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 169:sc= 2.3 USER MOD Set 1.2: A 55 SER OG : rot -65:sc= 1.32 USER MOD Set 2.1: A 29 SER OG : rot 175:sc= 0.384 USER MOD Set 2.2: A 36 HIS : no HE2:sc= 1.72 K(o=2.1,f=-8.3!) USER MOD Single : A 16 GLN : amide:sc= 0.279 X(o=0.28,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.0116 USER MOD Single : A 33 GLN : amide:sc= 0.917 K(o=0.92,f=0) USER MOD Single : A 34 GLN : amide:sc= 1.41 K(o=1.4,f=-7.8!) USER MOD Single : A 40 TYR OH : rot -49:sc= 1.28 USER MOD Single : A 46 ASN : amide:sc= -2.4! C(o=-2.4!,f=-3.1!) USER MOD Single : A 48 ASN : amide:sc= 1.98 K(o=2,f=-8!) USER MOD Single : A 49 ASN : amide:sc= 0.679 K(o=0.68,f=-2.7!) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -5.938 -1.788 0.665 1.00 1.00 N ATOM 115 CA ALA A 9 -4.828 -0.983 0.180 1.00 1.00 C ATOM 116 C ALA A 9 -4.162 -1.632 -1.038 1.00 1.00 C ATOM 117 O ALA A 9 -3.714 -0.916 -1.931 1.00 1.00 O ATOM 118 CB ALA A 9 -3.815 -0.727 1.301 1.00 1.00 C ATOM 0 HA ALA A 9 -5.224 -0.019 -0.141 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -2.993 -0.123 0.917 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -4.303 -0.197 2.119 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -3.427 -1.678 1.665 1.00 1.00 H new ATOM 124 N CYS A 10 -4.143 -2.965 -1.098 1.00 1.00 N ATOM 125 CA CYS A 10 -3.493 -3.736 -2.141 1.00 1.00 C ATOM 126 C CYS A 10 -4.143 -3.445 -3.500 1.00 1.00 C ATOM 127 O CYS A 10 -3.463 -3.469 -4.528 1.00 1.00 O ATOM 128 CB CYS A 10 -3.656 -5.216 -1.779 1.00 1.00 C ATOM 129 SG CYS A 10 -2.497 -6.388 -2.506 1.00 1.00 S ATOM 0 H CYS A 10 -4.596 -3.549 -0.396 1.00 1.00 H new ATOM 0 HA CYS A 10 -2.438 -3.472 -2.216 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -3.588 -5.306 -0.695 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -4.663 -5.521 -2.061 1.00 1.00 H new ATOM 134 N VAL A 11 -5.456 -3.178 -3.518 1.00 1.00 N ATOM 135 CA VAL A 11 -6.215 -2.906 -4.736 1.00 1.00 C ATOM 136 C VAL A 11 -6.354 -1.390 -4.964 1.00 1.00 C ATOM 137 O VAL A 11 -6.823 -0.957 -6.019 1.00 1.00 O ATOM 138 CB VAL A 11 -7.552 -3.686 -4.635 1.00 1.00 C ATOM 139 CG1 VAL A 11 -8.565 -3.398 -5.757 1.00 1.00 C ATOM 140 CG2 VAL A 11 -7.273 -5.199 -4.675 1.00 1.00 C ATOM 0 H VAL A 11 -6.025 -3.146 -2.672 1.00 1.00 H new ATOM 0 HA VAL A 11 -5.700 -3.258 -5.630 1.00 1.00 H new ATOM 0 HB VAL A 11 -7.993 -3.351 -3.696 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -9.465 -3.991 -5.596 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -8.823 -2.339 -5.751 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -8.126 -3.659 -6.720 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -8.214 -5.745 -4.604 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -6.776 -5.453 -5.612 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -6.631 -5.473 -3.838 1.00 1.00 H new ATOM 150 N LEU A 12 -5.917 -0.552 -4.019 1.00 1.00 N ATOM 151 CA LEU A 12 -6.123 0.886 -4.070 1.00 1.00 C ATOM 152 C LEU A 12 -4.893 1.579 -4.648 1.00 1.00 C ATOM 153 O LEU A 12 -3.773 1.252 -4.263 1.00 1.00 O ATOM 154 CB LEU A 12 -6.531 1.330 -2.664 1.00 1.00 C ATOM 155 CG LEU A 12 -6.332 2.799 -2.280 1.00 1.00 C ATOM 156 CD1 LEU A 12 -7.523 3.683 -2.677 1.00 1.00 C ATOM 157 CD2 LEU A 12 -6.127 2.879 -0.763 1.00 1.00 C ATOM 0 H LEU A 12 -5.406 -0.862 -3.192 1.00 1.00 H new ATOM 0 HA LEU A 12 -6.926 1.175 -4.748 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -7.587 1.092 -2.534 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -5.977 0.722 -1.949 1.00 1.00 H new ATOM 0 HG LEU A 12 -5.463 3.172 -2.821 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -7.326 4.713 -2.380 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -7.666 3.637 -3.757 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -8.423 3.327 -2.176 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -5.983 3.919 -0.470 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -7.004 2.477 -0.256 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -5.248 2.298 -0.484 1.00 1.00 H new ATOM 169 N PRO A 13 -5.064 2.538 -5.569 1.00 1.00 N ATOM 170 CA PRO A 13 -3.946 3.232 -6.172 1.00 1.00 C ATOM 171 C PRO A 13 -3.307 4.225 -5.205 1.00 1.00 C ATOM 172 O PRO A 13 -3.859 4.595 -4.167 1.00 1.00 O ATOM 173 CB PRO A 13 -4.508 3.934 -7.408 1.00 1.00 C ATOM 174 CG PRO A 13 -6.005 4.092 -7.127 1.00 1.00 C ATOM 175 CD PRO A 13 -6.330 3.050 -6.055 1.00 1.00 C ATOM 0 HA PRO A 13 -3.150 2.537 -6.438 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -4.031 4.902 -7.563 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -4.335 3.345 -8.309 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -6.235 5.099 -6.779 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -6.594 3.924 -8.029 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -6.903 3.497 -5.243 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -6.938 2.246 -6.470 1.00 1.00 H new ATOM 183 N ALA A 14 -2.121 4.676 -5.602 1.00 1.00 N ATOM 184 CA ALA A 14 -1.393 5.723 -4.909 1.00 1.00 C ATOM 185 C ALA A 14 -2.124 7.047 -5.156 1.00 1.00 C ATOM 186 O ALA A 14 -2.619 7.269 -6.263 1.00 1.00 O ATOM 187 CB ALA A 14 0.028 5.775 -5.473 1.00 1.00 C ATOM 0 H ALA A 14 -1.636 4.317 -6.425 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.340 5.535 -3.837 1.00 1.00 H new ATOM 0 HB1 ALA A 14 0.593 6.557 -4.965 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.517 4.814 -5.316 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.012 5.992 -6.540 1.00 1.00 H new ATOM 193 N VAL A 15 -2.154 7.942 -4.168 1.00 1.00 N ATOM 194 CA VAL A 15 -2.787 9.254 -4.279 1.00 1.00 C ATOM 195 C VAL A 15 -1.852 10.272 -3.638 1.00 1.00 C ATOM 196 O VAL A 15 -1.267 10.012 -2.586 1.00 1.00 O ATOM 197 CB VAL A 15 -4.176 9.250 -3.608 1.00 1.00 C ATOM 198 CG1 VAL A 15 -4.873 10.618 -3.656 1.00 1.00 C ATOM 199 CG2 VAL A 15 -5.112 8.213 -4.246 1.00 1.00 C ATOM 0 H VAL A 15 -1.732 7.772 -3.255 1.00 1.00 H new ATOM 0 HA VAL A 15 -2.951 9.515 -5.324 1.00 1.00 H new ATOM 0 HB VAL A 15 -3.984 8.993 -2.566 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -5.845 10.548 -3.168 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -4.260 11.357 -3.140 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -5.009 10.921 -4.694 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -6.080 8.241 -3.746 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -5.243 8.443 -5.303 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -4.678 7.218 -4.142 1.00 1.00 H new ATOM 209 N GLN A 16 -1.726 11.429 -4.285 1.00 1.00 N ATOM 210 CA GLN A 16 -0.976 12.571 -3.778 1.00 1.00 C ATOM 211 C GLN A 16 -1.748 13.282 -2.676 1.00 1.00 C ATOM 212 O GLN A 16 -1.225 13.410 -1.575 1.00 1.00 O ATOM 213 CB GLN A 16 -0.573 13.523 -4.920 1.00 1.00 C ATOM 214 CG GLN A 16 0.684 12.976 -5.607 1.00 1.00 C ATOM 215 CD GLN A 16 1.084 13.707 -6.882 1.00 1.00 C ATOM 216 OE1 GLN A 16 0.585 13.410 -7.959 1.00 1.00 O ATOM 217 NE2 GLN A 16 2.023 14.639 -6.810 1.00 1.00 N ATOM 0 H GLN A 16 -2.152 11.600 -5.196 1.00 1.00 H new ATOM 0 HA GLN A 16 -0.051 12.204 -3.334 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -1.386 13.613 -5.640 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -0.383 14.522 -4.528 1.00 1.00 H new ATOM 0 HG2 GLN A 16 1.515 13.021 -4.903 1.00 1.00 H new ATOM 0 HG3 GLN A 16 0.523 11.924 -5.843 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.434 14.881 -5.908 1.00 1.00 H new ATOM 0 HE22 GLN A 16 2.335 15.115 -7.656 1.00 1.00 H new ATOM 226 N GLY A 17 -2.970 13.720 -2.967 1.00 1.00 N ATOM 227 CA GLY A 17 -3.783 14.523 -2.074 1.00 1.00 C ATOM 228 C GLY A 17 -3.953 15.929 -2.654 1.00 1.00 C ATOM 229 O GLY A 17 -3.420 16.209 -3.729 1.00 1.00 O ATOM 0 H GLY A 17 -3.429 13.518 -3.855 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -4.758 14.056 -1.936 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -3.314 14.579 -1.092 1.00 1.00 H new ATOM 233 N PRO A 18 -4.703 16.820 -1.987 1.00 1.00 N ATOM 234 CA PRO A 18 -5.006 18.147 -2.517 1.00 1.00 C ATOM 235 C PRO A 18 -3.837 19.140 -2.417 1.00 1.00 C ATOM 236 O PRO A 18 -3.889 20.210 -3.033 1.00 1.00 O ATOM 237 CB PRO A 18 -6.212 18.621 -1.694 1.00 1.00 C ATOM 238 CG PRO A 18 -6.045 17.911 -0.350 1.00 1.00 C ATOM 239 CD PRO A 18 -5.428 16.571 -0.746 1.00 1.00 C ATOM 0 HA PRO A 18 -5.208 18.096 -3.587 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -6.213 19.705 -1.576 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -7.153 18.352 -2.173 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -5.397 18.470 0.325 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -7.000 17.781 0.160 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -4.758 16.204 0.031 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -6.198 15.813 -0.888 1.00 1.00 H new ATOM 247 N CYS A 19 -2.806 18.856 -1.617 1.00 1.00 N ATOM 248 CA CYS A 19 -1.708 19.782 -1.355 1.00 1.00 C ATOM 249 C CYS A 19 -0.704 19.848 -2.508 1.00 1.00 C ATOM 250 O CYS A 19 -0.882 19.226 -3.551 1.00 1.00 O ATOM 251 CB CYS A 19 -1.055 19.439 -0.012 1.00 1.00 C ATOM 252 SG CYS A 19 -2.272 19.579 1.310 1.00 1.00 S ATOM 0 H CYS A 19 -2.712 17.965 -1.129 1.00 1.00 H new ATOM 0 HA CYS A 19 -2.117 20.790 -1.285 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -0.651 18.427 -0.041 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -0.218 20.111 0.178 1.00 1.00 H new ATOM 257 N ARG A 20 0.333 20.672 -2.338 1.00 1.00 N ATOM 258 CA ARG A 20 1.430 20.835 -3.297 1.00 1.00 C ATOM 259 C ARG A 20 2.815 20.674 -2.662 1.00 1.00 C ATOM 260 O ARG A 20 3.828 20.934 -3.303 1.00 1.00 O ATOM 261 CB ARG A 20 1.262 22.147 -4.067 1.00 1.00 C ATOM 262 CG ARG A 20 0.257 22.028 -5.234 1.00 1.00 C ATOM 263 CD ARG A 20 -0.941 22.981 -5.146 1.00 1.00 C ATOM 264 NE ARG A 20 -1.940 22.576 -4.133 1.00 1.00 N ATOM 265 CZ ARG A 20 -2.627 23.389 -3.316 1.00 1.00 C ATOM 266 NH1 ARG A 20 -2.352 24.692 -3.250 1.00 1.00 N ATOM 267 NH2 ARG A 20 -3.596 22.896 -2.557 1.00 1.00 N ATOM 0 H ARG A 20 0.436 21.259 -1.510 1.00 1.00 H new ATOM 0 HA ARG A 20 1.371 20.019 -4.017 1.00 1.00 H new ATOM 0 HB2 ARG A 20 0.926 22.925 -3.382 1.00 1.00 H new ATOM 0 HB3 ARG A 20 2.230 22.461 -4.457 1.00 1.00 H new ATOM 0 HG2 ARG A 20 0.784 22.214 -6.170 1.00 1.00 H new ATOM 0 HG3 ARG A 20 -0.113 21.003 -5.274 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -0.582 23.983 -4.911 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -1.425 23.036 -6.121 1.00 1.00 H new ATOM 0 HE ARG A 20 -2.126 21.577 -4.047 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -1.609 25.086 -3.827 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -2.885 25.295 -2.623 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -3.818 21.901 -2.595 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -4.120 23.512 -1.935 1.00 1.00 H new ATOM 281 N GLY A 21 2.846 20.336 -1.378 1.00 1.00 N ATOM 282 CA GLY A 21 4.073 19.995 -0.671 1.00 1.00 C ATOM 283 C GLY A 21 4.283 18.529 -1.060 1.00 1.00 C ATOM 284 O GLY A 21 3.293 17.851 -1.334 1.00 1.00 O ATOM 0 H GLY A 21 2.011 20.291 -0.794 1.00 1.00 H new ATOM 0 HA2 GLY A 21 4.909 20.621 -0.983 1.00 1.00 H new ATOM 0 HA3 GLY A 21 3.968 20.118 0.407 1.00 1.00 H new ATOM 288 N TRP A 22 5.506 17.999 -1.051 1.00 1.00 N ATOM 289 CA TRP A 22 5.786 16.666 -1.538 1.00 1.00 C ATOM 290 C TRP A 22 6.593 15.933 -0.480 1.00 1.00 C ATOM 291 O TRP A 22 7.586 16.433 0.041 1.00 1.00 O ATOM 292 CB TRP A 22 6.499 16.758 -2.893 1.00 1.00 C ATOM 293 CG TRP A 22 5.742 17.471 -3.987 1.00 1.00 C ATOM 294 CD1 TRP A 22 6.268 18.438 -4.772 1.00 1.00 C ATOM 295 CD2 TRP A 22 4.334 17.362 -4.394 1.00 1.00 C ATOM 296 NE1 TRP A 22 5.297 18.943 -5.612 1.00 1.00 N ATOM 297 CE2 TRP A 22 4.077 18.340 -5.402 1.00 1.00 C ATOM 298 CE3 TRP A 22 3.230 16.577 -3.992 1.00 1.00 C ATOM 299 CZ2 TRP A 22 2.801 18.546 -5.952 1.00 1.00 C ATOM 300 CZ3 TRP A 22 1.940 16.793 -4.511 1.00 1.00 C ATOM 301 CH2 TRP A 22 1.723 17.771 -5.494 1.00 1.00 C ATOM 0 H TRP A 22 6.328 18.492 -0.702 1.00 1.00 H new ATOM 0 HA TRP A 22 4.872 16.098 -1.709 1.00 1.00 H new ATOM 0 HB2 TRP A 22 7.452 17.266 -2.747 1.00 1.00 H new ATOM 0 HB3 TRP A 22 6.725 15.747 -3.233 1.00 1.00 H new ATOM 0 HD1 TRP A 22 7.296 18.767 -4.745 1.00 1.00 H new ATOM 0 HE1 TRP A 22 5.463 19.674 -6.304 1.00 1.00 H new ATOM 0 HE3 TRP A 22 3.380 15.790 -3.267 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 2.651 19.292 -6.718 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 1.111 16.202 -4.150 1.00 1.00 H new ATOM 0 HH2 TRP A 22 0.733 17.927 -5.896 1.00 1.00 H new ATOM 312 N GLU A 23 6.103 14.746 -0.181 1.00 1.00 N ATOM 313 CA GLU A 23 6.497 13.798 0.846 1.00 1.00 C ATOM 314 C GLU A 23 6.650 12.421 0.156 1.00 1.00 C ATOM 315 O GLU A 23 5.669 11.926 -0.398 1.00 1.00 O ATOM 316 CB GLU A 23 5.369 13.860 1.898 1.00 1.00 C ATOM 317 CG GLU A 23 5.322 12.745 2.937 1.00 1.00 C ATOM 318 CD GLU A 23 6.402 12.785 4.013 1.00 1.00 C ATOM 319 OE1 GLU A 23 7.523 12.319 3.734 1.00 1.00 O ATOM 320 OE2 GLU A 23 6.008 12.894 5.195 1.00 1.00 O ATOM 0 H GLU A 23 5.320 14.377 -0.721 1.00 1.00 H new ATOM 0 HA GLU A 23 7.446 14.005 1.341 1.00 1.00 H new ATOM 0 HB2 GLU A 23 5.451 14.810 2.426 1.00 1.00 H new ATOM 0 HB3 GLU A 23 4.415 13.870 1.370 1.00 1.00 H new ATOM 0 HG2 GLU A 23 4.349 12.773 3.427 1.00 1.00 H new ATOM 0 HG3 GLU A 23 5.390 11.789 2.418 1.00 1.00 H new ATOM 327 N PRO A 24 7.841 11.798 0.094 1.00 1.00 N ATOM 328 CA PRO A 24 8.031 10.467 -0.495 1.00 1.00 C ATOM 329 C PRO A 24 7.338 9.405 0.356 1.00 1.00 C ATOM 330 O PRO A 24 7.439 9.352 1.587 1.00 1.00 O ATOM 331 CB PRO A 24 9.548 10.261 -0.537 1.00 1.00 C ATOM 332 CG PRO A 24 10.060 11.105 0.628 1.00 1.00 C ATOM 333 CD PRO A 24 9.090 12.284 0.661 1.00 1.00 C ATOM 0 HA PRO A 24 7.595 10.385 -1.491 1.00 1.00 H new ATOM 0 HB2 PRO A 24 9.813 9.210 -0.417 1.00 1.00 H new ATOM 0 HB3 PRO A 24 9.971 10.590 -1.486 1.00 1.00 H new ATOM 0 HG2 PRO A 24 10.047 10.548 1.565 1.00 1.00 H new ATOM 0 HG3 PRO A 24 11.087 11.433 0.466 1.00 1.00 H new ATOM 0 HD2 PRO A 24 8.943 12.638 1.681 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.478 13.124 0.085 1.00 1.00 H new ATOM 341 N ARG A 25 6.643 8.506 -0.327 1.00 1.00 N ATOM 342 CA ARG A 25 6.010 7.337 0.258 1.00 1.00 C ATOM 343 C ARG A 25 6.277 6.151 -0.640 1.00 1.00 C ATOM 344 O ARG A 25 6.926 6.277 -1.674 1.00 1.00 O ATOM 345 CB ARG A 25 4.507 7.594 0.456 1.00 1.00 C ATOM 346 CG ARG A 25 4.226 8.534 1.626 1.00 1.00 C ATOM 347 CD ARG A 25 4.595 7.914 2.976 1.00 1.00 C ATOM 348 NE ARG A 25 4.257 8.826 4.069 1.00 1.00 N ATOM 349 CZ ARG A 25 5.074 9.763 4.567 1.00 1.00 C ATOM 350 NH1 ARG A 25 6.347 9.845 4.178 1.00 1.00 N ATOM 351 NH2 ARG A 25 4.600 10.616 5.470 1.00 1.00 N ATOM 0 H ARG A 25 6.501 8.574 -1.335 1.00 1.00 H new ATOM 0 HA ARG A 25 6.424 7.124 1.244 1.00 1.00 H new ATOM 0 HB2 ARG A 25 4.091 8.020 -0.457 1.00 1.00 H new ATOM 0 HB3 ARG A 25 3.998 6.645 0.626 1.00 1.00 H new ATOM 0 HG2 ARG A 25 4.787 9.458 1.488 1.00 1.00 H new ATOM 0 HG3 ARG A 25 3.169 8.800 1.629 1.00 1.00 H new ATOM 0 HD2 ARG A 25 4.066 6.970 3.106 1.00 1.00 H new ATOM 0 HD3 ARG A 25 5.661 7.688 3.000 1.00 1.00 H new ATOM 0 HE ARG A 25 3.329 8.742 4.483 1.00 1.00 H new ATOM 0 HH11 ARG A 25 6.713 9.187 3.490 1.00 1.00 H new ATOM 0 HH12 ARG A 25 6.954 10.566 4.569 1.00 1.00 H new ATOM 0 HH21 ARG A 25 3.628 10.550 5.773 1.00 1.00 H new ATOM 0 HH22 ARG A 25 5.208 11.336 5.860 1.00 1.00 H new ATOM 365 N TRP A 26 5.791 4.998 -0.222 1.00 1.00 N ATOM 366 CA TRP A 26 5.827 3.733 -0.912 1.00 1.00 C ATOM 367 C TRP A 26 4.375 3.311 -1.098 1.00 1.00 C ATOM 368 O TRP A 26 3.572 3.523 -0.189 1.00 1.00 O ATOM 369 CB TRP A 26 6.608 2.747 -0.033 1.00 1.00 C ATOM 370 CG TRP A 26 8.089 2.950 -0.019 1.00 1.00 C ATOM 371 CD1 TRP A 26 8.782 3.887 0.669 1.00 1.00 C ATOM 372 CD2 TRP A 26 9.071 2.218 -0.789 1.00 1.00 C ATOM 373 NE1 TRP A 26 10.126 3.783 0.360 1.00 1.00 N ATOM 374 CE2 TRP A 26 10.354 2.794 -0.577 1.00 1.00 C ATOM 375 CE3 TRP A 26 8.981 1.122 -1.661 1.00 1.00 C ATOM 376 CZ2 TRP A 26 11.495 2.316 -1.241 1.00 1.00 C ATOM 377 CZ3 TRP A 26 10.081 0.734 -2.439 1.00 1.00 C ATOM 378 CH2 TRP A 26 11.346 1.294 -2.196 1.00 1.00 C ATOM 0 H TRP A 26 5.325 4.921 0.682 1.00 1.00 H new ATOM 0 HA TRP A 26 6.318 3.777 -1.884 1.00 1.00 H new ATOM 0 HB2 TRP A 26 6.236 2.822 0.989 1.00 1.00 H new ATOM 0 HB3 TRP A 26 6.398 1.734 -0.375 1.00 1.00 H new ATOM 0 HD1 TRP A 26 8.352 4.604 1.353 1.00 1.00 H new ATOM 0 HE1 TRP A 26 10.857 4.363 0.772 1.00 1.00 H new ATOM 0 HE3 TRP A 26 8.055 0.572 -1.734 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 12.470 2.726 -1.022 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 9.956 0.004 -3.225 1.00 1.00 H new ATOM 0 HH2 TRP A 26 12.206 0.939 -2.744 1.00 1.00 H new ATOM 389 N ALA A 27 4.021 2.773 -2.264 1.00 1.00 N ATOM 390 CA ALA A 27 2.697 2.212 -2.511 1.00 1.00 C ATOM 391 C ALA A 27 2.864 0.893 -3.242 1.00 1.00 C ATOM 392 O ALA A 27 3.774 0.743 -4.071 1.00 1.00 O ATOM 393 CB ALA A 27 1.791 3.147 -3.325 1.00 1.00 C ATOM 0 H ALA A 27 4.648 2.715 -3.066 1.00 1.00 H new ATOM 0 HA ALA A 27 2.208 2.070 -1.547 1.00 1.00 H new ATOM 0 HB1 ALA A 27 0.821 2.673 -3.475 1.00 1.00 H new ATOM 0 HB2 ALA A 27 1.657 4.085 -2.786 1.00 1.00 H new ATOM 0 HB3 ALA A 27 2.251 3.348 -4.293 1.00 1.00 H new ATOM 399 N TYR A 28 1.973 -0.048 -2.946 1.00 1.00 N ATOM 400 CA TYR A 28 1.926 -1.319 -3.636 1.00 1.00 C ATOM 401 C TYR A 28 1.240 -1.142 -4.980 1.00 1.00 C ATOM 402 O TYR A 28 0.313 -0.346 -5.124 1.00 1.00 O ATOM 403 CB TYR A 28 1.171 -2.358 -2.805 1.00 1.00 C ATOM 404 CG TYR A 28 1.075 -3.691 -3.520 1.00 1.00 C ATOM 405 CD1 TYR A 28 2.205 -4.521 -3.654 1.00 1.00 C ATOM 406 CD2 TYR A 28 -0.146 -4.081 -4.097 1.00 1.00 C ATOM 407 CE1 TYR A 28 2.110 -5.736 -4.356 1.00 1.00 C ATOM 408 CE2 TYR A 28 -0.255 -5.309 -4.767 1.00 1.00 C ATOM 409 CZ TYR A 28 0.874 -6.144 -4.901 1.00 1.00 C ATOM 410 OH TYR A 28 0.774 -7.349 -5.523 1.00 1.00 O ATOM 0 H TYR A 28 1.265 0.056 -2.219 1.00 1.00 H new ATOM 0 HA TYR A 28 2.946 -1.672 -3.787 1.00 1.00 H new ATOM 0 HB2 TYR A 28 1.676 -2.494 -1.849 1.00 1.00 H new ATOM 0 HB3 TYR A 28 0.169 -1.990 -2.587 1.00 1.00 H new ATOM 0 HD1 TYR A 28 3.147 -4.224 -3.217 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -1.006 -3.431 -4.024 1.00 1.00 H new ATOM 0 HE1 TYR A 28 2.985 -6.358 -4.478 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -1.204 -5.615 -5.181 1.00 1.00 H new ATOM 0 HH TYR A 28 -0.144 -7.478 -5.841 1.00 1.00 H new ATOM 420 N SER A 29 1.771 -1.777 -6.013 1.00 1.00 N ATOM 421 CA SER A 29 1.188 -1.839 -7.334 1.00 1.00 C ATOM 422 C SER A 29 0.864 -3.299 -7.649 1.00 1.00 C ATOM 423 O SER A 29 1.811 -4.057 -7.870 1.00 1.00 O ATOM 424 CB SER A 29 2.195 -1.165 -8.258 1.00 1.00 C ATOM 425 OG SER A 29 2.072 0.214 -7.966 1.00 1.00 O ATOM 0 H SER A 29 2.655 -2.282 -5.946 1.00 1.00 H new ATOM 0 HA SER A 29 0.239 -1.315 -7.447 1.00 1.00 H new ATOM 0 HB2 SER A 29 3.208 -1.522 -8.070 1.00 1.00 H new ATOM 0 HB3 SER A 29 1.973 -1.371 -9.305 1.00 1.00 H new ATOM 0 HG SER A 29 2.746 0.716 -8.470 1.00 1.00 H new ATOM 431 N PRO A 30 -0.419 -3.694 -7.778 1.00 1.00 N ATOM 432 CA PRO A 30 -0.773 -5.044 -8.202 1.00 1.00 C ATOM 433 C PRO A 30 -0.375 -5.266 -9.661 1.00 1.00 C ATOM 434 O PRO A 30 0.082 -6.344 -10.015 1.00 1.00 O ATOM 435 CB PRO A 30 -2.286 -5.177 -7.987 1.00 1.00 C ATOM 436 CG PRO A 30 -2.797 -3.737 -7.999 1.00 1.00 C ATOM 437 CD PRO A 30 -1.618 -2.929 -7.454 1.00 1.00 C ATOM 0 HA PRO A 30 -0.243 -5.804 -7.628 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -2.749 -5.770 -8.776 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -2.512 -5.671 -7.042 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -3.070 -3.418 -9.005 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -3.684 -3.622 -7.376 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -1.582 -1.938 -7.907 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -1.709 -2.785 -6.377 1.00 1.00 H new ATOM 445 N LEU A 31 -0.455 -4.218 -10.490 1.00 1.00 N ATOM 446 CA LEU A 31 -0.040 -4.229 -11.892 1.00 1.00 C ATOM 447 C LEU A 31 1.472 -4.418 -12.057 1.00 1.00 C ATOM 448 O LEU A 31 1.932 -4.663 -13.167 1.00 1.00 O ATOM 449 CB LEU A 31 -0.507 -2.945 -12.584 1.00 1.00 C ATOM 450 CG LEU A 31 -1.993 -3.032 -12.980 1.00 1.00 C ATOM 451 CD1 LEU A 31 -2.489 -1.629 -13.308 1.00 1.00 C ATOM 452 CD2 LEU A 31 -2.236 -3.941 -14.193 1.00 1.00 C ATOM 0 H LEU A 31 -0.821 -3.314 -10.192 1.00 1.00 H new ATOM 0 HA LEU A 31 -0.513 -5.088 -12.367 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -0.355 -2.095 -11.919 1.00 1.00 H new ATOM 0 HB3 LEU A 31 0.099 -2.767 -13.473 1.00 1.00 H new ATOM 0 HG LEU A 31 -2.534 -3.465 -12.139 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -3.541 -1.672 -13.591 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -2.374 -0.989 -12.433 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -1.907 -1.221 -14.135 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -3.301 -3.962 -14.424 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -1.686 -3.556 -15.052 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -1.894 -4.951 -13.965 1.00 1.00 H new ATOM 464 N LEU A 32 2.249 -4.273 -10.980 1.00 1.00 N ATOM 465 CA LEU A 32 3.682 -4.545 -10.944 1.00 1.00 C ATOM 466 C LEU A 32 3.983 -5.714 -10.002 1.00 1.00 C ATOM 467 O LEU A 32 5.137 -6.112 -9.880 1.00 1.00 O ATOM 468 CB LEU A 32 4.392 -3.281 -10.445 1.00 1.00 C ATOM 469 CG LEU A 32 4.555 -2.205 -11.533 1.00 1.00 C ATOM 470 CD1 LEU A 32 4.936 -0.865 -10.891 1.00 1.00 C ATOM 471 CD2 LEU A 32 5.630 -2.584 -12.560 1.00 1.00 C ATOM 0 H LEU A 32 1.883 -3.953 -10.083 1.00 1.00 H new ATOM 0 HA LEU A 32 4.033 -4.814 -11.940 1.00 1.00 H new ATOM 0 HB2 LEU A 32 3.829 -2.862 -9.611 1.00 1.00 H new ATOM 0 HB3 LEU A 32 5.376 -3.552 -10.062 1.00 1.00 H new ATOM 0 HG LEU A 32 3.599 -2.123 -12.050 1.00 1.00 H new ATOM 0 HD11 LEU A 32 5.050 -0.109 -11.668 1.00 1.00 H new ATOM 0 HD12 LEU A 32 4.153 -0.558 -10.197 1.00 1.00 H new ATOM 0 HD13 LEU A 32 5.877 -0.975 -10.351 1.00 1.00 H new ATOM 0 HD21 LEU A 32 5.711 -1.796 -13.309 1.00 1.00 H new ATOM 0 HD22 LEU A 32 6.589 -2.705 -12.055 1.00 1.00 H new ATOM 0 HD23 LEU A 32 5.355 -3.520 -13.046 1.00 1.00 H new ATOM 483 N GLN A 33 2.953 -6.229 -9.320 1.00 1.00 N ATOM 484 CA GLN A 33 2.980 -7.241 -8.279 1.00 1.00 C ATOM 485 C GLN A 33 4.077 -6.904 -7.250 1.00 1.00 C ATOM 486 O GLN A 33 4.762 -7.785 -6.718 1.00 1.00 O ATOM 487 CB GLN A 33 3.075 -8.636 -8.921 1.00 1.00 C ATOM 488 CG GLN A 33 2.588 -9.722 -7.950 1.00 1.00 C ATOM 489 CD GLN A 33 3.591 -10.859 -7.763 1.00 1.00 C ATOM 490 OE1 GLN A 33 3.370 -11.982 -8.191 1.00 1.00 O ATOM 491 NE2 GLN A 33 4.714 -10.594 -7.116 1.00 1.00 N ATOM 0 H GLN A 33 2.000 -5.915 -9.505 1.00 1.00 H new ATOM 0 HA GLN A 33 2.053 -7.252 -7.706 1.00 1.00 H new ATOM 0 HB2 GLN A 33 2.477 -8.663 -9.832 1.00 1.00 H new ATOM 0 HB3 GLN A 33 4.106 -8.838 -9.211 1.00 1.00 H new ATOM 0 HG2 GLN A 33 2.380 -9.267 -6.982 1.00 1.00 H new ATOM 0 HG3 GLN A 33 1.648 -10.133 -8.317 1.00 1.00 H new ATOM 0 HE21 GLN A 33 4.889 -9.653 -6.763 1.00 1.00 H new ATOM 0 HE22 GLN A 33 5.405 -11.330 -6.971 1.00 1.00 H new ATOM 500 N GLN A 34 4.287 -5.610 -6.985 1.00 1.00 N ATOM 501 CA GLN A 34 5.381 -5.156 -6.141 1.00 1.00 C ATOM 502 C GLN A 34 5.112 -3.731 -5.674 1.00 1.00 C ATOM 503 O GLN A 34 4.277 -3.019 -6.237 1.00 1.00 O ATOM 504 CB GLN A 34 6.679 -5.203 -6.980 1.00 1.00 C ATOM 505 CG GLN A 34 8.005 -5.255 -6.212 1.00 1.00 C ATOM 506 CD GLN A 34 8.214 -6.478 -5.315 1.00 1.00 C ATOM 507 OE1 GLN A 34 9.136 -6.465 -4.509 1.00 1.00 O ATOM 508 NE2 GLN A 34 7.411 -7.528 -5.390 1.00 1.00 N ATOM 0 H GLN A 34 3.703 -4.857 -7.350 1.00 1.00 H new ATOM 0 HA GLN A 34 5.477 -5.794 -5.262 1.00 1.00 H new ATOM 0 HB2 GLN A 34 6.630 -6.076 -7.630 1.00 1.00 H new ATOM 0 HB3 GLN A 34 6.696 -4.325 -7.626 1.00 1.00 H new ATOM 0 HG2 GLN A 34 8.821 -5.214 -6.933 1.00 1.00 H new ATOM 0 HG3 GLN A 34 8.080 -4.360 -5.595 1.00 1.00 H new ATOM 0 HE21 GLN A 34 6.644 -7.536 -6.062 1.00 1.00 H new ATOM 0 HE22 GLN A 34 7.560 -8.329 -4.776 1.00 1.00 H new ATOM 517 N CYS A 35 5.866 -3.293 -4.675 1.00 1.00 N ATOM 518 CA CYS A 35 5.826 -1.927 -4.188 1.00 1.00 C ATOM 519 C CYS A 35 6.850 -1.064 -4.893 1.00 1.00 C ATOM 520 O CYS A 35 7.871 -1.544 -5.381 1.00 1.00 O ATOM 521 CB CYS A 35 6.099 -1.897 -2.691 1.00 1.00 C ATOM 522 SG CYS A 35 4.662 -2.353 -1.716 1.00 1.00 S ATOM 0 H CYS A 35 6.529 -3.886 -4.176 1.00 1.00 H new ATOM 0 HA CYS A 35 4.831 -1.531 -4.393 1.00 1.00 H new ATOM 0 HB2 CYS A 35 6.919 -2.577 -2.462 1.00 1.00 H new ATOM 0 HB3 CYS A 35 6.425 -0.897 -2.405 1.00 1.00 H new ATOM 527 N HIS A 36 6.586 0.240 -4.890 1.00 1.00 N ATOM 528 CA HIS A 36 7.527 1.234 -5.405 1.00 1.00 C ATOM 529 C HIS A 36 7.352 2.583 -4.693 1.00 1.00 C ATOM 530 O HIS A 36 6.248 2.862 -4.217 1.00 1.00 O ATOM 531 CB HIS A 36 7.359 1.368 -6.933 1.00 1.00 C ATOM 532 CG HIS A 36 6.029 1.932 -7.386 1.00 1.00 C ATOM 533 ND1 HIS A 36 5.679 3.272 -7.356 1.00 1.00 N ATOM 534 CD2 HIS A 36 4.960 1.226 -7.875 1.00 1.00 C ATOM 535 CE1 HIS A 36 4.415 3.381 -7.802 1.00 1.00 C ATOM 536 NE2 HIS A 36 3.973 2.155 -8.133 1.00 1.00 N ATOM 0 H HIS A 36 5.717 0.638 -4.532 1.00 1.00 H new ATOM 0 HA HIS A 36 8.544 0.899 -5.200 1.00 1.00 H new ATOM 0 HB2 HIS A 36 8.156 2.006 -7.316 1.00 1.00 H new ATOM 0 HB3 HIS A 36 7.492 0.385 -7.385 1.00 1.00 H new ATOM 0 HD1 HIS A 36 6.275 4.041 -7.050 1.00 1.00 H new ATOM 0 HD2 HIS A 36 4.902 0.158 -8.027 1.00 1.00 H new ATOM 0 HE1 HIS A 36 3.850 4.298 -7.881 1.00 1.00 H new ATOM 545 N PRO A 37 8.393 3.438 -4.630 1.00 1.00 N ATOM 546 CA PRO A 37 8.274 4.794 -4.095 1.00 1.00 C ATOM 547 C PRO A 37 7.293 5.636 -4.918 1.00 1.00 C ATOM 548 O PRO A 37 7.034 5.295 -6.079 1.00 1.00 O ATOM 549 CB PRO A 37 9.673 5.415 -4.181 1.00 1.00 C ATOM 550 CG PRO A 37 10.616 4.222 -4.283 1.00 1.00 C ATOM 551 CD PRO A 37 9.778 3.143 -4.968 1.00 1.00 C ATOM 0 HA PRO A 37 7.897 4.765 -3.073 1.00 1.00 H new ATOM 0 HB2 PRO A 37 9.764 6.068 -5.049 1.00 1.00 H new ATOM 0 HB3 PRO A 37 9.893 6.020 -3.302 1.00 1.00 H new ATOM 0 HG2 PRO A 37 11.505 4.465 -4.864 1.00 1.00 H new ATOM 0 HG3 PRO A 37 10.957 3.898 -3.300 1.00 1.00 H new ATOM 0 HD2 PRO A 37 9.928 3.159 -6.047 1.00 1.00 H new ATOM 0 HD3 PRO A 37 10.062 2.149 -4.621 1.00 1.00 H new ATOM 559 N PHE A 38 6.788 6.754 -4.386 1.00 1.00 N ATOM 560 CA PHE A 38 5.953 7.683 -5.134 1.00 1.00 C ATOM 561 C PHE A 38 5.938 9.021 -4.397 1.00 1.00 C ATOM 562 O PHE A 38 6.367 9.103 -3.243 1.00 1.00 O ATOM 563 CB PHE A 38 4.534 7.124 -5.360 1.00 1.00 C ATOM 564 CG PHE A 38 3.580 7.172 -4.179 1.00 1.00 C ATOM 565 CD1 PHE A 38 3.683 6.247 -3.125 1.00 1.00 C ATOM 566 CD2 PHE A 38 2.543 8.120 -4.165 1.00 1.00 C ATOM 567 CE1 PHE A 38 2.747 6.278 -2.073 1.00 1.00 C ATOM 568 CE2 PHE A 38 1.630 8.165 -3.100 1.00 1.00 C ATOM 569 CZ PHE A 38 1.721 7.234 -2.054 1.00 1.00 C ATOM 0 H PHE A 38 6.951 7.036 -3.419 1.00 1.00 H new ATOM 0 HA PHE A 38 6.371 7.829 -6.130 1.00 1.00 H new ATOM 0 HB2 PHE A 38 4.080 7.673 -6.185 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.625 6.086 -5.680 1.00 1.00 H new ATOM 0 HD1 PHE A 38 4.477 5.515 -3.122 1.00 1.00 H new ATOM 0 HD2 PHE A 38 2.448 8.821 -4.981 1.00 1.00 H new ATOM 0 HE1 PHE A 38 2.820 5.557 -1.272 1.00 1.00 H new ATOM 0 HE2 PHE A 38 0.856 8.918 -3.085 1.00 1.00 H new ATOM 0 HZ PHE A 38 1.008 7.253 -1.243 1.00 1.00 H new ATOM 579 N VAL A 39 5.462 10.064 -5.073 1.00 1.00 N ATOM 580 CA VAL A 39 5.273 11.377 -4.486 1.00 1.00 C ATOM 581 C VAL A 39 3.885 11.390 -3.857 1.00 1.00 C ATOM 582 O VAL A 39 2.904 11.123 -4.544 1.00 1.00 O ATOM 583 CB VAL A 39 5.417 12.479 -5.561 1.00 1.00 C ATOM 584 CG1 VAL A 39 5.215 13.862 -4.938 1.00 1.00 C ATOM 585 CG2 VAL A 39 6.815 12.433 -6.205 1.00 1.00 C ATOM 0 H VAL A 39 5.195 10.015 -6.056 1.00 1.00 H new ATOM 0 HA VAL A 39 6.030 11.580 -3.729 1.00 1.00 H new ATOM 0 HB VAL A 39 4.658 12.300 -6.322 1.00 1.00 H new ATOM 0 HG11 VAL A 39 5.320 14.627 -5.708 1.00 1.00 H new ATOM 0 HG12 VAL A 39 4.219 13.922 -4.500 1.00 1.00 H new ATOM 0 HG13 VAL A 39 5.963 14.024 -4.162 1.00 1.00 H new ATOM 0 HG21 VAL A 39 6.895 13.217 -6.958 1.00 1.00 H new ATOM 0 HG22 VAL A 39 7.574 12.588 -5.438 1.00 1.00 H new ATOM 0 HG23 VAL A 39 6.967 11.461 -6.675 1.00 1.00 H new ATOM 595 N TYR A 40 3.808 11.695 -2.569 1.00 1.00 N ATOM 596 CA TYR A 40 2.590 11.894 -1.804 1.00 1.00 C ATOM 597 C TYR A 40 2.603 13.363 -1.351 1.00 1.00 C ATOM 598 O TYR A 40 3.645 14.017 -1.407 1.00 1.00 O ATOM 599 CB TYR A 40 2.548 10.843 -0.688 1.00 1.00 C ATOM 600 CG TYR A 40 1.665 11.151 0.497 1.00 1.00 C ATOM 601 CD1 TYR A 40 0.273 11.292 0.356 1.00 1.00 C ATOM 602 CD2 TYR A 40 2.259 11.309 1.759 1.00 1.00 C ATOM 603 CE1 TYR A 40 -0.513 11.600 1.478 1.00 1.00 C ATOM 604 CE2 TYR A 40 1.475 11.561 2.890 1.00 1.00 C ATOM 605 CZ TYR A 40 0.079 11.707 2.755 1.00 1.00 C ATOM 606 OH TYR A 40 -0.675 11.976 3.845 1.00 1.00 O ATOM 0 H TYR A 40 4.645 11.817 -1.999 1.00 1.00 H new ATOM 0 HA TYR A 40 1.666 11.744 -2.362 1.00 1.00 H new ATOM 0 HB2 TYR A 40 2.219 9.899 -1.122 1.00 1.00 H new ATOM 0 HB3 TYR A 40 3.564 10.690 -0.325 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -0.190 11.164 -0.611 1.00 1.00 H new ATOM 0 HD2 TYR A 40 3.332 11.235 1.858 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -1.576 11.756 1.363 1.00 1.00 H new ATOM 0 HE2 TYR A 40 1.937 11.643 3.863 1.00 1.00 H new ATOM 0 HH TYR A 40 -1.257 12.742 3.659 1.00 1.00 H new ATOM 616 N GLY A 41 1.460 13.916 -0.942 1.00 1.00 N ATOM 617 CA GLY A 41 1.322 15.332 -0.620 1.00 1.00 C ATOM 618 C GLY A 41 1.357 15.665 0.870 1.00 1.00 C ATOM 619 O GLY A 41 1.175 16.827 1.229 1.00 1.00 O ATOM 0 H GLY A 41 0.597 13.385 -0.825 1.00 1.00 H new ATOM 0 HA2 GLY A 41 2.121 15.881 -1.118 1.00 1.00 H new ATOM 0 HA3 GLY A 41 0.381 15.693 -1.035 1.00 1.00 H new ATOM 623 N GLY A 42 1.547 14.674 1.745 1.00 1.00 N ATOM 624 CA GLY A 42 1.680 14.831 3.195 1.00 1.00 C ATOM 625 C GLY A 42 0.360 15.081 3.926 1.00 1.00 C ATOM 626 O GLY A 42 0.211 14.654 5.068 1.00 1.00 O ATOM 0 H GLY A 42 1.615 13.700 1.450 1.00 1.00 H new ATOM 0 HA2 GLY A 42 2.144 13.934 3.605 1.00 1.00 H new ATOM 0 HA3 GLY A 42 2.357 15.661 3.398 1.00 1.00 H new ATOM 630 N CYS A 43 -0.580 15.761 3.278 1.00 1.00 N ATOM 631 CA CYS A 43 -1.946 16.005 3.715 1.00 1.00 C ATOM 632 C CYS A 43 -2.840 14.864 3.202 1.00 1.00 C ATOM 633 O CYS A 43 -2.316 13.826 2.791 1.00 1.00 O ATOM 634 CB CYS A 43 -2.374 17.410 3.306 1.00 1.00 C ATOM 635 SG CYS A 43 -2.802 17.646 1.573 1.00 1.00 S ATOM 0 H CYS A 43 -0.392 16.185 2.370 1.00 1.00 H new ATOM 0 HA CYS A 43 -2.038 15.991 4.801 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -3.234 17.695 3.912 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -1.567 18.099 3.555 1.00 1.00 H new ATOM 640 N GLU A 44 -4.159 14.976 3.373 1.00 1.00 N ATOM 641 CA GLU A 44 -5.176 13.967 3.066 1.00 1.00 C ATOM 642 C GLU A 44 -4.824 13.120 1.833 1.00 1.00 C ATOM 643 O GLU A 44 -4.494 13.642 0.768 1.00 1.00 O ATOM 644 CB GLU A 44 -6.545 14.620 2.813 1.00 1.00 C ATOM 645 CG GLU A 44 -7.028 15.534 3.943 1.00 1.00 C ATOM 646 CD GLU A 44 -6.435 16.941 3.818 1.00 1.00 C ATOM 647 OE1 GLU A 44 -6.902 17.709 2.950 1.00 1.00 O ATOM 648 OE2 GLU A 44 -5.445 17.195 4.540 1.00 1.00 O ATOM 0 H GLU A 44 -4.572 15.828 3.754 1.00 1.00 H new ATOM 0 HA GLU A 44 -5.214 13.318 3.941 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -6.493 15.199 1.891 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -7.285 13.835 2.655 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -8.116 15.594 3.924 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -6.749 15.104 4.905 1.00 1.00 H new ATOM 655 N GLY A 45 -4.975 11.803 1.951 1.00 1.00 N ATOM 656 CA GLY A 45 -4.703 10.828 0.909 1.00 1.00 C ATOM 657 C GLY A 45 -5.281 9.488 1.352 1.00 1.00 C ATOM 658 O GLY A 45 -5.833 9.384 2.452 1.00 1.00 O ATOM 0 H GLY A 45 -5.305 11.372 2.815 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -5.151 11.143 -0.033 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -3.630 10.742 0.739 1.00 1.00 H new ATOM 662 N ASN A 46 -5.157 8.458 0.514 1.00 1.00 N ATOM 663 CA ASN A 46 -5.792 7.170 0.784 1.00 1.00 C ATOM 664 C ASN A 46 -4.816 6.231 1.506 1.00 1.00 C ATOM 665 O ASN A 46 -3.650 6.550 1.729 1.00 1.00 O ATOM 666 CB ASN A 46 -6.387 6.514 -0.479 1.00 1.00 C ATOM 667 CG ASN A 46 -7.313 7.389 -1.328 1.00 1.00 C ATOM 668 OD1 ASN A 46 -7.134 8.590 -1.469 1.00 1.00 O ATOM 669 ND2 ASN A 46 -8.326 6.800 -1.944 1.00 1.00 N ATOM 0 H ASN A 46 -4.624 8.491 -0.355 1.00 1.00 H new ATOM 0 HA ASN A 46 -6.639 7.362 1.443 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -5.564 6.176 -1.109 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -6.941 5.626 -0.174 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -8.953 7.348 -2.533 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -8.480 5.798 -1.830 1.00 1.00 H new ATOM 676 N GLY A 47 -5.299 5.029 1.816 1.00 1.00 N ATOM 677 CA GLY A 47 -4.613 4.020 2.621 1.00 1.00 C ATOM 678 C GLY A 47 -3.454 3.255 1.985 1.00 1.00 C ATOM 679 O GLY A 47 -2.787 2.522 2.710 1.00 1.00 O ATOM 0 H GLY A 47 -6.218 4.719 1.500 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -4.236 4.510 3.518 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -5.356 3.291 2.944 1.00 1.00 H new ATOM 683 N ASN A 48 -3.200 3.366 0.676 1.00 1.00 N ATOM 684 CA ASN A 48 -2.021 2.743 0.070 1.00 1.00 C ATOM 685 C ASN A 48 -0.896 3.765 0.183 1.00 1.00 C ATOM 686 O ASN A 48 -0.594 4.493 -0.765 1.00 1.00 O ATOM 687 CB ASN A 48 -2.285 2.272 -1.369 1.00 1.00 C ATOM 688 CG ASN A 48 -1.111 1.474 -1.942 1.00 1.00 C ATOM 689 OD1 ASN A 48 -0.071 1.290 -1.321 1.00 1.00 O ATOM 690 ND2 ASN A 48 -1.250 0.965 -3.148 1.00 1.00 N ATOM 0 H ASN A 48 -3.791 3.878 0.021 1.00 1.00 H new ATOM 0 HA ASN A 48 -1.744 1.826 0.591 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -3.184 1.656 -1.389 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -2.477 3.138 -2.003 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -0.494 0.420 -3.562 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -2.114 1.116 -3.669 1.00 1.00 H new ATOM 697 N ASN A 49 -0.370 3.906 1.401 1.00 1.00 N ATOM 698 CA ASN A 49 0.621 4.908 1.754 1.00 1.00 C ATOM 699 C ASN A 49 1.517 4.280 2.812 1.00 1.00 C ATOM 700 O ASN A 49 1.084 4.050 3.941 1.00 1.00 O ATOM 701 CB ASN A 49 -0.138 6.130 2.306 1.00 1.00 C ATOM 702 CG ASN A 49 0.738 7.348 2.564 1.00 1.00 C ATOM 703 OD1 ASN A 49 1.616 7.363 3.423 1.00 1.00 O ATOM 704 ND2 ASN A 49 0.493 8.418 1.827 1.00 1.00 N ATOM 0 H ASN A 49 -0.632 3.308 2.185 1.00 1.00 H new ATOM 0 HA ASN A 49 1.231 5.230 0.910 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -0.923 6.404 1.601 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -0.630 5.847 3.237 1.00 1.00 H new ATOM 0 HD21 ASN A 49 1.036 9.270 1.968 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -0.239 8.392 1.117 1.00 1.00 H new ATOM 711 N PHE A 50 2.781 4.049 2.467 1.00 1.00 N ATOM 712 CA PHE A 50 3.744 3.343 3.300 1.00 1.00 C ATOM 713 C PHE A 50 4.984 4.196 3.428 1.00 1.00 C ATOM 714 O PHE A 50 5.331 4.971 2.534 1.00 1.00 O ATOM 715 CB PHE A 50 4.019 1.946 2.715 1.00 1.00 C ATOM 716 CG PHE A 50 2.748 1.121 2.777 1.00 1.00 C ATOM 717 CD1 PHE A 50 2.287 0.666 4.026 1.00 1.00 C ATOM 718 CD2 PHE A 50 1.933 0.971 1.639 1.00 1.00 C ATOM 719 CE1 PHE A 50 1.001 0.117 4.149 1.00 1.00 C ATOM 720 CE2 PHE A 50 0.656 0.398 1.760 1.00 1.00 C ATOM 721 CZ PHE A 50 0.175 0.005 3.018 1.00 1.00 C ATOM 0 H PHE A 50 3.172 4.357 1.576 1.00 1.00 H new ATOM 0 HA PHE A 50 3.353 3.179 4.304 1.00 1.00 H new ATOM 0 HB2 PHE A 50 4.362 2.031 1.684 1.00 1.00 H new ATOM 0 HB3 PHE A 50 4.814 1.454 3.275 1.00 1.00 H new ATOM 0 HD1 PHE A 50 2.925 0.739 4.894 1.00 1.00 H new ATOM 0 HD2 PHE A 50 2.289 1.296 0.673 1.00 1.00 H new ATOM 0 HE1 PHE A 50 0.647 -0.219 5.112 1.00 1.00 H new ATOM 0 HE2 PHE A 50 0.043 0.260 0.882 1.00 1.00 H new ATOM 0 HZ PHE A 50 -0.828 -0.383 3.117 1.00 1.00 H new ATOM 731 N HIS A 51 5.659 4.078 4.564 1.00 1.00 N ATOM 732 CA HIS A 51 6.813 4.916 4.863 1.00 1.00 C ATOM 733 C HIS A 51 8.105 4.225 4.450 1.00 1.00 C ATOM 734 O HIS A 51 9.160 4.851 4.504 1.00 1.00 O ATOM 735 CB HIS A 51 6.859 5.192 6.371 1.00 1.00 C ATOM 736 CG HIS A 51 5.840 6.210 6.828 1.00 1.00 C ATOM 737 ND1 HIS A 51 6.106 7.534 7.132 1.00 1.00 N ATOM 738 CD2 HIS A 51 4.505 5.983 7.026 1.00 1.00 C ATOM 739 CE1 HIS A 51 4.945 8.097 7.529 1.00 1.00 C ATOM 740 NE2 HIS A 51 3.957 7.176 7.460 1.00 1.00 N ATOM 0 H HIS A 51 5.426 3.407 5.296 1.00 1.00 H new ATOM 0 HA HIS A 51 6.718 5.848 4.307 1.00 1.00 H new ATOM 0 HB2 HIS A 51 6.694 4.258 6.909 1.00 1.00 H new ATOM 0 HB3 HIS A 51 7.856 5.542 6.638 1.00 1.00 H new ATOM 0 HD2 HIS A 51 3.981 5.051 6.873 1.00 1.00 H new ATOM 0 HE1 HIS A 51 4.824 9.121 7.851 1.00 1.00 H new ATOM 0 HE2 HIS A 51 2.976 7.334 7.689 1.00 1.00 H new ATOM 749 N SER A 52 8.029 2.983 3.995 1.00 1.00 N ATOM 750 CA SER A 52 9.202 2.185 3.714 1.00 1.00 C ATOM 751 C SER A 52 8.859 1.051 2.762 1.00 1.00 C ATOM 752 O SER A 52 7.692 0.750 2.515 1.00 1.00 O ATOM 753 CB SER A 52 9.716 1.648 5.072 1.00 1.00 C ATOM 754 OG SER A 52 8.615 1.296 5.895 1.00 1.00 O ATOM 0 H SER A 52 7.148 2.504 3.811 1.00 1.00 H new ATOM 0 HA SER A 52 9.975 2.779 3.226 1.00 1.00 H new ATOM 0 HB2 SER A 52 10.355 0.780 4.912 1.00 1.00 H new ATOM 0 HB3 SER A 52 10.325 2.405 5.567 1.00 1.00 H new ATOM 0 HG SER A 52 8.936 0.794 6.673 1.00 1.00 H new ATOM 760 N ARG A 53 9.918 0.440 2.233 1.00 1.00 N ATOM 761 CA ARG A 53 9.898 -0.754 1.400 1.00 1.00 C ATOM 762 C ARG A 53 9.219 -1.867 2.206 1.00 1.00 C ATOM 763 O ARG A 53 8.178 -2.361 1.800 1.00 1.00 O ATOM 764 CB ARG A 53 11.355 -1.011 1.009 1.00 1.00 C ATOM 765 CG ARG A 53 11.639 -2.222 0.129 1.00 1.00 C ATOM 766 CD ARG A 53 10.866 -2.263 -1.188 1.00 1.00 C ATOM 767 NE ARG A 53 11.440 -3.253 -2.126 1.00 1.00 N ATOM 768 CZ ARG A 53 10.765 -4.215 -2.773 1.00 1.00 C ATOM 769 NH1 ARG A 53 9.459 -4.338 -2.615 1.00 1.00 N ATOM 770 NH2 ARG A 53 11.386 -5.045 -3.604 1.00 1.00 N ATOM 0 H ARG A 53 10.865 0.787 2.385 1.00 1.00 H new ATOM 0 HA ARG A 53 9.325 -0.673 0.476 1.00 1.00 H new ATOM 0 HB2 ARG A 53 11.727 -0.125 0.494 1.00 1.00 H new ATOM 0 HB3 ARG A 53 11.937 -1.116 1.925 1.00 1.00 H new ATOM 0 HG2 ARG A 53 12.706 -2.248 -0.093 1.00 1.00 H new ATOM 0 HG3 ARG A 53 11.409 -3.125 0.695 1.00 1.00 H new ATOM 0 HD2 ARG A 53 9.823 -2.510 -0.991 1.00 1.00 H new ATOM 0 HD3 ARG A 53 10.878 -1.275 -1.648 1.00 1.00 H new ATOM 0 HE ARG A 53 12.444 -3.199 -2.297 1.00 1.00 H new ATOM 0 HH11 ARG A 53 8.958 -3.699 -1.998 1.00 1.00 H new ATOM 0 HH12 ARG A 53 8.952 -5.072 -3.110 1.00 1.00 H new ATOM 0 HH21 ARG A 53 12.390 -4.956 -3.758 1.00 1.00 H new ATOM 0 HH22 ARG A 53 10.858 -5.771 -4.088 1.00 1.00 H new ATOM 784 N GLU A 54 9.762 -2.111 3.399 1.00 1.00 N ATOM 785 CA GLU A 54 9.303 -3.004 4.456 1.00 1.00 C ATOM 786 C GLU A 54 7.796 -2.917 4.689 1.00 1.00 C ATOM 787 O GLU A 54 7.086 -3.864 4.379 1.00 1.00 O ATOM 788 CB GLU A 54 10.141 -2.592 5.683 1.00 1.00 C ATOM 789 CG GLU A 54 9.649 -2.931 7.103 1.00 1.00 C ATOM 790 CD GLU A 54 9.474 -1.631 7.903 1.00 1.00 C ATOM 791 OE1 GLU A 54 8.803 -0.717 7.362 1.00 1.00 O ATOM 792 OE2 GLU A 54 10.089 -1.489 8.976 1.00 1.00 O ATOM 0 H GLU A 54 10.623 -1.638 3.674 1.00 1.00 H new ATOM 0 HA GLU A 54 9.447 -4.055 4.205 1.00 1.00 H new ATOM 0 HB2 GLU A 54 11.128 -3.040 5.567 1.00 1.00 H new ATOM 0 HB3 GLU A 54 10.274 -1.511 5.636 1.00 1.00 H new ATOM 0 HG2 GLU A 54 8.704 -3.471 7.054 1.00 1.00 H new ATOM 0 HG3 GLU A 54 10.364 -3.585 7.602 1.00 1.00 H new ATOM 799 N SER A 55 7.301 -1.779 5.176 1.00 1.00 N ATOM 800 CA SER A 55 5.874 -1.644 5.510 1.00 1.00 C ATOM 801 C SER A 55 4.964 -1.895 4.295 1.00 1.00 C ATOM 802 O SER A 55 3.849 -2.407 4.414 1.00 1.00 O ATOM 803 CB SER A 55 5.573 -0.307 6.212 1.00 1.00 C ATOM 804 OG SER A 55 6.012 0.854 5.512 1.00 1.00 O ATOM 0 H SER A 55 7.857 -0.942 5.349 1.00 1.00 H new ATOM 0 HA SER A 55 5.640 -2.430 6.228 1.00 1.00 H new ATOM 0 HB2 SER A 55 4.497 -0.232 6.371 1.00 1.00 H new ATOM 0 HB3 SER A 55 6.041 -0.318 7.196 1.00 1.00 H new ATOM 0 HG SER A 55 6.990 0.852 5.457 1.00 1.00 H new ATOM 810 N CYS A 56 5.437 -1.514 3.112 1.00 1.00 N ATOM 811 CA CYS A 56 4.707 -1.738 1.885 1.00 1.00 C ATOM 812 C CYS A 56 4.614 -3.221 1.566 1.00 1.00 C ATOM 813 O CYS A 56 3.536 -3.686 1.215 1.00 1.00 O ATOM 814 CB CYS A 56 5.421 -0.984 0.769 1.00 1.00 C ATOM 815 SG CYS A 56 4.372 -0.654 -0.653 1.00 1.00 S ATOM 0 H CYS A 56 6.333 -1.044 2.985 1.00 1.00 H new ATOM 0 HA CYS A 56 3.685 -1.373 1.989 1.00 1.00 H new ATOM 0 HB2 CYS A 56 5.797 -0.039 1.161 1.00 1.00 H new ATOM 0 HB3 CYS A 56 6.287 -1.562 0.446 1.00 1.00 H new ATOM 820 N GLU A 57 5.730 -3.940 1.670 1.00 1.00 N ATOM 821 CA GLU A 57 5.744 -5.394 1.519 1.00 1.00 C ATOM 822 C GLU A 57 4.879 -6.076 2.566 1.00 1.00 C ATOM 823 O GLU A 57 4.252 -7.083 2.240 1.00 1.00 O ATOM 824 CB GLU A 57 7.167 -5.952 1.439 1.00 1.00 C ATOM 825 CG GLU A 57 7.647 -5.767 -0.004 1.00 1.00 C ATOM 826 CD GLU A 57 9.158 -5.763 -0.136 1.00 1.00 C ATOM 827 OE1 GLU A 57 9.736 -4.688 0.133 1.00 1.00 O ATOM 828 OE2 GLU A 57 9.701 -6.658 -0.815 1.00 1.00 O ATOM 0 H GLU A 57 6.646 -3.534 1.860 1.00 1.00 H new ATOM 0 HA GLU A 57 5.288 -5.630 0.557 1.00 1.00 H new ATOM 0 HB2 GLU A 57 7.825 -5.429 2.133 1.00 1.00 H new ATOM 0 HB3 GLU A 57 7.183 -7.006 1.717 1.00 1.00 H new ATOM 0 HG2 GLU A 57 7.237 -6.566 -0.622 1.00 1.00 H new ATOM 0 HG3 GLU A 57 7.252 -4.829 -0.394 1.00 1.00 H new ATOM 835 N ASP A 58 4.811 -5.530 3.787 1.00 1.00 N ATOM 836 CA ASP A 58 3.888 -6.050 4.790 1.00 1.00 C ATOM 837 C ASP A 58 2.474 -5.900 4.238 1.00 1.00 C ATOM 838 O ASP A 58 1.712 -6.861 4.314 1.00 1.00 O ATOM 839 CB ASP A 58 4.003 -5.363 6.161 1.00 1.00 C ATOM 840 CG ASP A 58 2.809 -5.744 7.049 1.00 1.00 C ATOM 841 OD1 ASP A 58 2.664 -6.944 7.382 1.00 1.00 O ATOM 842 OD2 ASP A 58 1.963 -4.873 7.353 1.00 1.00 O ATOM 0 H ASP A 58 5.377 -4.740 4.096 1.00 1.00 H new ATOM 0 HA ASP A 58 4.142 -7.094 4.973 1.00 1.00 H new ATOM 0 HB2 ASP A 58 4.934 -5.657 6.646 1.00 1.00 H new ATOM 0 HB3 ASP A 58 4.038 -4.281 6.032 1.00 1.00 H new ATOM 847 N ALA A 59 2.120 -4.751 3.636 1.00 1.00 N ATOM 848 CA ALA A 59 0.794 -4.611 3.053 1.00 1.00 C ATOM 849 C ALA A 59 0.566 -5.629 1.930 1.00 1.00 C ATOM 850 O ALA A 59 -0.377 -6.415 2.031 1.00 1.00 O ATOM 851 CB ALA A 59 0.549 -3.174 2.598 1.00 1.00 C ATOM 0 H ALA A 59 2.722 -3.932 3.546 1.00 1.00 H new ATOM 0 HA ALA A 59 0.057 -4.832 3.825 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -0.448 -3.094 2.166 1.00 1.00 H new ATOM 0 HB2 ALA A 59 0.629 -2.503 3.453 1.00 1.00 H new ATOM 0 HB3 ALA A 59 1.292 -2.898 1.850 1.00 1.00 H new ATOM 857 N CYS A 60 1.376 -5.590 0.866 1.00 1.00 N ATOM 858 CA CYS A 60 1.389 -6.545 -0.232 1.00 1.00 C ATOM 859 C CYS A 60 2.757 -6.687 -0.910 1.00 1.00 C ATOM 860 O CYS A 60 3.519 -5.723 -0.933 1.00 1.00 O ATOM 861 CB CYS A 60 0.309 -6.224 -1.266 1.00 1.00 C ATOM 862 SG CYS A 60 -1.354 -6.811 -0.878 1.00 1.00 S ATOM 0 H CYS A 60 2.071 -4.853 0.748 1.00 1.00 H new ATOM 0 HA CYS A 60 1.168 -7.511 0.222 1.00 1.00 H new ATOM 0 HB2 CYS A 60 0.270 -5.143 -1.398 1.00 1.00 H new ATOM 0 HB3 CYS A 60 0.610 -6.652 -2.222 1.00 1.00 H new ATOM 867 N PRO A 61 3.031 -7.784 -1.652 1.00 1.00 N ATOM 868 CA PRO A 61 2.121 -8.871 -2.028 1.00 1.00 C ATOM 869 C PRO A 61 1.808 -9.869 -0.900 1.00 1.00 C ATOM 870 O PRO A 61 2.591 -10.764 -0.596 1.00 1.00 O ATOM 871 CB PRO A 61 2.792 -9.548 -3.229 1.00 1.00 C ATOM 872 CG PRO A 61 4.282 -9.356 -2.955 1.00 1.00 C ATOM 873 CD PRO A 61 4.335 -7.991 -2.268 1.00 1.00 C ATOM 0 HA PRO A 61 1.136 -8.469 -2.266 1.00 1.00 H new ATOM 0 HB2 PRO A 61 2.528 -10.604 -3.295 1.00 1.00 H new ATOM 0 HB3 PRO A 61 2.493 -9.086 -4.170 1.00 1.00 H new ATOM 0 HG2 PRO A 61 4.679 -10.145 -2.316 1.00 1.00 H new ATOM 0 HG3 PRO A 61 4.866 -9.367 -3.875 1.00 1.00 H new ATOM 0 HD2 PRO A 61 5.126 -7.965 -1.519 1.00 1.00 H new ATOM 0 HD3 PRO A 61 4.553 -7.203 -2.989 1.00 1.00 H new