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 162:sc= 2.23 USER MOD Set 1.2: A 55 SER OG : rot -67:sc= 1.28 USER MOD Set 2.1: A 49 ASN : amide:sc= -0.769 X(o=-0.94,f=-1.4) USER MOD Set 2.2: A 51 HIS : no HD1:sc= -0.174 X(o=-0.94,f=-0.77) USER MOD Set 3.1: A 29 SER OG : rot 168:sc= 1.16 USER MOD Set 3.2: A 36 HIS : no HE2:sc= 2 K(o=3.2,f=-8.7!) USER MOD Set 4.1: A 28 TYR OH : rot -1:sc= 1.2 USER MOD Set 4.2: A 33 GLN : amide:sc= -0.029 K(o=1.2,f=-6.2!) USER MOD Single : A 16 GLN : amide:sc= 1.36 K(o=1.4,f=-2.7!) USER MOD Single : A 34 GLN : amide:sc= 1.52 K(o=1.5,f=-6.9!) USER MOD Single : A 40 TYR OH : rot -30:sc= 1.24 USER MOD Single : A 46 ASN : amide:sc= -0.133 K(o=-0.13,f=-1.5) USER MOD Single : A 48 ASN : amide:sc= 1.97 K(o=2,f=-8.2!) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -5.245 -0.953 0.642 1.00 1.00 N ATOM 115 CA ALA A 9 -4.175 -0.417 -0.166 1.00 1.00 C ATOM 116 C ALA A 9 -3.853 -1.253 -1.403 1.00 1.00 C ATOM 117 O ALA A 9 -3.498 -0.694 -2.437 1.00 1.00 O ATOM 118 CB ALA A 9 -2.927 -0.363 0.711 1.00 1.00 C ATOM 0 HA ALA A 9 -4.494 0.562 -0.525 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -2.094 0.038 0.134 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -3.115 0.279 1.572 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -2.680 -1.367 1.055 1.00 1.00 H new ATOM 124 N CYS A 10 -3.934 -2.578 -1.289 1.00 1.00 N ATOM 125 CA CYS A 10 -3.546 -3.507 -2.335 1.00 1.00 C ATOM 126 C CYS A 10 -4.392 -3.288 -3.595 1.00 1.00 C ATOM 127 O CYS A 10 -3.903 -3.486 -4.708 1.00 1.00 O ATOM 128 CB CYS A 10 -3.683 -4.928 -1.773 1.00 1.00 C ATOM 129 SG CYS A 10 -2.837 -6.272 -2.640 1.00 1.00 S ATOM 0 H CYS A 10 -4.279 -3.039 -0.447 1.00 1.00 H new ATOM 0 HA CYS A 10 -2.511 -3.344 -2.637 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -3.323 -4.916 -0.744 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -4.745 -5.171 -1.736 1.00 1.00 H new ATOM 134 N VAL A 11 -5.652 -2.872 -3.427 1.00 1.00 N ATOM 135 CA VAL A 11 -6.593 -2.661 -4.526 1.00 1.00 C ATOM 136 C VAL A 11 -6.630 -1.176 -4.945 1.00 1.00 C ATOM 137 O VAL A 11 -7.258 -0.825 -5.944 1.00 1.00 O ATOM 138 CB VAL A 11 -7.982 -3.182 -4.067 1.00 1.00 C ATOM 139 CG1 VAL A 11 -8.978 -3.340 -5.229 1.00 1.00 C ATOM 140 CG2 VAL A 11 -7.897 -4.557 -3.368 1.00 1.00 C ATOM 0 H VAL A 11 -6.050 -2.670 -2.510 1.00 1.00 H new ATOM 0 HA VAL A 11 -6.279 -3.212 -5.412 1.00 1.00 H new ATOM 0 HB VAL A 11 -8.333 -2.419 -3.372 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -9.930 -3.707 -4.845 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -9.130 -2.375 -5.712 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -8.581 -4.050 -5.954 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -8.895 -4.875 -3.067 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -7.475 -5.289 -4.056 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -7.261 -4.478 -2.487 1.00 1.00 H new ATOM 150 N LEU A 12 -5.925 -0.288 -4.237 1.00 1.00 N ATOM 151 CA LEU A 12 -5.985 1.153 -4.429 1.00 1.00 C ATOM 152 C LEU A 12 -4.778 1.784 -5.118 1.00 1.00 C ATOM 153 O LEU A 12 -3.644 1.486 -4.757 1.00 1.00 O ATOM 154 CB LEU A 12 -6.293 1.734 -3.051 1.00 1.00 C ATOM 155 CG LEU A 12 -5.944 3.198 -2.752 1.00 1.00 C ATOM 156 CD1 LEU A 12 -6.845 4.237 -3.435 1.00 1.00 C ATOM 157 CD2 LEU A 12 -5.954 3.432 -1.242 1.00 1.00 C ATOM 0 H LEU A 12 -5.281 -0.566 -3.496 1.00 1.00 H new ATOM 0 HA LEU A 12 -6.765 1.396 -5.151 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -7.362 1.611 -2.876 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -5.777 1.118 -2.314 1.00 1.00 H new ATOM 0 HG LEU A 12 -4.950 3.349 -3.174 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -6.517 5.240 -3.161 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -6.782 4.118 -4.517 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -7.876 4.092 -3.113 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -5.706 4.473 -1.033 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -6.945 3.209 -0.846 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -5.219 2.782 -0.768 1.00 1.00 H new ATOM 169 N PRO A 13 -4.993 2.670 -6.106 1.00 1.00 N ATOM 170 CA PRO A 13 -3.927 3.439 -6.738 1.00 1.00 C ATOM 171 C PRO A 13 -3.182 4.299 -5.703 1.00 1.00 C ATOM 172 O PRO A 13 -3.735 4.665 -4.670 1.00 1.00 O ATOM 173 CB PRO A 13 -4.624 4.330 -7.772 1.00 1.00 C ATOM 174 CG PRO A 13 -5.947 3.620 -8.066 1.00 1.00 C ATOM 175 CD PRO A 13 -6.270 2.887 -6.765 1.00 1.00 C ATOM 0 HA PRO A 13 -3.182 2.788 -7.196 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -4.791 5.334 -7.381 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -4.022 4.435 -8.674 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -6.731 4.330 -8.329 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -5.851 2.927 -8.902 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -6.938 3.478 -6.139 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -6.773 1.941 -6.964 1.00 1.00 H new ATOM 183 N ALA A 14 -1.938 4.687 -5.989 1.00 1.00 N ATOM 184 CA ALA A 14 -1.154 5.494 -5.056 1.00 1.00 C ATOM 185 C ALA A 14 -1.773 6.896 -4.958 1.00 1.00 C ATOM 186 O ALA A 14 -1.738 7.645 -5.937 1.00 1.00 O ATOM 187 CB ALA A 14 0.297 5.554 -5.549 1.00 1.00 C ATOM 0 H ALA A 14 -1.454 4.456 -6.857 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.161 5.050 -4.061 1.00 1.00 H new ATOM 0 HB1 ALA A 14 0.891 6.154 -4.860 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.707 4.545 -5.598 1.00 1.00 H new ATOM 0 HB3 ALA A 14 0.326 6.005 -6.541 1.00 1.00 H new ATOM 193 N VAL A 15 -2.319 7.270 -3.797 1.00 1.00 N ATOM 194 CA VAL A 15 -2.984 8.561 -3.626 1.00 1.00 C ATOM 195 C VAL A 15 -1.963 9.565 -3.108 1.00 1.00 C ATOM 196 O VAL A 15 -1.263 9.328 -2.122 1.00 1.00 O ATOM 197 CB VAL A 15 -4.199 8.470 -2.688 1.00 1.00 C ATOM 198 CG1 VAL A 15 -4.991 9.785 -2.645 1.00 1.00 C ATOM 199 CG2 VAL A 15 -5.157 7.345 -3.101 1.00 1.00 C ATOM 0 H VAL A 15 -2.312 6.691 -2.957 1.00 1.00 H new ATOM 0 HA VAL A 15 -3.372 8.888 -4.591 1.00 1.00 H new ATOM 0 HB VAL A 15 -3.792 8.258 -1.699 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -5.840 9.676 -1.971 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -4.345 10.587 -2.289 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -5.351 10.026 -3.645 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -6.001 7.315 -2.412 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -5.520 7.529 -4.112 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -4.631 6.391 -3.072 1.00 1.00 H new ATOM 209 N GLN A 16 -1.900 10.707 -3.786 1.00 1.00 N ATOM 210 CA GLN A 16 -1.013 11.807 -3.427 1.00 1.00 C ATOM 211 C GLN A 16 -1.627 12.749 -2.392 1.00 1.00 C ATOM 212 O GLN A 16 -0.885 13.410 -1.673 1.00 1.00 O ATOM 213 CB GLN A 16 -0.690 12.692 -4.638 1.00 1.00 C ATOM 214 CG GLN A 16 -0.117 11.995 -5.870 1.00 1.00 C ATOM 215 CD GLN A 16 0.469 13.074 -6.777 1.00 1.00 C ATOM 216 OE1 GLN A 16 -0.259 13.862 -7.382 1.00 1.00 O ATOM 217 NE2 GLN A 16 1.783 13.196 -6.803 1.00 1.00 N ATOM 0 H GLN A 16 -2.471 10.896 -4.610 1.00 1.00 H new ATOM 0 HA GLN A 16 -0.124 11.319 -3.028 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -1.603 13.208 -4.934 1.00 1.00 H new ATOM 0 HB3 GLN A 16 0.019 13.456 -4.320 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.651 11.278 -5.582 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -0.895 11.437 -6.391 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.367 12.532 -6.295 1.00 1.00 H new ATOM 0 HE22 GLN A 16 2.214 13.954 -7.331 1.00 1.00 H new ATOM 226 N GLY A 17 -2.954 12.808 -2.332 1.00 1.00 N ATOM 227 CA GLY A 17 -3.685 13.749 -1.508 1.00 1.00 C ATOM 228 C GLY A 17 -3.886 15.048 -2.295 1.00 1.00 C ATOM 229 O GLY A 17 -3.325 15.198 -3.387 1.00 1.00 O ATOM 0 H GLY A 17 -3.559 12.187 -2.869 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -4.649 13.329 -1.222 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -3.137 13.948 -0.587 1.00 1.00 H new ATOM 233 N PRO A 18 -4.697 15.990 -1.789 1.00 1.00 N ATOM 234 CA PRO A 18 -5.047 17.198 -2.527 1.00 1.00 C ATOM 235 C PRO A 18 -3.848 18.138 -2.710 1.00 1.00 C ATOM 236 O PRO A 18 -3.666 18.716 -3.784 1.00 1.00 O ATOM 237 CB PRO A 18 -6.193 17.837 -1.732 1.00 1.00 C ATOM 238 CG PRO A 18 -6.041 17.288 -0.311 1.00 1.00 C ATOM 239 CD PRO A 18 -5.408 15.911 -0.520 1.00 1.00 C ATOM 0 HA PRO A 18 -5.356 16.972 -3.547 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -6.124 18.925 -1.745 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -7.162 17.574 -2.156 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -5.408 17.931 0.301 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -7.004 17.214 0.195 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -4.727 15.666 0.295 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -6.169 15.131 -0.546 1.00 1.00 H new ATOM 247 N CYS A 19 -3.019 18.292 -1.674 1.00 1.00 N ATOM 248 CA CYS A 19 -1.910 19.239 -1.659 1.00 1.00 C ATOM 249 C CYS A 19 -0.888 18.911 -2.742 1.00 1.00 C ATOM 250 O CYS A 19 -0.854 17.807 -3.286 1.00 1.00 O ATOM 251 CB CYS A 19 -1.246 19.263 -0.279 1.00 1.00 C ATOM 252 SG CYS A 19 -2.446 19.343 1.067 1.00 1.00 S ATOM 0 H CYS A 19 -3.104 17.753 -0.812 1.00 1.00 H new ATOM 0 HA CYS A 19 -2.311 20.230 -1.870 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -0.631 18.371 -0.160 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -0.577 20.122 -0.216 1.00 1.00 H new ATOM 257 N ARG A 20 -0.034 19.887 -3.043 1.00 1.00 N ATOM 258 CA ARG A 20 0.955 19.827 -4.127 1.00 1.00 C ATOM 259 C ARG A 20 2.401 19.933 -3.629 1.00 1.00 C ATOM 260 O ARG A 20 3.316 20.238 -4.387 1.00 1.00 O ATOM 261 CB ARG A 20 0.652 20.857 -5.210 1.00 1.00 C ATOM 262 CG ARG A 20 -0.656 20.697 -6.013 1.00 1.00 C ATOM 263 CD ARG A 20 -0.848 19.417 -6.847 1.00 1.00 C ATOM 264 NE ARG A 20 -1.288 18.261 -6.045 1.00 1.00 N ATOM 265 CZ ARG A 20 -1.326 16.972 -6.403 1.00 1.00 C ATOM 266 NH1 ARG A 20 -1.060 16.583 -7.648 1.00 1.00 N ATOM 267 NH2 ARG A 20 -1.618 16.048 -5.503 1.00 1.00 N ATOM 0 H ARG A 20 -0.007 20.767 -2.528 1.00 1.00 H new ATOM 0 HA ARG A 20 0.865 18.836 -4.572 1.00 1.00 H new ATOM 0 HB2 ARG A 20 0.638 21.841 -4.741 1.00 1.00 H new ATOM 0 HB3 ARG A 20 1.481 20.852 -5.917 1.00 1.00 H new ATOM 0 HG2 ARG A 20 -1.487 20.765 -5.311 1.00 1.00 H new ATOM 0 HG3 ARG A 20 -0.738 21.549 -6.688 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -1.582 19.608 -7.630 1.00 1.00 H new ATOM 0 HD3 ARG A 20 0.091 19.170 -7.343 1.00 1.00 H new ATOM 0 HE ARG A 20 -1.603 18.470 -5.098 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -0.819 17.275 -8.358 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -1.097 15.593 -7.892 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -1.813 16.319 -4.539 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -1.648 15.065 -5.773 1.00 1.00 H new ATOM 281 N GLY A 21 2.570 19.834 -2.321 1.00 1.00 N ATOM 282 CA GLY A 21 3.891 19.757 -1.704 1.00 1.00 C ATOM 283 C GLY A 21 4.353 18.330 -2.040 1.00 1.00 C ATOM 284 O GLY A 21 3.498 17.509 -2.372 1.00 1.00 O ATOM 0 H GLY A 21 1.799 19.804 -1.654 1.00 1.00 H new ATOM 0 HA2 GLY A 21 4.570 20.506 -2.111 1.00 1.00 H new ATOM 0 HA3 GLY A 21 3.843 19.922 -0.628 1.00 1.00 H new ATOM 288 N TRP A 22 5.635 17.973 -1.928 1.00 1.00 N ATOM 289 CA TRP A 22 6.106 16.667 -2.374 1.00 1.00 C ATOM 290 C TRP A 22 6.902 15.995 -1.262 1.00 1.00 C ATOM 291 O TRP A 22 7.970 16.457 -0.875 1.00 1.00 O ATOM 292 CB TRP A 22 6.882 16.811 -3.692 1.00 1.00 C ATOM 293 CG TRP A 22 6.132 17.469 -4.823 1.00 1.00 C ATOM 294 CD1 TRP A 22 6.625 18.470 -5.584 1.00 1.00 C ATOM 295 CD2 TRP A 22 4.766 17.243 -5.315 1.00 1.00 C ATOM 296 NE1 TRP A 22 5.659 18.913 -6.464 1.00 1.00 N ATOM 297 CE2 TRP A 22 4.487 18.198 -6.338 1.00 1.00 C ATOM 298 CE3 TRP A 22 3.713 16.363 -4.979 1.00 1.00 C ATOM 299 CZ2 TRP A 22 3.231 18.290 -6.965 1.00 1.00 C ATOM 300 CZ3 TRP A 22 2.465 16.413 -5.620 1.00 1.00 C ATOM 301 CH2 TRP A 22 2.234 17.366 -6.622 1.00 1.00 C ATOM 0 H TRP A 22 6.361 18.571 -1.533 1.00 1.00 H new ATOM 0 HA TRP A 22 5.262 16.010 -2.587 1.00 1.00 H new ATOM 0 HB2 TRP A 22 7.788 17.385 -3.498 1.00 1.00 H new ATOM 0 HB3 TRP A 22 7.197 15.819 -4.017 1.00 1.00 H new ATOM 0 HD1 TRP A 22 7.628 18.865 -5.514 1.00 1.00 H new ATOM 0 HE1 TRP A 22 5.795 19.676 -7.127 1.00 1.00 H new ATOM 0 HE3 TRP A 22 3.873 15.628 -4.204 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 3.038 19.059 -7.698 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 1.685 15.719 -5.342 1.00 1.00 H new ATOM 0 HH2 TRP A 22 1.283 17.388 -7.133 1.00 1.00 H new ATOM 312 N GLU A 23 6.328 14.911 -0.759 1.00 1.00 N ATOM 313 CA GLU A 23 6.731 14.087 0.370 1.00 1.00 C ATOM 314 C GLU A 23 6.823 12.631 -0.141 1.00 1.00 C ATOM 315 O GLU A 23 5.810 12.100 -0.607 1.00 1.00 O ATOM 316 CB GLU A 23 5.650 14.284 1.457 1.00 1.00 C ATOM 317 CG GLU A 23 5.666 13.303 2.635 1.00 1.00 C ATOM 318 CD GLU A 23 6.849 13.423 3.596 1.00 1.00 C ATOM 319 OE1 GLU A 23 7.975 13.674 3.136 1.00 1.00 O ATOM 320 OE2 GLU A 23 6.638 13.054 4.777 1.00 1.00 O ATOM 0 H GLU A 23 5.473 14.548 -1.180 1.00 1.00 H new ATOM 0 HA GLU A 23 7.699 14.349 0.796 1.00 1.00 H new ATOM 0 HB2 GLU A 23 5.749 15.294 1.855 1.00 1.00 H new ATOM 0 HB3 GLU A 23 4.672 14.224 0.979 1.00 1.00 H new ATOM 0 HG2 GLU A 23 4.746 13.437 3.205 1.00 1.00 H new ATOM 0 HG3 GLU A 23 5.650 12.289 2.237 1.00 1.00 H new ATOM 327 N PRO A 24 7.993 11.964 -0.145 1.00 1.00 N ATOM 328 CA PRO A 24 8.125 10.582 -0.604 1.00 1.00 C ATOM 329 C PRO A 24 7.412 9.605 0.334 1.00 1.00 C ATOM 330 O PRO A 24 7.489 9.672 1.566 1.00 1.00 O ATOM 331 CB PRO A 24 9.631 10.313 -0.677 1.00 1.00 C ATOM 332 CG PRO A 24 10.216 11.267 0.362 1.00 1.00 C ATOM 333 CD PRO A 24 9.285 12.475 0.282 1.00 1.00 C ATOM 0 HA PRO A 24 7.653 10.437 -1.576 1.00 1.00 H new ATOM 0 HB2 PRO A 24 9.865 9.274 -0.444 1.00 1.00 H new ATOM 0 HB3 PRO A 24 10.026 10.513 -1.673 1.00 1.00 H new ATOM 0 HG2 PRO A 24 10.220 10.825 1.359 1.00 1.00 H new ATOM 0 HG3 PRO A 24 11.246 11.535 0.129 1.00 1.00 H new ATOM 0 HD2 PRO A 24 9.207 12.971 1.249 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.665 13.213 -0.425 1.00 1.00 H new ATOM 341 N ARG A 25 6.734 8.639 -0.274 1.00 1.00 N ATOM 342 CA ARG A 25 6.071 7.512 0.376 1.00 1.00 C ATOM 343 C ARG A 25 6.300 6.269 -0.466 1.00 1.00 C ATOM 344 O ARG A 25 6.958 6.339 -1.500 1.00 1.00 O ATOM 345 CB ARG A 25 4.572 7.820 0.538 1.00 1.00 C ATOM 346 CG ARG A 25 4.291 8.871 1.611 1.00 1.00 C ATOM 347 CD ARG A 25 4.618 8.386 3.024 1.00 1.00 C ATOM 348 NE ARG A 25 4.282 9.410 4.021 1.00 1.00 N ATOM 349 CZ ARG A 25 5.117 10.359 4.473 1.00 1.00 C ATOM 350 NH1 ARG A 25 6.389 10.408 4.093 1.00 1.00 N ATOM 351 NH2 ARG A 25 4.677 11.280 5.321 1.00 1.00 N ATOM 0 H ARG A 25 6.625 8.619 -1.288 1.00 1.00 H new ATOM 0 HA ARG A 25 6.482 7.341 1.371 1.00 1.00 H new ATOM 0 HB2 ARG A 25 4.173 8.166 -0.415 1.00 1.00 H new ATOM 0 HB3 ARG A 25 4.043 6.901 0.790 1.00 1.00 H new ATOM 0 HG2 ARG A 25 4.874 9.766 1.396 1.00 1.00 H new ATOM 0 HG3 ARG A 25 3.240 9.157 1.565 1.00 1.00 H new ATOM 0 HD2 ARG A 25 4.064 7.471 3.236 1.00 1.00 H new ATOM 0 HD3 ARG A 25 5.678 8.140 3.092 1.00 1.00 H new ATOM 0 HE ARG A 25 3.336 9.399 4.402 1.00 1.00 H new ATOM 0 HH11 ARG A 25 6.754 9.713 3.442 1.00 1.00 H new ATOM 0 HH12 ARG A 25 7.001 11.141 4.453 1.00 1.00 H new ATOM 0 HH21 ARG A 25 3.705 11.267 5.629 1.00 1.00 H new ATOM 0 HH22 ARG A 25 5.311 12.001 5.665 1.00 1.00 H new ATOM 365 N TRP A 26 5.773 5.134 -0.026 1.00 1.00 N ATOM 366 CA TRP A 26 5.772 3.867 -0.739 1.00 1.00 C ATOM 367 C TRP A 26 4.313 3.519 -1.029 1.00 1.00 C ATOM 368 O TRP A 26 3.456 3.822 -0.203 1.00 1.00 O ATOM 369 CB TRP A 26 6.442 2.806 0.149 1.00 1.00 C ATOM 370 CG TRP A 26 7.936 2.839 0.199 1.00 1.00 C ATOM 371 CD1 TRP A 26 8.697 3.650 0.970 1.00 1.00 C ATOM 372 CD2 TRP A 26 8.869 2.033 -0.570 1.00 1.00 C ATOM 373 NE1 TRP A 26 10.033 3.399 0.724 1.00 1.00 N ATOM 374 CE2 TRP A 26 10.197 2.437 -0.251 1.00 1.00 C ATOM 375 CE3 TRP A 26 8.717 1.003 -1.519 1.00 1.00 C ATOM 376 CZ2 TRP A 26 11.317 1.863 -0.874 1.00 1.00 C ATOM 377 CZ3 TRP A 26 9.818 0.513 -2.234 1.00 1.00 C ATOM 378 CH2 TRP A 26 11.119 0.907 -1.886 1.00 1.00 C ATOM 0 H TRP A 26 5.313 5.071 0.882 1.00 1.00 H new ATOM 0 HA TRP A 26 6.326 3.917 -1.677 1.00 1.00 H new ATOM 0 HB2 TRP A 26 6.062 2.919 1.164 1.00 1.00 H new ATOM 0 HB3 TRP A 26 6.132 1.821 -0.200 1.00 1.00 H new ATOM 0 HD1 TRP A 26 8.318 4.381 1.670 1.00 1.00 H new ATOM 0 HE1 TRP A 26 10.802 3.867 1.204 1.00 1.00 H new ATOM 0 HE3 TRP A 26 7.737 0.585 -1.698 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 12.315 2.151 -0.580 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 9.665 -0.170 -3.056 1.00 1.00 H new ATOM 0 HH2 TRP A 26 11.968 0.476 -2.395 1.00 1.00 H new ATOM 389 N ALA A 27 4.009 2.917 -2.179 1.00 1.00 N ATOM 390 CA ALA A 27 2.672 2.421 -2.496 1.00 1.00 C ATOM 391 C ALA A 27 2.798 1.112 -3.256 1.00 1.00 C ATOM 392 O ALA A 27 3.740 0.935 -4.039 1.00 1.00 O ATOM 393 CB ALA A 27 1.843 3.415 -3.318 1.00 1.00 C ATOM 0 H ALA A 27 4.690 2.759 -2.922 1.00 1.00 H new ATOM 0 HA ALA A 27 2.145 2.276 -1.553 1.00 1.00 H new ATOM 0 HB1 ALA A 27 0.861 2.989 -3.521 1.00 1.00 H new ATOM 0 HB2 ALA A 27 1.727 4.343 -2.758 1.00 1.00 H new ATOM 0 HB3 ALA A 27 2.351 3.621 -4.260 1.00 1.00 H new ATOM 399 N TYR A 28 1.836 0.218 -3.045 1.00 1.00 N ATOM 400 CA TYR A 28 1.748 -1.042 -3.759 1.00 1.00 C ATOM 401 C TYR A 28 1.151 -0.809 -5.139 1.00 1.00 C ATOM 402 O TYR A 28 0.247 0.005 -5.306 1.00 1.00 O ATOM 403 CB TYR A 28 0.877 -2.042 -2.994 1.00 1.00 C ATOM 404 CG TYR A 28 0.661 -3.328 -3.773 1.00 1.00 C ATOM 405 CD1 TYR A 28 1.704 -4.259 -3.935 1.00 1.00 C ATOM 406 CD2 TYR A 28 -0.570 -3.548 -4.413 1.00 1.00 C ATOM 407 CE1 TYR A 28 1.516 -5.406 -4.731 1.00 1.00 C ATOM 408 CE2 TYR A 28 -0.782 -4.716 -5.161 1.00 1.00 C ATOM 409 CZ TYR A 28 0.260 -5.650 -5.333 1.00 1.00 C ATOM 410 OH TYR A 28 0.037 -6.755 -6.097 1.00 1.00 O ATOM 0 H TYR A 28 1.089 0.355 -2.364 1.00 1.00 H new ATOM 0 HA TYR A 28 2.753 -1.453 -3.854 1.00 1.00 H new ATOM 0 HB2 TYR A 28 1.346 -2.273 -2.038 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -0.088 -1.586 -2.773 1.00 1.00 H new ATOM 0 HD1 TYR A 28 2.653 -4.093 -3.447 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -1.358 -2.814 -4.329 1.00 1.00 H new ATOM 0 HE1 TYR A 28 2.331 -6.099 -4.881 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -1.748 -4.900 -5.607 1.00 1.00 H new ATOM 0 HH TYR A 28 0.860 -7.284 -6.155 1.00 1.00 H new ATOM 420 N SER A 29 1.751 -1.390 -6.168 1.00 1.00 N ATOM 421 CA SER A 29 1.240 -1.387 -7.522 1.00 1.00 C ATOM 422 C SER A 29 0.939 -2.819 -7.968 1.00 1.00 C ATOM 423 O SER A 29 1.903 -3.555 -8.191 1.00 1.00 O ATOM 424 CB SER A 29 2.273 -0.649 -8.357 1.00 1.00 C ATOM 425 OG SER A 29 2.097 0.717 -8.026 1.00 1.00 O ATOM 0 H SER A 29 2.635 -1.891 -6.075 1.00 1.00 H new ATOM 0 HA SER A 29 0.286 -0.871 -7.630 1.00 1.00 H new ATOM 0 HB2 SER A 29 3.283 -0.985 -8.124 1.00 1.00 H new ATOM 0 HB3 SER A 29 2.117 -0.821 -9.422 1.00 1.00 H new ATOM 0 HG SER A 29 2.848 1.239 -8.379 1.00 1.00 H new ATOM 431 N PRO A 30 -0.329 -3.208 -8.205 1.00 1.00 N ATOM 432 CA PRO A 30 -0.633 -4.524 -8.760 1.00 1.00 C ATOM 433 C PRO A 30 -0.145 -4.618 -10.207 1.00 1.00 C ATOM 434 O PRO A 30 0.331 -5.662 -10.633 1.00 1.00 O ATOM 435 CB PRO A 30 -2.152 -4.697 -8.649 1.00 1.00 C ATOM 436 CG PRO A 30 -2.690 -3.270 -8.551 1.00 1.00 C ATOM 437 CD PRO A 30 -1.558 -2.488 -7.887 1.00 1.00 C ATOM 0 HA PRO A 30 -0.124 -5.322 -8.219 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -2.557 -5.216 -9.518 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -2.422 -5.285 -7.772 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -2.930 -2.866 -9.535 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -3.604 -3.229 -7.958 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -1.519 -1.465 -8.262 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -1.706 -2.427 -6.809 1.00 1.00 H new ATOM 445 N LEU A 31 -0.165 -3.498 -10.941 1.00 1.00 N ATOM 446 CA LEU A 31 0.356 -3.382 -12.303 1.00 1.00 C ATOM 447 C LEU A 31 1.876 -3.577 -12.381 1.00 1.00 C ATOM 448 O LEU A 31 2.413 -3.724 -13.473 1.00 1.00 O ATOM 449 CB LEU A 31 -0.051 -2.030 -12.897 1.00 1.00 C ATOM 450 CG LEU A 31 -1.512 -2.050 -13.383 1.00 1.00 C ATOM 451 CD1 LEU A 31 -1.977 -0.615 -13.588 1.00 1.00 C ATOM 452 CD2 LEU A 31 -1.694 -2.822 -14.698 1.00 1.00 C ATOM 0 H LEU A 31 -0.556 -2.624 -10.590 1.00 1.00 H new ATOM 0 HA LEU A 31 -0.084 -4.188 -12.890 1.00 1.00 H new ATOM 0 HB2 LEU A 31 0.075 -1.248 -12.148 1.00 1.00 H new ATOM 0 HB3 LEU A 31 0.608 -1.783 -13.729 1.00 1.00 H new ATOM 0 HG LEU A 31 -2.103 -2.560 -12.622 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -3.011 -0.613 -13.933 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -1.908 -0.072 -12.645 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -1.346 -0.131 -14.333 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -2.744 -2.801 -14.990 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -1.091 -2.358 -15.479 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -1.376 -3.855 -14.560 1.00 1.00 H new ATOM 464 N LEU A 32 2.574 -3.548 -11.243 1.00 1.00 N ATOM 465 CA LEU A 32 4.001 -3.840 -11.112 1.00 1.00 C ATOM 466 C LEU A 32 4.220 -5.087 -10.249 1.00 1.00 C ATOM 467 O LEU A 32 5.356 -5.508 -10.058 1.00 1.00 O ATOM 468 CB LEU A 32 4.674 -2.622 -10.468 1.00 1.00 C ATOM 469 CG LEU A 32 4.960 -1.492 -11.476 1.00 1.00 C ATOM 470 CD1 LEU A 32 5.282 -0.193 -10.729 1.00 1.00 C ATOM 471 CD2 LEU A 32 6.132 -1.831 -12.405 1.00 1.00 C ATOM 0 H LEU A 32 2.141 -3.310 -10.351 1.00 1.00 H new ATOM 0 HA LEU A 32 4.433 -4.038 -12.093 1.00 1.00 H new ATOM 0 HB2 LEU A 32 4.035 -2.239 -9.672 1.00 1.00 H new ATOM 0 HB3 LEU A 32 5.610 -2.933 -10.004 1.00 1.00 H new ATOM 0 HG LEU A 32 4.064 -1.371 -12.085 1.00 1.00 H new ATOM 0 HD11 LEU A 32 5.483 0.600 -11.449 1.00 1.00 H new ATOM 0 HD12 LEU A 32 4.433 0.089 -10.106 1.00 1.00 H new ATOM 0 HD13 LEU A 32 6.159 -0.343 -10.100 1.00 1.00 H new ATOM 0 HD21 LEU A 32 6.297 -1.006 -13.098 1.00 1.00 H new ATOM 0 HD22 LEU A 32 7.032 -1.992 -11.811 1.00 1.00 H new ATOM 0 HD23 LEU A 32 5.901 -2.736 -12.967 1.00 1.00 H new ATOM 483 N GLN A 33 3.126 -5.634 -9.712 1.00 1.00 N ATOM 484 CA GLN A 33 2.989 -6.725 -8.763 1.00 1.00 C ATOM 485 C GLN A 33 4.021 -6.526 -7.633 1.00 1.00 C ATOM 486 O GLN A 33 4.688 -7.467 -7.204 1.00 1.00 O ATOM 487 CB GLN A 33 3.078 -8.063 -9.527 1.00 1.00 C ATOM 488 CG GLN A 33 2.451 -9.291 -8.837 1.00 1.00 C ATOM 489 CD GLN A 33 2.561 -9.365 -7.315 1.00 1.00 C ATOM 490 OE1 GLN A 33 1.889 -8.624 -6.603 1.00 1.00 O ATOM 491 NE2 GLN A 33 3.365 -10.271 -6.780 1.00 1.00 N ATOM 0 H GLN A 33 2.207 -5.273 -9.969 1.00 1.00 H new ATOM 0 HA GLN A 33 2.017 -6.741 -8.270 1.00 1.00 H new ATOM 0 HB2 GLN A 33 2.598 -7.935 -10.497 1.00 1.00 H new ATOM 0 HB3 GLN A 33 4.129 -8.278 -9.717 1.00 1.00 H new ATOM 0 HG2 GLN A 33 1.394 -9.325 -9.102 1.00 1.00 H new ATOM 0 HG3 GLN A 33 2.913 -10.186 -9.254 1.00 1.00 H new ATOM 0 HE21 GLN A 33 3.918 -10.881 -7.382 1.00 1.00 H new ATOM 0 HE22 GLN A 33 3.431 -10.359 -5.766 1.00 1.00 H new ATOM 500 N GLN A 34 4.214 -5.277 -7.185 1.00 1.00 N ATOM 501 CA GLN A 34 5.203 -4.925 -6.169 1.00 1.00 C ATOM 502 C GLN A 34 4.950 -3.490 -5.719 1.00 1.00 C ATOM 503 O GLN A 34 4.238 -2.715 -6.364 1.00 1.00 O ATOM 504 CB GLN A 34 6.629 -5.060 -6.753 1.00 1.00 C ATOM 505 CG GLN A 34 7.846 -5.023 -5.810 1.00 1.00 C ATOM 506 CD GLN A 34 7.623 -5.525 -4.386 1.00 1.00 C ATOM 507 OE1 GLN A 34 7.584 -4.717 -3.464 1.00 1.00 O ATOM 508 NE2 GLN A 34 7.478 -6.815 -4.155 1.00 1.00 N ATOM 0 H GLN A 34 3.679 -4.478 -7.525 1.00 1.00 H new ATOM 0 HA GLN A 34 5.116 -5.597 -5.315 1.00 1.00 H new ATOM 0 HB2 GLN A 34 6.669 -6.002 -7.300 1.00 1.00 H new ATOM 0 HB3 GLN A 34 6.759 -4.262 -7.484 1.00 1.00 H new ATOM 0 HG2 GLN A 34 8.643 -5.616 -6.259 1.00 1.00 H new ATOM 0 HG3 GLN A 34 8.204 -3.995 -5.757 1.00 1.00 H new ATOM 0 HE21 GLN A 34 7.512 -7.479 -4.929 1.00 1.00 H new ATOM 0 HE22 GLN A 34 7.332 -7.149 -3.202 1.00 1.00 H new ATOM 517 N CYS A 35 5.582 -3.117 -4.618 1.00 1.00 N ATOM 518 CA CYS A 35 5.586 -1.779 -4.079 1.00 1.00 C ATOM 519 C CYS A 35 6.719 -0.975 -4.675 1.00 1.00 C ATOM 520 O CYS A 35 7.779 -1.498 -5.020 1.00 1.00 O ATOM 521 CB CYS A 35 5.754 -1.824 -2.564 1.00 1.00 C ATOM 522 SG CYS A 35 4.309 -2.452 -1.694 1.00 1.00 S ATOM 0 H CYS A 35 6.127 -3.771 -4.056 1.00 1.00 H new ATOM 0 HA CYS A 35 4.636 -1.307 -4.329 1.00 1.00 H new ATOM 0 HB2 CYS A 35 6.613 -2.449 -2.321 1.00 1.00 H new ATOM 0 HB3 CYS A 35 5.977 -0.820 -2.202 1.00 1.00 H new ATOM 527 N HIS A 36 6.512 0.334 -4.736 1.00 1.00 N ATOM 528 CA HIS A 36 7.552 1.267 -5.166 1.00 1.00 C ATOM 529 C HIS A 36 7.401 2.623 -4.469 1.00 1.00 C ATOM 530 O HIS A 36 6.291 2.951 -4.044 1.00 1.00 O ATOM 531 CB HIS A 36 7.521 1.408 -6.700 1.00 1.00 C ATOM 532 CG HIS A 36 6.263 2.043 -7.246 1.00 1.00 C ATOM 533 ND1 HIS A 36 6.015 3.404 -7.313 1.00 1.00 N ATOM 534 CD2 HIS A 36 5.157 1.389 -7.718 1.00 1.00 C ATOM 535 CE1 HIS A 36 4.777 3.576 -7.806 1.00 1.00 C ATOM 536 NE2 HIS A 36 4.250 2.367 -8.068 1.00 1.00 N ATOM 0 H HIS A 36 5.627 0.779 -4.492 1.00 1.00 H new ATOM 0 HA HIS A 36 8.525 0.870 -4.877 1.00 1.00 H new ATOM 0 HB2 HIS A 36 8.379 2.002 -7.015 1.00 1.00 H new ATOM 0 HB3 HIS A 36 7.637 0.420 -7.145 1.00 1.00 H new ATOM 0 HD1 HIS A 36 6.659 4.145 -7.037 1.00 1.00 H new ATOM 0 HD2 HIS A 36 5.022 0.321 -7.800 1.00 1.00 H new ATOM 0 HE1 HIS A 36 4.288 4.525 -7.965 1.00 1.00 H new ATOM 545 N PRO A 37 8.477 3.426 -4.359 1.00 1.00 N ATOM 546 CA PRO A 37 8.387 4.785 -3.836 1.00 1.00 C ATOM 547 C PRO A 37 7.482 5.640 -4.735 1.00 1.00 C ATOM 548 O PRO A 37 7.352 5.330 -5.925 1.00 1.00 O ATOM 549 CB PRO A 37 9.818 5.337 -3.831 1.00 1.00 C ATOM 550 CG PRO A 37 10.693 4.087 -3.842 1.00 1.00 C ATOM 551 CD PRO A 37 9.864 3.080 -4.632 1.00 1.00 C ATOM 0 HA PRO A 37 7.956 4.801 -2.835 1.00 1.00 H new ATOM 0 HB2 PRO A 37 10.007 5.965 -4.702 1.00 1.00 H new ATOM 0 HB3 PRO A 37 10.007 5.949 -2.949 1.00 1.00 H new ATOM 0 HG2 PRO A 37 11.656 4.275 -4.317 1.00 1.00 H new ATOM 0 HG3 PRO A 37 10.900 3.733 -2.832 1.00 1.00 H new ATOM 0 HD2 PRO A 37 10.082 3.141 -5.698 1.00 1.00 H new ATOM 0 HD3 PRO A 37 10.083 2.059 -4.320 1.00 1.00 H new ATOM 559 N PHE A 38 6.891 6.727 -4.237 1.00 1.00 N ATOM 560 CA PHE A 38 6.113 7.650 -5.048 1.00 1.00 C ATOM 561 C PHE A 38 6.090 9.013 -4.369 1.00 1.00 C ATOM 562 O PHE A 38 6.457 9.134 -3.199 1.00 1.00 O ATOM 563 CB PHE A 38 4.690 7.112 -5.305 1.00 1.00 C ATOM 564 CG PHE A 38 3.676 7.291 -4.187 1.00 1.00 C ATOM 565 CD1 PHE A 38 3.706 6.464 -3.049 1.00 1.00 C ATOM 566 CD2 PHE A 38 2.655 8.253 -4.314 1.00 1.00 C ATOM 567 CE1 PHE A 38 2.706 6.583 -2.066 1.00 1.00 C ATOM 568 CE2 PHE A 38 1.659 8.367 -3.330 1.00 1.00 C ATOM 569 CZ PHE A 38 1.674 7.524 -2.205 1.00 1.00 C ATOM 0 H PHE A 38 6.942 6.989 -3.253 1.00 1.00 H new ATOM 0 HA PHE A 38 6.583 7.753 -6.026 1.00 1.00 H new ATOM 0 HB2 PHE A 38 4.299 7.599 -6.199 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.765 6.048 -5.528 1.00 1.00 H new ATOM 0 HD1 PHE A 38 4.497 5.738 -2.930 1.00 1.00 H new ATOM 0 HD2 PHE A 38 2.638 8.907 -5.173 1.00 1.00 H new ATOM 0 HE1 PHE A 38 2.733 5.944 -1.196 1.00 1.00 H new ATOM 0 HE2 PHE A 38 0.878 9.105 -3.438 1.00 1.00 H new ATOM 0 HZ PHE A 38 0.900 7.600 -1.456 1.00 1.00 H new ATOM 579 N VAL A 39 5.662 10.028 -5.115 1.00 1.00 N ATOM 580 CA VAL A 39 5.524 11.389 -4.637 1.00 1.00 C ATOM 581 C VAL A 39 4.086 11.555 -4.140 1.00 1.00 C ATOM 582 O VAL A 39 3.136 11.482 -4.924 1.00 1.00 O ATOM 583 CB VAL A 39 5.912 12.355 -5.776 1.00 1.00 C ATOM 584 CG1 VAL A 39 5.507 13.793 -5.466 1.00 1.00 C ATOM 585 CG2 VAL A 39 7.429 12.323 -6.024 1.00 1.00 C ATOM 0 H VAL A 39 5.396 9.917 -6.094 1.00 1.00 H new ATOM 0 HA VAL A 39 6.188 11.618 -3.804 1.00 1.00 H new ATOM 0 HB VAL A 39 5.377 12.018 -6.664 1.00 1.00 H new ATOM 0 HG11 VAL A 39 5.799 14.440 -6.294 1.00 1.00 H new ATOM 0 HG12 VAL A 39 4.427 13.845 -5.328 1.00 1.00 H new ATOM 0 HG13 VAL A 39 6.006 14.123 -4.555 1.00 1.00 H new ATOM 0 HG21 VAL A 39 7.680 13.011 -6.831 1.00 1.00 H new ATOM 0 HG22 VAL A 39 7.953 12.622 -5.116 1.00 1.00 H new ATOM 0 HG23 VAL A 39 7.731 11.313 -6.301 1.00 1.00 H new ATOM 595 N TYR A 40 3.953 11.760 -2.836 1.00 1.00 N ATOM 596 CA TYR A 40 2.755 12.071 -2.070 1.00 1.00 C ATOM 597 C TYR A 40 2.835 13.542 -1.634 1.00 1.00 C ATOM 598 O TYR A 40 3.855 14.182 -1.886 1.00 1.00 O ATOM 599 CB TYR A 40 2.695 11.040 -0.936 1.00 1.00 C ATOM 600 CG TYR A 40 1.887 11.377 0.293 1.00 1.00 C ATOM 601 CD1 TYR A 40 0.481 11.393 0.287 1.00 1.00 C ATOM 602 CD2 TYR A 40 2.585 11.647 1.481 1.00 1.00 C ATOM 603 CE1 TYR A 40 -0.215 11.657 1.480 1.00 1.00 C ATOM 604 CE2 TYR A 40 1.897 11.815 2.687 1.00 1.00 C ATOM 605 CZ TYR A 40 0.488 11.821 2.692 1.00 1.00 C ATOM 606 OH TYR A 40 -0.174 11.990 3.860 1.00 1.00 O ATOM 0 H TYR A 40 4.769 11.707 -2.226 1.00 1.00 H new ATOM 0 HA TYR A 40 1.821 11.991 -2.625 1.00 1.00 H new ATOM 0 HB2 TYR A 40 2.300 10.112 -1.350 1.00 1.00 H new ATOM 0 HB3 TYR A 40 3.717 10.836 -0.617 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -0.061 11.204 -0.628 1.00 1.00 H new ATOM 0 HD2 TYR A 40 3.662 11.726 1.463 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -1.292 11.735 1.468 1.00 1.00 H new ATOM 0 HE2 TYR A 40 2.443 11.940 3.610 1.00 1.00 H new ATOM 0 HH TYR A 40 -1.028 12.440 3.690 1.00 1.00 H new ATOM 616 N GLY A 41 1.782 14.098 -1.025 1.00 1.00 N ATOM 617 CA GLY A 41 1.702 15.516 -0.689 1.00 1.00 C ATOM 618 C GLY A 41 1.570 15.859 0.791 1.00 1.00 C ATOM 619 O GLY A 41 1.282 17.009 1.117 1.00 1.00 O ATOM 0 H GLY A 41 0.955 13.567 -0.751 1.00 1.00 H new ATOM 0 HA2 GLY A 41 2.594 16.009 -1.075 1.00 1.00 H new ATOM 0 HA3 GLY A 41 0.849 15.944 -1.216 1.00 1.00 H new ATOM 623 N GLY A 42 1.755 14.890 1.685 1.00 1.00 N ATOM 624 CA GLY A 42 1.800 15.068 3.135 1.00 1.00 C ATOM 625 C GLY A 42 0.456 15.225 3.834 1.00 1.00 C ATOM 626 O GLY A 42 0.318 14.747 4.957 1.00 1.00 O ATOM 0 H GLY A 42 1.883 13.917 1.407 1.00 1.00 H new ATOM 0 HA2 GLY A 42 2.315 14.211 3.570 1.00 1.00 H new ATOM 0 HA3 GLY A 42 2.405 15.948 3.354 1.00 1.00 H new ATOM 630 N CYS A 43 -0.514 15.876 3.200 1.00 1.00 N ATOM 631 CA CYS A 43 -1.878 15.983 3.706 1.00 1.00 C ATOM 632 C CYS A 43 -2.674 14.705 3.386 1.00 1.00 C ATOM 633 O CYS A 43 -2.087 13.692 2.994 1.00 1.00 O ATOM 634 CB CYS A 43 -2.499 17.282 3.200 1.00 1.00 C ATOM 635 SG CYS A 43 -2.782 17.378 1.428 1.00 1.00 S ATOM 0 H CYS A 43 -0.373 16.351 2.308 1.00 1.00 H new ATOM 0 HA CYS A 43 -1.891 16.047 4.794 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -3.452 17.429 3.709 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -1.851 18.109 3.490 1.00 1.00 H new ATOM 640 N GLU A 44 -3.978 14.719 3.668 1.00 1.00 N ATOM 641 CA GLU A 44 -4.951 13.629 3.565 1.00 1.00 C ATOM 642 C GLU A 44 -4.669 12.677 2.395 1.00 1.00 C ATOM 643 O GLU A 44 -4.446 13.113 1.266 1.00 1.00 O ATOM 644 CB GLU A 44 -6.379 14.175 3.402 1.00 1.00 C ATOM 645 CG GLU A 44 -6.821 15.104 4.538 1.00 1.00 C ATOM 646 CD GLU A 44 -6.254 16.515 4.361 1.00 1.00 C ATOM 647 OE1 GLU A 44 -6.714 17.233 3.448 1.00 1.00 O ATOM 648 OE2 GLU A 44 -5.262 16.810 5.065 1.00 1.00 O ATOM 0 H GLU A 44 -4.421 15.573 4.006 1.00 1.00 H new ATOM 0 HA GLU A 44 -4.857 13.070 4.496 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -6.446 14.715 2.457 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -7.073 13.337 3.340 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -7.910 15.149 4.570 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -6.491 14.695 5.493 1.00 1.00 H new ATOM 655 N GLY A 45 -4.737 11.367 2.636 1.00 1.00 N ATOM 656 CA GLY A 45 -4.594 10.343 1.614 1.00 1.00 C ATOM 657 C GLY A 45 -5.353 9.091 2.037 1.00 1.00 C ATOM 658 O GLY A 45 -5.815 8.997 3.177 1.00 1.00 O ATOM 0 H GLY A 45 -4.897 10.986 3.569 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -4.978 10.709 0.662 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -3.540 10.109 1.464 1.00 1.00 H new ATOM 662 N ASN A 46 -5.456 8.117 1.130 1.00 1.00 N ATOM 663 CA ASN A 46 -6.176 6.869 1.380 1.00 1.00 C ATOM 664 C ASN A 46 -5.174 5.820 1.890 1.00 1.00 C ATOM 665 O ASN A 46 -4.002 6.110 2.124 1.00 1.00 O ATOM 666 CB ASN A 46 -6.905 6.351 0.123 1.00 1.00 C ATOM 667 CG ASN A 46 -7.976 7.248 -0.484 1.00 1.00 C ATOM 668 OD1 ASN A 46 -7.840 8.464 -0.528 1.00 1.00 O ATOM 669 ND2 ASN A 46 -9.030 6.660 -1.023 1.00 1.00 N ATOM 0 H ASN A 46 -5.041 8.173 0.200 1.00 1.00 H new ATOM 0 HA ASN A 46 -6.945 7.057 2.129 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -6.156 6.154 -0.644 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -7.367 5.395 0.371 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -9.746 7.221 -1.485 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -9.127 5.646 -0.977 1.00 1.00 H new ATOM 676 N GLY A 47 -5.637 4.575 2.023 1.00 1.00 N ATOM 677 CA GLY A 47 -4.906 3.458 2.612 1.00 1.00 C ATOM 678 C GLY A 47 -3.568 3.123 1.957 1.00 1.00 C ATOM 679 O GLY A 47 -2.655 2.696 2.662 1.00 1.00 O ATOM 0 H GLY A 47 -6.571 4.310 1.709 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -4.729 3.678 3.665 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -5.540 2.572 2.574 1.00 1.00 H new ATOM 683 N ASN A 48 -3.427 3.280 0.635 1.00 1.00 N ATOM 684 CA ASN A 48 -2.192 2.945 -0.075 1.00 1.00 C ATOM 685 C ASN A 48 -1.175 4.068 0.077 1.00 1.00 C ATOM 686 O ASN A 48 -0.855 4.786 -0.875 1.00 1.00 O ATOM 687 CB ASN A 48 -2.414 2.569 -1.552 1.00 1.00 C ATOM 688 CG ASN A 48 -1.196 1.842 -2.127 1.00 1.00 C ATOM 689 OD1 ASN A 48 -0.181 1.632 -1.472 1.00 1.00 O ATOM 690 ND2 ASN A 48 -1.270 1.401 -3.364 1.00 1.00 N ATOM 0 H ASN A 48 -4.165 3.642 0.031 1.00 1.00 H new ATOM 0 HA ASN A 48 -1.793 2.044 0.391 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -3.295 1.933 -1.640 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -2.611 3.470 -2.134 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -0.487 0.889 -3.771 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -2.110 1.571 -3.917 1.00 1.00 H new ATOM 697 N ASN A 49 -0.698 4.244 1.305 1.00 1.00 N ATOM 698 CA ASN A 49 0.365 5.168 1.620 1.00 1.00 C ATOM 699 C ASN A 49 1.193 4.495 2.703 1.00 1.00 C ATOM 700 O ASN A 49 0.784 4.386 3.862 1.00 1.00 O ATOM 701 CB ASN A 49 -0.278 6.472 2.111 1.00 1.00 C ATOM 702 CG ASN A 49 0.731 7.587 2.312 1.00 1.00 C ATOM 703 OD1 ASN A 49 1.548 7.580 3.232 1.00 1.00 O ATOM 704 ND2 ASN A 49 0.678 8.579 1.444 1.00 1.00 N ATOM 0 H ASN A 49 -1.051 3.736 2.116 1.00 1.00 H new ATOM 0 HA ASN A 49 1.003 5.411 0.770 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -1.030 6.794 1.391 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -0.797 6.284 3.051 1.00 1.00 H new ATOM 0 HD21 ASN A 49 1.324 9.364 1.527 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -0.009 8.561 0.690 1.00 1.00 H new ATOM 711 N PHE A 50 2.422 4.144 2.347 1.00 1.00 N ATOM 712 CA PHE A 50 3.337 3.410 3.194 1.00 1.00 C ATOM 713 C PHE A 50 4.531 4.282 3.447 1.00 1.00 C ATOM 714 O PHE A 50 4.852 5.226 2.721 1.00 1.00 O ATOM 715 CB PHE A 50 3.705 2.043 2.615 1.00 1.00 C ATOM 716 CG PHE A 50 2.493 1.146 2.567 1.00 1.00 C ATOM 717 CD1 PHE A 50 2.032 0.536 3.748 1.00 1.00 C ATOM 718 CD2 PHE A 50 1.770 0.995 1.373 1.00 1.00 C ATOM 719 CE1 PHE A 50 0.850 -0.221 3.734 1.00 1.00 C ATOM 720 CE2 PHE A 50 0.606 0.215 1.353 1.00 1.00 C ATOM 721 CZ PHE A 50 0.132 -0.372 2.536 1.00 1.00 C ATOM 0 H PHE A 50 2.815 4.371 1.434 1.00 1.00 H new ATOM 0 HA PHE A 50 2.855 3.177 4.143 1.00 1.00 H new ATOM 0 HB2 PHE A 50 4.115 2.165 1.612 1.00 1.00 H new ATOM 0 HB3 PHE A 50 4.483 1.581 3.223 1.00 1.00 H new ATOM 0 HD1 PHE A 50 2.588 0.650 4.667 1.00 1.00 H new ATOM 0 HD2 PHE A 50 2.111 1.480 0.470 1.00 1.00 H new ATOM 0 HE1 PHE A 50 0.494 -0.686 4.641 1.00 1.00 H new ATOM 0 HE2 PHE A 50 0.073 0.065 0.426 1.00 1.00 H new ATOM 0 HZ PHE A 50 -0.786 -0.941 2.526 1.00 1.00 H new ATOM 731 N HIS A 51 5.209 3.923 4.514 1.00 1.00 N ATOM 732 CA HIS A 51 6.313 4.687 5.052 1.00 1.00 C ATOM 733 C HIS A 51 7.644 4.008 4.796 1.00 1.00 C ATOM 734 O HIS A 51 8.699 4.602 4.986 1.00 1.00 O ATOM 735 CB HIS A 51 5.983 4.865 6.533 1.00 1.00 C ATOM 736 CG HIS A 51 4.555 5.382 6.698 1.00 1.00 C ATOM 737 ND1 HIS A 51 4.059 6.557 6.147 1.00 1.00 N ATOM 738 CD2 HIS A 51 3.482 4.561 6.946 1.00 1.00 C ATOM 739 CE1 HIS A 51 2.720 6.426 6.028 1.00 1.00 C ATOM 740 NE2 HIS A 51 2.346 5.225 6.512 1.00 1.00 N ATOM 0 H HIS A 51 5.005 3.075 5.043 1.00 1.00 H new ATOM 0 HA HIS A 51 6.427 5.657 4.568 1.00 1.00 H new ATOM 0 HB2 HIS A 51 6.096 3.915 7.055 1.00 1.00 H new ATOM 0 HB3 HIS A 51 6.685 5.564 6.988 1.00 1.00 H new ATOM 0 HD2 HIS A 51 3.517 3.580 7.396 1.00 1.00 H new ATOM 0 HE1 HIS A 51 2.054 7.167 5.611 1.00 1.00 H new ATOM 0 HE2 HIS A 51 1.392 4.867 6.552 1.00 1.00 H new ATOM 749 N SER A 52 7.569 2.789 4.296 1.00 1.00 N ATOM 750 CA SER A 52 8.693 1.902 4.093 1.00 1.00 C ATOM 751 C SER A 52 8.319 0.835 3.071 1.00 1.00 C ATOM 752 O SER A 52 7.150 0.673 2.716 1.00 1.00 O ATOM 753 CB SER A 52 9.034 1.265 5.454 1.00 1.00 C ATOM 754 OG SER A 52 7.836 0.966 6.156 1.00 1.00 O ATOM 0 H SER A 52 6.683 2.374 4.008 1.00 1.00 H new ATOM 0 HA SER A 52 9.559 2.443 3.711 1.00 1.00 H new ATOM 0 HB2 SER A 52 9.616 0.356 5.305 1.00 1.00 H new ATOM 0 HB3 SER A 52 9.651 1.946 6.041 1.00 1.00 H new ATOM 0 HG SER A 52 8.027 0.322 6.869 1.00 1.00 H new ATOM 760 N ARG A 53 9.336 0.115 2.595 1.00 1.00 N ATOM 761 CA ARG A 53 9.147 -1.038 1.721 1.00 1.00 C ATOM 762 C ARG A 53 8.422 -2.107 2.534 1.00 1.00 C ATOM 763 O ARG A 53 7.407 -2.614 2.088 1.00 1.00 O ATOM 764 CB ARG A 53 10.498 -1.518 1.195 1.00 1.00 C ATOM 765 CG ARG A 53 10.366 -2.770 0.325 1.00 1.00 C ATOM 766 CD ARG A 53 9.709 -2.551 -1.047 1.00 1.00 C ATOM 767 NE ARG A 53 9.693 -3.790 -1.845 1.00 1.00 N ATOM 768 CZ ARG A 53 10.730 -4.531 -2.257 1.00 1.00 C ATOM 769 NH1 ARG A 53 11.958 -4.010 -2.297 1.00 1.00 N ATOM 770 NH2 ARG A 53 10.548 -5.787 -2.644 1.00 1.00 N ATOM 0 H ARG A 53 10.313 0.317 2.806 1.00 1.00 H new ATOM 0 HA ARG A 53 8.547 -0.788 0.846 1.00 1.00 H new ATOM 0 HB2 ARG A 53 10.964 -0.722 0.615 1.00 1.00 H new ATOM 0 HB3 ARG A 53 11.159 -1.729 2.035 1.00 1.00 H new ATOM 0 HG2 ARG A 53 11.359 -3.191 0.171 1.00 1.00 H new ATOM 0 HG3 ARG A 53 9.786 -3.513 0.872 1.00 1.00 H new ATOM 0 HD2 ARG A 53 8.689 -2.193 -0.909 1.00 1.00 H new ATOM 0 HD3 ARG A 53 10.249 -1.775 -1.590 1.00 1.00 H new ATOM 0 HE ARG A 53 8.771 -4.128 -2.120 1.00 1.00 H new ATOM 0 HH11 ARG A 53 12.111 -3.042 -2.013 1.00 1.00 H new ATOM 0 HH12 ARG A 53 12.744 -4.579 -2.612 1.00 1.00 H new ATOM 0 HH21 ARG A 53 9.613 -6.195 -2.629 1.00 1.00 H new ATOM 0 HH22 ARG A 53 11.343 -6.345 -2.956 1.00 1.00 H new ATOM 784 N GLU A 54 8.946 -2.369 3.733 1.00 1.00 N ATOM 785 CA GLU A 54 8.450 -3.270 4.764 1.00 1.00 C ATOM 786 C GLU A 54 6.940 -3.175 4.930 1.00 1.00 C ATOM 787 O GLU A 54 6.246 -4.109 4.557 1.00 1.00 O ATOM 788 CB GLU A 54 9.246 -2.889 6.027 1.00 1.00 C ATOM 789 CG GLU A 54 8.692 -3.250 7.417 1.00 1.00 C ATOM 790 CD GLU A 54 8.463 -1.959 8.220 1.00 1.00 C ATOM 791 OE1 GLU A 54 7.822 -1.039 7.652 1.00 1.00 O ATOM 792 OE2 GLU A 54 9.008 -1.835 9.331 1.00 1.00 O ATOM 0 H GLU A 54 9.808 -1.911 4.030 1.00 1.00 H new ATOM 0 HA GLU A 54 8.603 -4.320 4.514 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.232 -3.346 5.941 1.00 1.00 H new ATOM 0 HB3 GLU A 54 9.393 -1.809 6.006 1.00 1.00 H new ATOM 0 HG2 GLU A 54 7.757 -3.801 7.317 1.00 1.00 H new ATOM 0 HG3 GLU A 54 9.391 -3.900 7.943 1.00 1.00 H new ATOM 799 N SER A 55 6.434 -2.039 5.403 1.00 1.00 N ATOM 800 CA SER A 55 4.999 -1.888 5.684 1.00 1.00 C ATOM 801 C SER A 55 4.130 -2.161 4.441 1.00 1.00 C ATOM 802 O SER A 55 3.034 -2.727 4.515 1.00 1.00 O ATOM 803 CB SER A 55 4.721 -0.506 6.310 1.00 1.00 C ATOM 804 OG SER A 55 5.245 0.603 5.583 1.00 1.00 O ATOM 0 H SER A 55 6.991 -1.208 5.601 1.00 1.00 H new ATOM 0 HA SER A 55 4.713 -2.647 6.413 1.00 1.00 H new ATOM 0 HB2 SER A 55 3.643 -0.379 6.409 1.00 1.00 H new ATOM 0 HB3 SER A 55 5.137 -0.490 7.317 1.00 1.00 H new ATOM 0 HG SER A 55 6.224 0.580 5.613 1.00 1.00 H new ATOM 810 N CYS A 56 4.643 -1.764 3.279 1.00 1.00 N ATOM 811 CA CYS A 56 3.957 -1.945 2.022 1.00 1.00 C ATOM 812 C CYS A 56 3.874 -3.407 1.656 1.00 1.00 C ATOM 813 O CYS A 56 2.781 -3.880 1.374 1.00 1.00 O ATOM 814 CB CYS A 56 4.708 -1.150 0.953 1.00 1.00 C ATOM 815 SG CYS A 56 3.782 -0.854 -0.562 1.00 1.00 S ATOM 0 H CYS A 56 5.551 -1.307 3.193 1.00 1.00 H new ATOM 0 HA CYS A 56 2.932 -1.581 2.101 1.00 1.00 H new ATOM 0 HB2 CYS A 56 5.002 -0.189 1.375 1.00 1.00 H new ATOM 0 HB3 CYS A 56 5.626 -1.682 0.703 1.00 1.00 H new ATOM 820 N GLU A 57 5.004 -4.109 1.679 1.00 1.00 N ATOM 821 CA GLU A 57 5.024 -5.545 1.441 1.00 1.00 C ATOM 822 C GLU A 57 4.186 -6.272 2.493 1.00 1.00 C ATOM 823 O GLU A 57 3.529 -7.257 2.154 1.00 1.00 O ATOM 824 CB GLU A 57 6.456 -6.079 1.294 1.00 1.00 C ATOM 825 CG GLU A 57 7.039 -5.577 -0.037 1.00 1.00 C ATOM 826 CD GLU A 57 8.329 -6.286 -0.444 1.00 1.00 C ATOM 827 OE1 GLU A 57 9.390 -6.005 0.150 1.00 1.00 O ATOM 828 OE2 GLU A 57 8.324 -6.950 -1.510 1.00 1.00 O ATOM 0 H GLU A 57 5.921 -3.702 1.861 1.00 1.00 H new ATOM 0 HA GLU A 57 4.553 -5.752 0.480 1.00 1.00 H new ATOM 0 HB2 GLU A 57 7.072 -5.741 2.127 1.00 1.00 H new ATOM 0 HB3 GLU A 57 6.457 -7.169 1.319 1.00 1.00 H new ATOM 0 HG2 GLU A 57 6.296 -5.712 -0.823 1.00 1.00 H new ATOM 0 HG3 GLU A 57 7.231 -4.507 0.040 1.00 1.00 H new ATOM 835 N ASP A 58 4.153 -5.773 3.735 1.00 1.00 N ATOM 836 CA ASP A 58 3.283 -6.306 4.779 1.00 1.00 C ATOM 837 C ASP A 58 1.834 -6.232 4.306 1.00 1.00 C ATOM 838 O ASP A 58 1.087 -7.194 4.522 1.00 1.00 O ATOM 839 CB ASP A 58 3.459 -5.617 6.140 1.00 1.00 C ATOM 840 CG ASP A 58 2.837 -6.497 7.225 1.00 1.00 C ATOM 841 OD1 ASP A 58 1.631 -6.383 7.538 1.00 1.00 O ATOM 842 OD2 ASP A 58 3.523 -7.428 7.694 1.00 1.00 O ATOM 0 H ASP A 58 4.730 -4.989 4.040 1.00 1.00 H new ATOM 0 HA ASP A 58 3.571 -7.344 4.946 1.00 1.00 H new ATOM 0 HB2 ASP A 58 4.517 -5.455 6.347 1.00 1.00 H new ATOM 0 HB3 ASP A 58 2.982 -4.637 6.131 1.00 1.00 H new ATOM 847 N ALA A 59 1.433 -5.124 3.649 1.00 1.00 N ATOM 848 CA ALA A 59 0.100 -5.086 3.056 1.00 1.00 C ATOM 849 C ALA A 59 0.023 -6.080 1.880 1.00 1.00 C ATOM 850 O ALA A 59 -0.800 -6.995 1.925 1.00 1.00 O ATOM 851 CB ALA A 59 -0.286 -3.664 2.648 1.00 1.00 C ATOM 0 H ALA A 59 1.993 -4.281 3.523 1.00 1.00 H new ATOM 0 HA ALA A 59 -0.631 -5.396 3.802 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -1.284 -3.669 2.210 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -0.279 -3.019 3.527 1.00 1.00 H new ATOM 0 HB3 ALA A 59 0.429 -3.288 1.916 1.00 1.00 H new ATOM 857 N CYS A 60 0.818 -5.883 0.820 1.00 1.00 N ATOM 858 CA CYS A 60 0.985 -6.770 -0.324 1.00 1.00 C ATOM 859 C CYS A 60 2.330 -6.466 -1.014 1.00 1.00 C ATOM 860 O CYS A 60 2.750 -5.311 -1.027 1.00 1.00 O ATOM 861 CB CYS A 60 -0.090 -6.517 -1.389 1.00 1.00 C ATOM 862 SG CYS A 60 -1.762 -7.172 -1.151 1.00 1.00 S ATOM 0 H CYS A 60 1.395 -5.046 0.740 1.00 1.00 H new ATOM 0 HA CYS A 60 0.925 -7.792 0.051 1.00 1.00 H new ATOM 0 HB2 CYS A 60 -0.178 -5.438 -1.513 1.00 1.00 H new ATOM 0 HB3 CYS A 60 0.285 -6.916 -2.331 1.00 1.00 H new ATOM 867 N PRO A 61 2.924 -7.409 -1.766 1.00 1.00 N ATOM 868 CA PRO A 61 2.348 -8.699 -2.086 1.00 1.00 C ATOM 869 C PRO A 61 3.020 -9.815 -1.272 1.00 1.00 C ATOM 870 O PRO A 61 4.029 -10.387 -1.685 1.00 1.00 O ATOM 871 CB PRO A 61 2.613 -8.842 -3.580 1.00 1.00 C ATOM 872 CG PRO A 61 3.985 -8.183 -3.767 1.00 1.00 C ATOM 873 CD PRO A 61 4.053 -7.138 -2.650 1.00 1.00 C ATOM 0 HA PRO A 61 1.288 -8.773 -1.845 1.00 1.00 H new ATOM 0 HB2 PRO A 61 2.625 -9.888 -3.887 1.00 1.00 H new ATOM 0 HB3 PRO A 61 1.845 -8.345 -4.173 1.00 1.00 H new ATOM 0 HG2 PRO A 61 4.792 -8.911 -3.681 1.00 1.00 H new ATOM 0 HG3 PRO A 61 4.075 -7.722 -4.750 1.00 1.00 H new ATOM 0 HD2 PRO A 61 4.996 -7.209 -2.109 1.00 1.00 H new ATOM 0 HD3 PRO A 61 3.994 -6.129 -3.058 1.00 1.00 H new