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 175:sc= 2.34 USER MOD Set 1.2: A 55 SER OG : rot -93:sc= 1.23 USER MOD Set 2.1: A 29 SER OG : rot 172:sc= 1.11 USER MOD Set 2.2: A 36 HIS : no HE2:sc= 1.94 K(o=3.1,f=-8.7!) 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=-0.00483 USER MOD Single : A 33 GLN : amide:sc= 0.996 K(o=1,f=0) USER MOD Single : A 34 GLN : amide:sc= 0.651 K(o=0.65,f=-7.7!) USER MOD Single : A 40 TYR OH : rot -40:sc= 1.23 USER MOD Single : A 46 ASN : amide:sc= -0.509 K(o=-0.51,f=-2!) USER MOD Single : A 48 ASN : amide:sc= 1.89 K(o=1.9,f=-7.4!) USER MOD Single : A 49 ASN : amide:sc= 1.46 K(o=1.5,f=-7.2!) USER MOD Single : A 51 HIS : no HD1:sc= -0.0346 X(o=-0.035,f=0) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -5.965 -1.371 0.786 1.00 1.00 N ATOM 115 CA ALA A 9 -5.020 -0.434 0.208 1.00 1.00 C ATOM 116 C ALA A 9 -4.259 -1.068 -0.968 1.00 1.00 C ATOM 117 O ALA A 9 -3.975 -0.384 -1.945 1.00 1.00 O ATOM 118 CB ALA A 9 -4.039 -0.016 1.309 1.00 1.00 C ATOM 0 HA ALA A 9 -5.554 0.433 -0.180 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -3.315 0.690 0.902 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -4.587 0.456 2.125 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -3.516 -0.896 1.684 1.00 1.00 H new ATOM 124 N CYS A 10 -3.949 -2.365 -0.904 1.00 1.00 N ATOM 125 CA CYS A 10 -3.274 -3.120 -1.959 1.00 1.00 C ATOM 126 C CYS A 10 -4.106 -3.165 -3.256 1.00 1.00 C ATOM 127 O CYS A 10 -3.552 -3.372 -4.336 1.00 1.00 O ATOM 128 CB CYS A 10 -2.948 -4.518 -1.396 1.00 1.00 C ATOM 129 SG CYS A 10 -2.300 -5.804 -2.497 1.00 1.00 S ATOM 0 H CYS A 10 -4.169 -2.937 -0.088 1.00 1.00 H new ATOM 0 HA CYS A 10 -2.346 -2.627 -2.247 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.225 -4.384 -0.592 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -3.860 -4.907 -0.943 1.00 1.00 H new ATOM 134 N VAL A 11 -5.422 -2.946 -3.187 1.00 1.00 N ATOM 135 CA VAL A 11 -6.294 -2.909 -4.358 1.00 1.00 C ATOM 136 C VAL A 11 -6.518 -1.455 -4.829 1.00 1.00 C ATOM 137 O VAL A 11 -7.089 -1.236 -5.897 1.00 1.00 O ATOM 138 CB VAL A 11 -7.591 -3.688 -4.009 1.00 1.00 C ATOM 139 CG1 VAL A 11 -8.591 -3.798 -5.171 1.00 1.00 C ATOM 140 CG2 VAL A 11 -7.267 -5.133 -3.574 1.00 1.00 C ATOM 0 H VAL A 11 -5.914 -2.788 -2.307 1.00 1.00 H new ATOM 0 HA VAL A 11 -5.838 -3.402 -5.217 1.00 1.00 H new ATOM 0 HB VAL A 11 -8.044 -3.107 -3.206 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -9.468 -4.356 -4.844 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -8.893 -2.799 -5.487 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -8.122 -4.317 -6.007 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -8.192 -5.657 -3.335 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -6.756 -5.651 -4.385 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -6.624 -5.113 -2.694 1.00 1.00 H new ATOM 150 N LEU A 12 -6.055 -0.443 -4.082 1.00 1.00 N ATOM 151 CA LEU A 12 -6.319 0.966 -4.350 1.00 1.00 C ATOM 152 C LEU A 12 -5.070 1.657 -4.911 1.00 1.00 C ATOM 153 O LEU A 12 -3.954 1.298 -4.541 1.00 1.00 O ATOM 154 CB LEU A 12 -6.854 1.564 -3.040 1.00 1.00 C ATOM 155 CG LEU A 12 -6.986 3.086 -2.914 1.00 1.00 C ATOM 156 CD1 LEU A 12 -8.394 3.566 -3.309 1.00 1.00 C ATOM 157 CD2 LEU A 12 -6.742 3.514 -1.471 1.00 1.00 C ATOM 0 H LEU A 12 -5.474 -0.591 -3.257 1.00 1.00 H new ATOM 0 HA LEU A 12 -7.069 1.112 -5.127 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -7.839 1.133 -2.860 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -6.205 1.223 -2.234 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.248 3.528 -3.584 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -8.451 4.650 -3.207 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.597 3.287 -4.343 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -9.133 3.101 -2.657 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -6.838 4.597 -1.391 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -7.475 3.036 -0.821 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -5.739 3.215 -1.168 1.00 1.00 H new ATOM 169 N PRO A 13 -5.216 2.655 -5.800 1.00 1.00 N ATOM 170 CA PRO A 13 -4.089 3.437 -6.283 1.00 1.00 C ATOM 171 C PRO A 13 -3.430 4.252 -5.161 1.00 1.00 C ATOM 172 O PRO A 13 -4.037 4.550 -4.132 1.00 1.00 O ATOM 173 CB PRO A 13 -4.631 4.338 -7.399 1.00 1.00 C ATOM 174 CG PRO A 13 -6.153 4.146 -7.421 1.00 1.00 C ATOM 175 CD PRO A 13 -6.477 3.123 -6.336 1.00 1.00 C ATOM 0 HA PRO A 13 -3.302 2.784 -6.660 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -4.375 5.381 -7.213 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -4.193 4.069 -8.360 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -6.666 5.089 -7.231 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -6.485 3.794 -8.398 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -7.085 3.573 -5.552 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -7.052 2.294 -6.748 1.00 1.00 H new ATOM 183 N ALA A 14 -2.180 4.656 -5.392 1.00 1.00 N ATOM 184 CA ALA A 14 -1.417 5.506 -4.489 1.00 1.00 C ATOM 185 C ALA A 14 -2.042 6.904 -4.478 1.00 1.00 C ATOM 186 O ALA A 14 -2.024 7.578 -5.510 1.00 1.00 O ATOM 187 CB ALA A 14 0.033 5.556 -4.984 1.00 1.00 C ATOM 0 H ALA A 14 -1.663 4.394 -6.231 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.432 5.113 -3.472 1.00 1.00 H new ATOM 0 HB1 ALA A 14 0.622 6.189 -4.320 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.450 4.549 -4.991 1.00 1.00 H new ATOM 0 HB3 ALA A 14 0.059 5.966 -5.994 1.00 1.00 H new ATOM 193 N VAL A 15 -2.607 7.349 -3.353 1.00 1.00 N ATOM 194 CA VAL A 15 -3.199 8.683 -3.280 1.00 1.00 C ATOM 195 C VAL A 15 -2.101 9.669 -2.907 1.00 1.00 C ATOM 196 O VAL A 15 -1.422 9.530 -1.891 1.00 1.00 O ATOM 197 CB VAL A 15 -4.371 8.770 -2.299 1.00 1.00 C ATOM 198 CG1 VAL A 15 -5.117 10.109 -2.419 1.00 1.00 C ATOM 199 CG2 VAL A 15 -5.384 7.642 -2.528 1.00 1.00 C ATOM 0 H VAL A 15 -2.666 6.810 -2.489 1.00 1.00 H new ATOM 0 HA VAL A 15 -3.620 8.926 -4.256 1.00 1.00 H new ATOM 0 HB VAL A 15 -3.935 8.680 -1.304 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -5.941 10.131 -1.706 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -4.431 10.928 -2.206 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -5.509 10.218 -3.430 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -6.202 7.737 -1.813 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -5.779 7.708 -3.542 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -4.893 6.679 -2.392 1.00 1.00 H new ATOM 209 N GLN A 16 -1.956 10.669 -3.763 1.00 1.00 N ATOM 210 CA GLN A 16 -0.959 11.732 -3.669 1.00 1.00 C ATOM 211 C GLN A 16 -1.462 12.901 -2.819 1.00 1.00 C ATOM 212 O GLN A 16 -0.655 13.608 -2.223 1.00 1.00 O ATOM 213 CB GLN A 16 -0.570 12.212 -5.077 1.00 1.00 C ATOM 214 CG GLN A 16 -0.137 11.063 -6.005 1.00 1.00 C ATOM 215 CD GLN A 16 0.487 11.583 -7.296 1.00 1.00 C ATOM 216 OE1 GLN A 16 -0.129 11.574 -8.352 1.00 1.00 O ATOM 217 NE2 GLN A 16 1.726 12.042 -7.242 1.00 1.00 N ATOM 0 H GLN A 16 -2.557 10.769 -4.581 1.00 1.00 H new ATOM 0 HA GLN A 16 -0.076 11.327 -3.175 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -1.416 12.734 -5.524 1.00 1.00 H new ATOM 0 HB3 GLN A 16 0.243 12.934 -4.997 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.579 10.426 -5.486 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -1.001 10.442 -6.243 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.231 12.045 -6.356 1.00 1.00 H new ATOM 0 HE22 GLN A 16 2.177 12.393 -8.087 1.00 1.00 H new ATOM 226 N GLY A 17 -2.781 13.063 -2.718 1.00 1.00 N ATOM 227 CA GLY A 17 -3.428 14.146 -1.998 1.00 1.00 C ATOM 228 C GLY A 17 -3.468 15.432 -2.834 1.00 1.00 C ATOM 229 O GLY A 17 -2.863 15.492 -3.904 1.00 1.00 O ATOM 0 H GLY A 17 -3.445 12.421 -3.151 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -4.443 13.852 -1.732 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -2.896 14.333 -1.065 1.00 1.00 H new ATOM 233 N PRO A 18 -4.190 16.470 -2.378 1.00 1.00 N ATOM 234 CA PRO A 18 -4.407 17.697 -3.149 1.00 1.00 C ATOM 235 C PRO A 18 -3.242 18.706 -3.135 1.00 1.00 C ATOM 236 O PRO A 18 -3.332 19.738 -3.809 1.00 1.00 O ATOM 237 CB PRO A 18 -5.670 18.310 -2.529 1.00 1.00 C ATOM 238 CG PRO A 18 -5.627 17.848 -1.073 1.00 1.00 C ATOM 239 CD PRO A 18 -5.033 16.446 -1.189 1.00 1.00 C ATOM 0 HA PRO A 18 -4.498 17.453 -4.207 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -5.664 19.397 -2.603 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -6.572 17.961 -3.032 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -5.008 18.501 -0.458 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -6.619 17.832 -0.623 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -4.452 16.193 -0.302 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -5.818 15.695 -1.281 1.00 1.00 H new ATOM 247 N CYS A 19 -2.184 18.494 -2.349 1.00 1.00 N ATOM 248 CA CYS A 19 -1.098 19.461 -2.178 1.00 1.00 C ATOM 249 C CYS A 19 -0.164 19.541 -3.391 1.00 1.00 C ATOM 250 O CYS A 19 -0.392 18.920 -4.425 1.00 1.00 O ATOM 251 CB CYS A 19 -0.333 19.167 -0.882 1.00 1.00 C ATOM 252 SG CYS A 19 -1.353 19.433 0.578 1.00 1.00 S ATOM 0 H CYS A 19 -2.056 17.638 -1.809 1.00 1.00 H new ATOM 0 HA CYS A 19 -1.551 20.449 -2.100 1.00 1.00 H new ATOM 0 HB2 CYS A 19 0.020 18.136 -0.895 1.00 1.00 H new ATOM 0 HB3 CYS A 19 0.549 19.805 -0.829 1.00 1.00 H new ATOM 257 N ARG A 20 0.867 20.387 -3.280 1.00 1.00 N ATOM 258 CA ARG A 20 1.947 20.532 -4.260 1.00 1.00 C ATOM 259 C ARG A 20 3.345 20.458 -3.635 1.00 1.00 C ATOM 260 O ARG A 20 4.343 20.724 -4.296 1.00 1.00 O ATOM 261 CB ARG A 20 1.733 21.773 -5.127 1.00 1.00 C ATOM 262 CG ARG A 20 0.737 21.529 -6.282 1.00 1.00 C ATOM 263 CD ARG A 20 -0.517 22.408 -6.248 1.00 1.00 C ATOM 264 NE ARG A 20 -1.453 22.053 -5.161 1.00 1.00 N ATOM 265 CZ ARG A 20 -2.090 22.900 -4.340 1.00 1.00 C ATOM 266 NH1 ARG A 20 -1.813 24.204 -4.346 1.00 1.00 N ATOM 267 NH2 ARG A 20 -3.009 22.441 -3.500 1.00 1.00 N ATOM 0 H ARG A 20 0.975 21.009 -2.479 1.00 1.00 H new ATOM 0 HA ARG A 20 1.902 19.668 -4.922 1.00 1.00 H new ATOM 0 HB2 ARG A 20 1.367 22.588 -4.503 1.00 1.00 H new ATOM 0 HB3 ARG A 20 2.690 22.092 -5.539 1.00 1.00 H new ATOM 0 HG2 ARG A 20 1.253 21.693 -7.228 1.00 1.00 H new ATOM 0 HG3 ARG A 20 0.431 20.483 -6.263 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -0.218 23.450 -6.134 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -1.034 22.327 -7.204 1.00 1.00 H new ATOM 0 HE ARG A 20 -1.633 21.059 -5.021 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -1.106 24.572 -4.982 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -2.308 24.833 -3.714 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -3.230 21.445 -3.480 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -3.495 23.084 -2.875 1.00 1.00 H new ATOM 281 N GLY A 21 3.396 20.199 -2.335 1.00 1.00 N ATOM 282 CA GLY A 21 4.640 19.944 -1.618 1.00 1.00 C ATOM 283 C GLY A 21 4.843 18.445 -1.863 1.00 1.00 C ATOM 284 O GLY A 21 3.840 17.743 -2.009 1.00 1.00 O ATOM 0 H GLY A 21 2.567 20.159 -1.742 1.00 1.00 H new ATOM 0 HA2 GLY A 21 5.466 20.538 -2.009 1.00 1.00 H new ATOM 0 HA3 GLY A 21 4.555 20.177 -0.557 1.00 1.00 H new ATOM 288 N TRP A 22 6.069 17.921 -1.838 1.00 1.00 N ATOM 289 CA TRP A 22 6.316 16.533 -2.211 1.00 1.00 C ATOM 290 C TRP A 22 7.043 15.769 -1.108 1.00 1.00 C ATOM 291 O TRP A 22 8.243 15.925 -0.902 1.00 1.00 O ATOM 292 CB TRP A 22 7.034 16.506 -3.566 1.00 1.00 C ATOM 293 CG TRP A 22 6.341 17.240 -4.692 1.00 1.00 C ATOM 294 CD1 TRP A 22 6.951 18.128 -5.509 1.00 1.00 C ATOM 295 CD2 TRP A 22 4.936 17.215 -5.127 1.00 1.00 C ATOM 296 NE1 TRP A 22 6.040 18.651 -6.403 1.00 1.00 N ATOM 297 CE2 TRP A 22 4.781 18.125 -6.217 1.00 1.00 C ATOM 298 CE3 TRP A 22 3.762 16.541 -4.713 1.00 1.00 C ATOM 299 CZ2 TRP A 22 3.548 18.346 -6.856 1.00 1.00 C ATOM 300 CZ3 TRP A 22 2.524 16.743 -5.350 1.00 1.00 C ATOM 301 CH2 TRP A 22 2.415 17.637 -6.427 1.00 1.00 C ATOM 0 H TRP A 22 6.904 18.438 -1.563 1.00 1.00 H new ATOM 0 HA TRP A 22 5.370 16.004 -2.327 1.00 1.00 H new ATOM 0 HB2 TRP A 22 8.029 16.932 -3.437 1.00 1.00 H new ATOM 0 HB3 TRP A 22 7.169 15.466 -3.864 1.00 1.00 H new ATOM 0 HD1 TRP A 22 7.998 18.389 -5.468 1.00 1.00 H new ATOM 0 HE1 TRP A 22 6.271 19.343 -7.115 1.00 1.00 H new ATOM 0 HE3 TRP A 22 3.818 15.851 -3.884 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 3.474 19.054 -7.668 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 1.651 16.207 -5.008 1.00 1.00 H new ATOM 0 HH2 TRP A 22 1.466 17.778 -6.922 1.00 1.00 H new ATOM 312 N GLU A 23 6.265 14.961 -0.403 1.00 1.00 N ATOM 313 CA GLU A 23 6.622 14.004 0.633 1.00 1.00 C ATOM 314 C GLU A 23 6.772 12.625 -0.048 1.00 1.00 C ATOM 315 O GLU A 23 5.796 12.132 -0.624 1.00 1.00 O ATOM 316 CB GLU A 23 5.487 14.033 1.681 1.00 1.00 C ATOM 317 CG GLU A 23 5.437 12.868 2.680 1.00 1.00 C ATOM 318 CD GLU A 23 6.529 12.806 3.742 1.00 1.00 C ATOM 319 OE1 GLU A 23 7.595 13.421 3.555 1.00 1.00 O ATOM 320 OE2 GLU A 23 6.252 12.091 4.739 1.00 1.00 O ATOM 0 H GLU A 23 5.257 14.961 -0.561 1.00 1.00 H new ATOM 0 HA GLU A 23 7.561 14.233 1.137 1.00 1.00 H new ATOM 0 HB2 GLU A 23 5.570 14.962 2.246 1.00 1.00 H new ATOM 0 HB3 GLU A 23 4.535 14.067 1.150 1.00 1.00 H new ATOM 0 HG2 GLU A 23 4.474 12.902 3.189 1.00 1.00 H new ATOM 0 HG3 GLU A 23 5.465 11.937 2.113 1.00 1.00 H new ATOM 327 N PRO A 24 7.957 11.987 -0.052 1.00 1.00 N ATOM 328 CA PRO A 24 8.139 10.635 -0.579 1.00 1.00 C ATOM 329 C PRO A 24 7.463 9.617 0.342 1.00 1.00 C ATOM 330 O PRO A 24 7.713 9.571 1.547 1.00 1.00 O ATOM 331 CB PRO A 24 9.654 10.435 -0.648 1.00 1.00 C ATOM 332 CG PRO A 24 10.191 11.326 0.473 1.00 1.00 C ATOM 333 CD PRO A 24 9.203 12.491 0.509 1.00 1.00 C ATOM 0 HA PRO A 24 7.685 10.498 -1.560 1.00 1.00 H new ATOM 0 HB2 PRO A 24 9.927 9.391 -0.495 1.00 1.00 H new ATOM 0 HB3 PRO A 24 10.053 10.730 -1.619 1.00 1.00 H new ATOM 0 HG2 PRO A 24 10.222 10.797 1.426 1.00 1.00 H new ATOM 0 HG3 PRO A 24 11.205 11.666 0.264 1.00 1.00 H new ATOM 0 HD2 PRO A 24 9.055 12.844 1.530 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.577 13.336 -0.070 1.00 1.00 H new ATOM 341 N ARG A 25 6.624 8.756 -0.230 1.00 1.00 N ATOM 342 CA ARG A 25 5.981 7.646 0.474 1.00 1.00 C ATOM 343 C ARG A 25 6.147 6.379 -0.336 1.00 1.00 C ATOM 344 O ARG A 25 6.741 6.409 -1.410 1.00 1.00 O ATOM 345 CB ARG A 25 4.503 7.982 0.741 1.00 1.00 C ATOM 346 CG ARG A 25 4.337 9.107 1.763 1.00 1.00 C ATOM 347 CD ARG A 25 4.785 8.684 3.165 1.00 1.00 C ATOM 348 NE ARG A 25 4.709 9.798 4.124 1.00 1.00 N ATOM 349 CZ ARG A 25 3.665 10.207 4.850 1.00 1.00 C ATOM 350 NH1 ARG A 25 2.494 9.575 4.807 1.00 1.00 N ATOM 351 NH2 ARG A 25 3.821 11.275 5.621 1.00 1.00 N ATOM 0 H ARG A 25 6.366 8.811 -1.215 1.00 1.00 H new ATOM 0 HA ARG A 25 6.454 7.486 1.443 1.00 1.00 H new ATOM 0 HB2 ARG A 25 4.024 8.271 -0.195 1.00 1.00 H new ATOM 0 HB3 ARG A 25 3.989 7.090 1.100 1.00 1.00 H new ATOM 0 HG2 ARG A 25 4.916 9.974 1.444 1.00 1.00 H new ATOM 0 HG3 ARG A 25 3.292 9.416 1.795 1.00 1.00 H new ATOM 0 HD2 ARG A 25 4.160 7.862 3.513 1.00 1.00 H new ATOM 0 HD3 ARG A 25 5.808 8.311 3.122 1.00 1.00 H new ATOM 0 HE ARG A 25 5.570 10.330 4.251 1.00 1.00 H new ATOM 0 HH11 ARG A 25 2.378 8.757 4.209 1.00 1.00 H new ATOM 0 HH12 ARG A 25 1.713 9.909 5.372 1.00 1.00 H new ATOM 0 HH21 ARG A 25 4.719 11.758 5.647 1.00 1.00 H new ATOM 0 HH22 ARG A 25 3.043 11.613 6.188 1.00 1.00 H new ATOM 365 N TRP A 26 5.636 5.262 0.166 1.00 1.00 N ATOM 366 CA TRP A 26 5.619 3.985 -0.529 1.00 1.00 C ATOM 367 C TRP A 26 4.169 3.605 -0.810 1.00 1.00 C ATOM 368 O TRP A 26 3.297 3.948 -0.020 1.00 1.00 O ATOM 369 CB TRP A 26 6.327 2.952 0.358 1.00 1.00 C ATOM 370 CG TRP A 26 7.817 3.054 0.343 1.00 1.00 C ATOM 371 CD1 TRP A 26 8.576 3.896 1.081 1.00 1.00 C ATOM 372 CD2 TRP A 26 8.737 2.333 -0.515 1.00 1.00 C ATOM 373 NE1 TRP A 26 9.904 3.745 0.727 1.00 1.00 N ATOM 374 CE2 TRP A 26 10.057 2.812 -0.280 1.00 1.00 C ATOM 375 CE3 TRP A 26 8.570 1.326 -1.484 1.00 1.00 C ATOM 376 CZ2 TRP A 26 11.162 2.318 -0.993 1.00 1.00 C ATOM 377 CZ3 TRP A 26 9.646 0.910 -2.277 1.00 1.00 C ATOM 378 CH2 TRP A 26 10.947 1.364 -2.004 1.00 1.00 C ATOM 0 H TRP A 26 5.211 5.220 1.092 1.00 1.00 H new ATOM 0 HA TRP A 26 6.142 4.033 -1.484 1.00 1.00 H new ATOM 0 HB2 TRP A 26 5.976 3.068 1.383 1.00 1.00 H new ATOM 0 HB3 TRP A 26 6.039 1.952 0.034 1.00 1.00 H new ATOM 0 HD1 TRP A 26 8.203 4.579 1.830 1.00 1.00 H new ATOM 0 HE1 TRP A 26 10.674 4.258 1.156 1.00 1.00 H new ATOM 0 HE3 TRP A 26 7.601 0.869 -1.617 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 12.160 2.665 -0.769 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 9.475 0.236 -3.103 1.00 1.00 H new ATOM 0 HH2 TRP A 26 11.783 0.980 -2.571 1.00 1.00 H new ATOM 389 N ALA A 27 3.882 2.944 -1.929 1.00 1.00 N ATOM 390 CA ALA A 27 2.547 2.420 -2.212 1.00 1.00 C ATOM 391 C ALA A 27 2.691 1.144 -3.020 1.00 1.00 C ATOM 392 O ALA A 27 3.633 0.997 -3.811 1.00 1.00 O ATOM 393 CB ALA A 27 1.659 3.406 -2.978 1.00 1.00 C ATOM 0 H ALA A 27 4.565 2.757 -2.663 1.00 1.00 H new ATOM 0 HA ALA A 27 2.058 2.236 -1.255 1.00 1.00 H new ATOM 0 HB1 ALA A 27 0.683 2.955 -3.155 1.00 1.00 H new ATOM 0 HB2 ALA A 27 1.536 4.317 -2.392 1.00 1.00 H new ATOM 0 HB3 ALA A 27 2.125 3.649 -3.933 1.00 1.00 H new ATOM 399 N TYR A 28 1.729 0.246 -2.841 1.00 1.00 N ATOM 400 CA TYR A 28 1.668 -0.991 -3.587 1.00 1.00 C ATOM 401 C TYR A 28 1.039 -0.746 -4.945 1.00 1.00 C ATOM 402 O TYR A 28 0.111 0.051 -5.084 1.00 1.00 O ATOM 403 CB TYR A 28 0.841 -2.034 -2.840 1.00 1.00 C ATOM 404 CG TYR A 28 0.809 -3.355 -3.584 1.00 1.00 C ATOM 405 CD1 TYR A 28 1.930 -4.206 -3.613 1.00 1.00 C ATOM 406 CD2 TYR A 28 -0.337 -3.702 -4.315 1.00 1.00 C ATOM 407 CE1 TYR A 28 1.888 -5.410 -4.338 1.00 1.00 C ATOM 408 CE2 TYR A 28 -0.402 -4.917 -5.012 1.00 1.00 C ATOM 409 CZ TYR A 28 0.712 -5.784 -5.020 1.00 1.00 C ATOM 410 OH TYR A 28 0.646 -6.985 -5.652 1.00 1.00 O ATOM 0 H TYR A 28 0.970 0.362 -2.170 1.00 1.00 H new ATOM 0 HA TYR A 28 2.685 -1.362 -3.709 1.00 1.00 H new ATOM 0 HB2 TYR A 28 1.258 -2.186 -1.845 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -0.176 -1.666 -2.706 1.00 1.00 H new ATOM 0 HD1 TYR A 28 2.826 -3.933 -3.076 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -1.179 -3.026 -4.341 1.00 1.00 H new ATOM 0 HE1 TYR A 28 2.758 -6.049 -4.373 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -1.303 -5.189 -5.542 1.00 1.00 H new ATOM 0 HH TYR A 28 -0.234 -7.086 -6.071 1.00 1.00 H new ATOM 420 N SER A 29 1.608 -1.343 -5.981 1.00 1.00 N ATOM 421 CA SER A 29 1.066 -1.335 -7.321 1.00 1.00 C ATOM 422 C SER A 29 0.736 -2.768 -7.721 1.00 1.00 C ATOM 423 O SER A 29 1.681 -3.527 -7.942 1.00 1.00 O ATOM 424 CB SER A 29 2.105 -0.641 -8.187 1.00 1.00 C ATOM 425 OG SER A 29 1.949 0.735 -7.897 1.00 1.00 O ATOM 0 H SER A 29 2.484 -1.860 -5.905 1.00 1.00 H new ATOM 0 HA SER A 29 0.128 -0.790 -7.427 1.00 1.00 H new ATOM 0 HB2 SER A 29 3.112 -0.984 -7.950 1.00 1.00 H new ATOM 0 HB3 SER A 29 1.939 -0.845 -9.245 1.00 1.00 H new ATOM 0 HG SER A 29 2.672 1.243 -8.321 1.00 1.00 H new ATOM 431 N PRO A 30 -0.548 -3.137 -7.912 1.00 1.00 N ATOM 432 CA PRO A 30 -0.893 -4.458 -8.424 1.00 1.00 C ATOM 433 C PRO A 30 -0.445 -4.597 -9.881 1.00 1.00 C ATOM 434 O PRO A 30 -0.017 -5.669 -10.286 1.00 1.00 O ATOM 435 CB PRO A 30 -2.410 -4.603 -8.264 1.00 1.00 C ATOM 436 CG PRO A 30 -2.930 -3.174 -8.121 1.00 1.00 C ATOM 437 CD PRO A 30 -1.747 -2.392 -7.550 1.00 1.00 C ATOM 0 HA PRO A 30 -0.385 -5.252 -7.877 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -2.852 -5.100 -9.128 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -2.659 -5.203 -7.389 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -3.247 -2.769 -9.082 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -3.793 -3.130 -7.456 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -1.715 -1.382 -7.959 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -1.832 -2.295 -6.468 1.00 1.00 H new ATOM 445 N LEU A 31 -0.446 -3.496 -10.644 1.00 1.00 N ATOM 446 CA LEU A 31 0.043 -3.427 -12.018 1.00 1.00 C ATOM 447 C LEU A 31 1.553 -3.677 -12.120 1.00 1.00 C ATOM 448 O LEU A 31 2.059 -3.896 -13.214 1.00 1.00 O ATOM 449 CB LEU A 31 -0.288 -2.056 -12.627 1.00 1.00 C ATOM 450 CG LEU A 31 -1.799 -1.816 -12.825 1.00 1.00 C ATOM 451 CD1 LEU A 31 -2.379 -0.945 -11.700 1.00 1.00 C ATOM 452 CD2 LEU A 31 -2.061 -1.132 -14.169 1.00 1.00 C ATOM 0 H LEU A 31 -0.800 -2.601 -10.306 1.00 1.00 H new ATOM 0 HA LEU A 31 -0.461 -4.219 -12.573 1.00 1.00 H new ATOM 0 HB2 LEU A 31 0.114 -1.275 -11.982 1.00 1.00 H new ATOM 0 HB3 LEU A 31 0.215 -1.964 -13.590 1.00 1.00 H new ATOM 0 HG LEU A 31 -2.288 -2.790 -12.805 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -3.445 -0.795 -11.869 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -2.230 -1.442 -10.741 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -1.874 0.021 -11.690 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -3.132 -0.970 -14.292 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -1.544 -0.173 -14.196 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -1.694 -1.765 -14.977 1.00 1.00 H new ATOM 464 N LEU A 32 2.279 -3.612 -11.001 1.00 1.00 N ATOM 465 CA LEU A 32 3.700 -3.937 -10.891 1.00 1.00 C ATOM 466 C LEU A 32 3.909 -5.156 -9.988 1.00 1.00 C ATOM 467 O LEU A 32 5.039 -5.597 -9.805 1.00 1.00 O ATOM 468 CB LEU A 32 4.417 -2.717 -10.304 1.00 1.00 C ATOM 469 CG LEU A 32 4.680 -1.612 -11.345 1.00 1.00 C ATOM 470 CD1 LEU A 32 5.047 -0.302 -10.638 1.00 1.00 C ATOM 471 CD2 LEU A 32 5.812 -1.988 -12.308 1.00 1.00 C ATOM 0 H LEU A 32 1.875 -3.319 -10.112 1.00 1.00 H new ATOM 0 HA LEU A 32 4.103 -4.181 -11.874 1.00 1.00 H new ATOM 0 HB2 LEU A 32 3.818 -2.307 -9.491 1.00 1.00 H new ATOM 0 HB3 LEU A 32 5.366 -3.034 -9.872 1.00 1.00 H new ATOM 0 HG LEU A 32 3.764 -1.489 -11.922 1.00 1.00 H new ATOM 0 HD11 LEU A 32 5.231 0.473 -11.381 1.00 1.00 H new ATOM 0 HD12 LEU A 32 4.226 0.004 -9.990 1.00 1.00 H new ATOM 0 HD13 LEU A 32 5.945 -0.451 -10.039 1.00 1.00 H new ATOM 0 HD21 LEU A 32 5.963 -1.181 -13.025 1.00 1.00 H new ATOM 0 HD22 LEU A 32 6.731 -2.150 -11.744 1.00 1.00 H new ATOM 0 HD23 LEU A 32 5.548 -2.901 -12.841 1.00 1.00 H new ATOM 483 N GLN A 33 2.821 -5.660 -9.401 1.00 1.00 N ATOM 484 CA GLN A 33 2.729 -6.711 -8.411 1.00 1.00 C ATOM 485 C GLN A 33 3.727 -6.468 -7.267 1.00 1.00 C ATOM 486 O GLN A 33 4.289 -7.420 -6.724 1.00 1.00 O ATOM 487 CB GLN A 33 2.836 -8.083 -9.109 1.00 1.00 C ATOM 488 CG GLN A 33 2.237 -9.199 -8.238 1.00 1.00 C ATOM 489 CD GLN A 33 3.186 -10.375 -8.013 1.00 1.00 C ATOM 490 OE1 GLN A 33 2.960 -11.476 -8.498 1.00 1.00 O ATOM 491 NE2 GLN A 33 4.256 -10.179 -7.263 1.00 1.00 N ATOM 0 H GLN A 33 1.897 -5.300 -9.638 1.00 1.00 H new ATOM 0 HA GLN A 33 1.755 -6.705 -7.922 1.00 1.00 H new ATOM 0 HB2 GLN A 33 2.317 -8.048 -10.067 1.00 1.00 H new ATOM 0 HB3 GLN A 33 3.882 -8.305 -9.321 1.00 1.00 H new ATOM 0 HG2 GLN A 33 1.953 -8.782 -7.272 1.00 1.00 H new ATOM 0 HG3 GLN A 33 1.324 -9.565 -8.708 1.00 1.00 H new ATOM 0 HE21 GLN A 33 4.437 -9.258 -6.863 1.00 1.00 H new ATOM 0 HE22 GLN A 33 4.901 -10.948 -7.084 1.00 1.00 H new ATOM 500 N GLN A 34 3.999 -5.203 -6.914 1.00 1.00 N ATOM 501 CA GLN A 34 5.030 -4.884 -5.928 1.00 1.00 C ATOM 502 C GLN A 34 4.849 -3.444 -5.449 1.00 1.00 C ATOM 503 O GLN A 34 4.144 -2.649 -6.084 1.00 1.00 O ATOM 504 CB GLN A 34 6.409 -5.030 -6.598 1.00 1.00 C ATOM 505 CG GLN A 34 7.577 -5.244 -5.629 1.00 1.00 C ATOM 506 CD GLN A 34 8.872 -5.538 -6.382 1.00 1.00 C ATOM 507 OE1 GLN A 34 9.822 -4.757 -6.337 1.00 1.00 O ATOM 508 NE2 GLN A 34 8.965 -6.669 -7.060 1.00 1.00 N ATOM 0 H GLN A 34 3.518 -4.390 -7.298 1.00 1.00 H new ATOM 0 HA GLN A 34 4.953 -5.558 -5.075 1.00 1.00 H new ATOM 0 HB2 GLN A 34 6.373 -5.870 -7.292 1.00 1.00 H new ATOM 0 HB3 GLN A 34 6.606 -4.136 -7.190 1.00 1.00 H new ATOM 0 HG2 GLN A 34 7.707 -4.356 -5.010 1.00 1.00 H new ATOM 0 HG3 GLN A 34 7.348 -6.071 -4.957 1.00 1.00 H new ATOM 0 HE21 GLN A 34 8.173 -7.311 -7.092 1.00 1.00 H new ATOM 0 HE22 GLN A 34 9.829 -6.900 -7.551 1.00 1.00 H new ATOM 517 N CYS A 35 5.539 -3.075 -4.373 1.00 1.00 N ATOM 518 CA CYS A 35 5.559 -1.708 -3.880 1.00 1.00 C ATOM 519 C CYS A 35 6.696 -0.903 -4.474 1.00 1.00 C ATOM 520 O CYS A 35 7.801 -1.396 -4.713 1.00 1.00 O ATOM 521 CB CYS A 35 5.676 -1.670 -2.365 1.00 1.00 C ATOM 522 SG CYS A 35 4.166 -2.158 -1.522 1.00 1.00 S ATOM 0 H CYS A 35 6.101 -3.721 -3.819 1.00 1.00 H new ATOM 0 HA CYS A 35 4.613 -1.262 -4.188 1.00 1.00 H new ATOM 0 HB2 CYS A 35 6.487 -2.329 -2.054 1.00 1.00 H new ATOM 0 HB3 CYS A 35 5.948 -0.661 -2.054 1.00 1.00 H new ATOM 527 N HIS A 36 6.445 0.393 -4.623 1.00 1.00 N ATOM 528 CA HIS A 36 7.446 1.356 -5.089 1.00 1.00 C ATOM 529 C HIS A 36 7.289 2.701 -4.366 1.00 1.00 C ATOM 530 O HIS A 36 6.197 2.975 -3.861 1.00 1.00 O ATOM 531 CB HIS A 36 7.358 1.489 -6.622 1.00 1.00 C ATOM 532 CG HIS A 36 6.080 2.111 -7.139 1.00 1.00 C ATOM 533 ND1 HIS A 36 5.812 3.468 -7.188 1.00 1.00 N ATOM 534 CD2 HIS A 36 4.986 1.448 -7.628 1.00 1.00 C ATOM 535 CE1 HIS A 36 4.574 3.632 -7.684 1.00 1.00 C ATOM 536 NE2 HIS A 36 4.068 2.420 -7.969 1.00 1.00 N ATOM 0 H HIS A 36 5.536 0.811 -4.424 1.00 1.00 H new ATOM 0 HA HIS A 36 8.445 0.994 -4.845 1.00 1.00 H new ATOM 0 HB2 HIS A 36 8.201 2.087 -6.968 1.00 1.00 H new ATOM 0 HB3 HIS A 36 7.467 0.499 -7.064 1.00 1.00 H new ATOM 0 HD1 HIS A 36 6.444 4.214 -6.898 1.00 1.00 H new ATOM 0 HD2 HIS A 36 4.866 0.379 -7.727 1.00 1.00 H new ATOM 0 HE1 HIS A 36 4.071 4.577 -7.829 1.00 1.00 H new ATOM 545 N PRO A 37 8.337 3.548 -4.313 1.00 1.00 N ATOM 546 CA PRO A 37 8.216 4.894 -3.761 1.00 1.00 C ATOM 547 C PRO A 37 7.272 5.724 -4.637 1.00 1.00 C ATOM 548 O PRO A 37 7.119 5.413 -5.824 1.00 1.00 O ATOM 549 CB PRO A 37 9.621 5.511 -3.782 1.00 1.00 C ATOM 550 CG PRO A 37 10.563 4.343 -4.057 1.00 1.00 C ATOM 551 CD PRO A 37 9.695 3.314 -4.778 1.00 1.00 C ATOM 0 HA PRO A 37 7.814 4.871 -2.748 1.00 1.00 H new ATOM 0 HB2 PRO A 37 9.705 6.275 -4.555 1.00 1.00 H new ATOM 0 HB3 PRO A 37 9.855 5.991 -2.832 1.00 1.00 H new ATOM 0 HG2 PRO A 37 11.408 4.651 -4.673 1.00 1.00 H new ATOM 0 HG3 PRO A 37 10.974 3.938 -3.132 1.00 1.00 H new ATOM 0 HD2 PRO A 37 9.764 3.433 -5.859 1.00 1.00 H new ATOM 0 HD3 PRO A 37 10.018 2.299 -4.547 1.00 1.00 H new ATOM 559 N PHE A 38 6.685 6.804 -4.126 1.00 1.00 N ATOM 560 CA PHE A 38 5.869 7.705 -4.919 1.00 1.00 C ATOM 561 C PHE A 38 5.865 9.082 -4.267 1.00 1.00 C ATOM 562 O PHE A 38 6.307 9.239 -3.129 1.00 1.00 O ATOM 563 CB PHE A 38 4.447 7.144 -5.105 1.00 1.00 C ATOM 564 CG PHE A 38 3.470 7.344 -3.959 1.00 1.00 C ATOM 565 CD1 PHE A 38 3.533 6.556 -2.793 1.00 1.00 C ATOM 566 CD2 PHE A 38 2.443 8.296 -4.091 1.00 1.00 C ATOM 567 CE1 PHE A 38 2.547 6.699 -1.798 1.00 1.00 C ATOM 568 CE2 PHE A 38 1.462 8.430 -3.100 1.00 1.00 C ATOM 569 CZ PHE A 38 1.504 7.623 -1.954 1.00 1.00 C ATOM 0 H PHE A 38 6.766 7.075 -3.146 1.00 1.00 H new ATOM 0 HA PHE A 38 6.295 7.800 -5.918 1.00 1.00 H new ATOM 0 HB2 PHE A 38 4.018 7.598 -5.998 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.528 6.074 -5.298 1.00 1.00 H new ATOM 0 HD1 PHE A 38 4.335 5.844 -2.663 1.00 1.00 H new ATOM 0 HD2 PHE A 38 2.410 8.930 -4.965 1.00 1.00 H new ATOM 0 HE1 PHE A 38 2.595 6.091 -0.906 1.00 1.00 H new ATOM 0 HE2 PHE A 38 0.672 9.156 -3.219 1.00 1.00 H new ATOM 0 HZ PHE A 38 0.739 7.713 -1.197 1.00 1.00 H new ATOM 579 N VAL A 39 5.380 10.068 -5.012 1.00 1.00 N ATOM 580 CA VAL A 39 5.276 11.448 -4.585 1.00 1.00 C ATOM 581 C VAL A 39 3.875 11.636 -4.009 1.00 1.00 C ATOM 582 O VAL A 39 2.887 11.487 -4.729 1.00 1.00 O ATOM 583 CB VAL A 39 5.575 12.358 -5.794 1.00 1.00 C ATOM 584 CG1 VAL A 39 5.211 13.814 -5.511 1.00 1.00 C ATOM 585 CG2 VAL A 39 7.062 12.270 -6.174 1.00 1.00 C ATOM 0 H VAL A 39 5.038 9.918 -5.961 1.00 1.00 H new ATOM 0 HA VAL A 39 5.996 11.713 -3.811 1.00 1.00 H new ATOM 0 HB VAL A 39 4.961 12.007 -6.623 1.00 1.00 H new ATOM 0 HG11 VAL A 39 5.437 14.422 -6.387 1.00 1.00 H new ATOM 0 HG12 VAL A 39 4.147 13.886 -5.284 1.00 1.00 H new ATOM 0 HG13 VAL A 39 5.789 14.175 -4.660 1.00 1.00 H new ATOM 0 HG21 VAL A 39 7.258 12.917 -7.029 1.00 1.00 H new ATOM 0 HG22 VAL A 39 7.673 12.589 -5.329 1.00 1.00 H new ATOM 0 HG23 VAL A 39 7.311 11.241 -6.434 1.00 1.00 H new ATOM 595 N TYR A 40 3.799 11.943 -2.722 1.00 1.00 N ATOM 596 CA TYR A 40 2.600 12.287 -1.974 1.00 1.00 C ATOM 597 C TYR A 40 2.771 13.727 -1.475 1.00 1.00 C ATOM 598 O TYR A 40 3.847 14.302 -1.635 1.00 1.00 O ATOM 599 CB TYR A 40 2.432 11.223 -0.881 1.00 1.00 C ATOM 600 CG TYR A 40 1.582 11.581 0.316 1.00 1.00 C ATOM 601 CD1 TYR A 40 0.183 11.682 0.227 1.00 1.00 C ATOM 602 CD2 TYR A 40 2.215 11.772 1.552 1.00 1.00 C ATOM 603 CE1 TYR A 40 -0.575 11.961 1.377 1.00 1.00 C ATOM 604 CE2 TYR A 40 1.463 11.991 2.711 1.00 1.00 C ATOM 605 CZ TYR A 40 0.059 12.083 2.631 1.00 1.00 C ATOM 606 OH TYR A 40 -0.658 12.298 3.758 1.00 1.00 O ATOM 0 H TYR A 40 4.632 11.959 -2.133 1.00 1.00 H new ATOM 0 HA TYR A 40 1.679 12.277 -2.557 1.00 1.00 H new ATOM 0 HB2 TYR A 40 2.006 10.332 -1.342 1.00 1.00 H new ATOM 0 HB3 TYR A 40 3.424 10.952 -0.520 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -0.309 11.545 -0.725 1.00 1.00 H new ATOM 0 HD2 TYR A 40 3.293 11.750 1.610 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -1.645 12.082 1.300 1.00 1.00 H new ATOM 0 HE2 TYR A 40 1.958 12.089 3.666 1.00 1.00 H new ATOM 0 HH TYR A 40 -1.378 12.936 3.571 1.00 1.00 H new ATOM 616 N GLY A 41 1.729 14.333 -0.905 1.00 1.00 N ATOM 617 CA GLY A 41 1.744 15.740 -0.520 1.00 1.00 C ATOM 618 C GLY A 41 1.500 16.050 0.953 1.00 1.00 C ATOM 619 O GLY A 41 1.283 17.214 1.279 1.00 1.00 O ATOM 0 H GLY A 41 0.850 13.859 -0.698 1.00 1.00 H new ATOM 0 HA2 GLY A 41 2.710 16.159 -0.800 1.00 1.00 H new ATOM 0 HA3 GLY A 41 0.988 16.261 -1.107 1.00 1.00 H new ATOM 623 N GLY A 42 1.510 15.057 1.844 1.00 1.00 N ATOM 624 CA GLY A 42 1.415 15.244 3.296 1.00 1.00 C ATOM 625 C GLY A 42 0.001 15.495 3.818 1.00 1.00 C ATOM 626 O GLY A 42 -0.316 15.075 4.927 1.00 1.00 O ATOM 0 H GLY A 42 1.586 14.077 1.571 1.00 1.00 H new ATOM 0 HA2 GLY A 42 1.818 14.359 3.789 1.00 1.00 H new ATOM 0 HA3 GLY A 42 2.047 16.084 3.582 1.00 1.00 H new ATOM 630 N CYS A 43 -0.832 16.177 3.039 1.00 1.00 N ATOM 631 CA CYS A 43 -2.248 16.403 3.293 1.00 1.00 C ATOM 632 C CYS A 43 -3.044 15.131 2.956 1.00 1.00 C ATOM 633 O CYS A 43 -2.458 14.064 2.755 1.00 1.00 O ATOM 634 CB CYS A 43 -2.704 17.648 2.530 1.00 1.00 C ATOM 635 SG CYS A 43 -2.333 17.671 0.767 1.00 1.00 S ATOM 0 H CYS A 43 -0.520 16.609 2.169 1.00 1.00 H new ATOM 0 HA CYS A 43 -2.433 16.602 4.348 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -3.782 17.753 2.656 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -2.242 18.522 2.990 1.00 1.00 H new ATOM 640 N GLU A 44 -4.374 15.225 3.005 1.00 1.00 N ATOM 641 CA GLU A 44 -5.362 14.159 2.844 1.00 1.00 C ATOM 642 C GLU A 44 -4.924 13.080 1.844 1.00 1.00 C ATOM 643 O GLU A 44 -4.519 13.376 0.717 1.00 1.00 O ATOM 644 CB GLU A 44 -6.708 14.733 2.376 1.00 1.00 C ATOM 645 CG GLU A 44 -7.292 15.801 3.309 1.00 1.00 C ATOM 646 CD GLU A 44 -6.653 17.174 3.070 1.00 1.00 C ATOM 647 OE1 GLU A 44 -6.967 17.806 2.039 1.00 1.00 O ATOM 648 OE2 GLU A 44 -5.759 17.526 3.872 1.00 1.00 O ATOM 0 H GLU A 44 -4.824 16.125 3.172 1.00 1.00 H new ATOM 0 HA GLU A 44 -5.460 13.695 3.826 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -6.581 15.164 1.383 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -7.425 13.918 2.281 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -8.369 15.869 3.155 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -7.136 15.503 4.346 1.00 1.00 H new ATOM 655 N GLY A 45 -5.084 11.813 2.221 1.00 1.00 N ATOM 656 CA GLY A 45 -4.817 10.666 1.373 1.00 1.00 C ATOM 657 C GLY A 45 -5.453 9.430 1.998 1.00 1.00 C ATOM 658 O GLY A 45 -5.852 9.455 3.164 1.00 1.00 O ATOM 0 H GLY A 45 -5.412 11.555 3.152 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -5.221 10.833 0.375 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -3.742 10.521 1.262 1.00 1.00 H new ATOM 662 N ASN A 46 -5.547 8.349 1.223 1.00 1.00 N ATOM 663 CA ASN A 46 -6.102 7.082 1.696 1.00 1.00 C ATOM 664 C ASN A 46 -4.953 6.182 2.160 1.00 1.00 C ATOM 665 O ASN A 46 -3.778 6.531 2.068 1.00 1.00 O ATOM 666 CB ASN A 46 -6.893 6.337 0.606 1.00 1.00 C ATOM 667 CG ASN A 46 -8.061 7.071 -0.048 1.00 1.00 C ATOM 668 OD1 ASN A 46 -8.180 8.284 -0.007 1.00 1.00 O ATOM 669 ND2 ASN A 46 -8.943 6.340 -0.715 1.00 1.00 N ATOM 0 H ASN A 46 -5.241 8.328 0.250 1.00 1.00 H new ATOM 0 HA ASN A 46 -6.790 7.311 2.510 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -6.194 6.051 -0.180 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -7.278 5.415 1.041 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -9.722 6.792 -1.194 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -8.843 5.325 -0.749 1.00 1.00 H new ATOM 676 N GLY A 47 -5.307 4.959 2.551 1.00 1.00 N ATOM 677 CA GLY A 47 -4.415 3.977 3.148 1.00 1.00 C ATOM 678 C GLY A 47 -3.355 3.380 2.227 1.00 1.00 C ATOM 679 O GLY A 47 -2.486 2.689 2.747 1.00 1.00 O ATOM 0 H GLY A 47 -6.262 4.615 2.455 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -3.910 4.443 3.994 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -5.020 3.163 3.547 1.00 1.00 H new ATOM 683 N ASN A 48 -3.383 3.573 0.896 1.00 1.00 N ATOM 684 CA ASN A 48 -2.260 3.095 0.074 1.00 1.00 C ATOM 685 C ASN A 48 -1.194 4.178 0.075 1.00 1.00 C ATOM 686 O ASN A 48 -0.984 4.891 -0.909 1.00 1.00 O ATOM 687 CB ASN A 48 -2.621 2.615 -1.339 1.00 1.00 C ATOM 688 CG ASN A 48 -1.439 1.834 -1.941 1.00 1.00 C ATOM 689 OD1 ASN A 48 -0.429 1.560 -1.299 1.00 1.00 O ATOM 690 ND2 ASN A 48 -1.520 1.433 -3.190 1.00 1.00 N ATOM 0 H ASN A 48 -4.135 4.035 0.386 1.00 1.00 H new ATOM 0 HA ASN A 48 -1.885 2.179 0.530 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -3.507 1.981 -1.303 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -2.865 3.468 -1.972 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -0.753 0.905 -3.607 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -2.350 1.649 -3.742 1.00 1.00 H new ATOM 697 N ASN A 49 -0.602 4.348 1.250 1.00 1.00 N ATOM 698 CA ASN A 49 0.416 5.311 1.586 1.00 1.00 C ATOM 699 C ASN A 49 1.149 4.644 2.739 1.00 1.00 C ATOM 700 O ASN A 49 0.560 4.439 3.793 1.00 1.00 O ATOM 701 CB ASN A 49 -0.270 6.616 2.014 1.00 1.00 C ATOM 702 CG ASN A 49 0.724 7.746 2.187 1.00 1.00 C ATOM 703 OD1 ASN A 49 1.681 7.664 2.950 1.00 1.00 O ATOM 704 ND2 ASN A 49 0.518 8.841 1.477 1.00 1.00 N ATOM 0 H ASN A 49 -0.847 3.765 2.050 1.00 1.00 H new ATOM 0 HA ASN A 49 1.094 5.571 0.773 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -1.013 6.897 1.268 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -0.804 6.455 2.951 1.00 1.00 H new ATOM 0 HD21 ASN A 49 1.158 9.631 1.560 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -0.281 8.897 0.846 1.00 1.00 H new ATOM 711 N PHE A 50 2.406 4.275 2.531 1.00 1.00 N ATOM 712 CA PHE A 50 3.215 3.510 3.461 1.00 1.00 C ATOM 713 C PHE A 50 4.457 4.294 3.818 1.00 1.00 C ATOM 714 O PHE A 50 4.912 5.185 3.091 1.00 1.00 O ATOM 715 CB PHE A 50 3.604 2.156 2.837 1.00 1.00 C ATOM 716 CG PHE A 50 2.462 1.166 2.778 1.00 1.00 C ATOM 717 CD1 PHE A 50 1.474 1.257 1.779 1.00 1.00 C ATOM 718 CD2 PHE A 50 2.394 0.137 3.733 1.00 1.00 C ATOM 719 CE1 PHE A 50 0.424 0.324 1.741 1.00 1.00 C ATOM 720 CE2 PHE A 50 1.368 -0.818 3.669 1.00 1.00 C ATOM 721 CZ PHE A 50 0.372 -0.715 2.683 1.00 1.00 C ATOM 0 H PHE A 50 2.907 4.512 1.674 1.00 1.00 H new ATOM 0 HA PHE A 50 2.638 3.323 4.366 1.00 1.00 H new ATOM 0 HB2 PHE A 50 3.980 2.325 1.828 1.00 1.00 H new ATOM 0 HB3 PHE A 50 4.421 1.721 3.413 1.00 1.00 H new ATOM 0 HD1 PHE A 50 1.523 2.044 1.041 1.00 1.00 H new ATOM 0 HD2 PHE A 50 3.133 0.081 4.518 1.00 1.00 H new ATOM 0 HE1 PHE A 50 -0.344 0.407 0.986 1.00 1.00 H new ATOM 0 HE2 PHE A 50 1.344 -1.633 4.378 1.00 1.00 H new ATOM 0 HZ PHE A 50 -0.433 -1.435 2.650 1.00 1.00 H new ATOM 731 N HIS A 51 5.055 3.879 4.929 1.00 1.00 N ATOM 732 CA HIS A 51 6.203 4.538 5.527 1.00 1.00 C ATOM 733 C HIS A 51 7.503 3.915 5.047 1.00 1.00 C ATOM 734 O HIS A 51 8.554 4.533 5.199 1.00 1.00 O ATOM 735 CB HIS A 51 6.115 4.378 7.051 1.00 1.00 C ATOM 736 CG HIS A 51 4.814 4.903 7.611 1.00 1.00 C ATOM 737 ND1 HIS A 51 4.475 6.233 7.798 1.00 1.00 N ATOM 738 CD2 HIS A 51 3.687 4.149 7.784 1.00 1.00 C ATOM 739 CE1 HIS A 51 3.150 6.277 8.051 1.00 1.00 C ATOM 740 NE2 HIS A 51 2.661 5.025 8.046 1.00 1.00 N ATOM 0 H HIS A 51 4.746 3.057 5.448 1.00 1.00 H new ATOM 0 HA HIS A 51 6.194 5.589 5.239 1.00 1.00 H new ATOM 0 HB2 HIS A 51 6.220 3.324 7.310 1.00 1.00 H new ATOM 0 HB3 HIS A 51 6.947 4.905 7.518 1.00 1.00 H new ATOM 0 HD2 HIS A 51 3.616 3.073 7.726 1.00 1.00 H new ATOM 0 HE1 HIS A 51 2.575 7.174 8.229 1.00 1.00 H new ATOM 0 HE2 HIS A 51 1.688 4.767 8.210 1.00 1.00 H new ATOM 749 N SER A 52 7.452 2.726 4.455 1.00 1.00 N ATOM 750 CA SER A 52 8.657 2.003 4.089 1.00 1.00 C ATOM 751 C SER A 52 8.357 0.963 3.023 1.00 1.00 C ATOM 752 O SER A 52 7.201 0.664 2.723 1.00 1.00 O ATOM 753 CB SER A 52 9.209 1.319 5.355 1.00 1.00 C ATOM 754 OG SER A 52 8.171 0.659 6.061 1.00 1.00 O ATOM 0 H SER A 52 6.584 2.244 4.219 1.00 1.00 H new ATOM 0 HA SER A 52 9.392 2.696 3.680 1.00 1.00 H new ATOM 0 HB2 SER A 52 9.981 0.601 5.079 1.00 1.00 H new ATOM 0 HB3 SER A 52 9.679 2.061 6.000 1.00 1.00 H new ATOM 0 HG SER A 52 8.552 0.165 6.817 1.00 1.00 H new ATOM 760 N ARG A 53 9.431 0.413 2.451 1.00 1.00 N ATOM 761 CA ARG A 53 9.345 -0.702 1.514 1.00 1.00 C ATOM 762 C ARG A 53 8.801 -1.890 2.298 1.00 1.00 C ATOM 763 O ARG A 53 7.850 -2.504 1.856 1.00 1.00 O ATOM 764 CB ARG A 53 10.714 -0.978 0.896 1.00 1.00 C ATOM 765 CG ARG A 53 10.732 -2.212 -0.010 1.00 1.00 C ATOM 766 CD ARG A 53 9.855 -2.195 -1.270 1.00 1.00 C ATOM 767 NE ARG A 53 9.981 -3.487 -1.967 1.00 1.00 N ATOM 768 CZ ARG A 53 10.170 -3.785 -3.256 1.00 1.00 C ATOM 769 NH1 ARG A 53 10.148 -2.871 -4.218 1.00 1.00 N ATOM 770 NH2 ARG A 53 10.388 -5.048 -3.587 1.00 1.00 N ATOM 0 H ARG A 53 10.384 0.731 2.627 1.00 1.00 H new ATOM 0 HA ARG A 53 8.680 -0.484 0.678 1.00 1.00 H new ATOM 0 HB2 ARG A 53 11.027 -0.108 0.319 1.00 1.00 H new ATOM 0 HB3 ARG A 53 11.445 -1.111 1.694 1.00 1.00 H new ATOM 0 HG2 ARG A 53 11.762 -2.381 -0.323 1.00 1.00 H new ATOM 0 HG3 ARG A 53 10.436 -3.072 0.591 1.00 1.00 H new ATOM 0 HD2 ARG A 53 8.814 -2.014 -1.001 1.00 1.00 H new ATOM 0 HD3 ARG A 53 10.160 -1.382 -1.929 1.00 1.00 H new ATOM 0 HE ARG A 53 9.911 -4.300 -1.356 1.00 1.00 H new ATOM 0 HH11 ARG A 53 9.981 -1.892 -3.987 1.00 1.00 H new ATOM 0 HH12 ARG A 53 10.298 -3.148 -5.188 1.00 1.00 H new ATOM 0 HH21 ARG A 53 10.409 -5.768 -2.865 1.00 1.00 H new ATOM 0 HH22 ARG A 53 10.535 -5.301 -4.564 1.00 1.00 H new ATOM 784 N GLU A 54 9.394 -2.152 3.461 1.00 1.00 N ATOM 785 CA GLU A 54 9.033 -3.149 4.460 1.00 1.00 C ATOM 786 C GLU A 54 7.532 -3.253 4.693 1.00 1.00 C ATOM 787 O GLU A 54 6.932 -4.243 4.292 1.00 1.00 O ATOM 788 CB GLU A 54 9.834 -2.737 5.710 1.00 1.00 C ATOM 789 CG GLU A 54 9.396 -3.199 7.113 1.00 1.00 C ATOM 790 CD GLU A 54 8.603 -2.089 7.824 1.00 1.00 C ATOM 791 OE1 GLU A 54 9.075 -0.925 7.803 1.00 1.00 O ATOM 792 OE2 GLU A 54 7.463 -2.348 8.244 1.00 1.00 O ATOM 0 H GLU A 54 10.215 -1.621 3.752 1.00 1.00 H new ATOM 0 HA GLU A 54 9.283 -4.161 4.141 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.857 -3.083 5.563 1.00 1.00 H new ATOM 0 HB3 GLU A 54 9.865 -1.648 5.726 1.00 1.00 H new ATOM 0 HG2 GLU A 54 8.783 -4.097 7.032 1.00 1.00 H new ATOM 0 HG3 GLU A 54 10.272 -3.464 7.705 1.00 1.00 H new ATOM 799 N SER A 55 6.929 -2.206 5.245 1.00 1.00 N ATOM 800 CA SER A 55 5.510 -2.250 5.630 1.00 1.00 C ATOM 801 C SER A 55 4.599 -2.499 4.418 1.00 1.00 C ATOM 802 O SER A 55 3.566 -3.175 4.479 1.00 1.00 O ATOM 803 CB SER A 55 5.130 -0.956 6.376 1.00 1.00 C ATOM 804 OG SER A 55 5.530 0.233 5.699 1.00 1.00 O ATOM 0 H SER A 55 7.392 -1.318 5.438 1.00 1.00 H new ATOM 0 HA SER A 55 5.361 -3.093 6.305 1.00 1.00 H new ATOM 0 HB2 SER A 55 4.050 -0.935 6.522 1.00 1.00 H new ATOM 0 HB3 SER A 55 5.585 -0.971 7.366 1.00 1.00 H new ATOM 0 HG SER A 55 6.412 0.513 6.023 1.00 1.00 H new ATOM 810 N CYS A 56 4.996 -1.916 3.293 1.00 1.00 N ATOM 811 CA CYS A 56 4.276 -2.027 2.051 1.00 1.00 C ATOM 812 C CYS A 56 4.328 -3.443 1.528 1.00 1.00 C ATOM 813 O CYS A 56 3.287 -3.990 1.182 1.00 1.00 O ATOM 814 CB CYS A 56 4.899 -1.027 1.077 1.00 1.00 C ATOM 815 SG CYS A 56 3.843 -0.576 -0.304 1.00 1.00 S ATOM 0 H CYS A 56 5.840 -1.347 3.227 1.00 1.00 H new ATOM 0 HA CYS A 56 3.219 -1.796 2.187 1.00 1.00 H new ATOM 0 HB2 CYS A 56 5.165 -0.123 1.625 1.00 1.00 H new ATOM 0 HB3 CYS A 56 5.826 -1.448 0.687 1.00 1.00 H new ATOM 820 N GLU A 57 5.523 -4.018 1.495 1.00 1.00 N ATOM 821 CA GLU A 57 5.731 -5.378 1.032 1.00 1.00 C ATOM 822 C GLU A 57 4.990 -6.340 1.956 1.00 1.00 C ATOM 823 O GLU A 57 4.435 -7.314 1.465 1.00 1.00 O ATOM 824 CB GLU A 57 7.202 -5.700 0.883 1.00 1.00 C ATOM 825 CG GLU A 57 7.755 -4.845 -0.262 1.00 1.00 C ATOM 826 CD GLU A 57 7.674 -5.411 -1.686 1.00 1.00 C ATOM 827 OE1 GLU A 57 8.554 -6.237 -2.019 1.00 1.00 O ATOM 828 OE2 GLU A 57 6.973 -4.808 -2.533 1.00 1.00 O ATOM 0 H GLU A 57 6.379 -3.548 1.791 1.00 1.00 H new ATOM 0 HA GLU A 57 5.315 -5.491 0.031 1.00 1.00 H new ATOM 0 HB2 GLU A 57 7.735 -5.488 1.810 1.00 1.00 H new ATOM 0 HB3 GLU A 57 7.341 -6.760 0.670 1.00 1.00 H new ATOM 0 HG2 GLU A 57 7.228 -3.891 -0.251 1.00 1.00 H new ATOM 0 HG3 GLU A 57 8.802 -4.633 -0.046 1.00 1.00 H new ATOM 835 N ASP A 58 4.937 -6.052 3.267 1.00 1.00 N ATOM 836 CA ASP A 58 4.149 -6.818 4.236 1.00 1.00 C ATOM 837 C ASP A 58 2.663 -6.742 3.880 1.00 1.00 C ATOM 838 O ASP A 58 1.954 -7.740 4.052 1.00 1.00 O ATOM 839 CB ASP A 58 4.393 -6.347 5.677 1.00 1.00 C ATOM 840 CG ASP A 58 3.431 -7.046 6.644 1.00 1.00 C ATOM 841 OD1 ASP A 58 3.628 -8.247 6.937 1.00 1.00 O ATOM 842 OD2 ASP A 58 2.439 -6.412 7.074 1.00 1.00 O ATOM 0 H ASP A 58 5.446 -5.273 3.684 1.00 1.00 H new ATOM 0 HA ASP A 58 4.474 -7.857 4.184 1.00 1.00 H new ATOM 0 HB2 ASP A 58 5.423 -6.558 5.965 1.00 1.00 H new ATOM 0 HB3 ASP A 58 4.259 -5.267 5.740 1.00 1.00 H new ATOM 847 N ALA A 59 2.168 -5.591 3.382 1.00 1.00 N ATOM 848 CA ALA A 59 0.788 -5.572 2.905 1.00 1.00 C ATOM 849 C ALA A 59 0.661 -6.513 1.696 1.00 1.00 C ATOM 850 O ALA A 59 -0.156 -7.438 1.722 1.00 1.00 O ATOM 851 CB ALA A 59 0.320 -4.152 2.576 1.00 1.00 C ATOM 0 H ALA A 59 2.678 -4.711 3.305 1.00 1.00 H new ATOM 0 HA ALA A 59 0.132 -5.928 3.700 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -0.711 -4.181 2.225 1.00 1.00 H new ATOM 0 HB2 ALA A 59 0.381 -3.532 3.471 1.00 1.00 H new ATOM 0 HB3 ALA A 59 0.957 -3.730 1.798 1.00 1.00 H new ATOM 857 N CYS A 60 1.411 -6.254 0.622 1.00 1.00 N ATOM 858 CA CYS A 60 1.536 -7.075 -0.568 1.00 1.00 C ATOM 859 C CYS A 60 2.907 -6.762 -1.191 1.00 1.00 C ATOM 860 O CYS A 60 3.333 -5.613 -1.111 1.00 1.00 O ATOM 861 CB CYS A 60 0.461 -6.686 -1.588 1.00 1.00 C ATOM 862 SG CYS A 60 -1.282 -7.065 -1.254 1.00 1.00 S ATOM 0 H CYS A 60 1.980 -5.410 0.564 1.00 1.00 H new ATOM 0 HA CYS A 60 1.429 -8.129 -0.310 1.00 1.00 H new ATOM 0 HB2 CYS A 60 0.535 -5.610 -1.743 1.00 1.00 H new ATOM 0 HB3 CYS A 60 0.722 -7.163 -2.533 1.00 1.00 H new ATOM 867 N PRO A 61 3.520 -7.647 -1.993 1.00 1.00 N ATOM 868 CA PRO A 61 2.974 -8.899 -2.480 1.00 1.00 C ATOM 869 C PRO A 61 3.252 -10.070 -1.523 1.00 1.00 C ATOM 870 O PRO A 61 4.363 -10.592 -1.463 1.00 1.00 O ATOM 871 CB PRO A 61 3.662 -9.100 -3.835 1.00 1.00 C ATOM 872 CG PRO A 61 5.056 -8.500 -3.619 1.00 1.00 C ATOM 873 CD PRO A 61 4.807 -7.373 -2.618 1.00 1.00 C ATOM 0 HA PRO A 61 1.887 -8.867 -2.560 1.00 1.00 H new ATOM 0 HB2 PRO A 61 3.716 -10.155 -4.106 1.00 1.00 H new ATOM 0 HB3 PRO A 61 3.126 -8.592 -4.637 1.00 1.00 H new ATOM 0 HG2 PRO A 61 5.755 -9.239 -3.226 1.00 1.00 H new ATOM 0 HG3 PRO A 61 5.480 -8.124 -4.550 1.00 1.00 H new ATOM 0 HD2 PRO A 61 5.600 -7.336 -1.871 1.00 1.00 H new ATOM 0 HD3 PRO A 61 4.796 -6.405 -3.119 1.00 1.00 H new