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 161:sc= 2.37 USER MOD Set 1.2: A 55 SER OG : rot -74:sc= 1.27 USER MOD Set 2.1: A 29 SER OG : rot 172:sc= 0.803 USER MOD Set 2.2: A 36 HIS : no HE2:sc= 1.89 K(o=2.7,f=-8.5!) USER MOD Single : A 16 GLN : amide:sc= 1.05 K(o=1,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc=-0.00186 USER MOD Single : A 33 GLN : amide:sc= 0.98 K(o=0.98,f=0) USER MOD Single : A 34 GLN : amide:sc= 1.08 K(o=1.1,f=-8.2!) USER MOD Single : A 40 TYR OH : rot -31:sc= 1.17 USER MOD Single : A 46 ASN : amide:sc= -1.63! X(o=-1.6!,f=-1.8) USER MOD Single : A 48 ASN : amide:sc= 2.11 K(o=2.1,f=-7.9!) USER MOD Single : A 49 ASN : amide:sc= 0.205 K(o=0.21,f=-1.6) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -5.396 -2.307 1.056 1.00 1.00 N ATOM 115 CA ALA A 9 -4.416 -1.368 0.521 1.00 1.00 C ATOM 116 C ALA A 9 -3.822 -1.934 -0.775 1.00 1.00 C ATOM 117 O ALA A 9 -3.563 -1.185 -1.714 1.00 1.00 O ATOM 118 CB ALA A 9 -3.326 -1.092 1.561 1.00 1.00 C ATOM 0 HA ALA A 9 -4.903 -0.420 0.292 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -2.600 -0.390 1.150 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -3.777 -0.665 2.457 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -2.823 -2.025 1.818 1.00 1.00 H new ATOM 124 N CYS A 10 -3.709 -3.263 -0.844 1.00 1.00 N ATOM 125 CA CYS A 10 -3.266 -4.018 -2.006 1.00 1.00 C ATOM 126 C CYS A 10 -4.070 -3.669 -3.274 1.00 1.00 C ATOM 127 O CYS A 10 -3.538 -3.643 -4.384 1.00 1.00 O ATOM 128 CB CYS A 10 -3.437 -5.498 -1.651 1.00 1.00 C ATOM 129 SG CYS A 10 -2.522 -6.694 -2.643 1.00 1.00 S ATOM 0 H CYS A 10 -3.936 -3.864 -0.052 1.00 1.00 H new ATOM 0 HA CYS A 10 -2.229 -3.774 -2.236 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -3.147 -5.631 -0.609 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -4.497 -5.742 -1.721 1.00 1.00 H new ATOM 134 N VAL A 11 -5.378 -3.465 -3.125 1.00 1.00 N ATOM 135 CA VAL A 11 -6.331 -3.194 -4.198 1.00 1.00 C ATOM 136 C VAL A 11 -6.592 -1.681 -4.358 1.00 1.00 C ATOM 137 O VAL A 11 -7.290 -1.275 -5.286 1.00 1.00 O ATOM 138 CB VAL A 11 -7.610 -4.032 -3.915 1.00 1.00 C ATOM 139 CG1 VAL A 11 -8.645 -4.002 -5.053 1.00 1.00 C ATOM 140 CG2 VAL A 11 -7.279 -5.521 -3.672 1.00 1.00 C ATOM 0 H VAL A 11 -5.823 -3.485 -2.207 1.00 1.00 H new ATOM 0 HA VAL A 11 -5.928 -3.498 -5.164 1.00 1.00 H new ATOM 0 HB VAL A 11 -8.033 -3.561 -3.028 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -9.506 -4.610 -4.778 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -8.966 -2.975 -5.225 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -8.196 -4.399 -5.963 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -8.200 -6.071 -3.478 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -6.789 -5.933 -4.554 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -6.615 -5.610 -2.812 1.00 1.00 H new ATOM 150 N LEU A 12 -6.034 -0.813 -3.504 1.00 1.00 N ATOM 151 CA LEU A 12 -6.339 0.616 -3.490 1.00 1.00 C ATOM 152 C LEU A 12 -5.185 1.420 -4.088 1.00 1.00 C ATOM 153 O LEU A 12 -4.028 1.075 -3.865 1.00 1.00 O ATOM 154 CB LEU A 12 -6.709 0.956 -2.038 1.00 1.00 C ATOM 155 CG LEU A 12 -6.609 2.409 -1.556 1.00 1.00 C ATOM 156 CD1 LEU A 12 -7.925 3.179 -1.747 1.00 1.00 C ATOM 157 CD2 LEU A 12 -6.267 2.395 -0.062 1.00 1.00 C ATOM 0 H LEU A 12 -5.352 -1.090 -2.798 1.00 1.00 H new ATOM 0 HA LEU A 12 -7.183 0.885 -4.125 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -7.736 0.628 -1.877 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -6.075 0.352 -1.389 1.00 1.00 H new ATOM 0 HG LEU A 12 -5.841 2.909 -2.146 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -7.803 4.202 -1.391 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.189 3.192 -2.805 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -8.718 2.690 -1.181 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -6.191 3.419 0.303 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -7.051 1.872 0.486 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -5.316 1.884 0.089 1.00 1.00 H new ATOM 169 N PRO A 13 -5.457 2.482 -4.863 1.00 1.00 N ATOM 170 CA PRO A 13 -4.409 3.252 -5.507 1.00 1.00 C ATOM 171 C PRO A 13 -3.640 4.122 -4.517 1.00 1.00 C ATOM 172 O PRO A 13 -4.098 4.436 -3.416 1.00 1.00 O ATOM 173 CB PRO A 13 -5.093 4.096 -6.581 1.00 1.00 C ATOM 174 CG PRO A 13 -6.558 4.180 -6.143 1.00 1.00 C ATOM 175 CD PRO A 13 -6.770 3.007 -5.184 1.00 1.00 C ATOM 0 HA PRO A 13 -3.663 2.588 -5.944 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -4.644 5.087 -6.650 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -5.000 3.635 -7.564 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -6.766 5.130 -5.651 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -7.228 4.111 -7.000 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -7.286 3.335 -4.281 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -7.391 2.239 -5.645 1.00 1.00 H new ATOM 183 N ALA A 14 -2.471 4.558 -4.977 1.00 1.00 N ATOM 184 CA ALA A 14 -1.611 5.487 -4.268 1.00 1.00 C ATOM 185 C ALA A 14 -2.272 6.865 -4.310 1.00 1.00 C ATOM 186 O ALA A 14 -2.388 7.443 -5.393 1.00 1.00 O ATOM 187 CB ALA A 14 -0.244 5.516 -4.962 1.00 1.00 C ATOM 0 H ALA A 14 -2.090 4.265 -5.877 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.468 5.187 -3.230 1.00 1.00 H new ATOM 0 HB1 ALA A 14 0.414 6.211 -4.440 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.194 4.518 -4.945 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.367 5.840 -5.995 1.00 1.00 H new ATOM 193 N VAL A 15 -2.704 7.402 -3.168 1.00 1.00 N ATOM 194 CA VAL A 15 -3.234 8.761 -3.117 1.00 1.00 C ATOM 195 C VAL A 15 -2.072 9.690 -2.786 1.00 1.00 C ATOM 196 O VAL A 15 -1.306 9.442 -1.854 1.00 1.00 O ATOM 197 CB VAL A 15 -4.382 8.907 -2.109 1.00 1.00 C ATOM 198 CG1 VAL A 15 -5.070 10.276 -2.240 1.00 1.00 C ATOM 199 CG2 VAL A 15 -5.454 7.825 -2.290 1.00 1.00 C ATOM 0 H VAL A 15 -2.697 6.917 -2.271 1.00 1.00 H new ATOM 0 HA VAL A 15 -3.668 9.021 -4.082 1.00 1.00 H new ATOM 0 HB VAL A 15 -3.926 8.804 -1.124 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -5.878 10.348 -1.512 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -4.344 11.067 -2.055 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -5.476 10.384 -3.246 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -6.245 7.970 -1.554 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -5.874 7.894 -3.293 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -5.005 6.841 -2.151 1.00 1.00 H new ATOM 209 N GLN A 16 -1.957 10.754 -3.574 1.00 1.00 N ATOM 210 CA GLN A 16 -0.923 11.780 -3.462 1.00 1.00 C ATOM 211 C GLN A 16 -1.390 12.957 -2.597 1.00 1.00 C ATOM 212 O GLN A 16 -0.558 13.635 -1.997 1.00 1.00 O ATOM 213 CB GLN A 16 -0.540 12.284 -4.865 1.00 1.00 C ATOM 214 CG GLN A 16 -0.112 11.157 -5.821 1.00 1.00 C ATOM 215 CD GLN A 16 0.412 11.715 -7.142 1.00 1.00 C ATOM 216 OE1 GLN A 16 -0.285 11.732 -8.146 1.00 1.00 O ATOM 217 NE2 GLN A 16 1.649 12.180 -7.173 1.00 1.00 N ATOM 0 H GLN A 16 -2.607 10.933 -4.339 1.00 1.00 H new ATOM 0 HA GLN A 16 -0.054 11.333 -2.979 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -1.388 12.815 -5.297 1.00 1.00 H new ATOM 0 HB3 GLN A 16 0.274 13.004 -4.775 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.661 10.551 -5.348 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -0.960 10.499 -6.013 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.222 12.161 -6.330 1.00 1.00 H new ATOM 0 HE22 GLN A 16 2.030 12.558 -8.040 1.00 1.00 H new ATOM 226 N GLY A 17 -2.703 13.159 -2.501 1.00 1.00 N ATOM 227 CA GLY A 17 -3.340 14.284 -1.836 1.00 1.00 C ATOM 228 C GLY A 17 -3.305 15.536 -2.726 1.00 1.00 C ATOM 229 O GLY A 17 -2.608 15.556 -3.742 1.00 1.00 O ATOM 0 H GLY A 17 -3.379 12.510 -2.905 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -4.373 14.032 -1.595 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -2.834 14.489 -0.893 1.00 1.00 H new ATOM 233 N PRO A 18 -4.057 16.593 -2.379 1.00 1.00 N ATOM 234 CA PRO A 18 -4.205 17.789 -3.214 1.00 1.00 C ATOM 235 C PRO A 18 -3.038 18.794 -3.152 1.00 1.00 C ATOM 236 O PRO A 18 -3.096 19.833 -3.820 1.00 1.00 O ATOM 237 CB PRO A 18 -5.514 18.427 -2.730 1.00 1.00 C ATOM 238 CG PRO A 18 -5.588 18.029 -1.257 1.00 1.00 C ATOM 239 CD PRO A 18 -4.988 16.625 -1.256 1.00 1.00 C ATOM 0 HA PRO A 18 -4.211 17.503 -4.266 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -5.501 19.510 -2.852 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -6.372 18.054 -3.289 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -5.021 18.712 -0.624 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -6.614 18.031 -0.888 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -4.475 16.419 -0.316 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -5.764 15.868 -1.369 1.00 1.00 H new ATOM 247 N CYS A 19 -2.022 18.578 -2.315 1.00 1.00 N ATOM 248 CA CYS A 19 -0.930 19.522 -2.078 1.00 1.00 C ATOM 249 C CYS A 19 0.015 19.682 -3.276 1.00 1.00 C ATOM 250 O CYS A 19 -0.188 19.118 -4.347 1.00 1.00 O ATOM 251 CB CYS A 19 -0.148 19.096 -0.827 1.00 1.00 C ATOM 252 SG CYS A 19 -1.138 19.104 0.672 1.00 1.00 S ATOM 0 H CYS A 19 -1.934 17.720 -1.770 1.00 1.00 H new ATOM 0 HA CYS A 19 -1.383 20.501 -1.925 1.00 1.00 H new ATOM 0 HB2 CYS A 19 0.254 18.095 -0.983 1.00 1.00 H new ATOM 0 HB3 CYS A 19 0.703 19.764 -0.695 1.00 1.00 H new ATOM 257 N ARG A 20 1.035 20.525 -3.098 1.00 1.00 N ATOM 258 CA ARG A 20 2.136 20.743 -4.041 1.00 1.00 C ATOM 259 C ARG A 20 3.516 20.642 -3.383 1.00 1.00 C ATOM 260 O ARG A 20 4.530 20.952 -4.001 1.00 1.00 O ATOM 261 CB ARG A 20 1.932 22.033 -4.836 1.00 1.00 C ATOM 262 CG ARG A 20 0.970 21.854 -6.029 1.00 1.00 C ATOM 263 CD ARG A 20 -0.267 22.755 -5.993 1.00 1.00 C ATOM 264 NE ARG A 20 -1.283 22.310 -5.018 1.00 1.00 N ATOM 265 CZ ARG A 20 -2.110 23.100 -4.318 1.00 1.00 C ATOM 266 NH1 ARG A 20 -1.989 24.427 -4.358 1.00 1.00 N ATOM 267 NH2 ARG A 20 -3.065 22.561 -3.570 1.00 1.00 N ATOM 0 H ARG A 20 1.120 21.098 -2.259 1.00 1.00 H new ATOM 0 HA ARG A 20 2.115 19.924 -4.760 1.00 1.00 H new ATOM 0 HB2 ARG A 20 1.542 22.805 -4.173 1.00 1.00 H new ATOM 0 HB3 ARG A 20 2.896 22.385 -5.202 1.00 1.00 H new ATOM 0 HG2 ARG A 20 1.517 22.047 -6.952 1.00 1.00 H new ATOM 0 HG3 ARG A 20 0.645 20.814 -6.063 1.00 1.00 H new ATOM 0 HD2 ARG A 20 0.040 23.772 -5.750 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -0.715 22.786 -6.986 1.00 1.00 H new ATOM 0 HE ARG A 20 -1.363 21.305 -4.862 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -1.259 24.856 -4.927 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -2.626 25.014 -3.820 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -3.169 21.547 -3.528 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -3.695 23.161 -3.037 1.00 1.00 H new ATOM 281 N GLY A 21 3.536 20.301 -2.101 1.00 1.00 N ATOM 282 CA GLY A 21 4.762 20.013 -1.369 1.00 1.00 C ATOM 283 C GLY A 21 4.983 18.533 -1.687 1.00 1.00 C ATOM 284 O GLY A 21 3.993 17.825 -1.881 1.00 1.00 O ATOM 0 H GLY A 21 2.692 20.216 -1.534 1.00 1.00 H new ATOM 0 HA2 GLY A 21 5.594 20.631 -1.707 1.00 1.00 H new ATOM 0 HA3 GLY A 21 4.649 20.188 -0.299 1.00 1.00 H new ATOM 288 N TRP A 22 6.216 18.025 -1.657 1.00 1.00 N ATOM 289 CA TRP A 22 6.506 16.666 -2.089 1.00 1.00 C ATOM 290 C TRP A 22 7.206 15.892 -0.981 1.00 1.00 C ATOM 291 O TRP A 22 8.359 16.141 -0.641 1.00 1.00 O ATOM 292 CB TRP A 22 7.271 16.719 -3.419 1.00 1.00 C ATOM 293 CG TRP A 22 6.587 17.486 -4.528 1.00 1.00 C ATOM 294 CD1 TRP A 22 7.190 18.424 -5.293 1.00 1.00 C ATOM 295 CD2 TRP A 22 5.190 17.454 -4.984 1.00 1.00 C ATOM 296 NE1 TRP A 22 6.279 18.973 -6.173 1.00 1.00 N ATOM 297 CE2 TRP A 22 5.027 18.418 -6.025 1.00 1.00 C ATOM 298 CE3 TRP A 22 4.027 16.738 -4.615 1.00 1.00 C ATOM 299 CZ2 TRP A 22 3.793 18.655 -6.656 1.00 1.00 C ATOM 300 CZ3 TRP A 22 2.786 16.963 -5.236 1.00 1.00 C ATOM 301 CH2 TRP A 22 2.667 17.912 -6.266 1.00 1.00 C ATOM 0 H TRP A 22 7.033 18.543 -1.334 1.00 1.00 H new ATOM 0 HA TRP A 22 5.588 16.110 -2.281 1.00 1.00 H new ATOM 0 HB2 TRP A 22 8.248 17.167 -3.239 1.00 1.00 H new ATOM 0 HB3 TRP A 22 7.446 15.698 -3.760 1.00 1.00 H new ATOM 0 HD1 TRP A 22 8.231 18.703 -5.225 1.00 1.00 H new ATOM 0 HE1 TRP A 22 6.505 19.701 -6.850 1.00 1.00 H new ATOM 0 HE3 TRP A 22 4.095 15.996 -3.833 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 3.712 19.401 -7.433 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 1.918 16.403 -4.920 1.00 1.00 H new ATOM 0 HH2 TRP A 22 1.716 18.069 -6.754 1.00 1.00 H new ATOM 312 N GLU A 23 6.442 14.974 -0.410 1.00 1.00 N ATOM 313 CA GLU A 23 6.725 14.074 0.694 1.00 1.00 C ATOM 314 C GLU A 23 6.776 12.648 0.094 1.00 1.00 C ATOM 315 O GLU A 23 5.761 12.177 -0.426 1.00 1.00 O ATOM 316 CB GLU A 23 5.585 14.298 1.712 1.00 1.00 C ATOM 317 CG GLU A 23 5.394 13.241 2.798 1.00 1.00 C ATOM 318 CD GLU A 23 6.429 13.221 3.918 1.00 1.00 C ATOM 319 OE1 GLU A 23 7.525 12.684 3.661 1.00 1.00 O ATOM 320 OE2 GLU A 23 6.015 13.350 5.091 1.00 1.00 O ATOM 0 H GLU A 23 5.493 14.826 -0.753 1.00 1.00 H new ATOM 0 HA GLU A 23 7.672 14.239 1.208 1.00 1.00 H new ATOM 0 HB2 GLU A 23 5.754 15.257 2.202 1.00 1.00 H new ATOM 0 HB3 GLU A 23 4.650 14.384 1.158 1.00 1.00 H new ATOM 0 HG2 GLU A 23 4.410 13.385 3.245 1.00 1.00 H new ATOM 0 HG3 GLU A 23 5.387 12.260 2.322 1.00 1.00 H new ATOM 327 N PRO A 24 7.929 11.953 0.082 1.00 1.00 N ATOM 328 CA PRO A 24 8.056 10.604 -0.474 1.00 1.00 C ATOM 329 C PRO A 24 7.306 9.593 0.389 1.00 1.00 C ATOM 330 O PRO A 24 7.390 9.564 1.622 1.00 1.00 O ATOM 331 CB PRO A 24 9.560 10.321 -0.504 1.00 1.00 C ATOM 332 CG PRO A 24 10.110 11.166 0.643 1.00 1.00 C ATOM 333 CD PRO A 24 9.200 12.393 0.639 1.00 1.00 C ATOM 0 HA PRO A 24 7.621 10.525 -1.470 1.00 1.00 H new ATOM 0 HB2 PRO A 24 9.771 9.262 -0.358 1.00 1.00 H new ATOM 0 HB3 PRO A 24 10.002 10.606 -1.459 1.00 1.00 H new ATOM 0 HG2 PRO A 24 10.064 10.634 1.593 1.00 1.00 H new ATOM 0 HG3 PRO A 24 11.153 11.437 0.479 1.00 1.00 H new ATOM 0 HD2 PRO A 24 9.069 12.784 1.648 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.631 13.195 0.040 1.00 1.00 H new ATOM 341 N ARG A 25 6.582 8.711 -0.287 1.00 1.00 N ATOM 342 CA ARG A 25 5.893 7.581 0.312 1.00 1.00 C ATOM 343 C ARG A 25 6.147 6.364 -0.547 1.00 1.00 C ATOM 344 O ARG A 25 6.819 6.446 -1.571 1.00 1.00 O ATOM 345 CB ARG A 25 4.394 7.889 0.465 1.00 1.00 C ATOM 346 CG ARG A 25 4.123 8.894 1.582 1.00 1.00 C ATOM 347 CD ARG A 25 4.435 8.332 2.973 1.00 1.00 C ATOM 348 NE ARG A 25 4.102 9.317 4.006 1.00 1.00 N ATOM 349 CZ ARG A 25 4.938 10.248 4.482 1.00 1.00 C ATOM 350 NH1 ARG A 25 6.220 10.273 4.117 1.00 1.00 N ATOM 351 NH2 ARG A 25 4.476 11.150 5.344 1.00 1.00 N ATOM 0 H ARG A 25 6.456 8.766 -1.298 1.00 1.00 H new ATOM 0 HA ARG A 25 6.271 7.384 1.315 1.00 1.00 H new ATOM 0 HB2 ARG A 25 4.007 8.281 -0.476 1.00 1.00 H new ATOM 0 HB3 ARG A 25 3.854 6.965 0.671 1.00 1.00 H new ATOM 0 HG2 ARG A 25 4.723 9.789 1.413 1.00 1.00 H new ATOM 0 HG3 ARG A 25 3.077 9.199 1.544 1.00 1.00 H new ATOM 0 HD2 ARG A 25 3.868 7.416 3.138 1.00 1.00 H new ATOM 0 HD3 ARG A 25 5.491 8.069 3.038 1.00 1.00 H new ATOM 0 HE ARG A 25 3.159 9.291 4.393 1.00 1.00 H new ATOM 0 HH11 ARG A 25 6.578 9.575 3.465 1.00 1.00 H new ATOM 0 HH12 ARG A 25 6.843 10.990 4.490 1.00 1.00 H new ATOM 0 HH21 ARG A 25 3.498 11.125 5.633 1.00 1.00 H new ATOM 0 HH22 ARG A 25 5.100 11.866 5.716 1.00 1.00 H new ATOM 365 N TRP A 26 5.623 5.235 -0.113 1.00 1.00 N ATOM 366 CA TRP A 26 5.655 3.954 -0.775 1.00 1.00 C ATOM 367 C TRP A 26 4.203 3.536 -0.973 1.00 1.00 C ATOM 368 O TRP A 26 3.381 3.797 -0.097 1.00 1.00 O ATOM 369 CB TRP A 26 6.406 2.978 0.142 1.00 1.00 C ATOM 370 CG TRP A 26 7.892 3.115 0.158 1.00 1.00 C ATOM 371 CD1 TRP A 26 8.626 3.990 0.881 1.00 1.00 C ATOM 372 CD2 TRP A 26 8.840 2.345 -0.619 1.00 1.00 C ATOM 373 NE1 TRP A 26 9.967 3.808 0.595 1.00 1.00 N ATOM 374 CE2 TRP A 26 10.152 2.832 -0.365 1.00 1.00 C ATOM 375 CE3 TRP A 26 8.700 1.277 -1.522 1.00 1.00 C ATOM 376 CZ2 TRP A 26 11.276 2.294 -1.014 1.00 1.00 C ATOM 377 CZ3 TRP A 26 9.792 0.828 -2.276 1.00 1.00 C ATOM 378 CH2 TRP A 26 11.085 1.296 -1.988 1.00 1.00 C ATOM 0 H TRP A 26 5.128 5.190 0.778 1.00 1.00 H new ATOM 0 HA TRP A 26 6.161 3.977 -1.740 1.00 1.00 H new ATOM 0 HB2 TRP A 26 6.037 3.108 1.159 1.00 1.00 H new ATOM 0 HB3 TRP A 26 6.157 1.961 -0.160 1.00 1.00 H new ATOM 0 HD1 TRP A 26 8.228 4.717 1.573 1.00 1.00 H new ATOM 0 HE1 TRP A 26 10.724 4.329 1.037 1.00 1.00 H new ATOM 0 HE3 TRP A 26 7.739 0.797 -1.636 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 12.269 2.640 -0.770 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 9.640 0.122 -3.079 1.00 1.00 H new ATOM 0 HH2 TRP A 26 11.935 0.889 -2.516 1.00 1.00 H new ATOM 389 N ALA A 27 3.866 2.950 -2.120 1.00 1.00 N ATOM 390 CA ALA A 27 2.538 2.388 -2.347 1.00 1.00 C ATOM 391 C ALA A 27 2.688 1.115 -3.157 1.00 1.00 C ATOM 392 O ALA A 27 3.584 1.003 -4.007 1.00 1.00 O ATOM 393 CB ALA A 27 1.576 3.343 -3.059 1.00 1.00 C ATOM 0 H ALA A 27 4.501 2.852 -2.912 1.00 1.00 H new ATOM 0 HA ALA A 27 2.097 2.192 -1.370 1.00 1.00 H new ATOM 0 HB1 ALA A 27 0.611 2.855 -3.192 1.00 1.00 H new ATOM 0 HB2 ALA A 27 1.447 4.244 -2.459 1.00 1.00 H new ATOM 0 HB3 ALA A 27 1.984 3.611 -4.033 1.00 1.00 H new ATOM 399 N TYR A 28 1.794 0.171 -2.890 1.00 1.00 N ATOM 400 CA TYR A 28 1.726 -1.070 -3.624 1.00 1.00 C ATOM 401 C TYR A 28 1.049 -0.831 -4.961 1.00 1.00 C ATOM 402 O TYR A 28 0.124 -0.027 -5.076 1.00 1.00 O ATOM 403 CB TYR A 28 0.963 -2.126 -2.827 1.00 1.00 C ATOM 404 CG TYR A 28 0.846 -3.422 -3.599 1.00 1.00 C ATOM 405 CD1 TYR A 28 1.958 -4.267 -3.764 1.00 1.00 C ATOM 406 CD2 TYR A 28 -0.375 -3.753 -4.203 1.00 1.00 C ATOM 407 CE1 TYR A 28 1.834 -5.458 -4.501 1.00 1.00 C ATOM 408 CE2 TYR A 28 -0.519 -4.957 -4.909 1.00 1.00 C ATOM 409 CZ TYR A 28 0.589 -5.818 -5.060 1.00 1.00 C ATOM 410 OH TYR A 28 0.457 -7.008 -5.705 1.00 1.00 O ATOM 0 H TYR A 28 1.095 0.253 -2.152 1.00 1.00 H new ATOM 0 HA TYR A 28 2.738 -1.437 -3.792 1.00 1.00 H new ATOM 0 HB2 TYR A 28 1.473 -2.309 -1.881 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -0.032 -1.753 -2.586 1.00 1.00 H new ATOM 0 HD1 TYR A 28 2.908 -4.001 -3.324 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -1.212 -3.075 -4.124 1.00 1.00 H new ATOM 0 HE1 TYR A 28 2.693 -6.098 -4.640 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -1.475 -5.224 -5.335 1.00 1.00 H new ATOM 0 HH TYR A 28 -0.463 -7.104 -6.030 1.00 1.00 H new ATOM 420 N SER A 29 1.591 -1.427 -6.012 1.00 1.00 N ATOM 421 CA SER A 29 1.016 -1.429 -7.336 1.00 1.00 C ATOM 422 C SER A 29 0.688 -2.870 -7.715 1.00 1.00 C ATOM 423 O SER A 29 1.634 -3.623 -7.954 1.00 1.00 O ATOM 424 CB SER A 29 2.036 -0.733 -8.225 1.00 1.00 C ATOM 425 OG SER A 29 1.908 0.642 -7.913 1.00 1.00 O ATOM 0 H SER A 29 2.472 -1.938 -5.958 1.00 1.00 H new ATOM 0 HA SER A 29 0.072 -0.892 -7.429 1.00 1.00 H new ATOM 0 HB2 SER A 29 3.046 -1.092 -8.025 1.00 1.00 H new ATOM 0 HB3 SER A 29 1.835 -0.920 -9.280 1.00 1.00 H new ATOM 0 HG SER A 29 2.621 1.146 -8.357 1.00 1.00 H new ATOM 431 N PRO A 30 -0.597 -3.252 -7.869 1.00 1.00 N ATOM 432 CA PRO A 30 -0.952 -4.580 -8.358 1.00 1.00 C ATOM 433 C PRO A 30 -0.536 -4.737 -9.822 1.00 1.00 C ATOM 434 O PRO A 30 -0.096 -5.806 -10.221 1.00 1.00 O ATOM 435 CB PRO A 30 -2.468 -4.717 -8.168 1.00 1.00 C ATOM 436 CG PRO A 30 -2.973 -3.277 -8.093 1.00 1.00 C ATOM 437 CD PRO A 30 -1.796 -2.506 -7.501 1.00 1.00 C ATOM 0 HA PRO A 30 -0.433 -5.368 -7.812 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -2.925 -5.256 -8.998 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -2.706 -5.270 -7.259 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -3.245 -2.897 -9.078 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -3.860 -3.197 -7.464 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -1.759 -1.490 -7.894 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -1.888 -2.426 -6.418 1.00 1.00 H new ATOM 445 N LEU A 31 -0.577 -3.649 -10.599 1.00 1.00 N ATOM 446 CA LEU A 31 -0.117 -3.597 -11.988 1.00 1.00 C ATOM 447 C LEU A 31 1.395 -3.812 -12.122 1.00 1.00 C ATOM 448 O LEU A 31 1.884 -4.007 -13.229 1.00 1.00 O ATOM 449 CB LEU A 31 -0.535 -2.266 -12.622 1.00 1.00 C ATOM 450 CG LEU A 31 -2.018 -2.287 -13.035 1.00 1.00 C ATOM 451 CD1 LEU A 31 -2.471 -0.854 -13.286 1.00 1.00 C ATOM 452 CD2 LEU A 31 -2.277 -3.118 -14.300 1.00 1.00 C ATOM 0 H LEU A 31 -0.942 -2.756 -10.268 1.00 1.00 H new ATOM 0 HA LEU A 31 -0.592 -4.421 -12.520 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -0.363 -1.454 -11.916 1.00 1.00 H new ATOM 0 HB3 LEU A 31 0.086 -2.065 -13.495 1.00 1.00 H new ATOM 0 HG LEU A 31 -2.578 -2.752 -12.224 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -3.521 -0.850 -13.580 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -2.347 -0.268 -12.375 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -1.870 -0.417 -14.083 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -3.340 -3.094 -14.540 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -1.708 -2.702 -15.131 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -1.967 -4.149 -14.128 1.00 1.00 H new ATOM 464 N LEU A 32 2.143 -3.748 -11.018 1.00 1.00 N ATOM 465 CA LEU A 32 3.570 -4.049 -10.937 1.00 1.00 C ATOM 466 C LEU A 32 3.814 -5.260 -10.028 1.00 1.00 C ATOM 467 O LEU A 32 4.955 -5.678 -9.850 1.00 1.00 O ATOM 468 CB LEU A 32 4.286 -2.813 -10.383 1.00 1.00 C ATOM 469 CG LEU A 32 4.493 -1.712 -11.440 1.00 1.00 C ATOM 470 CD1 LEU A 32 4.871 -0.392 -10.756 1.00 1.00 C ATOM 471 CD2 LEU A 32 5.592 -2.077 -12.446 1.00 1.00 C ATOM 0 H LEU A 32 1.751 -3.473 -10.118 1.00 1.00 H new ATOM 0 HA LEU A 32 3.956 -4.295 -11.926 1.00 1.00 H new ATOM 0 HB2 LEU A 32 3.708 -2.407 -9.552 1.00 1.00 H new ATOM 0 HB3 LEU A 32 5.255 -3.111 -9.982 1.00 1.00 H new ATOM 0 HG LEU A 32 3.552 -1.607 -11.981 1.00 1.00 H new ATOM 0 HD11 LEU A 32 5.015 0.381 -11.511 1.00 1.00 H new ATOM 0 HD12 LEU A 32 4.072 -0.092 -10.078 1.00 1.00 H new ATOM 0 HD13 LEU A 32 5.794 -0.526 -10.192 1.00 1.00 H new ATOM 0 HD21 LEU A 32 5.703 -1.272 -13.172 1.00 1.00 H new ATOM 0 HD22 LEU A 32 6.535 -2.222 -11.918 1.00 1.00 H new ATOM 0 HD23 LEU A 32 5.321 -2.997 -12.963 1.00 1.00 H new ATOM 483 N GLN A 33 2.743 -5.773 -9.419 1.00 1.00 N ATOM 484 CA GLN A 33 2.666 -6.818 -8.418 1.00 1.00 C ATOM 485 C GLN A 33 3.640 -6.543 -7.258 1.00 1.00 C ATOM 486 O GLN A 33 4.119 -7.472 -6.604 1.00 1.00 O ATOM 487 CB GLN A 33 2.818 -8.191 -9.101 1.00 1.00 C ATOM 488 CG GLN A 33 2.236 -9.320 -8.236 1.00 1.00 C ATOM 489 CD GLN A 33 3.226 -10.453 -7.969 1.00 1.00 C ATOM 490 OE1 GLN A 33 3.105 -11.543 -8.509 1.00 1.00 O ATOM 491 NE2 GLN A 33 4.219 -10.228 -7.126 1.00 1.00 N ATOM 0 H GLN A 33 1.812 -5.422 -9.646 1.00 1.00 H new ATOM 0 HA GLN A 33 1.685 -6.829 -7.942 1.00 1.00 H new ATOM 0 HB2 GLN A 33 2.314 -8.175 -10.067 1.00 1.00 H new ATOM 0 HB3 GLN A 33 3.873 -8.387 -9.295 1.00 1.00 H new ATOM 0 HG2 GLN A 33 1.906 -8.905 -7.284 1.00 1.00 H new ATOM 0 HG3 GLN A 33 1.354 -9.727 -8.729 1.00 1.00 H new ATOM 0 HE21 GLN A 33 4.312 -9.315 -6.680 1.00 1.00 H new ATOM 0 HE22 GLN A 33 4.892 -10.967 -6.922 1.00 1.00 H new ATOM 500 N GLN A 34 3.975 -5.272 -6.995 1.00 1.00 N ATOM 501 CA GLN A 34 4.988 -4.936 -6.002 1.00 1.00 C ATOM 502 C GLN A 34 4.846 -3.465 -5.610 1.00 1.00 C ATOM 503 O GLN A 34 4.169 -2.678 -6.278 1.00 1.00 O ATOM 504 CB GLN A 34 6.385 -5.206 -6.604 1.00 1.00 C ATOM 505 CG GLN A 34 7.494 -5.406 -5.558 1.00 1.00 C ATOM 506 CD GLN A 34 8.853 -5.667 -6.205 1.00 1.00 C ATOM 507 OE1 GLN A 34 9.811 -4.943 -5.949 1.00 1.00 O ATOM 508 NE2 GLN A 34 8.986 -6.698 -7.021 1.00 1.00 N ATOM 0 H GLN A 34 3.556 -4.466 -7.459 1.00 1.00 H new ATOM 0 HA GLN A 34 4.860 -5.547 -5.108 1.00 1.00 H new ATOM 0 HB2 GLN A 34 6.331 -6.094 -7.234 1.00 1.00 H new ATOM 0 HB3 GLN A 34 6.657 -4.372 -7.251 1.00 1.00 H new ATOM 0 HG2 GLN A 34 7.558 -4.521 -4.925 1.00 1.00 H new ATOM 0 HG3 GLN A 34 7.234 -6.243 -4.910 1.00 1.00 H new ATOM 0 HE21 GLN A 34 8.183 -7.293 -7.226 1.00 1.00 H new ATOM 0 HE22 GLN A 34 9.891 -6.899 -7.445 1.00 1.00 H new ATOM 517 N CYS A 35 5.525 -3.078 -4.535 1.00 1.00 N ATOM 518 CA CYS A 35 5.588 -1.704 -4.078 1.00 1.00 C ATOM 519 C CYS A 35 6.696 -0.913 -4.733 1.00 1.00 C ATOM 520 O CYS A 35 7.767 -1.430 -5.058 1.00 1.00 O ATOM 521 CB CYS A 35 5.825 -1.653 -2.580 1.00 1.00 C ATOM 522 SG CYS A 35 4.324 -1.936 -1.655 1.00 1.00 S ATOM 0 H CYS A 35 6.054 -3.725 -3.951 1.00 1.00 H new ATOM 0 HA CYS A 35 4.629 -1.261 -4.348 1.00 1.00 H new ATOM 0 HB2 CYS A 35 6.567 -2.402 -2.305 1.00 1.00 H new ATOM 0 HB3 CYS A 35 6.239 -0.681 -2.311 1.00 1.00 H new ATOM 527 N HIS A 36 6.456 0.392 -4.806 1.00 1.00 N ATOM 528 CA HIS A 36 7.437 1.363 -5.280 1.00 1.00 C ATOM 529 C HIS A 36 7.268 2.709 -4.558 1.00 1.00 C ATOM 530 O HIS A 36 6.161 2.994 -4.091 1.00 1.00 O ATOM 531 CB HIS A 36 7.313 1.513 -6.810 1.00 1.00 C ATOM 532 CG HIS A 36 6.012 2.118 -7.288 1.00 1.00 C ATOM 533 ND1 HIS A 36 5.721 3.473 -7.309 1.00 1.00 N ATOM 534 CD2 HIS A 36 4.910 1.446 -7.749 1.00 1.00 C ATOM 535 CE1 HIS A 36 4.465 3.624 -7.760 1.00 1.00 C ATOM 536 NE2 HIS A 36 3.966 2.408 -8.044 1.00 1.00 N ATOM 0 H HIS A 36 5.566 0.810 -4.535 1.00 1.00 H new ATOM 0 HA HIS A 36 8.441 1.005 -5.050 1.00 1.00 H new ATOM 0 HB2 HIS A 36 8.137 2.131 -7.168 1.00 1.00 H new ATOM 0 HB3 HIS A 36 7.429 0.530 -7.267 1.00 1.00 H new ATOM 0 HD1 HIS A 36 6.351 4.225 -7.030 1.00 1.00 H new ATOM 0 HD2 HIS A 36 4.802 0.377 -7.859 1.00 1.00 H new ATOM 0 HE1 HIS A 36 3.944 4.563 -7.875 1.00 1.00 H new ATOM 545 N PRO A 37 8.321 3.545 -4.469 1.00 1.00 N ATOM 546 CA PRO A 37 8.206 4.896 -3.923 1.00 1.00 C ATOM 547 C PRO A 37 7.284 5.753 -4.797 1.00 1.00 C ATOM 548 O PRO A 37 7.087 5.424 -5.972 1.00 1.00 O ATOM 549 CB PRO A 37 9.618 5.493 -3.935 1.00 1.00 C ATOM 550 CG PRO A 37 10.544 4.289 -4.062 1.00 1.00 C ATOM 551 CD PRO A 37 9.706 3.248 -4.802 1.00 1.00 C ATOM 0 HA PRO A 37 7.786 4.870 -2.918 1.00 1.00 H new ATOM 0 HB2 PRO A 37 9.749 6.184 -4.768 1.00 1.00 H new ATOM 0 HB3 PRO A 37 9.819 6.053 -3.022 1.00 1.00 H new ATOM 0 HG2 PRO A 37 11.449 4.539 -4.616 1.00 1.00 H new ATOM 0 HG3 PRO A 37 10.860 3.924 -3.084 1.00 1.00 H new ATOM 0 HD2 PRO A 37 9.871 3.306 -5.878 1.00 1.00 H new ATOM 0 HD3 PRO A 37 9.975 2.238 -4.493 1.00 1.00 H new ATOM 559 N PHE A 38 6.758 6.871 -4.290 1.00 1.00 N ATOM 560 CA PHE A 38 5.977 7.804 -5.084 1.00 1.00 C ATOM 561 C PHE A 38 5.973 9.158 -4.385 1.00 1.00 C ATOM 562 O PHE A 38 6.378 9.272 -3.225 1.00 1.00 O ATOM 563 CB PHE A 38 4.552 7.280 -5.352 1.00 1.00 C ATOM 564 CG PHE A 38 3.557 7.379 -4.210 1.00 1.00 C ATOM 565 CD1 PHE A 38 3.598 6.471 -3.136 1.00 1.00 C ATOM 566 CD2 PHE A 38 2.541 8.353 -4.255 1.00 1.00 C ATOM 567 CE1 PHE A 38 2.628 6.542 -2.119 1.00 1.00 C ATOM 568 CE2 PHE A 38 1.575 8.418 -3.239 1.00 1.00 C ATOM 569 CZ PHE A 38 1.615 7.511 -2.167 1.00 1.00 C ATOM 0 H PHE A 38 6.866 7.149 -3.315 1.00 1.00 H new ATOM 0 HA PHE A 38 6.437 7.914 -6.066 1.00 1.00 H new ATOM 0 HB2 PHE A 38 4.145 7.824 -6.204 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.626 6.234 -5.648 1.00 1.00 H new ATOM 0 HD1 PHE A 38 4.373 5.720 -3.092 1.00 1.00 H new ATOM 0 HD2 PHE A 38 2.505 9.054 -5.076 1.00 1.00 H new ATOM 0 HE1 PHE A 38 2.664 5.845 -1.295 1.00 1.00 H new ATOM 0 HE2 PHE A 38 0.799 9.168 -3.281 1.00 1.00 H new ATOM 0 HZ PHE A 38 0.871 7.559 -1.385 1.00 1.00 H new ATOM 579 N VAL A 39 5.534 10.179 -5.113 1.00 1.00 N ATOM 580 CA VAL A 39 5.441 11.544 -4.637 1.00 1.00 C ATOM 581 C VAL A 39 4.035 11.722 -4.067 1.00 1.00 C ATOM 582 O VAL A 39 3.050 11.596 -4.795 1.00 1.00 O ATOM 583 CB VAL A 39 5.761 12.506 -5.800 1.00 1.00 C ATOM 584 CG1 VAL A 39 5.515 13.961 -5.401 1.00 1.00 C ATOM 585 CG2 VAL A 39 7.225 12.351 -6.246 1.00 1.00 C ATOM 0 H VAL A 39 5.225 10.071 -6.079 1.00 1.00 H new ATOM 0 HA VAL A 39 6.161 11.768 -3.850 1.00 1.00 H new ATOM 0 HB VAL A 39 5.097 12.247 -6.625 1.00 1.00 H new ATOM 0 HG11 VAL A 39 5.750 14.614 -6.242 1.00 1.00 H new ATOM 0 HG12 VAL A 39 4.469 14.090 -5.122 1.00 1.00 H new ATOM 0 HG13 VAL A 39 6.151 14.218 -4.554 1.00 1.00 H new ATOM 0 HG21 VAL A 39 7.430 13.038 -7.067 1.00 1.00 H new ATOM 0 HG22 VAL A 39 7.886 12.578 -5.410 1.00 1.00 H new ATOM 0 HG23 VAL A 39 7.398 11.327 -6.578 1.00 1.00 H new ATOM 595 N TYR A 40 3.955 11.985 -2.772 1.00 1.00 N ATOM 596 CA TYR A 40 2.766 12.316 -2.005 1.00 1.00 C ATOM 597 C TYR A 40 2.950 13.744 -1.472 1.00 1.00 C ATOM 598 O TYR A 40 4.015 14.333 -1.668 1.00 1.00 O ATOM 599 CB TYR A 40 2.597 11.204 -0.960 1.00 1.00 C ATOM 600 CG TYR A 40 1.773 11.508 0.268 1.00 1.00 C ATOM 601 CD1 TYR A 40 0.370 11.521 0.243 1.00 1.00 C ATOM 602 CD2 TYR A 40 2.451 11.741 1.472 1.00 1.00 C ATOM 603 CE1 TYR A 40 -0.348 11.744 1.428 1.00 1.00 C ATOM 604 CE2 TYR A 40 1.745 11.913 2.668 1.00 1.00 C ATOM 605 CZ TYR A 40 0.334 11.913 2.653 1.00 1.00 C ATOM 606 OH TYR A 40 -0.345 12.102 3.808 1.00 1.00 O ATOM 0 H TYR A 40 4.788 11.971 -2.184 1.00 1.00 H new ATOM 0 HA TYR A 40 1.833 12.341 -2.568 1.00 1.00 H new ATOM 0 HB2 TYR A 40 2.151 10.343 -1.457 1.00 1.00 H new ATOM 0 HB3 TYR A 40 3.591 10.902 -0.630 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -0.156 11.360 -0.686 1.00 1.00 H new ATOM 0 HD2 TYR A 40 3.530 11.788 1.477 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -1.427 11.787 1.403 1.00 1.00 H new ATOM 0 HE2 TYR A 40 2.278 12.045 3.598 1.00 1.00 H new ATOM 0 HH TYR A 40 -1.183 12.575 3.621 1.00 1.00 H new ATOM 616 N GLY A 41 1.933 14.326 -0.836 1.00 1.00 N ATOM 617 CA GLY A 41 1.958 15.724 -0.414 1.00 1.00 C ATOM 618 C GLY A 41 1.668 16.002 1.057 1.00 1.00 C ATOM 619 O GLY A 41 1.484 17.163 1.408 1.00 1.00 O ATOM 0 H GLY A 41 1.068 13.840 -0.599 1.00 1.00 H new ATOM 0 HA2 GLY A 41 2.940 16.133 -0.650 1.00 1.00 H new ATOM 0 HA3 GLY A 41 1.232 16.273 -1.013 1.00 1.00 H new ATOM 623 N GLY A 42 1.606 14.989 1.924 1.00 1.00 N ATOM 624 CA GLY A 42 1.447 15.162 3.373 1.00 1.00 C ATOM 625 C GLY A 42 -0.007 15.329 3.817 1.00 1.00 C ATOM 626 O GLY A 42 -0.358 14.915 4.917 1.00 1.00 O ATOM 0 H GLY A 42 1.665 14.012 1.637 1.00 1.00 H new ATOM 0 HA2 GLY A 42 1.876 14.299 3.882 1.00 1.00 H new ATOM 0 HA3 GLY A 42 2.017 16.035 3.690 1.00 1.00 H new ATOM 630 N CYS A 43 -0.836 15.937 2.973 1.00 1.00 N ATOM 631 CA CYS A 43 -2.277 16.081 3.132 1.00 1.00 C ATOM 632 C CYS A 43 -2.972 14.734 2.864 1.00 1.00 C ATOM 633 O CYS A 43 -2.320 13.690 2.778 1.00 1.00 O ATOM 634 CB CYS A 43 -2.785 17.216 2.239 1.00 1.00 C ATOM 635 SG CYS A 43 -2.056 17.302 0.595 1.00 1.00 S ATOM 0 H CYS A 43 -0.499 16.366 2.111 1.00 1.00 H new ATOM 0 HA CYS A 43 -2.521 16.356 4.158 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -3.865 17.114 2.133 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -2.603 18.163 2.747 1.00 1.00 H new ATOM 640 N GLU A 44 -4.302 14.759 2.836 1.00 1.00 N ATOM 641 CA GLU A 44 -5.243 13.653 2.693 1.00 1.00 C ATOM 642 C GLU A 44 -4.720 12.526 1.792 1.00 1.00 C ATOM 643 O GLU A 44 -4.255 12.755 0.672 1.00 1.00 O ATOM 644 CB GLU A 44 -6.565 14.168 2.099 1.00 1.00 C ATOM 645 CG GLU A 44 -7.236 15.267 2.931 1.00 1.00 C ATOM 646 CD GLU A 44 -6.610 16.642 2.669 1.00 1.00 C ATOM 647 OE1 GLU A 44 -6.843 17.205 1.580 1.00 1.00 O ATOM 648 OE2 GLU A 44 -5.785 17.058 3.513 1.00 1.00 O ATOM 0 H GLU A 44 -4.797 15.647 2.922 1.00 1.00 H new ATOM 0 HA GLU A 44 -5.387 13.244 3.693 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -6.376 14.550 1.096 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -7.256 13.331 1.997 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -8.300 15.302 2.697 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -7.150 15.024 3.990 1.00 1.00 H new ATOM 655 N GLY A 45 -4.869 11.285 2.250 1.00 1.00 N ATOM 656 CA GLY A 45 -4.549 10.094 1.491 1.00 1.00 C ATOM 657 C GLY A 45 -5.272 8.902 2.103 1.00 1.00 C ATOM 658 O GLY A 45 -5.685 8.960 3.263 1.00 1.00 O ATOM 0 H GLY A 45 -5.225 11.082 3.184 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -4.847 10.220 0.450 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -3.472 9.923 1.496 1.00 1.00 H new ATOM 662 N ASN A 46 -5.418 7.824 1.330 1.00 1.00 N ATOM 663 CA ASN A 46 -6.052 6.597 1.808 1.00 1.00 C ATOM 664 C ASN A 46 -4.958 5.650 2.316 1.00 1.00 C ATOM 665 O ASN A 46 -3.772 5.974 2.314 1.00 1.00 O ATOM 666 CB ASN A 46 -6.928 5.913 0.737 1.00 1.00 C ATOM 667 CG ASN A 46 -8.093 6.731 0.183 1.00 1.00 C ATOM 668 OD1 ASN A 46 -8.139 7.948 0.274 1.00 1.00 O ATOM 669 ND2 ASN A 46 -9.067 6.069 -0.422 1.00 1.00 N ATOM 0 H ASN A 46 -5.102 7.778 0.361 1.00 1.00 H new ATOM 0 HA ASN A 46 -6.733 6.857 2.618 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -6.286 5.626 -0.096 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -7.329 4.993 1.162 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -9.861 6.575 -0.815 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -9.024 5.053 -0.495 1.00 1.00 H new ATOM 676 N GLY A 47 -5.363 4.437 2.686 1.00 1.00 N ATOM 677 CA GLY A 47 -4.525 3.425 3.322 1.00 1.00 C ATOM 678 C GLY A 47 -3.351 2.886 2.503 1.00 1.00 C ATOM 679 O GLY A 47 -2.469 2.277 3.101 1.00 1.00 O ATOM 0 H GLY A 47 -6.322 4.120 2.545 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -4.129 3.844 4.247 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -5.160 2.584 3.599 1.00 1.00 H new ATOM 683 N ASN A 48 -3.301 3.072 1.179 1.00 1.00 N ATOM 684 CA ASN A 48 -2.130 2.668 0.397 1.00 1.00 C ATOM 685 C ASN A 48 -1.158 3.842 0.370 1.00 1.00 C ATOM 686 O ASN A 48 -0.999 4.528 -0.644 1.00 1.00 O ATOM 687 CB ASN A 48 -2.490 2.137 -0.998 1.00 1.00 C ATOM 688 CG ASN A 48 -1.273 1.525 -1.700 1.00 1.00 C ATOM 689 OD1 ASN A 48 -0.198 1.358 -1.133 1.00 1.00 O ATOM 690 ND2 ASN A 48 -1.414 1.153 -2.956 1.00 1.00 N ATOM 0 H ASN A 48 -4.051 3.496 0.632 1.00 1.00 H new ATOM 0 HA ASN A 48 -1.648 1.815 0.875 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -3.276 1.387 -0.911 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -2.891 2.949 -1.605 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -0.631 0.728 -3.453 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -2.306 1.290 -3.431 1.00 1.00 H new ATOM 697 N ASN A 49 -0.576 4.126 1.533 1.00 1.00 N ATOM 698 CA ASN A 49 0.409 5.170 1.741 1.00 1.00 C ATOM 699 C ASN A 49 1.316 4.641 2.845 1.00 1.00 C ATOM 700 O ASN A 49 0.896 4.524 3.996 1.00 1.00 O ATOM 701 CB ASN A 49 -0.328 6.455 2.156 1.00 1.00 C ATOM 702 CG ASN A 49 0.582 7.670 2.234 1.00 1.00 C ATOM 703 OD1 ASN A 49 1.401 7.817 3.137 1.00 1.00 O ATOM 704 ND2 ASN A 49 0.448 8.582 1.283 1.00 1.00 N ATOM 0 H ASN A 49 -0.790 3.611 2.387 1.00 1.00 H new ATOM 0 HA ASN A 49 0.995 5.411 0.854 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -1.128 6.654 1.443 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -0.798 6.299 3.127 1.00 1.00 H new ATOM 0 HD21 ASN A 49 1.029 9.420 1.294 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -0.237 8.446 0.539 1.00 1.00 H new ATOM 711 N PHE A 50 2.574 4.361 2.512 1.00 1.00 N ATOM 712 CA PHE A 50 3.530 3.723 3.405 1.00 1.00 C ATOM 713 C PHE A 50 4.764 4.578 3.550 1.00 1.00 C ATOM 714 O PHE A 50 5.138 5.340 2.656 1.00 1.00 O ATOM 715 CB PHE A 50 3.848 2.308 2.888 1.00 1.00 C ATOM 716 CG PHE A 50 2.613 1.440 3.007 1.00 1.00 C ATOM 717 CD1 PHE A 50 2.200 1.000 4.278 1.00 1.00 C ATOM 718 CD2 PHE A 50 1.786 1.224 1.889 1.00 1.00 C ATOM 719 CE1 PHE A 50 0.953 0.378 4.440 1.00 1.00 C ATOM 720 CE2 PHE A 50 0.543 0.593 2.054 1.00 1.00 C ATOM 721 CZ PHE A 50 0.113 0.195 3.331 1.00 1.00 C ATOM 0 H PHE A 50 2.962 4.577 1.594 1.00 1.00 H new ATOM 0 HA PHE A 50 3.100 3.622 4.402 1.00 1.00 H new ATOM 0 HB2 PHE A 50 4.175 2.353 1.849 1.00 1.00 H new ATOM 0 HB3 PHE A 50 4.667 1.875 3.462 1.00 1.00 H new ATOM 0 HD1 PHE A 50 2.845 1.142 5.132 1.00 1.00 H new ATOM 0 HD2 PHE A 50 2.106 1.542 0.908 1.00 1.00 H new ATOM 0 HE1 PHE A 50 0.640 0.040 5.417 1.00 1.00 H new ATOM 0 HE2 PHE A 50 -0.086 0.413 1.195 1.00 1.00 H new ATOM 0 HZ PHE A 50 -0.862 -0.251 3.459 1.00 1.00 H new ATOM 731 N HIS A 51 5.411 4.449 4.701 1.00 1.00 N ATOM 732 CA HIS A 51 6.607 5.215 5.016 1.00 1.00 C ATOM 733 C HIS A 51 7.865 4.436 4.655 1.00 1.00 C ATOM 734 O HIS A 51 8.946 5.018 4.684 1.00 1.00 O ATOM 735 CB HIS A 51 6.618 5.543 6.512 1.00 1.00 C ATOM 736 CG HIS A 51 5.624 6.618 6.896 1.00 1.00 C ATOM 737 ND1 HIS A 51 5.918 7.956 7.096 1.00 1.00 N ATOM 738 CD2 HIS A 51 4.282 6.436 7.105 1.00 1.00 C ATOM 739 CE1 HIS A 51 4.769 8.573 7.440 1.00 1.00 C ATOM 740 NE2 HIS A 51 3.761 7.673 7.442 1.00 1.00 N ATOM 0 H HIS A 51 5.121 3.810 5.441 1.00 1.00 H new ATOM 0 HA HIS A 51 6.595 6.135 4.432 1.00 1.00 H new ATOM 0 HB2 HIS A 51 6.399 4.637 7.077 1.00 1.00 H new ATOM 0 HB3 HIS A 51 7.619 5.864 6.799 1.00 1.00 H new ATOM 0 HD2 HIS A 51 3.737 5.507 7.023 1.00 1.00 H new ATOM 0 HE1 HIS A 51 4.670 9.622 7.677 1.00 1.00 H new ATOM 0 HE2 HIS A 51 2.784 7.871 7.655 1.00 1.00 H new ATOM 749 N SER A 52 7.743 3.168 4.278 1.00 1.00 N ATOM 750 CA SER A 52 8.894 2.314 4.052 1.00 1.00 C ATOM 751 C SER A 52 8.578 1.238 3.026 1.00 1.00 C ATOM 752 O SER A 52 7.418 0.984 2.703 1.00 1.00 O ATOM 753 CB SER A 52 9.310 1.714 5.412 1.00 1.00 C ATOM 754 OG SER A 52 8.162 1.387 6.176 1.00 1.00 O ATOM 0 H SER A 52 6.846 2.709 4.122 1.00 1.00 H new ATOM 0 HA SER A 52 9.724 2.890 3.642 1.00 1.00 H new ATOM 0 HB2 SER A 52 9.916 0.822 5.254 1.00 1.00 H new ATOM 0 HB3 SER A 52 9.928 2.427 5.958 1.00 1.00 H new ATOM 0 HG SER A 52 8.408 0.753 6.881 1.00 1.00 H new ATOM 760 N ARG A 53 9.640 0.615 2.513 1.00 1.00 N ATOM 761 CA ARG A 53 9.558 -0.530 1.619 1.00 1.00 C ATOM 762 C ARG A 53 8.874 -1.677 2.361 1.00 1.00 C ATOM 763 O ARG A 53 7.887 -2.193 1.867 1.00 1.00 O ATOM 764 CB ARG A 53 10.959 -0.864 1.109 1.00 1.00 C ATOM 765 CG ARG A 53 11.011 -2.135 0.266 1.00 1.00 C ATOM 766 CD ARG A 53 10.090 -2.192 -0.962 1.00 1.00 C ATOM 767 NE ARG A 53 10.217 -3.516 -1.579 1.00 1.00 N ATOM 768 CZ ARG A 53 10.232 -3.909 -2.854 1.00 1.00 C ATOM 769 NH1 ARG A 53 10.082 -3.052 -3.860 1.00 1.00 N ATOM 770 NH2 ARG A 53 10.388 -5.191 -3.137 1.00 1.00 N ATOM 0 H ARG A 53 10.598 0.902 2.714 1.00 1.00 H new ATOM 0 HA ARG A 53 8.953 -0.320 0.737 1.00 1.00 H new ATOM 0 HB2 ARG A 53 11.330 -0.028 0.516 1.00 1.00 H new ATOM 0 HB3 ARG A 53 11.631 -0.974 1.960 1.00 1.00 H new ATOM 0 HG2 ARG A 53 12.037 -2.276 -0.073 1.00 1.00 H new ATOM 0 HG3 ARG A 53 10.770 -2.980 0.911 1.00 1.00 H new ATOM 0 HD2 ARG A 53 9.056 -2.009 -0.669 1.00 1.00 H new ATOM 0 HD3 ARG A 53 10.362 -1.414 -1.676 1.00 1.00 H new ATOM 0 HE ARG A 53 10.312 -4.279 -0.909 1.00 1.00 H new ATOM 0 HH11 ARG A 53 9.950 -2.059 -3.669 1.00 1.00 H new ATOM 0 HH12 ARG A 53 10.099 -3.388 -4.823 1.00 1.00 H new ATOM 0 HH21 ARG A 53 10.496 -5.870 -2.384 1.00 1.00 H new ATOM 0 HH22 ARG A 53 10.401 -5.501 -4.109 1.00 1.00 H new ATOM 784 N GLU A 54 9.374 -1.984 3.555 1.00 1.00 N ATOM 785 CA GLU A 54 8.875 -2.939 4.541 1.00 1.00 C ATOM 786 C GLU A 54 7.355 -2.887 4.713 1.00 1.00 C ATOM 787 O GLU A 54 6.660 -3.821 4.323 1.00 1.00 O ATOM 788 CB GLU A 54 9.663 -2.589 5.820 1.00 1.00 C ATOM 789 CG GLU A 54 9.117 -2.995 7.201 1.00 1.00 C ATOM 790 CD GLU A 54 8.822 -1.732 8.031 1.00 1.00 C ATOM 791 OE1 GLU A 54 8.265 -0.768 7.445 1.00 1.00 O ATOM 792 OE2 GLU A 54 9.223 -1.679 9.209 1.00 1.00 O ATOM 0 H GLU A 54 10.222 -1.525 3.889 1.00 1.00 H new ATOM 0 HA GLU A 54 9.034 -3.974 4.239 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.654 -3.033 5.721 1.00 1.00 H new ATOM 0 HB3 GLU A 54 9.798 -1.507 5.831 1.00 1.00 H new ATOM 0 HG2 GLU A 54 8.209 -3.586 7.085 1.00 1.00 H new ATOM 0 HG3 GLU A 54 9.842 -3.622 7.720 1.00 1.00 H new ATOM 799 N SER A 55 6.839 -1.780 5.239 1.00 1.00 N ATOM 800 CA SER A 55 5.406 -1.664 5.532 1.00 1.00 C ATOM 801 C SER A 55 4.548 -1.841 4.268 1.00 1.00 C ATOM 802 O SER A 55 3.455 -2.407 4.296 1.00 1.00 O ATOM 803 CB SER A 55 5.111 -0.343 6.266 1.00 1.00 C ATOM 804 OG SER A 55 5.603 0.820 5.611 1.00 1.00 O ATOM 0 H SER A 55 7.386 -0.951 5.472 1.00 1.00 H new ATOM 0 HA SER A 55 5.127 -2.478 6.201 1.00 1.00 H new ATOM 0 HB2 SER A 55 4.033 -0.245 6.391 1.00 1.00 H new ATOM 0 HB3 SER A 55 5.545 -0.393 7.265 1.00 1.00 H new ATOM 0 HG SER A 55 6.576 0.870 5.720 1.00 1.00 H new ATOM 810 N CYS A 56 5.069 -1.375 3.136 1.00 1.00 N ATOM 811 CA CYS A 56 4.415 -1.513 1.855 1.00 1.00 C ATOM 812 C CYS A 56 4.399 -2.971 1.404 1.00 1.00 C ATOM 813 O CYS A 56 3.399 -3.446 0.878 1.00 1.00 O ATOM 814 CB CYS A 56 5.180 -0.656 0.861 1.00 1.00 C ATOM 815 SG CYS A 56 4.208 -0.225 -0.583 1.00 1.00 S ATOM 0 H CYS A 56 5.964 -0.888 3.091 1.00 1.00 H new ATOM 0 HA CYS A 56 3.377 -1.188 1.924 1.00 1.00 H new ATOM 0 HB2 CYS A 56 5.511 0.257 1.356 1.00 1.00 H new ATOM 0 HB3 CYS A 56 6.076 -1.189 0.543 1.00 1.00 H new ATOM 820 N GLU A 57 5.516 -3.671 1.575 1.00 1.00 N ATOM 821 CA GLU A 57 5.576 -5.099 1.288 1.00 1.00 C ATOM 822 C GLU A 57 4.548 -5.856 2.124 1.00 1.00 C ATOM 823 O GLU A 57 3.935 -6.768 1.581 1.00 1.00 O ATOM 824 CB GLU A 57 7.001 -5.668 1.346 1.00 1.00 C ATOM 825 CG GLU A 57 7.685 -5.335 0.012 1.00 1.00 C ATOM 826 CD GLU A 57 9.105 -5.879 -0.122 1.00 1.00 C ATOM 827 OE1 GLU A 57 10.024 -5.317 0.512 1.00 1.00 O ATOM 828 OE2 GLU A 57 9.354 -6.619 -1.100 1.00 1.00 O ATOM 0 H GLU A 57 6.392 -3.272 1.911 1.00 1.00 H new ATOM 0 HA GLU A 57 5.292 -5.249 0.246 1.00 1.00 H new ATOM 0 HB2 GLU A 57 7.554 -5.234 2.179 1.00 1.00 H new ATOM 0 HB3 GLU A 57 6.977 -6.746 1.506 1.00 1.00 H new ATOM 0 HG2 GLU A 57 7.079 -5.732 -0.802 1.00 1.00 H new ATOM 0 HG3 GLU A 57 7.711 -4.252 -0.109 1.00 1.00 H new ATOM 835 N ASP A 58 4.303 -5.469 3.385 1.00 1.00 N ATOM 836 CA ASP A 58 3.213 -6.092 4.152 1.00 1.00 C ATOM 837 C ASP A 58 1.879 -5.754 3.475 1.00 1.00 C ATOM 838 O ASP A 58 1.014 -6.622 3.348 1.00 1.00 O ATOM 839 CB ASP A 58 3.163 -5.649 5.622 1.00 1.00 C ATOM 840 CG ASP A 58 1.882 -6.182 6.292 1.00 1.00 C ATOM 841 OD1 ASP A 58 0.836 -5.493 6.218 1.00 1.00 O ATOM 842 OD2 ASP A 58 1.920 -7.300 6.847 1.00 1.00 O ATOM 0 H ASP A 58 4.827 -4.750 3.884 1.00 1.00 H new ATOM 0 HA ASP A 58 3.399 -7.166 4.159 1.00 1.00 H new ATOM 0 HB2 ASP A 58 4.041 -6.019 6.152 1.00 1.00 H new ATOM 0 HB3 ASP A 58 3.189 -4.561 5.683 1.00 1.00 H new ATOM 847 N ALA A 59 1.718 -4.510 2.996 1.00 1.00 N ATOM 848 CA ALA A 59 0.546 -4.086 2.233 1.00 1.00 C ATOM 849 C ALA A 59 0.272 -5.005 1.038 1.00 1.00 C ATOM 850 O ALA A 59 -0.901 -5.184 0.717 1.00 1.00 O ATOM 851 CB ALA A 59 0.642 -2.625 1.795 1.00 1.00 C ATOM 0 H ALA A 59 2.406 -3.769 3.131 1.00 1.00 H new ATOM 0 HA ALA A 59 -0.305 -4.168 2.909 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -0.251 -2.355 1.231 1.00 1.00 H new ATOM 0 HB2 ALA A 59 0.723 -1.986 2.674 1.00 1.00 H new ATOM 0 HB3 ALA A 59 1.522 -2.491 1.166 1.00 1.00 H new ATOM 857 N CYS A 60 1.323 -5.549 0.411 1.00 1.00 N ATOM 858 CA CYS A 60 1.474 -6.529 -0.642 1.00 1.00 C ATOM 859 C CYS A 60 2.849 -6.523 -1.323 1.00 1.00 C ATOM 860 O CYS A 60 3.510 -5.483 -1.347 1.00 1.00 O ATOM 861 CB CYS A 60 0.347 -6.501 -1.651 1.00 1.00 C ATOM 862 SG CYS A 60 -1.191 -7.379 -1.269 1.00 1.00 S ATOM 0 H CYS A 60 2.252 -5.241 0.699 1.00 1.00 H new ATOM 0 HA CYS A 60 1.410 -7.484 -0.120 1.00 1.00 H new ATOM 0 HB2 CYS A 60 0.094 -5.457 -1.834 1.00 1.00 H new ATOM 0 HB3 CYS A 60 0.733 -6.904 -2.587 1.00 1.00 H new ATOM 867 N PRO A 61 3.254 -7.609 -2.022 1.00 1.00 N ATOM 868 CA PRO A 61 2.492 -8.824 -2.343 1.00 1.00 C ATOM 869 C PRO A 61 2.408 -9.829 -1.182 1.00 1.00 C ATOM 870 O PRO A 61 3.344 -10.586 -0.932 1.00 1.00 O ATOM 871 CB PRO A 61 3.202 -9.411 -3.568 1.00 1.00 C ATOM 872 CG PRO A 61 4.664 -9.019 -3.353 1.00 1.00 C ATOM 873 CD PRO A 61 4.561 -7.660 -2.663 1.00 1.00 C ATOM 0 HA PRO A 61 1.446 -8.587 -2.539 1.00 1.00 H new ATOM 0 HB2 PRO A 61 3.080 -10.493 -3.623 1.00 1.00 H new ATOM 0 HB3 PRO A 61 2.808 -8.998 -4.497 1.00 1.00 H new ATOM 0 HG2 PRO A 61 5.189 -9.746 -2.734 1.00 1.00 H new ATOM 0 HG3 PRO A 61 5.206 -8.952 -4.296 1.00 1.00 H new ATOM 0 HD2 PRO A 61 5.357 -7.539 -1.928 1.00 1.00 H new ATOM 0 HD3 PRO A 61 4.669 -6.851 -3.385 1.00 1.00 H new