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 -14:sc= 1.04 USER MOD Set 1.2: A 55 SER OG : rot 24:sc= 1.15 USER MOD Set 2.1: A 49 ASN : amide:sc= -0.456 K(o=-0.47,f=-1) USER MOD Set 2.2: A 51 HIS : no HD1:sc= -0.0168 X(o=-0.47,f=-0.56) USER MOD Set 3.1: A 29 SER OG : rot 173:sc= 0.764 USER MOD Set 3.2: A 36 HIS : no HE2:sc= 1.91 K(o=2.7,f=-8.4!) USER MOD Single : A 16 GLN : amide:sc= 1.01 K(o=1,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0.939 K(o=0.94,f=0) USER MOD Single : A 34 GLN : amide:sc= 1.16 K(o=1.2,f=-0.45) USER MOD Single : A 40 TYR OH : rot -40:sc= 0.848 USER MOD Single : A 46 ASN : amide:sc= -1.84 K(o=-1.8,f=-1.2) USER MOD Single : A 48 ASN : amide:sc= 2.22 K(o=2.2,f=-8.9!) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -5.302 -1.456 0.564 1.00 1.00 N ATOM 115 CA ALA A 9 -4.259 -0.811 -0.196 1.00 1.00 C ATOM 116 C ALA A 9 -3.843 -1.605 -1.432 1.00 1.00 C ATOM 117 O ALA A 9 -3.563 -1.005 -2.466 1.00 1.00 O ATOM 118 CB ALA A 9 -3.040 -0.625 0.706 1.00 1.00 C ATOM 0 HA ALA A 9 -4.652 0.145 -0.544 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -2.243 -0.138 0.144 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -3.311 -0.006 1.561 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -2.695 -1.598 1.057 1.00 1.00 H new ATOM 124 N CYS A 10 -3.794 -2.935 -1.330 1.00 1.00 N ATOM 125 CA CYS A 10 -3.300 -3.794 -2.394 1.00 1.00 C ATOM 126 C CYS A 10 -4.177 -3.667 -3.650 1.00 1.00 C ATOM 127 O CYS A 10 -3.685 -3.816 -4.769 1.00 1.00 O ATOM 128 CB CYS A 10 -3.238 -5.228 -1.853 1.00 1.00 C ATOM 129 SG CYS A 10 -2.378 -6.478 -2.846 1.00 1.00 S ATOM 0 H CYS A 10 -4.099 -3.443 -0.500 1.00 1.00 H new ATOM 0 HA CYS A 10 -2.299 -3.493 -2.702 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.762 -5.195 -0.873 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -4.261 -5.571 -1.698 1.00 1.00 H new ATOM 134 N VAL A 11 -5.474 -3.410 -3.475 1.00 1.00 N ATOM 135 CA VAL A 11 -6.428 -3.248 -4.567 1.00 1.00 C ATOM 136 C VAL A 11 -6.653 -1.762 -4.918 1.00 1.00 C ATOM 137 O VAL A 11 -7.313 -1.476 -5.917 1.00 1.00 O ATOM 138 CB VAL A 11 -7.717 -4.017 -4.168 1.00 1.00 C ATOM 139 CG1 VAL A 11 -8.830 -4.001 -5.231 1.00 1.00 C ATOM 140 CG2 VAL A 11 -7.411 -5.505 -3.891 1.00 1.00 C ATOM 0 H VAL A 11 -5.896 -3.307 -2.552 1.00 1.00 H new ATOM 0 HA VAL A 11 -6.044 -3.673 -5.494 1.00 1.00 H new ATOM 0 HB VAL A 11 -8.069 -3.489 -3.282 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -9.690 -4.562 -4.866 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -9.127 -2.972 -5.432 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -8.462 -4.458 -6.150 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -8.331 -6.020 -3.614 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -6.994 -5.964 -4.788 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -6.692 -5.583 -3.076 1.00 1.00 H new ATOM 150 N LEU A 12 -6.117 -0.796 -4.155 1.00 1.00 N ATOM 151 CA LEU A 12 -6.425 0.618 -4.356 1.00 1.00 C ATOM 152 C LEU A 12 -5.290 1.422 -4.993 1.00 1.00 C ATOM 153 O LEU A 12 -4.124 1.138 -4.734 1.00 1.00 O ATOM 154 CB LEU A 12 -6.850 1.159 -2.991 1.00 1.00 C ATOM 155 CG LEU A 12 -7.129 2.652 -2.808 1.00 1.00 C ATOM 156 CD1 LEU A 12 -8.605 2.987 -3.093 1.00 1.00 C ATOM 157 CD2 LEU A 12 -6.830 2.992 -1.350 1.00 1.00 C ATOM 0 H LEU A 12 -5.466 -0.976 -3.391 1.00 1.00 H new ATOM 0 HA LEU A 12 -7.227 0.723 -5.086 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -7.753 0.623 -2.698 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -6.072 0.886 -2.278 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.511 3.223 -3.501 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -8.769 4.056 -2.954 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.849 2.713 -4.120 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -9.243 2.430 -2.408 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -7.017 4.052 -1.178 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -7.473 2.399 -0.699 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -5.786 2.768 -1.131 1.00 1.00 H new ATOM 169 N PRO A 13 -5.606 2.443 -5.805 1.00 1.00 N ATOM 170 CA PRO A 13 -4.622 3.369 -6.357 1.00 1.00 C ATOM 171 C PRO A 13 -3.856 4.102 -5.245 1.00 1.00 C ATOM 172 O PRO A 13 -4.353 4.254 -4.126 1.00 1.00 O ATOM 173 CB PRO A 13 -5.432 4.389 -7.171 1.00 1.00 C ATOM 174 CG PRO A 13 -6.761 3.695 -7.465 1.00 1.00 C ATOM 175 CD PRO A 13 -6.940 2.730 -6.297 1.00 1.00 C ATOM 0 HA PRO A 13 -3.884 2.837 -6.957 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -5.584 5.311 -6.609 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -4.915 4.658 -8.092 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -7.581 4.411 -7.521 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -6.733 3.167 -8.418 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -7.557 3.174 -5.515 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -7.442 1.817 -6.619 1.00 1.00 H new ATOM 183 N ALA A 14 -2.659 4.603 -5.556 1.00 1.00 N ATOM 184 CA ALA A 14 -1.906 5.435 -4.624 1.00 1.00 C ATOM 185 C ALA A 14 -2.627 6.786 -4.510 1.00 1.00 C ATOM 186 O ALA A 14 -3.244 7.225 -5.483 1.00 1.00 O ATOM 187 CB ALA A 14 -0.483 5.636 -5.162 1.00 1.00 C ATOM 0 H ALA A 14 -2.192 4.445 -6.449 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.843 4.963 -3.643 1.00 1.00 H new ATOM 0 HB1 ALA A 14 0.084 6.257 -4.469 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.007 4.668 -5.265 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.528 6.126 -6.135 1.00 1.00 H new ATOM 193 N VAL A 15 -2.499 7.487 -3.378 1.00 1.00 N ATOM 194 CA VAL A 15 -3.045 8.837 -3.224 1.00 1.00 C ATOM 195 C VAL A 15 -1.940 9.747 -2.717 1.00 1.00 C ATOM 196 O VAL A 15 -1.220 9.423 -1.770 1.00 1.00 O ATOM 197 CB VAL A 15 -4.284 8.877 -2.314 1.00 1.00 C ATOM 198 CG1 VAL A 15 -4.894 10.287 -2.228 1.00 1.00 C ATOM 199 CG2 VAL A 15 -5.379 7.929 -2.810 1.00 1.00 C ATOM 0 H VAL A 15 -2.018 7.137 -2.550 1.00 1.00 H new ATOM 0 HA VAL A 15 -3.394 9.188 -4.195 1.00 1.00 H new ATOM 0 HB VAL A 15 -3.934 8.567 -1.330 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -5.766 10.267 -1.575 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -4.155 10.979 -1.825 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -5.194 10.615 -3.223 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -6.238 7.985 -2.142 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -5.682 8.218 -3.816 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -4.997 6.908 -2.826 1.00 1.00 H new ATOM 209 N GLN A 16 -1.828 10.881 -3.400 1.00 1.00 N ATOM 210 CA GLN A 16 -0.812 11.911 -3.221 1.00 1.00 C ATOM 211 C GLN A 16 -1.332 13.065 -2.355 1.00 1.00 C ATOM 212 O GLN A 16 -0.539 13.732 -1.694 1.00 1.00 O ATOM 213 CB GLN A 16 -0.396 12.465 -4.597 1.00 1.00 C ATOM 214 CG GLN A 16 -0.046 11.386 -5.636 1.00 1.00 C ATOM 215 CD GLN A 16 0.455 12.007 -6.937 1.00 1.00 C ATOM 216 OE1 GLN A 16 -0.278 12.115 -7.908 1.00 1.00 O ATOM 217 NE2 GLN A 16 1.708 12.423 -6.986 1.00 1.00 N ATOM 0 H GLN A 16 -2.487 11.120 -4.141 1.00 1.00 H new ATOM 0 HA GLN A 16 0.042 11.459 -2.718 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -1.207 13.080 -4.988 1.00 1.00 H new ATOM 0 HB3 GLN A 16 0.466 13.120 -4.466 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.718 10.722 -5.230 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -0.925 10.774 -5.838 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.310 12.327 -6.168 1.00 1.00 H new ATOM 0 HE22 GLN A 16 2.074 12.840 -7.842 1.00 1.00 H new ATOM 226 N GLY A 17 -2.651 13.262 -2.347 1.00 1.00 N ATOM 227 CA GLY A 17 -3.346 14.364 -1.707 1.00 1.00 C ATOM 228 C GLY A 17 -3.310 15.609 -2.608 1.00 1.00 C ATOM 229 O GLY A 17 -2.582 15.631 -3.602 1.00 1.00 O ATOM 0 H GLY A 17 -3.291 12.619 -2.813 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -4.379 14.083 -1.504 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -2.882 14.588 -0.747 1.00 1.00 H new ATOM 233 N PRO A 18 -4.090 16.656 -2.298 1.00 1.00 N ATOM 234 CA PRO A 18 -4.237 17.843 -3.149 1.00 1.00 C ATOM 235 C PRO A 18 -3.067 18.846 -3.107 1.00 1.00 C ATOM 236 O PRO A 18 -3.132 19.884 -3.776 1.00 1.00 O ATOM 237 CB PRO A 18 -5.549 18.488 -2.684 1.00 1.00 C ATOM 238 CG PRO A 18 -5.638 18.100 -1.210 1.00 1.00 C ATOM 239 CD PRO A 18 -5.035 16.697 -1.188 1.00 1.00 C ATOM 0 HA PRO A 18 -4.241 17.541 -4.196 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -5.531 19.570 -2.813 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -6.402 18.113 -3.249 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -5.080 18.789 -0.577 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -6.668 18.102 -0.853 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -4.534 16.501 -0.240 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -5.808 15.937 -1.303 1.00 1.00 H new ATOM 247 N CYS A 19 -2.049 18.637 -2.272 1.00 1.00 N ATOM 248 CA CYS A 19 -0.945 19.571 -2.042 1.00 1.00 C ATOM 249 C CYS A 19 -0.024 19.735 -3.259 1.00 1.00 C ATOM 250 O CYS A 19 -0.255 19.184 -4.331 1.00 1.00 O ATOM 251 CB CYS A 19 -0.140 19.114 -0.819 1.00 1.00 C ATOM 252 SG CYS A 19 -1.100 19.022 0.699 1.00 1.00 S ATOM 0 H CYS A 19 -1.967 17.784 -1.718 1.00 1.00 H new ATOM 0 HA CYS A 19 -1.384 20.552 -1.861 1.00 1.00 H new ATOM 0 HB2 CYS A 19 0.289 18.133 -1.025 1.00 1.00 H new ATOM 0 HB3 CYS A 19 0.693 19.801 -0.668 1.00 1.00 H new ATOM 257 N ARG A 20 1.012 20.565 -3.096 1.00 1.00 N ATOM 258 CA ARG A 20 2.091 20.776 -4.067 1.00 1.00 C ATOM 259 C ARG A 20 3.488 20.681 -3.445 1.00 1.00 C ATOM 260 O ARG A 20 4.483 20.984 -4.096 1.00 1.00 O ATOM 261 CB ARG A 20 1.867 22.064 -4.862 1.00 1.00 C ATOM 262 CG ARG A 20 0.874 21.886 -6.031 1.00 1.00 C ATOM 263 CD ARG A 20 -0.361 22.788 -5.966 1.00 1.00 C ATOM 264 NE ARG A 20 -1.351 22.348 -4.963 1.00 1.00 N ATOM 265 CZ ARG A 20 -2.145 23.141 -4.227 1.00 1.00 C ATOM 266 NH1 ARG A 20 -2.003 24.467 -4.252 1.00 1.00 N ATOM 267 NH2 ARG A 20 -3.087 22.606 -3.461 1.00 1.00 N ATOM 0 H ARG A 20 1.126 21.129 -2.254 1.00 1.00 H new ATOM 0 HA ARG A 20 2.052 19.951 -4.778 1.00 1.00 H new ATOM 0 HB2 ARG A 20 1.495 22.838 -4.191 1.00 1.00 H new ATOM 0 HB3 ARG A 20 2.822 22.413 -5.254 1.00 1.00 H new ATOM 0 HG2 ARG A 20 1.398 22.078 -6.967 1.00 1.00 H new ATOM 0 HG3 ARG A 20 0.547 20.847 -6.056 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -0.047 23.806 -5.735 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -0.835 22.815 -6.947 1.00 1.00 H new ATOM 0 HE ARG A 20 -1.440 21.343 -4.815 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -1.283 24.892 -4.836 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -2.614 25.056 -3.687 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -3.207 21.593 -3.432 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -3.691 23.207 -2.901 1.00 1.00 H new ATOM 281 N GLY A 21 3.547 20.348 -2.162 1.00 1.00 N ATOM 282 CA GLY A 21 4.794 20.068 -1.461 1.00 1.00 C ATOM 283 C GLY A 21 5.019 18.584 -1.763 1.00 1.00 C ATOM 284 O GLY A 21 4.029 17.870 -1.924 1.00 1.00 O ATOM 0 H GLY A 21 2.720 20.264 -1.571 1.00 1.00 H new ATOM 0 HA2 GLY A 21 5.613 20.686 -1.829 1.00 1.00 H new ATOM 0 HA3 GLY A 21 4.709 20.256 -0.391 1.00 1.00 H new ATOM 288 N TRP A 22 6.257 18.087 -1.758 1.00 1.00 N ATOM 289 CA TRP A 22 6.556 16.728 -2.177 1.00 1.00 C ATOM 290 C TRP A 22 7.313 15.982 -1.084 1.00 1.00 C ATOM 291 O TRP A 22 8.459 16.289 -0.774 1.00 1.00 O ATOM 292 CB TRP A 22 7.269 16.772 -3.536 1.00 1.00 C ATOM 293 CG TRP A 22 6.523 17.497 -4.632 1.00 1.00 C ATOM 294 CD1 TRP A 22 7.071 18.433 -5.440 1.00 1.00 C ATOM 295 CD2 TRP A 22 5.107 17.428 -5.027 1.00 1.00 C ATOM 296 NE1 TRP A 22 6.112 18.946 -6.288 1.00 1.00 N ATOM 297 CE2 TRP A 22 4.879 18.372 -6.073 1.00 1.00 C ATOM 298 CE3 TRP A 22 3.977 16.695 -4.596 1.00 1.00 C ATOM 299 CZ2 TRP A 22 3.610 18.579 -6.647 1.00 1.00 C ATOM 300 CZ3 TRP A 22 2.702 16.892 -5.155 1.00 1.00 C ATOM 301 CH2 TRP A 22 2.517 17.825 -6.188 1.00 1.00 C ATOM 0 H TRP A 22 7.076 18.619 -1.463 1.00 1.00 H new ATOM 0 HA TRP A 22 5.641 16.153 -2.322 1.00 1.00 H new ATOM 0 HB2 TRP A 22 8.240 17.249 -3.403 1.00 1.00 H new ATOM 0 HB3 TRP A 22 7.458 15.749 -3.862 1.00 1.00 H new ATOM 0 HD1 TRP A 22 8.108 18.735 -5.424 1.00 1.00 H new ATOM 0 HE1 TRP A 22 6.294 19.664 -6.990 1.00 1.00 H new ATOM 0 HE3 TRP A 22 4.097 15.961 -3.813 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 3.478 19.309 -7.432 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 1.861 16.323 -4.788 1.00 1.00 H new ATOM 0 HH2 TRP A 22 1.540 17.962 -6.627 1.00 1.00 H new ATOM 312 N GLU A 23 6.608 15.022 -0.502 1.00 1.00 N ATOM 313 CA GLU A 23 6.933 14.157 0.621 1.00 1.00 C ATOM 314 C GLU A 23 6.864 12.707 0.096 1.00 1.00 C ATOM 315 O GLU A 23 5.794 12.287 -0.352 1.00 1.00 O ATOM 316 CB GLU A 23 5.887 14.456 1.720 1.00 1.00 C ATOM 317 CG GLU A 23 5.758 13.436 2.860 1.00 1.00 C ATOM 318 CD GLU A 23 6.934 13.354 3.833 1.00 1.00 C ATOM 319 OE1 GLU A 23 8.080 13.580 3.409 1.00 1.00 O ATOM 320 OE2 GLU A 23 6.674 12.894 4.972 1.00 1.00 O ATOM 0 H GLU A 23 5.675 14.805 -0.853 1.00 1.00 H new ATOM 0 HA GLU A 23 7.925 14.316 1.043 1.00 1.00 H new ATOM 0 HB2 GLU A 23 6.125 15.425 2.159 1.00 1.00 H new ATOM 0 HB3 GLU A 23 4.912 14.553 1.242 1.00 1.00 H new ATOM 0 HG2 GLU A 23 4.859 13.672 3.429 1.00 1.00 H new ATOM 0 HG3 GLU A 23 5.608 12.450 2.421 1.00 1.00 H new ATOM 327 N PRO A 24 7.958 11.925 0.058 1.00 1.00 N ATOM 328 CA PRO A 24 7.947 10.561 -0.468 1.00 1.00 C ATOM 329 C PRO A 24 7.162 9.607 0.436 1.00 1.00 C ATOM 330 O PRO A 24 7.245 9.622 1.669 1.00 1.00 O ATOM 331 CB PRO A 24 9.420 10.157 -0.576 1.00 1.00 C ATOM 332 CG PRO A 24 10.104 10.990 0.505 1.00 1.00 C ATOM 333 CD PRO A 24 9.293 12.283 0.509 1.00 1.00 C ATOM 0 HA PRO A 24 7.445 10.510 -1.434 1.00 1.00 H new ATOM 0 HB2 PRO A 24 9.556 9.089 -0.405 1.00 1.00 H new ATOM 0 HB3 PRO A 24 9.824 10.375 -1.565 1.00 1.00 H new ATOM 0 HG2 PRO A 24 10.076 10.493 1.475 1.00 1.00 H new ATOM 0 HG3 PRO A 24 11.153 11.172 0.270 1.00 1.00 H new ATOM 0 HD2 PRO A 24 9.263 12.721 1.507 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.741 13.026 -0.151 1.00 1.00 H new ATOM 341 N ARG A 25 6.409 8.718 -0.201 1.00 1.00 N ATOM 342 CA ARG A 25 5.675 7.621 0.428 1.00 1.00 C ATOM 343 C ARG A 25 5.877 6.375 -0.414 1.00 1.00 C ATOM 344 O ARG A 25 6.557 6.421 -1.436 1.00 1.00 O ATOM 345 CB ARG A 25 4.186 7.982 0.581 1.00 1.00 C ATOM 346 CG ARG A 25 3.936 9.015 1.679 1.00 1.00 C ATOM 347 CD ARG A 25 4.204 8.470 3.084 1.00 1.00 C ATOM 348 NE ARG A 25 3.952 9.503 4.102 1.00 1.00 N ATOM 349 CZ ARG A 25 4.868 10.375 4.560 1.00 1.00 C ATOM 350 NH1 ARG A 25 6.137 10.335 4.169 1.00 1.00 N ATOM 351 NH2 ARG A 25 4.516 11.315 5.429 1.00 1.00 N ATOM 0 H ARG A 25 6.287 8.741 -1.213 1.00 1.00 H new ATOM 0 HA ARG A 25 6.052 7.435 1.434 1.00 1.00 H new ATOM 0 HB2 ARG A 25 3.811 8.368 -0.367 1.00 1.00 H new ATOM 0 HB3 ARG A 25 3.619 7.078 0.803 1.00 1.00 H new ATOM 0 HG2 ARG A 25 4.571 9.883 1.505 1.00 1.00 H new ATOM 0 HG3 ARG A 25 2.903 9.358 1.619 1.00 1.00 H new ATOM 0 HD2 ARG A 25 3.567 7.605 3.271 1.00 1.00 H new ATOM 0 HD3 ARG A 25 5.236 8.127 3.155 1.00 1.00 H new ATOM 0 HE ARG A 25 3.010 9.562 4.490 1.00 1.00 H new ATOM 0 HH11 ARG A 25 6.443 9.627 3.501 1.00 1.00 H new ATOM 0 HH12 ARG A 25 6.806 11.012 4.537 1.00 1.00 H new ATOM 0 HH21 ARG A 25 3.550 11.377 5.750 1.00 1.00 H new ATOM 0 HH22 ARG A 25 5.212 11.976 5.775 1.00 1.00 H new ATOM 365 N TRP A 26 5.303 5.260 0.014 1.00 1.00 N ATOM 366 CA TRP A 26 5.336 3.989 -0.688 1.00 1.00 C ATOM 367 C TRP A 26 3.895 3.587 -0.982 1.00 1.00 C ATOM 368 O TRP A 26 3.026 3.831 -0.147 1.00 1.00 O ATOM 369 CB TRP A 26 6.054 2.969 0.207 1.00 1.00 C ATOM 370 CG TRP A 26 7.538 3.121 0.274 1.00 1.00 C ATOM 371 CD1 TRP A 26 8.220 4.040 0.993 1.00 1.00 C ATOM 372 CD2 TRP A 26 8.538 2.343 -0.434 1.00 1.00 C ATOM 373 NE1 TRP A 26 9.573 3.893 0.763 1.00 1.00 N ATOM 374 CE2 TRP A 26 9.823 2.900 -0.167 1.00 1.00 C ATOM 375 CE3 TRP A 26 8.481 1.202 -1.258 1.00 1.00 C ATOM 376 CZ2 TRP A 26 10.993 2.374 -0.741 1.00 1.00 C ATOM 377 CZ3 TRP A 26 9.628 0.723 -1.905 1.00 1.00 C ATOM 378 CH2 TRP A 26 10.885 1.272 -1.612 1.00 1.00 C ATOM 0 H TRP A 26 4.784 5.216 0.891 1.00 1.00 H new ATOM 0 HA TRP A 26 5.877 4.046 -1.633 1.00 1.00 H new ATOM 0 HB2 TRP A 26 5.650 3.047 1.216 1.00 1.00 H new ATOM 0 HB3 TRP A 26 5.823 1.966 -0.153 1.00 1.00 H new ATOM 0 HD1 TRP A 26 7.775 4.776 1.647 1.00 1.00 H new ATOM 0 HE1 TRP A 26 10.297 4.447 1.221 1.00 1.00 H new ATOM 0 HE3 TRP A 26 7.540 0.689 -1.393 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 11.957 2.807 -0.518 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 9.544 -0.072 -2.632 1.00 1.00 H new ATOM 0 HH2 TRP A 26 11.774 0.848 -2.056 1.00 1.00 H new ATOM 389 N ALA A 27 3.616 3.027 -2.158 1.00 1.00 N ATOM 390 CA ALA A 27 2.296 2.483 -2.481 1.00 1.00 C ATOM 391 C ALA A 27 2.474 1.208 -3.281 1.00 1.00 C ATOM 392 O ALA A 27 3.425 1.077 -4.060 1.00 1.00 O ATOM 393 CB ALA A 27 1.406 3.456 -3.265 1.00 1.00 C ATOM 0 H ALA A 27 4.296 2.937 -2.913 1.00 1.00 H new ATOM 0 HA ALA A 27 1.789 2.293 -1.535 1.00 1.00 H new ATOM 0 HB1 ALA A 27 0.444 2.985 -3.469 1.00 1.00 H new ATOM 0 HB2 ALA A 27 1.250 4.361 -2.677 1.00 1.00 H new ATOM 0 HB3 ALA A 27 1.891 3.714 -4.207 1.00 1.00 H new ATOM 399 N TYR A 28 1.530 0.289 -3.104 1.00 1.00 N ATOM 400 CA TYR A 28 1.489 -0.960 -3.827 1.00 1.00 C ATOM 401 C TYR A 28 0.906 -0.747 -5.211 1.00 1.00 C ATOM 402 O TYR A 28 -0.007 0.057 -5.401 1.00 1.00 O ATOM 403 CB TYR A 28 0.643 -1.983 -3.069 1.00 1.00 C ATOM 404 CG TYR A 28 0.602 -3.322 -3.780 1.00 1.00 C ATOM 405 CD1 TYR A 28 1.698 -4.202 -3.729 1.00 1.00 C ATOM 406 CD2 TYR A 28 -0.523 -3.661 -4.548 1.00 1.00 C ATOM 407 CE1 TYR A 28 1.655 -5.428 -4.416 1.00 1.00 C ATOM 408 CE2 TYR A 28 -0.593 -4.902 -5.197 1.00 1.00 C ATOM 409 CZ TYR A 28 0.498 -5.795 -5.134 1.00 1.00 C ATOM 410 OH TYR A 28 0.432 -7.012 -5.739 1.00 1.00 O ATOM 0 H TYR A 28 0.763 0.401 -2.441 1.00 1.00 H new ATOM 0 HA TYR A 28 2.507 -1.337 -3.921 1.00 1.00 H new ATOM 0 HB2 TYR A 28 1.048 -2.117 -2.066 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -0.372 -1.602 -2.955 1.00 1.00 H new ATOM 0 HD1 TYR A 28 2.576 -3.935 -3.160 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -1.340 -2.961 -4.640 1.00 1.00 H new ATOM 0 HE1 TYR A 28 2.509 -6.089 -4.394 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -1.482 -5.175 -5.745 1.00 1.00 H new ATOM 0 HH TYR A 28 -0.433 -7.107 -6.190 1.00 1.00 H new ATOM 420 N SER A 29 1.503 -1.374 -6.211 1.00 1.00 N ATOM 421 CA SER A 29 1.020 -1.407 -7.571 1.00 1.00 C ATOM 422 C SER A 29 0.698 -2.855 -7.936 1.00 1.00 C ATOM 423 O SER A 29 1.643 -3.632 -8.090 1.00 1.00 O ATOM 424 CB SER A 29 2.103 -0.745 -8.411 1.00 1.00 C ATOM 425 OG SER A 29 1.953 0.637 -8.144 1.00 1.00 O ATOM 0 H SER A 29 2.372 -1.893 -6.087 1.00 1.00 H new ATOM 0 HA SER A 29 0.091 -0.862 -7.739 1.00 1.00 H new ATOM 0 HB2 SER A 29 3.095 -1.099 -8.132 1.00 1.00 H new ATOM 0 HB3 SER A 29 1.973 -0.962 -9.471 1.00 1.00 H new ATOM 0 HG SER A 29 2.692 1.132 -8.556 1.00 1.00 H new ATOM 431 N PRO A 30 -0.581 -3.217 -8.166 1.00 1.00 N ATOM 432 CA PRO A 30 -0.922 -4.551 -8.647 1.00 1.00 C ATOM 433 C PRO A 30 -0.439 -4.734 -10.088 1.00 1.00 C ATOM 434 O PRO A 30 -0.024 -5.824 -10.455 1.00 1.00 O ATOM 435 CB PRO A 30 -2.445 -4.680 -8.529 1.00 1.00 C ATOM 436 CG PRO A 30 -2.957 -3.244 -8.451 1.00 1.00 C ATOM 437 CD PRO A 30 -1.786 -2.449 -7.876 1.00 1.00 C ATOM 0 HA PRO A 30 -0.435 -5.330 -8.061 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -2.865 -5.203 -9.388 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -2.726 -5.248 -7.642 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -3.244 -2.872 -9.434 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -3.837 -3.171 -7.813 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -1.732 -1.458 -8.326 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -1.905 -2.305 -6.802 1.00 1.00 H new ATOM 445 N LEU A 31 -0.410 -3.653 -10.877 1.00 1.00 N ATOM 446 CA LEU A 31 0.125 -3.625 -12.235 1.00 1.00 C ATOM 447 C LEU A 31 1.635 -3.882 -12.277 1.00 1.00 C ATOM 448 O LEU A 31 2.174 -4.127 -13.350 1.00 1.00 O ATOM 449 CB LEU A 31 -0.188 -2.275 -12.899 1.00 1.00 C ATOM 450 CG LEU A 31 -1.690 -2.058 -13.177 1.00 1.00 C ATOM 451 CD1 LEU A 31 -2.333 -1.161 -12.108 1.00 1.00 C ATOM 452 CD2 LEU A 31 -1.897 -1.419 -14.553 1.00 1.00 C ATOM 0 H LEU A 31 -0.770 -2.748 -10.574 1.00 1.00 H new ATOM 0 HA LEU A 31 -0.360 -4.432 -12.784 1.00 1.00 H new ATOM 0 HB2 LEU A 31 0.174 -1.471 -12.258 1.00 1.00 H new ATOM 0 HB3 LEU A 31 0.361 -2.205 -13.838 1.00 1.00 H new ATOM 0 HG LEU A 31 -2.168 -3.037 -13.151 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -3.391 -1.028 -12.333 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -2.226 -1.628 -11.129 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -1.838 -0.190 -12.102 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -2.963 -1.274 -14.730 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -1.389 -0.455 -14.587 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -1.487 -2.072 -15.323 1.00 1.00 H new ATOM 464 N LEU A 32 2.323 -3.794 -11.135 1.00 1.00 N ATOM 465 CA LEU A 32 3.737 -4.129 -10.975 1.00 1.00 C ATOM 466 C LEU A 32 3.905 -5.329 -10.038 1.00 1.00 C ATOM 467 O LEU A 32 5.020 -5.790 -9.830 1.00 1.00 O ATOM 468 CB LEU A 32 4.449 -2.903 -10.391 1.00 1.00 C ATOM 469 CG LEU A 32 4.748 -1.816 -11.441 1.00 1.00 C ATOM 470 CD1 LEU A 32 5.107 -0.497 -10.745 1.00 1.00 C ATOM 471 CD2 LEU A 32 5.900 -2.217 -12.370 1.00 1.00 C ATOM 0 H LEU A 32 1.893 -3.476 -10.266 1.00 1.00 H new ATOM 0 HA LEU A 32 4.167 -4.397 -11.940 1.00 1.00 H new ATOM 0 HB2 LEU A 32 3.832 -2.475 -9.601 1.00 1.00 H new ATOM 0 HB3 LEU A 32 5.384 -3.220 -9.929 1.00 1.00 H new ATOM 0 HG LEU A 32 3.848 -1.694 -12.043 1.00 1.00 H new ATOM 0 HD11 LEU A 32 5.317 0.265 -11.496 1.00 1.00 H new ATOM 0 HD12 LEU A 32 4.272 -0.174 -10.124 1.00 1.00 H new ATOM 0 HD13 LEU A 32 5.988 -0.643 -10.120 1.00 1.00 H new ATOM 0 HD21 LEU A 32 6.077 -1.422 -13.094 1.00 1.00 H new ATOM 0 HD22 LEU A 32 6.803 -2.379 -11.781 1.00 1.00 H new ATOM 0 HD23 LEU A 32 5.640 -3.136 -12.896 1.00 1.00 H new ATOM 483 N GLN A 33 2.798 -5.811 -9.466 1.00 1.00 N ATOM 484 CA GLN A 33 2.679 -6.841 -8.455 1.00 1.00 C ATOM 485 C GLN A 33 3.622 -6.566 -7.267 1.00 1.00 C ATOM 486 O GLN A 33 4.073 -7.496 -6.599 1.00 1.00 O ATOM 487 CB GLN A 33 2.827 -8.223 -9.117 1.00 1.00 C ATOM 488 CG GLN A 33 2.205 -9.325 -8.245 1.00 1.00 C ATOM 489 CD GLN A 33 3.155 -10.488 -7.964 1.00 1.00 C ATOM 490 OE1 GLN A 33 2.911 -11.616 -8.370 1.00 1.00 O ATOM 491 NE2 GLN A 33 4.243 -10.246 -7.252 1.00 1.00 N ATOM 0 H GLN A 33 1.882 -5.449 -9.731 1.00 1.00 H new ATOM 0 HA GLN A 33 1.686 -6.831 -8.006 1.00 1.00 H new ATOM 0 HB2 GLN A 33 2.346 -8.214 -10.095 1.00 1.00 H new ATOM 0 HB3 GLN A 33 3.882 -8.439 -9.283 1.00 1.00 H new ATOM 0 HG2 GLN A 33 1.885 -8.891 -7.298 1.00 1.00 H new ATOM 0 HG3 GLN A 33 1.311 -9.707 -8.739 1.00 1.00 H new ATOM 0 HE21 GLN A 33 4.435 -9.301 -6.919 1.00 1.00 H new ATOM 0 HE22 GLN A 33 4.890 -11.004 -7.036 1.00 1.00 H new ATOM 500 N GLN A 34 3.936 -5.293 -6.994 1.00 1.00 N ATOM 501 CA GLN A 34 4.916 -4.912 -5.978 1.00 1.00 C ATOM 502 C GLN A 34 4.692 -3.454 -5.594 1.00 1.00 C ATOM 503 O GLN A 34 3.969 -2.718 -6.276 1.00 1.00 O ATOM 504 CB GLN A 34 6.349 -5.113 -6.526 1.00 1.00 C ATOM 505 CG GLN A 34 7.421 -5.217 -5.425 1.00 1.00 C ATOM 506 CD GLN A 34 8.823 -5.541 -5.945 1.00 1.00 C ATOM 507 OE1 GLN A 34 9.099 -5.534 -7.139 1.00 1.00 O ATOM 508 NE2 GLN A 34 9.751 -5.816 -5.046 1.00 1.00 N ATOM 0 H GLN A 34 3.514 -4.499 -7.475 1.00 1.00 H new ATOM 0 HA GLN A 34 4.795 -5.539 -5.095 1.00 1.00 H new ATOM 0 HB2 GLN A 34 6.374 -6.019 -7.132 1.00 1.00 H new ATOM 0 HB3 GLN A 34 6.597 -4.281 -7.185 1.00 1.00 H new ATOM 0 HG2 GLN A 34 7.457 -4.275 -4.878 1.00 1.00 H new ATOM 0 HG3 GLN A 34 7.122 -5.987 -4.714 1.00 1.00 H new ATOM 0 HE21 GLN A 34 9.515 -5.820 -4.054 1.00 1.00 H new ATOM 0 HE22 GLN A 34 10.704 -6.024 -5.344 1.00 1.00 H new ATOM 517 N CYS A 35 5.308 -3.017 -4.499 1.00 1.00 N ATOM 518 CA CYS A 35 5.284 -1.628 -4.098 1.00 1.00 C ATOM 519 C CYS A 35 6.406 -0.848 -4.742 1.00 1.00 C ATOM 520 O CYS A 35 7.390 -1.390 -5.238 1.00 1.00 O ATOM 521 CB CYS A 35 5.407 -1.481 -2.584 1.00 1.00 C ATOM 522 SG CYS A 35 3.921 -1.941 -1.685 1.00 1.00 S ATOM 0 H CYS A 35 5.836 -3.622 -3.870 1.00 1.00 H new ATOM 0 HA CYS A 35 4.324 -1.230 -4.428 1.00 1.00 H new ATOM 0 HB2 CYS A 35 6.236 -2.097 -2.235 1.00 1.00 H new ATOM 0 HB3 CYS A 35 5.657 -0.447 -2.348 1.00 1.00 H new ATOM 527 N HIS A 36 6.233 0.468 -4.725 1.00 1.00 N ATOM 528 CA HIS A 36 7.268 1.390 -5.166 1.00 1.00 C ATOM 529 C HIS A 36 7.111 2.732 -4.449 1.00 1.00 C ATOM 530 O HIS A 36 5.993 3.072 -4.045 1.00 1.00 O ATOM 531 CB HIS A 36 7.231 1.548 -6.699 1.00 1.00 C ATOM 532 CG HIS A 36 5.964 2.169 -7.238 1.00 1.00 C ATOM 533 ND1 HIS A 36 5.662 3.522 -7.223 1.00 1.00 N ATOM 534 CD2 HIS A 36 4.899 1.503 -7.781 1.00 1.00 C ATOM 535 CE1 HIS A 36 4.426 3.675 -7.729 1.00 1.00 C ATOM 536 NE2 HIS A 36 3.961 2.465 -8.094 1.00 1.00 N ATOM 0 H HIS A 36 5.377 0.922 -4.407 1.00 1.00 H new ATOM 0 HA HIS A 36 8.247 0.986 -4.906 1.00 1.00 H new ATOM 0 HB2 HIS A 36 8.079 2.159 -7.008 1.00 1.00 H new ATOM 0 HB3 HIS A 36 7.361 0.567 -7.155 1.00 1.00 H new ATOM 0 HD1 HIS A 36 6.270 4.269 -6.887 1.00 1.00 H new ATOM 0 HD2 HIS A 36 4.811 0.438 -7.934 1.00 1.00 H new ATOM 0 HE1 HIS A 36 3.895 4.611 -7.826 1.00 1.00 H new ATOM 545 N PRO A 37 8.197 3.512 -4.292 1.00 1.00 N ATOM 546 CA PRO A 37 8.109 4.861 -3.750 1.00 1.00 C ATOM 547 C PRO A 37 7.236 5.733 -4.664 1.00 1.00 C ATOM 548 O PRO A 37 7.092 5.418 -5.851 1.00 1.00 O ATOM 549 CB PRO A 37 9.540 5.409 -3.724 1.00 1.00 C ATOM 550 CG PRO A 37 10.436 4.176 -3.819 1.00 1.00 C ATOM 551 CD PRO A 37 9.579 3.114 -4.501 1.00 1.00 C ATOM 0 HA PRO A 37 7.663 4.862 -2.755 1.00 1.00 H new ATOM 0 HB2 PRO A 37 9.717 6.091 -4.556 1.00 1.00 H new ATOM 0 HB3 PRO A 37 9.732 5.967 -2.808 1.00 1.00 H new ATOM 0 HG2 PRO A 37 11.336 4.386 -4.396 1.00 1.00 H new ATOM 0 HG3 PRO A 37 10.760 3.847 -2.832 1.00 1.00 H new ATOM 0 HD2 PRO A 37 9.810 3.052 -5.565 1.00 1.00 H new ATOM 0 HD3 PRO A 37 9.769 2.129 -4.076 1.00 1.00 H new ATOM 559 N PHE A 38 6.686 6.844 -4.173 1.00 1.00 N ATOM 560 CA PHE A 38 5.951 7.788 -4.998 1.00 1.00 C ATOM 561 C PHE A 38 5.931 9.141 -4.298 1.00 1.00 C ATOM 562 O PHE A 38 6.232 9.239 -3.106 1.00 1.00 O ATOM 563 CB PHE A 38 4.531 7.275 -5.309 1.00 1.00 C ATOM 564 CG PHE A 38 3.509 7.404 -4.195 1.00 1.00 C ATOM 565 CD1 PHE A 38 3.503 6.508 -3.109 1.00 1.00 C ATOM 566 CD2 PHE A 38 2.533 8.414 -4.265 1.00 1.00 C ATOM 567 CE1 PHE A 38 2.517 6.621 -2.112 1.00 1.00 C ATOM 568 CE2 PHE A 38 1.556 8.525 -3.265 1.00 1.00 C ATOM 569 CZ PHE A 38 1.541 7.626 -2.190 1.00 1.00 C ATOM 0 H PHE A 38 6.741 7.110 -3.190 1.00 1.00 H new ATOM 0 HA PHE A 38 6.451 7.898 -5.960 1.00 1.00 H new ATOM 0 HB2 PHE A 38 4.157 7.812 -6.180 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.601 6.224 -5.589 1.00 1.00 H new ATOM 0 HD1 PHE A 38 4.254 5.735 -3.041 1.00 1.00 H new ATOM 0 HD2 PHE A 38 2.536 9.108 -5.093 1.00 1.00 H new ATOM 0 HE1 PHE A 38 2.511 5.930 -1.282 1.00 1.00 H new ATOM 0 HE2 PHE A 38 0.812 9.306 -3.324 1.00 1.00 H new ATOM 0 HZ PHE A 38 0.782 7.706 -1.426 1.00 1.00 H new ATOM 579 N VAL A 39 5.590 10.179 -5.053 1.00 1.00 N ATOM 580 CA VAL A 39 5.499 11.544 -4.574 1.00 1.00 C ATOM 581 C VAL A 39 4.102 11.735 -3.984 1.00 1.00 C ATOM 582 O VAL A 39 3.104 11.576 -4.687 1.00 1.00 O ATOM 583 CB VAL A 39 5.802 12.498 -5.749 1.00 1.00 C ATOM 584 CG1 VAL A 39 5.508 13.954 -5.389 1.00 1.00 C ATOM 585 CG2 VAL A 39 7.274 12.373 -6.179 1.00 1.00 C ATOM 0 H VAL A 39 5.364 10.086 -6.043 1.00 1.00 H new ATOM 0 HA VAL A 39 6.225 11.764 -3.792 1.00 1.00 H new ATOM 0 HB VAL A 39 5.150 12.207 -6.573 1.00 1.00 H new ATOM 0 HG11 VAL A 39 5.734 14.593 -6.243 1.00 1.00 H new ATOM 0 HG12 VAL A 39 4.455 14.059 -5.127 1.00 1.00 H new ATOM 0 HG13 VAL A 39 6.124 14.251 -4.540 1.00 1.00 H new ATOM 0 HG21 VAL A 39 7.470 13.053 -7.008 1.00 1.00 H new ATOM 0 HG22 VAL A 39 7.921 12.629 -5.340 1.00 1.00 H new ATOM 0 HG23 VAL A 39 7.475 11.349 -6.494 1.00 1.00 H new ATOM 595 N TYR A 40 4.041 12.067 -2.703 1.00 1.00 N ATOM 596 CA TYR A 40 2.867 12.412 -1.918 1.00 1.00 C ATOM 597 C TYR A 40 3.049 13.846 -1.397 1.00 1.00 C ATOM 598 O TYR A 40 4.100 14.441 -1.636 1.00 1.00 O ATOM 599 CB TYR A 40 2.716 11.305 -0.866 1.00 1.00 C ATOM 600 CG TYR A 40 1.923 11.619 0.379 1.00 1.00 C ATOM 601 CD1 TYR A 40 0.524 11.531 0.408 1.00 1.00 C ATOM 602 CD2 TYR A 40 2.630 11.945 1.548 1.00 1.00 C ATOM 603 CE1 TYR A 40 -0.160 11.727 1.618 1.00 1.00 C ATOM 604 CE2 TYR A 40 1.961 12.082 2.770 1.00 1.00 C ATOM 605 CZ TYR A 40 0.554 11.974 2.809 1.00 1.00 C ATOM 606 OH TYR A 40 -0.096 12.121 3.987 1.00 1.00 O ATOM 0 H TYR A 40 4.889 12.105 -2.137 1.00 1.00 H new ATOM 0 HA TYR A 40 1.927 12.441 -2.469 1.00 1.00 H new ATOM 0 HB2 TYR A 40 2.253 10.445 -1.350 1.00 1.00 H new ATOM 0 HB3 TYR A 40 3.715 10.998 -0.558 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -0.025 11.313 -0.496 1.00 1.00 H new ATOM 0 HD2 TYR A 40 3.699 12.091 1.504 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -1.239 11.688 1.637 1.00 1.00 H new ATOM 0 HE2 TYR A 40 2.517 12.269 3.677 1.00 1.00 H new ATOM 0 HH TYR A 40 -0.914 12.642 3.847 1.00 1.00 H new ATOM 616 N GLY A 41 2.048 14.426 -0.729 1.00 1.00 N ATOM 617 CA GLY A 41 2.074 15.825 -0.318 1.00 1.00 C ATOM 618 C GLY A 41 1.757 16.118 1.146 1.00 1.00 C ATOM 619 O GLY A 41 1.558 17.282 1.482 1.00 1.00 O ATOM 0 H GLY A 41 1.196 13.934 -0.459 1.00 1.00 H new ATOM 0 HA2 GLY A 41 3.064 16.225 -0.538 1.00 1.00 H new ATOM 0 HA3 GLY A 41 1.363 16.374 -0.936 1.00 1.00 H new ATOM 623 N GLY A 42 1.682 15.116 2.023 1.00 1.00 N ATOM 624 CA GLY A 42 1.477 15.300 3.466 1.00 1.00 C ATOM 625 C GLY A 42 0.003 15.383 3.860 1.00 1.00 C ATOM 626 O GLY A 42 -0.365 14.935 4.943 1.00 1.00 O ATOM 0 H GLY A 42 1.763 14.137 1.749 1.00 1.00 H new ATOM 0 HA2 GLY A 42 1.943 14.472 4.001 1.00 1.00 H new ATOM 0 HA3 GLY A 42 1.983 16.211 3.785 1.00 1.00 H new ATOM 630 N CYS A 43 -0.825 15.952 2.991 1.00 1.00 N ATOM 631 CA CYS A 43 -2.278 16.017 3.093 1.00 1.00 C ATOM 632 C CYS A 43 -2.890 14.627 2.850 1.00 1.00 C ATOM 633 O CYS A 43 -2.185 13.614 2.838 1.00 1.00 O ATOM 634 CB CYS A 43 -2.815 17.100 2.149 1.00 1.00 C ATOM 635 SG CYS A 43 -1.997 17.212 0.549 1.00 1.00 S ATOM 0 H CYS A 43 -0.479 16.407 2.146 1.00 1.00 H new ATOM 0 HA CYS A 43 -2.575 16.306 4.101 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -3.877 16.918 1.982 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -2.732 18.066 2.648 1.00 1.00 H new ATOM 640 N GLU A 44 -4.217 14.581 2.772 1.00 1.00 N ATOM 641 CA GLU A 44 -5.095 13.426 2.623 1.00 1.00 C ATOM 642 C GLU A 44 -4.487 12.305 1.770 1.00 1.00 C ATOM 643 O GLU A 44 -3.983 12.525 0.665 1.00 1.00 O ATOM 644 CB GLU A 44 -6.417 13.863 1.971 1.00 1.00 C ATOM 645 CG GLU A 44 -7.187 14.925 2.768 1.00 1.00 C ATOM 646 CD GLU A 44 -6.650 16.333 2.491 1.00 1.00 C ATOM 647 OE1 GLU A 44 -6.943 16.876 1.407 1.00 1.00 O ATOM 648 OE2 GLU A 44 -5.835 16.805 3.316 1.00 1.00 O ATOM 0 H GLU A 44 -4.760 15.443 2.816 1.00 1.00 H new ATOM 0 HA GLU A 44 -5.253 13.031 3.627 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -6.207 14.253 0.975 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -7.054 12.988 1.843 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -8.245 14.880 2.509 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -7.111 14.708 3.834 1.00 1.00 H new ATOM 655 N GLY A 45 -4.598 11.071 2.257 1.00 1.00 N ATOM 656 CA GLY A 45 -4.204 9.870 1.551 1.00 1.00 C ATOM 657 C GLY A 45 -5.049 8.715 2.069 1.00 1.00 C ATOM 658 O GLY A 45 -5.520 8.754 3.207 1.00 1.00 O ATOM 0 H GLY A 45 -4.978 10.881 3.184 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -4.348 9.995 0.478 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -3.145 9.667 1.709 1.00 1.00 H new ATOM 662 N ASN A 46 -5.231 7.686 1.243 1.00 1.00 N ATOM 663 CA ASN A 46 -6.018 6.513 1.613 1.00 1.00 C ATOM 664 C ASN A 46 -5.072 5.445 2.174 1.00 1.00 C ATOM 665 O ASN A 46 -3.875 5.673 2.333 1.00 1.00 O ATOM 666 CB ASN A 46 -6.776 5.923 0.409 1.00 1.00 C ATOM 667 CG ASN A 46 -7.757 6.827 -0.327 1.00 1.00 C ATOM 668 OD1 ASN A 46 -7.917 7.996 -0.021 1.00 1.00 O ATOM 669 ND2 ASN A 46 -8.436 6.291 -1.333 1.00 1.00 N ATOM 0 H ASN A 46 -4.839 7.643 0.303 1.00 1.00 H new ATOM 0 HA ASN A 46 -6.755 6.820 2.356 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -6.038 5.573 -0.312 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -7.324 5.047 0.755 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -9.100 6.858 -1.860 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -8.294 5.312 -1.580 1.00 1.00 H new ATOM 676 N GLY A 47 -5.603 4.240 2.399 1.00 1.00 N ATOM 677 CA GLY A 47 -4.860 3.083 2.885 1.00 1.00 C ATOM 678 C GLY A 47 -3.626 2.780 2.037 1.00 1.00 C ATOM 679 O GLY A 47 -2.584 2.434 2.599 1.00 1.00 O ATOM 0 H GLY A 47 -6.591 4.041 2.242 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -4.554 3.259 3.916 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -5.515 2.212 2.892 1.00 1.00 H new ATOM 683 N ASN A 48 -3.693 2.943 0.704 1.00 1.00 N ATOM 684 CA ASN A 48 -2.512 2.769 -0.146 1.00 1.00 C ATOM 685 C ASN A 48 -1.603 3.996 -0.094 1.00 1.00 C ATOM 686 O ASN A 48 -1.433 4.744 -1.062 1.00 1.00 O ATOM 687 CB ASN A 48 -2.827 2.349 -1.590 1.00 1.00 C ATOM 688 CG ASN A 48 -1.594 1.711 -2.231 1.00 1.00 C ATOM 689 OD1 ASN A 48 -0.573 1.476 -1.589 1.00 1.00 O ATOM 690 ND2 ASN A 48 -1.659 1.377 -3.500 1.00 1.00 N ATOM 0 H ASN A 48 -4.544 3.192 0.201 1.00 1.00 H new ATOM 0 HA ASN A 48 -1.970 1.924 0.279 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -3.658 1.643 -1.599 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -3.140 3.217 -2.170 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -0.863 0.924 -3.950 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -2.505 1.571 -4.036 1.00 1.00 H new ATOM 697 N ASN A 49 -1.054 4.212 1.089 1.00 1.00 N ATOM 698 CA ASN A 49 -0.064 5.195 1.447 1.00 1.00 C ATOM 699 C ASN A 49 0.668 4.517 2.591 1.00 1.00 C ATOM 700 O ASN A 49 0.070 4.253 3.639 1.00 1.00 O ATOM 701 CB ASN A 49 -0.743 6.493 1.904 1.00 1.00 C ATOM 702 CG ASN A 49 0.270 7.600 2.149 1.00 1.00 C ATOM 703 OD1 ASN A 49 1.037 7.577 3.110 1.00 1.00 O ATOM 704 ND2 ASN A 49 0.292 8.591 1.273 1.00 1.00 N ATOM 0 H ASN A 49 -1.320 3.646 1.895 1.00 1.00 H new ATOM 0 HA ASN A 49 0.596 5.484 0.629 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -1.459 6.815 1.148 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -1.307 6.307 2.818 1.00 1.00 H new ATOM 0 HD21 ASN A 49 0.955 9.358 1.387 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -0.354 8.588 0.484 1.00 1.00 H new ATOM 711 N PHE A 50 1.933 4.184 2.372 1.00 1.00 N ATOM 712 CA PHE A 50 2.775 3.497 3.328 1.00 1.00 C ATOM 713 C PHE A 50 3.907 4.416 3.688 1.00 1.00 C ATOM 714 O PHE A 50 4.386 5.212 2.870 1.00 1.00 O ATOM 715 CB PHE A 50 3.323 2.173 2.778 1.00 1.00 C ATOM 716 CG PHE A 50 2.251 1.122 2.658 1.00 1.00 C ATOM 717 CD1 PHE A 50 1.421 1.081 1.525 1.00 1.00 C ATOM 718 CD2 PHE A 50 2.056 0.206 3.704 1.00 1.00 C ATOM 719 CE1 PHE A 50 0.409 0.117 1.438 1.00 1.00 C ATOM 720 CE2 PHE A 50 1.035 -0.754 3.621 1.00 1.00 C ATOM 721 CZ PHE A 50 0.200 -0.789 2.491 1.00 1.00 C ATOM 0 H PHE A 50 2.411 4.393 1.496 1.00 1.00 H new ATOM 0 HA PHE A 50 2.179 3.245 4.205 1.00 1.00 H new ATOM 0 HB2 PHE A 50 3.772 2.345 1.800 1.00 1.00 H new ATOM 0 HB3 PHE A 50 4.115 1.809 3.433 1.00 1.00 H new ATOM 0 HD1 PHE A 50 1.563 1.791 0.724 1.00 1.00 H new ATOM 0 HD2 PHE A 50 2.693 0.240 4.575 1.00 1.00 H new ATOM 0 HE1 PHE A 50 -0.214 0.070 0.557 1.00 1.00 H new ATOM 0 HE2 PHE A 50 0.892 -1.463 4.423 1.00 1.00 H new ATOM 0 HZ PHE A 50 -0.601 -1.511 2.432 1.00 1.00 H new ATOM 731 N HIS A 51 4.382 4.254 4.913 1.00 1.00 N ATOM 732 CA HIS A 51 5.445 5.105 5.422 1.00 1.00 C ATOM 733 C HIS A 51 6.804 4.475 5.196 1.00 1.00 C ATOM 734 O HIS A 51 7.815 5.157 5.323 1.00 1.00 O ATOM 735 CB HIS A 51 5.198 5.390 6.892 1.00 1.00 C ATOM 736 CG HIS A 51 3.810 5.961 7.090 1.00 1.00 C ATOM 737 ND1 HIS A 51 3.195 6.913 6.283 1.00 1.00 N ATOM 738 CD2 HIS A 51 2.823 5.206 7.650 1.00 1.00 C ATOM 739 CE1 HIS A 51 1.867 6.676 6.303 1.00 1.00 C ATOM 740 NE2 HIS A 51 1.625 5.652 7.143 1.00 1.00 N ATOM 0 H HIS A 51 4.051 3.546 5.569 1.00 1.00 H new ATOM 0 HA HIS A 51 5.441 6.049 4.877 1.00 1.00 H new ATOM 0 HB2 HIS A 51 5.307 4.473 7.471 1.00 1.00 H new ATOM 0 HB3 HIS A 51 5.944 6.092 7.264 1.00 1.00 H new ATOM 0 HD2 HIS A 51 2.957 4.405 8.361 1.00 1.00 H new ATOM 0 HE1 HIS A 51 1.122 7.218 5.739 1.00 1.00 H new ATOM 0 HE2 HIS A 51 0.706 5.270 7.366 1.00 1.00 H new ATOM 749 N SER A 52 6.832 3.204 4.816 1.00 1.00 N ATOM 750 CA SER A 52 8.066 2.543 4.442 1.00 1.00 C ATOM 751 C SER A 52 7.833 1.461 3.407 1.00 1.00 C ATOM 752 O SER A 52 6.705 1.047 3.125 1.00 1.00 O ATOM 753 CB SER A 52 8.800 1.996 5.673 1.00 1.00 C ATOM 754 OG SER A 52 8.148 0.897 6.281 1.00 1.00 O ATOM 0 H SER A 52 6.005 2.610 4.760 1.00 1.00 H new ATOM 0 HA SER A 52 8.709 3.293 3.981 1.00 1.00 H new ATOM 0 HB2 SER A 52 9.806 1.695 5.381 1.00 1.00 H new ATOM 0 HB3 SER A 52 8.907 2.795 6.406 1.00 1.00 H new ATOM 0 HG SER A 52 7.235 0.825 5.933 1.00 1.00 H new ATOM 760 N ARG A 53 8.965 1.009 2.888 1.00 1.00 N ATOM 761 CA ARG A 53 9.127 -0.095 1.975 1.00 1.00 C ATOM 762 C ARG A 53 8.598 -1.386 2.564 1.00 1.00 C ATOM 763 O ARG A 53 7.655 -1.955 2.019 1.00 1.00 O ATOM 764 CB ARG A 53 10.625 -0.190 1.644 1.00 1.00 C ATOM 765 CG ARG A 53 11.107 -1.473 0.966 1.00 1.00 C ATOM 766 CD ARG A 53 10.193 -2.135 -0.079 1.00 1.00 C ATOM 767 NE ARG A 53 10.499 -3.558 -0.376 1.00 1.00 N ATOM 768 CZ ARG A 53 10.585 -4.637 0.438 1.00 1.00 C ATOM 769 NH1 ARG A 53 10.897 -4.571 1.727 1.00 1.00 N ATOM 770 NH2 ARG A 53 10.348 -5.843 -0.053 1.00 1.00 N ATOM 0 H ARG A 53 9.859 1.444 3.117 1.00 1.00 H new ATOM 0 HA ARG A 53 8.549 0.072 1.066 1.00 1.00 H new ATOM 0 HB2 ARG A 53 10.883 0.651 1.000 1.00 1.00 H new ATOM 0 HB3 ARG A 53 11.185 -0.066 2.571 1.00 1.00 H new ATOM 0 HG2 ARG A 53 12.060 -1.256 0.484 1.00 1.00 H new ATOM 0 HG3 ARG A 53 11.305 -2.207 1.747 1.00 1.00 H new ATOM 0 HD2 ARG A 53 9.162 -2.066 0.268 1.00 1.00 H new ATOM 0 HD3 ARG A 53 10.256 -1.565 -1.006 1.00 1.00 H new ATOM 0 HE ARG A 53 10.674 -3.756 -1.361 1.00 1.00 H new ATOM 0 HH11 ARG A 53 11.089 -3.667 2.160 1.00 1.00 H new ATOM 0 HH12 ARG A 53 10.945 -5.424 2.285 1.00 1.00 H new ATOM 0 HH21 ARG A 53 10.103 -5.954 -1.037 1.00 1.00 H new ATOM 0 HH22 ARG A 53 10.410 -6.661 0.552 1.00 1.00 H new ATOM 784 N GLU A 54 9.171 -1.778 3.695 1.00 1.00 N ATOM 785 CA GLU A 54 8.892 -3.060 4.298 1.00 1.00 C ATOM 786 C GLU A 54 7.396 -3.218 4.539 1.00 1.00 C ATOM 787 O GLU A 54 6.801 -4.145 4.019 1.00 1.00 O ATOM 788 CB GLU A 54 9.733 -3.205 5.558 1.00 1.00 C ATOM 789 CG GLU A 54 9.858 -4.707 5.833 1.00 1.00 C ATOM 790 CD GLU A 54 10.744 -5.317 4.722 1.00 1.00 C ATOM 791 OE1 GLU A 54 11.832 -4.749 4.473 1.00 1.00 O ATOM 792 OE2 GLU A 54 10.261 -6.142 3.916 1.00 1.00 O ATOM 0 H GLU A 54 9.841 -1.211 4.214 1.00 1.00 H new ATOM 0 HA GLU A 54 9.171 -3.873 3.627 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.716 -2.753 5.422 1.00 1.00 H new ATOM 0 HB3 GLU A 54 9.262 -2.695 6.399 1.00 1.00 H new ATOM 0 HG2 GLU A 54 10.301 -4.881 6.814 1.00 1.00 H new ATOM 0 HG3 GLU A 54 8.875 -5.178 5.840 1.00 1.00 H new ATOM 799 N SER A 55 6.763 -2.251 5.205 1.00 1.00 N ATOM 800 CA SER A 55 5.324 -2.269 5.471 1.00 1.00 C ATOM 801 C SER A 55 4.454 -2.444 4.216 1.00 1.00 C ATOM 802 O SER A 55 3.355 -2.999 4.270 1.00 1.00 O ATOM 803 CB SER A 55 4.951 -0.980 6.227 1.00 1.00 C ATOM 804 OG SER A 55 5.535 0.185 5.638 1.00 1.00 O ATOM 0 H SER A 55 7.237 -1.428 5.577 1.00 1.00 H new ATOM 0 HA SER A 55 5.114 -3.149 6.078 1.00 1.00 H new ATOM 0 HB2 SER A 55 3.867 -0.872 6.242 1.00 1.00 H new ATOM 0 HB3 SER A 55 5.278 -1.062 7.264 1.00 1.00 H new ATOM 0 HG SER A 55 5.728 0.012 4.693 1.00 1.00 H new ATOM 810 N CYS A 56 4.909 -1.890 3.095 1.00 1.00 N ATOM 811 CA CYS A 56 4.157 -1.902 1.861 1.00 1.00 C ATOM 812 C CYS A 56 4.196 -3.288 1.246 1.00 1.00 C ATOM 813 O CYS A 56 3.147 -3.860 0.943 1.00 1.00 O ATOM 814 CB CYS A 56 4.765 -0.846 0.932 1.00 1.00 C ATOM 815 SG CYS A 56 3.702 -0.362 -0.436 1.00 1.00 S ATOM 0 H CYS A 56 5.812 -1.421 3.025 1.00 1.00 H new ATOM 0 HA CYS A 56 3.108 -1.661 2.037 1.00 1.00 H new ATOM 0 HB2 CYS A 56 5.008 0.040 1.519 1.00 1.00 H new ATOM 0 HB3 CYS A 56 5.703 -1.230 0.530 1.00 1.00 H new ATOM 820 N GLU A 57 5.406 -3.816 1.066 1.00 1.00 N ATOM 821 CA GLU A 57 5.538 -5.184 0.602 1.00 1.00 C ATOM 822 C GLU A 57 4.921 -6.171 1.590 1.00 1.00 C ATOM 823 O GLU A 57 4.322 -7.147 1.152 1.00 1.00 O ATOM 824 CB GLU A 57 6.913 -5.464 -0.017 1.00 1.00 C ATOM 825 CG GLU A 57 6.842 -4.932 -1.471 1.00 1.00 C ATOM 826 CD GLU A 57 8.179 -4.552 -2.093 1.00 1.00 C ATOM 827 OE1 GLU A 57 9.011 -5.446 -2.366 1.00 1.00 O ATOM 828 OE2 GLU A 57 8.407 -3.342 -2.296 1.00 1.00 O ATOM 0 H GLU A 57 6.285 -3.327 1.231 1.00 1.00 H new ATOM 0 HA GLU A 57 4.914 -5.361 -0.274 1.00 1.00 H new ATOM 0 HB2 GLU A 57 7.703 -4.964 0.544 1.00 1.00 H new ATOM 0 HB3 GLU A 57 7.138 -6.530 -0.002 1.00 1.00 H new ATOM 0 HG2 GLU A 57 6.373 -5.692 -2.096 1.00 1.00 H new ATOM 0 HG3 GLU A 57 6.191 -4.058 -1.489 1.00 1.00 H new ATOM 835 N ASP A 58 4.978 -5.891 2.896 1.00 1.00 N ATOM 836 CA ASP A 58 4.304 -6.680 3.921 1.00 1.00 C ATOM 837 C ASP A 58 2.789 -6.645 3.656 1.00 1.00 C ATOM 838 O ASP A 58 2.132 -7.675 3.808 1.00 1.00 O ATOM 839 CB ASP A 58 4.709 -6.154 5.304 1.00 1.00 C ATOM 840 CG ASP A 58 3.838 -6.659 6.449 1.00 1.00 C ATOM 841 OD1 ASP A 58 3.550 -7.874 6.532 1.00 1.00 O ATOM 842 OD2 ASP A 58 3.380 -5.803 7.238 1.00 1.00 O ATOM 0 H ASP A 58 5.501 -5.100 3.271 1.00 1.00 H new ATOM 0 HA ASP A 58 4.603 -7.728 3.890 1.00 1.00 H new ATOM 0 HB2 ASP A 58 5.744 -6.437 5.498 1.00 1.00 H new ATOM 0 HB3 ASP A 58 4.674 -5.065 5.290 1.00 1.00 H new ATOM 847 N ALA A 59 2.203 -5.512 3.209 1.00 1.00 N ATOM 848 CA ALA A 59 0.789 -5.534 2.819 1.00 1.00 C ATOM 849 C ALA A 59 0.593 -6.473 1.613 1.00 1.00 C ATOM 850 O ALA A 59 -0.369 -7.252 1.612 1.00 1.00 O ATOM 851 CB ALA A 59 0.248 -4.132 2.555 1.00 1.00 C ATOM 0 H ALA A 59 2.669 -4.610 3.114 1.00 1.00 H new ATOM 0 HA ALA A 59 0.206 -5.926 3.653 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -0.802 -4.195 2.269 1.00 1.00 H new ATOM 0 HB2 ALA A 59 0.343 -3.529 3.458 1.00 1.00 H new ATOM 0 HB3 ALA A 59 0.816 -3.669 1.749 1.00 1.00 H new ATOM 857 N CYS A 60 1.412 -6.342 0.559 1.00 1.00 N ATOM 858 CA CYS A 60 1.455 -7.236 -0.589 1.00 1.00 C ATOM 859 C CYS A 60 2.787 -7.051 -1.340 1.00 1.00 C ATOM 860 O CYS A 60 3.191 -5.908 -1.547 1.00 1.00 O ATOM 861 CB CYS A 60 0.394 -6.964 -1.656 1.00 1.00 C ATOM 862 SG CYS A 60 -1.305 -7.551 -1.474 1.00 1.00 S ATOM 0 H CYS A 60 2.085 -5.579 0.488 1.00 1.00 H new ATOM 0 HA CYS A 60 1.302 -8.226 -0.159 1.00 1.00 H new ATOM 0 HB2 CYS A 60 0.343 -5.883 -1.783 1.00 1.00 H new ATOM 0 HB3 CYS A 60 0.773 -7.377 -2.591 1.00 1.00 H new ATOM 867 N PRO A 61 3.338 -8.106 -1.964 1.00 1.00 N ATOM 868 CA PRO A 61 2.696 -9.404 -2.059 1.00 1.00 C ATOM 869 C PRO A 61 3.262 -10.349 -0.967 1.00 1.00 C ATOM 870 O PRO A 61 4.251 -11.043 -1.196 1.00 1.00 O ATOM 871 CB PRO A 61 3.064 -9.871 -3.474 1.00 1.00 C ATOM 872 CG PRO A 61 4.481 -9.317 -3.675 1.00 1.00 C ATOM 873 CD PRO A 61 4.468 -8.012 -2.878 1.00 1.00 C ATOM 0 HA PRO A 61 1.618 -9.384 -1.902 1.00 1.00 H new ATOM 0 HB2 PRO A 61 3.042 -10.958 -3.557 1.00 1.00 H new ATOM 0 HB3 PRO A 61 2.371 -9.481 -4.219 1.00 1.00 H new ATOM 0 HG2 PRO A 61 5.239 -10.007 -3.304 1.00 1.00 H new ATOM 0 HG3 PRO A 61 4.698 -9.142 -4.729 1.00 1.00 H new ATOM 0 HD2 PRO A 61 5.402 -7.881 -2.331 1.00 1.00 H new ATOM 0 HD3 PRO A 61 4.363 -7.152 -3.540 1.00 1.00 H new