588 1.00 1.00 C ATOM 787 O GLU A 54 6.963 -3.969 4.186 1.00 1.00 O ATOM 788 CB GLU A 54 9.978 -2.713 5.619 1.00 1.00 C ATOM 789 CG GLU A 54 9.486 -3.149 7.011 1.00 1.00 C ATOM 790 CD GLU A 54 9.300 -1.898 7.882 1.00 1.00 C ATOM 791 OE1 GLU A 54 8.571 -0.988 7.414 1.00 1.00 O ATOM 792 OE2 GLU A 54 9.970 -1.782 8.923 1.00 1.00 O ATOM 0 H GLU A 54 10.432 -1.601 3.671 1.00 1.00 H new ATOM 0 HA GLU A 54 9.334 -4.099 4.055 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.976 -3.130 5.483 1.00 1.00 H new ATOM 0 HB3 GLU A 54 10.085 -1.628 5.639 1.00 1.00 H new ATOM 0 HG2 GLU A 54 8.545 -3.693 6.926 1.00 1.00 H new ATOM 0 HG3 GLU A 54 10.206 -3.826 7.471 1.00 1.00 H new ATOM 799 N SER A 55 7.123 -1.939 5.137 1.00 1.00 N ATOM 800 CA SER A 55 5.696 -1.867 5.488 1.00 1.00 C ATOM 801 C SER A 55 4.786 -2.060 4.263 1.00 1.00 C ATOM 802 O SER A 55 3.707 -2.648 4.336 1.00 1.00 O ATOM 803 CB SER A 55 5.389 -0.562 6.249 1.00 1.00 C ATOM 804 OG SER A 55 5.813 0.634 5.597 1.00 1.00 O ATOM 0 H SER A 55 7.655 -1.095 5.349 1.00 1.00 H new ATOM 0 HA SER A 55 5.474 -2.698 6.157 1.00 1.00 H new ATOM 0 HB2 SER A 55 4.314 -0.503 6.419 1.00 1.00 H new ATOM 0 HB3 SER A 55 5.864 -0.611 7.229 1.00 1.00 H new ATOM 0 HG SER A 55 6.789 0.631 5.511 1.00 1.00 H new ATOM 810 N CYS A 56 5.240 -1.568 3.115 1.00 1.00 N ATOM 811 CA CYS A 56 4.519 -1.690 1.868 1.00 1.00 C ATOM 812 C CYS A 56 4.488 -3.135 1.388 1.00 1.00 C ATOM 813 O CYS A 56 3.449 -3.630 0.964 1.00 1.00 O ATOM 814 CB CYS A 56 5.222 -0.795 0.857 1.00 1.00 C ATOM 815 SG CYS A 56 4.189 -0.354 -0.540 1.00 1.00 S ATOM 0 H CYS A 56 6.127 -1.071 3.031 1.00 1.00 H new ATOM 0 HA CYS A 56 3.481 -1.385 1.997 1.00 1.00 H new ATOM 0 HB2 CYS A 56 5.553 0.115 1.357 1.00 1.00 H new ATOM 0 HB3 CYS A 56 6.116 -1.302 0.493 1.00 1.00 H new ATOM 820 N GLU A 57 5.639 -3.794 1.434 1.00 1.00 N ATOM 821 CA GLU A 57 5.755 -5.189 1.044 1.00 1.00 C ATOM 822 C GLU A 57 4.869 -6.042 1.956 1.00 1.00 C ATOM 823 O GLU A 57 4.310 -7.026 1.482 1.00 1.00 O ATOM 824 CB GLU A 57 7.197 -5.643 0.942 1.00 1.00 C ATOM 825 CG GLU A 57 7.840 -4.903 -0.241 1.00 1.00 C ATOM 826 CD GLU A 57 7.697 -5.508 -1.647 1.00 1.00 C ATOM 827 OE1 GLU A 57 8.564 -6.355 -1.968 1.00 1.00 O ATOM 828 OE2 GLU A 57 7.010 -4.914 -2.515 1.00 1.00 O ATOM 0 H GLU A 57 6.516 -3.375 1.743 1.00 1.00 H new ATOM 0 HA GLU A 57 5.381 -5.321 0.029 1.00 1.00 H new ATOM 0 HB2 GLU A 57 7.733 -5.424 1.866 1.00 1.00 H new ATOM 0 HB3 GLU A 57 7.248 -6.721 0.791 1.00 1.00 H new ATOM 0 HG2 GLU A 57 7.423 -3.896 -0.269 1.00 1.00 H new ATOM 0 HG3 GLU A 57 8.905 -4.802 -0.030 1.00 1.00 H new ATOM 835 N ASP A 58 4.717 -5.672 3.239 1.00 1.00 N ATOM 836 CA ASP A 58 3.773 -6.349 4.138 1.00 1.00 C ATOM 837 C ASP A 58 2.344 -6.095 3.649 1.00 1.00 C ATOM 838 O ASP A 58 1.517 -7.012 3.667 1.00 1.00 O ATOM 839 CB ASP A 58 3.898 -5.930 5.605 1.00 1.00 C ATOM 840 CG ASP A 58 2.785 -6.610 6.420 1.00 1.00 C ATOM 841 OD1 ASP A 58 2.873 -7.846 6.608 1.00 1.00 O ATOM 842 OD2 ASP A 58 1.836 -5.898 6.820 1.00 1.00 O ATOM 0 H ASP A 58 5.236 -4.909 3.674 1.00 1.00 H new ATOM 0 HA ASP A 58 4.019 -7.410 4.106 1.00 1.00 H new ATOM 0 HB2 ASP A 58 4.876 -6.213 5.995 1.00 1.00 H new ATOM 0 HB3 ASP A 58 3.821 -4.846 5.694 1.00 1.00 H new ATOM 847 N ALA A 59 2.039 -4.877 3.166 1.00 1.00 N ATOM 848 CA ALA A 59 0.739 -4.599 2.552 1.00 1.00 C ATOM 849 C ALA A 59 0.472 -5.626 1.444 1.00 1.00 C ATOM 850 O ALA A 59 -0.637 -6.145 1.379 1.00 1.00 O ATOM 851 CB ALA A 59 0.637 -3.163 2.034 1.00 1.00 C ATOM 0 H ALA A 59 2.673 -4.079 3.191 1.00 1.00 H new ATOM 0 HA ALA A 59 -0.032 -4.694 3.317 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -0.345 -3.006 1.588 1.00 1.00 H new ATOM 0 HB2 ALA A 59 0.775 -2.467 2.861 1.00 1.00 H new ATOM 0 HB3 ALA A 59 1.408 -2.991 1.283 1.00 1.00 H new ATOM 857 N CYS A 60 1.471 -5.908 0.605 1.00 1.00 N ATOM 858 CA CYS A 60 1.575 -6.912 -0.441 1.00 1.00 C ATOM 859 C CYS A 60 2.958 -6.796 -1.097 1.00 1.00 C ATOM 860 O CYS A 60 3.488 -5.691 -1.172 1.00 1.00 O ATOM 861 CB CYS A 60 0.515 -6.775 -1.531 1.00 1.00 C ATOM 862 SG CYS A 60 -1.153 -7.446 -1.289 1.00 1.00 S ATOM 0 H CYS A 60 2.333 -5.364 0.655 1.00 1.00 H new ATOM 0 HA CYS A 60 1.422 -7.880 0.036 1.00 1.00 H new ATOM 0 HB2 CYS A 60 0.406 -5.711 -1.740 1.00 1.00 H new ATOM 0 HB3 CYS A 60 0.919 -7.237 -2.432 1.00 1.00 H new ATOM 867 N PRO A 61 3.486 -7.858 -1.731 1.00 1.00 N ATOM 868 CA PRO A 61 2.830 -9.138 -1.947 1.00 1.00 C ATOM 869 C PRO A 61 3.143 -10.137 -0.816 1.00 1.00 C ATOM 870 O PRO A 61 4.295 -10.528 -0.637 1.00 1.00 O ATOM 871 CB PRO A 61 3.404 -9.611 -3.289 1.00 1.00 C ATOM 872 CG PRO A 61 4.842 -9.076 -3.283 1.00 1.00 C ATOM 873 CD PRO A 61 4.762 -7.807 -2.433 1.00 1.00 C ATOM 0 HA PRO A 61 1.743 -9.057 -1.955 1.00 1.00 H new ATOM 0 HB2 PRO A 61 3.382 -10.698 -3.372 1.00 1.00 H new ATOM 0 HB3 PRO A 61 2.834 -9.215 -4.129 1.00 1.00 H new ATOM 0 HG2 PRO A 61 5.535 -9.800 -2.855 1.00 1.00 H new ATOM 0 HG3 PRO A 61 5.191 -8.859 -4.292 1.00 1.00 H new ATOM 0 HD2 PRO A 61 5.591 -7.760 -1.727 1.00 1.00 H new ATOM 0 HD3 PRO A 61 4.825 -6.917 -3.059 1.00 1.00 H new