USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 280 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 Single : A 10 ASN : amide:sc= -1.28! C(o=-1.3!,f=-7.3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 GLN : amide:sc= -2.09 X(o=-2.1,f=-2.3!) USER MOD Single : A 19 ASN : amide:sc= -6.42! C(o=-6.4!,f=-17!) USER MOD Single : A 20 GLN : amide:sc= -0.0128 X(o=-0.013,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= -1.27! USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -4.01! C(o=-4!,f=-3.9!) USER MOD Single : A 39 HIS :FLIP no HD1:sc= -7.4! C(o=-8.7!,f=-7.4!) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.471 F(o=-1.8,f=-0.47) USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 74 N CYS A 6 -5.532 -8.224 -4.008 1.00 0.00 N ATOM 75 CA CYS A 6 -6.479 -7.255 -3.389 1.00 0.00 C ATOM 76 C CYS A 6 -6.735 -6.106 -4.365 1.00 0.00 C ATOM 77 O CYS A 6 -6.396 -4.968 -4.105 1.00 0.00 O ATOM 78 CB CYS A 6 -5.878 -6.705 -2.093 1.00 0.00 C ATOM 79 SG CYS A 6 -5.959 -7.976 -0.806 1.00 0.00 S ATOM 0 HA CYS A 6 -7.419 -7.758 -3.163 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.843 -6.404 -2.258 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.422 -5.815 -1.776 1.00 0.00 H new ATOM 84 N PHE A 7 -7.330 -6.397 -5.489 1.00 0.00 N ATOM 85 CA PHE A 7 -7.610 -5.326 -6.489 1.00 0.00 C ATOM 86 C PHE A 7 -8.409 -4.198 -5.831 1.00 0.00 C ATOM 87 O PHE A 7 -8.488 -3.102 -6.349 1.00 0.00 O ATOM 88 CB PHE A 7 -8.417 -5.912 -7.648 1.00 0.00 C ATOM 89 CG PHE A 7 -9.699 -6.510 -7.117 1.00 0.00 C ATOM 90 CD1 PHE A 7 -10.842 -5.712 -6.985 1.00 0.00 C ATOM 91 CD2 PHE A 7 -9.744 -7.862 -6.756 1.00 0.00 C ATOM 92 CE1 PHE A 7 -12.029 -6.267 -6.492 1.00 0.00 C ATOM 93 CE2 PHE A 7 -10.931 -8.416 -6.263 1.00 0.00 C ATOM 94 CZ PHE A 7 -12.074 -7.618 -6.131 1.00 0.00 C ATOM 0 H PHE A 7 -7.635 -7.332 -5.759 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.667 -4.927 -6.863 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.641 -5.135 -8.379 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.833 -6.675 -8.163 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -10.808 -4.669 -7.263 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.863 -8.478 -6.858 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -12.911 -5.652 -6.390 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -10.965 -9.459 -5.984 1.00 0.00 H new ATOM 0 HZ PHE A 7 -12.990 -8.045 -5.751 1.00 0.00 H new ATOM 104 N ARG A 8 -9.005 -4.458 -4.697 1.00 0.00 N ATOM 105 CA ARG A 8 -9.802 -3.401 -4.007 1.00 0.00 C ATOM 106 C ARG A 8 -9.065 -2.062 -4.086 1.00 0.00 C ATOM 107 O ARG A 8 -9.673 -1.011 -4.121 1.00 0.00 O ATOM 108 CB ARG A 8 -9.996 -3.788 -2.538 1.00 0.00 C ATOM 109 CG ARG A 8 -11.285 -4.597 -2.389 1.00 0.00 C ATOM 110 CD ARG A 8 -10.961 -6.091 -2.460 1.00 0.00 C ATOM 111 NE ARG A 8 -11.873 -6.840 -1.550 1.00 0.00 N ATOM 112 CZ ARG A 8 -11.982 -8.136 -1.660 1.00 0.00 C ATOM 113 NH1 ARG A 8 -12.728 -8.651 -2.598 1.00 0.00 N ATOM 114 NH2 ARG A 8 -11.342 -8.916 -0.832 1.00 0.00 N ATOM 0 H ARG A 8 -8.974 -5.358 -4.218 1.00 0.00 H new ATOM 0 HA ARG A 8 -10.773 -3.307 -4.494 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.145 -4.373 -2.190 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.042 -2.893 -1.918 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -11.766 -4.363 -1.439 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -11.988 -4.329 -3.177 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.074 -6.451 -3.483 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -9.923 -6.263 -2.175 1.00 0.00 H new ATOM 0 HE ARG A 8 -12.411 -6.341 -0.842 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -13.226 -8.041 -3.246 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -12.813 -9.664 -2.684 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -10.757 -8.513 -0.100 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.426 -9.929 -0.917 1.00 0.00 H new ATOM 128 N ALA A 9 -7.759 -2.088 -4.113 1.00 0.00 N ATOM 129 CA ALA A 9 -6.993 -0.811 -4.189 1.00 0.00 C ATOM 130 C ALA A 9 -5.574 -1.091 -4.691 1.00 0.00 C ATOM 131 O ALA A 9 -4.631 -0.422 -4.318 1.00 0.00 O ATOM 132 CB ALA A 9 -6.925 -0.174 -2.799 1.00 0.00 C ATOM 0 H ALA A 9 -7.192 -2.935 -4.086 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.493 -0.130 -4.878 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.365 0.760 -2.854 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.935 0.029 -2.442 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.427 -0.856 -2.110 1.00 0.00 H new ATOM 138 N ASN A 10 -5.414 -2.075 -5.536 1.00 0.00 N ATOM 139 CA ASN A 10 -4.056 -2.395 -6.061 1.00 0.00 C ATOM 140 C ASN A 10 -3.038 -2.350 -4.919 1.00 0.00 C ATOM 141 O ASN A 10 -2.497 -1.311 -4.597 1.00 0.00 O ATOM 142 CB ASN A 10 -3.670 -1.369 -7.129 1.00 0.00 C ATOM 143 CG ASN A 10 -4.806 -1.237 -8.144 1.00 0.00 C ATOM 144 OD1 ASN A 10 -5.891 -1.738 -7.928 1.00 0.00 O ATOM 145 ND2 ASN A 10 -4.602 -0.579 -9.253 1.00 0.00 N ATOM 0 H ASN A 10 -6.165 -2.670 -5.885 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.063 -3.393 -6.498 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.469 -0.403 -6.665 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.753 -1.678 -7.631 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -5.353 -0.486 -9.937 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -3.691 -0.158 -9.436 1.00 0.00 H new ATOM 152 N CYS A 11 -2.774 -3.469 -4.303 1.00 0.00 N ATOM 153 CA CYS A 11 -1.795 -3.490 -3.180 1.00 0.00 C ATOM 154 C CYS A 11 -0.555 -4.288 -3.594 1.00 0.00 C ATOM 155 O CYS A 11 -0.382 -4.630 -4.747 1.00 0.00 O ATOM 156 CB CYS A 11 -2.442 -4.147 -1.960 1.00 0.00 C ATOM 157 SG CYS A 11 -4.089 -3.439 -1.692 1.00 0.00 S ATOM 0 H CYS A 11 -3.194 -4.371 -4.529 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.500 -2.470 -2.934 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.518 -5.224 -2.111 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.820 -3.992 -1.078 1.00 0.00 H new ATOM 162 N GLU A 12 0.313 -4.585 -2.662 1.00 0.00 N ATOM 163 CA GLU A 12 1.542 -5.359 -3.005 1.00 0.00 C ATOM 164 C GLU A 12 2.084 -6.051 -1.750 1.00 0.00 C ATOM 165 O GLU A 12 3.272 -6.262 -1.611 1.00 0.00 O ATOM 166 CB GLU A 12 2.605 -4.407 -3.559 1.00 0.00 C ATOM 167 CG GLU A 12 3.525 -5.169 -4.514 1.00 0.00 C ATOM 168 CD GLU A 12 3.702 -4.365 -5.804 1.00 0.00 C ATOM 169 OE1 GLU A 12 2.862 -3.522 -6.071 1.00 0.00 O ATOM 170 OE2 GLU A 12 4.673 -4.606 -6.501 1.00 0.00 O ATOM 0 H GLU A 12 0.224 -4.325 -1.680 1.00 0.00 H new ATOM 0 HA GLU A 12 1.297 -6.111 -3.755 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.129 -3.577 -4.081 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.186 -3.979 -2.742 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.493 -5.340 -4.044 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.103 -6.148 -4.739 1.00 0.00 H new ATOM 177 N TYR A 13 1.222 -6.405 -0.837 1.00 0.00 N ATOM 178 CA TYR A 13 1.683 -7.085 0.407 1.00 0.00 C ATOM 179 C TYR A 13 0.489 -7.274 1.346 1.00 0.00 C ATOM 180 O TYR A 13 -0.232 -8.248 1.257 1.00 0.00 O ATOM 181 CB TYR A 13 2.751 -6.227 1.094 1.00 0.00 C ATOM 182 CG TYR A 13 3.138 -6.859 2.411 1.00 0.00 C ATOM 183 CD1 TYR A 13 3.921 -8.020 2.424 1.00 0.00 C ATOM 184 CD2 TYR A 13 2.718 -6.285 3.617 1.00 0.00 C ATOM 185 CE1 TYR A 13 4.282 -8.607 3.643 1.00 0.00 C ATOM 186 CE2 TYR A 13 3.079 -6.871 4.836 1.00 0.00 C ATOM 187 CZ TYR A 13 3.861 -8.032 4.849 1.00 0.00 C ATOM 188 OH TYR A 13 4.218 -8.611 6.050 1.00 0.00 O ATOM 0 H TYR A 13 0.215 -6.252 -0.899 1.00 0.00 H new ATOM 0 HA TYR A 13 2.110 -8.057 0.160 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.627 -6.135 0.452 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.371 -5.219 1.260 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.246 -8.463 1.494 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.115 -5.389 3.607 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.885 -9.503 3.653 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.754 -6.428 5.766 1.00 0.00 H new ATOM 0 HH TYR A 13 3.846 -8.087 6.789 1.00 0.00 H new ATOM 198 N GLN A 14 0.265 -6.345 2.235 1.00 0.00 N ATOM 199 CA GLN A 14 -0.894 -6.466 3.162 1.00 0.00 C ATOM 200 C GLN A 14 -1.937 -5.429 2.773 1.00 0.00 C ATOM 201 O GLN A 14 -1.858 -4.275 3.144 1.00 0.00 O ATOM 202 CB GLN A 14 -0.436 -6.230 4.604 1.00 0.00 C ATOM 203 CG GLN A 14 -0.676 -7.495 5.430 1.00 0.00 C ATOM 204 CD GLN A 14 -1.624 -7.180 6.588 1.00 0.00 C ATOM 205 OE1 GLN A 14 -2.736 -7.669 6.629 1.00 0.00 O ATOM 206 NE2 GLN A 14 -1.229 -6.376 7.538 1.00 0.00 N ATOM 0 H GLN A 14 0.835 -5.508 2.359 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.321 -7.466 3.093 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.621 -5.966 4.622 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.981 -5.391 5.037 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.102 -8.277 4.801 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.270 -7.875 5.815 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.296 -5.966 7.504 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.854 -6.158 8.314 1.00 0.00 H new ATOM 215 N CYS A 15 -2.905 -5.833 2.006 1.00 0.00 N ATOM 216 CA CYS A 15 -3.953 -4.882 1.560 1.00 0.00 C ATOM 217 C CYS A 15 -4.937 -4.604 2.697 1.00 0.00 C ATOM 218 O CYS A 15 -5.578 -5.496 3.215 1.00 0.00 O ATOM 219 CB CYS A 15 -4.698 -5.493 0.374 1.00 0.00 C ATOM 220 SG CYS A 15 -5.596 -6.971 0.909 1.00 0.00 S ATOM 0 H CYS A 15 -3.016 -6.788 1.666 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.488 -3.941 1.266 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.393 -4.765 -0.044 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.993 -5.751 -0.416 1.00 0.00 H new ATOM 225 N GLN A 16 -5.070 -3.363 3.075 1.00 0.00 N ATOM 226 CA GLN A 16 -6.024 -3.009 4.163 1.00 0.00 C ATOM 227 C GLN A 16 -7.039 -2.006 3.612 1.00 0.00 C ATOM 228 O GLN A 16 -7.083 -0.867 4.032 1.00 0.00 O ATOM 229 CB GLN A 16 -5.263 -2.383 5.334 1.00 0.00 C ATOM 230 CG GLN A 16 -4.439 -1.193 4.835 1.00 0.00 C ATOM 231 CD GLN A 16 -3.476 -0.742 5.935 1.00 0.00 C ATOM 232 OE1 GLN A 16 -3.305 -1.425 6.926 1.00 0.00 O ATOM 233 NE2 GLN A 16 -2.835 0.386 5.803 1.00 0.00 N ATOM 0 H GLN A 16 -4.558 -2.576 2.676 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.537 -3.904 4.515 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.963 -2.056 6.103 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.609 -3.124 5.793 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.882 -1.472 3.941 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.099 -0.372 4.555 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.978 0.960 4.972 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.191 0.695 6.531 1.00 0.00 H new ATOM 242 N PRO A 17 -7.814 -2.469 2.667 1.00 0.00 N ATOM 243 CA PRO A 17 -8.817 -1.575 2.049 1.00 0.00 C ATOM 244 C PRO A 17 -9.744 -0.978 3.109 1.00 0.00 C ATOM 245 O PRO A 17 -10.699 -1.597 3.532 1.00 0.00 O ATOM 246 CB PRO A 17 -9.618 -2.456 1.083 1.00 0.00 C ATOM 247 CG PRO A 17 -9.060 -3.890 1.186 1.00 0.00 C ATOM 248 CD PRO A 17 -7.897 -3.865 2.186 1.00 0.00 C ATOM 0 HA PRO A 17 -8.339 -0.738 1.539 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -10.678 -2.438 1.338 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -9.530 -2.083 0.062 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -9.836 -4.580 1.518 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.719 -4.239 0.211 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.076 -4.554 3.012 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.965 -4.172 1.711 1.00 0.00 H new ATOM 256 N LEU A 18 -9.481 0.231 3.523 1.00 0.00 N ATOM 257 CA LEU A 18 -10.356 0.881 4.533 1.00 0.00 C ATOM 258 C LEU A 18 -9.641 2.087 5.134 1.00 0.00 C ATOM 259 O LEU A 18 -8.975 1.994 6.148 1.00 0.00 O ATOM 260 CB LEU A 18 -10.707 -0.107 5.642 1.00 0.00 C ATOM 261 CG LEU A 18 -9.465 -0.912 6.028 1.00 0.00 C ATOM 262 CD1 LEU A 18 -9.162 -0.699 7.512 1.00 0.00 C ATOM 263 CD2 LEU A 18 -9.722 -2.399 5.770 1.00 0.00 C ATOM 0 H LEU A 18 -8.695 0.797 3.203 1.00 0.00 H new ATOM 0 HA LEU A 18 -11.274 1.207 4.044 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -11.090 0.428 6.511 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.498 -0.778 5.307 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.616 -0.580 5.431 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.277 -1.272 7.789 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.981 0.360 7.698 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.011 -1.033 8.108 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.838 -2.974 6.045 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.571 -2.731 6.368 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -9.941 -2.552 4.713 1.00 0.00 H new ATOM 275 N ASN A 19 -9.786 3.218 4.516 1.00 0.00 N ATOM 276 CA ASN A 19 -9.136 4.453 5.032 1.00 0.00 C ATOM 277 C ASN A 19 -10.115 5.619 4.883 1.00 0.00 C ATOM 278 O ASN A 19 -10.443 6.028 3.789 1.00 0.00 O ATOM 279 CB ASN A 19 -7.858 4.733 4.233 1.00 0.00 C ATOM 280 CG ASN A 19 -8.221 5.262 2.843 1.00 0.00 C ATOM 281 OD1 ASN A 19 -9.184 4.821 2.246 1.00 0.00 O ATOM 282 ND2 ASN A 19 -7.488 6.195 2.300 1.00 0.00 N ATOM 0 H ASN A 19 -10.333 3.345 3.665 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.872 4.328 6.082 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.241 5.461 4.760 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.268 3.821 4.142 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.723 6.554 1.375 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.680 6.565 2.801 1.00 0.00 H new ATOM 289 N GLN A 20 -10.601 6.147 5.972 1.00 0.00 N ATOM 290 CA GLN A 20 -11.570 7.272 5.882 1.00 0.00 C ATOM 291 C GLN A 20 -12.810 6.797 5.124 1.00 0.00 C ATOM 292 O GLN A 20 -13.768 6.333 5.709 1.00 0.00 O ATOM 293 CB GLN A 20 -10.927 8.445 5.137 1.00 0.00 C ATOM 294 CG GLN A 20 -9.811 9.043 5.993 1.00 0.00 C ATOM 295 CD GLN A 20 -10.161 10.488 6.357 1.00 0.00 C ATOM 296 OE1 GLN A 20 -10.330 10.811 7.516 1.00 0.00 O ATOM 297 NE2 GLN A 20 -10.274 11.377 5.409 1.00 0.00 N ATOM 0 H GLN A 20 -10.369 5.848 6.919 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.853 7.599 6.883 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -10.525 8.107 4.182 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -11.677 9.204 4.916 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.677 8.451 6.899 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.866 9.013 5.450 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -10.132 11.106 4.436 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -10.504 12.343 5.641 1.00 0.00 H new ATOM 306 N THR A 21 -12.797 6.903 3.826 1.00 0.00 N ATOM 307 CA THR A 21 -13.971 6.450 3.029 1.00 0.00 C ATOM 308 C THR A 21 -13.486 5.749 1.757 1.00 0.00 C ATOM 309 O THR A 21 -14.000 5.976 0.679 1.00 0.00 O ATOM 310 CB THR A 21 -14.829 7.659 2.649 1.00 0.00 C ATOM 311 OG1 THR A 21 -14.195 8.848 3.100 1.00 0.00 O ATOM 312 CG2 THR A 21 -16.206 7.531 3.303 1.00 0.00 C ATOM 0 H THR A 21 -12.024 7.284 3.281 1.00 0.00 H new ATOM 0 HA THR A 21 -14.565 5.755 3.623 1.00 0.00 H new ATOM 0 HB THR A 21 -14.945 7.699 1.566 1.00 0.00 H new ATOM 0 HG1 THR A 21 -14.742 9.623 2.856 1.00 0.00 H new ATOM 0 HG21 THR A 21 -16.818 8.391 3.033 1.00 0.00 H new ATOM 0 HG22 THR A 21 -16.690 6.618 2.956 1.00 0.00 H new ATOM 0 HG23 THR A 21 -16.092 7.492 4.386 1.00 0.00 H new ATOM 320 N SER A 22 -12.501 4.897 1.871 1.00 0.00 N ATOM 321 CA SER A 22 -11.993 4.186 0.662 1.00 0.00 C ATOM 322 C SER A 22 -11.136 2.989 1.088 1.00 0.00 C ATOM 323 O SER A 22 -11.374 2.374 2.109 1.00 0.00 O ATOM 324 CB SER A 22 -11.148 5.147 -0.175 1.00 0.00 C ATOM 325 OG SER A 22 -11.518 6.484 0.129 1.00 0.00 O ATOM 0 H SER A 22 -12.029 4.664 2.745 1.00 0.00 H new ATOM 0 HA SER A 22 -12.837 3.831 0.070 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.089 4.994 0.033 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.296 4.949 -1.237 1.00 0.00 H new ATOM 0 HG SER A 22 -10.977 7.103 -0.405 1.00 0.00 H new ATOM 331 N TYR A 23 -10.141 2.654 0.311 1.00 0.00 N ATOM 332 CA TYR A 23 -9.269 1.506 0.659 1.00 0.00 C ATOM 333 C TYR A 23 -7.900 2.029 1.064 1.00 0.00 C ATOM 334 O TYR A 23 -7.754 3.170 1.444 1.00 0.00 O ATOM 335 CB TYR A 23 -9.129 0.585 -0.556 1.00 0.00 C ATOM 336 CG TYR A 23 -10.467 0.450 -1.240 1.00 0.00 C ATOM 337 CD1 TYR A 23 -11.565 -0.057 -0.535 1.00 0.00 C ATOM 338 CD2 TYR A 23 -10.610 0.831 -2.579 1.00 0.00 C ATOM 339 CE1 TYR A 23 -12.806 -0.183 -1.171 1.00 0.00 C ATOM 340 CE2 TYR A 23 -11.851 0.705 -3.215 1.00 0.00 C ATOM 341 CZ TYR A 23 -12.949 0.197 -2.510 1.00 0.00 C ATOM 342 OH TYR A 23 -14.173 0.072 -3.136 1.00 0.00 O ATOM 0 H TYR A 23 -9.897 3.133 -0.556 1.00 0.00 H new ATOM 0 HA TYR A 23 -9.707 0.946 1.485 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.393 0.990 -1.250 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.767 -0.395 -0.244 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.455 -0.351 0.498 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.763 1.222 -3.122 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -13.654 -0.574 -0.628 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -11.961 0.999 -4.248 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.099 0.381 -4.063 1.00 0.00 H new ATOM 352 N LEU A 24 -6.900 1.200 0.988 1.00 0.00 N ATOM 353 CA LEU A 24 -5.530 1.639 1.378 1.00 0.00 C ATOM 354 C LEU A 24 -4.649 0.410 1.631 1.00 0.00 C ATOM 355 O LEU A 24 -4.974 -0.439 2.437 1.00 0.00 O ATOM 356 CB LEU A 24 -5.623 2.472 2.661 1.00 0.00 C ATOM 357 CG LEU A 24 -4.244 2.582 3.317 1.00 0.00 C ATOM 358 CD1 LEU A 24 -3.296 3.341 2.388 1.00 0.00 C ATOM 359 CD2 LEU A 24 -4.370 3.334 4.644 1.00 0.00 C ATOM 0 H LEU A 24 -6.971 0.233 0.672 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.092 2.236 0.578 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.006 3.466 2.431 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.328 2.011 3.353 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.848 1.583 3.501 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.314 3.419 2.855 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.207 2.805 1.443 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.690 4.340 2.203 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.389 3.413 5.112 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.766 4.333 4.460 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.045 2.793 5.306 1.00 0.00 H new ATOM 371 N CYS A 25 -3.532 0.314 0.962 1.00 0.00 N ATOM 372 CA CYS A 25 -2.630 -0.853 1.184 1.00 0.00 C ATOM 373 C CYS A 25 -1.327 -0.369 1.823 1.00 0.00 C ATOM 374 O CYS A 25 -1.137 0.808 2.056 1.00 0.00 O ATOM 375 CB CYS A 25 -2.306 -1.531 -0.150 1.00 0.00 C ATOM 376 SG CYS A 25 -3.758 -1.499 -1.229 1.00 0.00 S ATOM 0 H CYS A 25 -3.205 0.991 0.273 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.129 -1.567 1.839 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.472 -1.022 -0.633 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.993 -2.561 0.023 1.00 0.00 H new ATOM 381 N VAL A 26 -0.424 -1.268 2.101 1.00 0.00 N ATOM 382 CA VAL A 26 0.870 -0.863 2.717 1.00 0.00 C ATOM 383 C VAL A 26 2.025 -1.469 1.919 1.00 0.00 C ATOM 384 O VAL A 26 1.844 -2.400 1.159 1.00 0.00 O ATOM 385 CB VAL A 26 0.932 -1.366 4.161 1.00 0.00 C ATOM 386 CG1 VAL A 26 0.238 -0.362 5.082 1.00 0.00 C ATOM 387 CG2 VAL A 26 0.224 -2.719 4.257 1.00 0.00 C ATOM 0 H VAL A 26 -0.527 -2.268 1.928 1.00 0.00 H new ATOM 0 HA VAL A 26 0.950 0.224 2.708 1.00 0.00 H new ATOM 0 HB VAL A 26 1.973 -1.476 4.464 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.282 -0.721 6.110 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.740 0.603 5.012 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.804 -0.252 4.781 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.267 -3.080 5.285 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.817 -2.607 3.955 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.718 -3.435 3.600 1.00 0.00 H new ATOM 397 N CYS A 27 3.212 -0.951 2.083 1.00 0.00 N ATOM 398 CA CYS A 27 4.373 -1.502 1.330 1.00 0.00 C ATOM 399 C CYS A 27 4.645 -2.940 1.797 1.00 0.00 C ATOM 400 O CYS A 27 4.275 -3.894 1.142 1.00 0.00 O ATOM 401 CB CYS A 27 5.606 -0.632 1.588 1.00 0.00 C ATOM 402 SG CYS A 27 5.191 1.107 1.315 1.00 0.00 S ATOM 0 H CYS A 27 3.427 -0.172 2.705 1.00 0.00 H new ATOM 0 HA CYS A 27 4.152 -1.504 0.263 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.958 -0.776 2.610 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.419 -0.930 0.926 1.00 0.00 H new ATOM 407 N ALA A 28 5.284 -3.101 2.927 1.00 0.00 N ATOM 408 CA ALA A 28 5.574 -4.468 3.441 1.00 0.00 C ATOM 409 C ALA A 28 6.038 -4.348 4.891 1.00 0.00 C ATOM 410 O ALA A 28 5.598 -3.480 5.619 1.00 0.00 O ATOM 411 CB ALA A 28 6.678 -5.110 2.598 1.00 0.00 C ATOM 0 H ALA A 28 5.618 -2.339 3.517 1.00 0.00 H new ATOM 0 HA ALA A 28 4.680 -5.089 3.384 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.889 -6.110 2.976 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.352 -5.175 1.560 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.581 -4.502 2.657 1.00 0.00 H new ATOM 417 N GLU A 29 6.938 -5.189 5.317 1.00 0.00 N ATOM 418 CA GLU A 29 7.431 -5.084 6.714 1.00 0.00 C ATOM 419 C GLU A 29 7.954 -3.664 6.917 1.00 0.00 C ATOM 420 O GLU A 29 8.046 -3.166 8.022 1.00 0.00 O ATOM 421 CB GLU A 29 8.563 -6.087 6.937 1.00 0.00 C ATOM 422 CG GLU A 29 8.690 -6.392 8.431 1.00 0.00 C ATOM 423 CD GLU A 29 10.054 -5.917 8.935 1.00 0.00 C ATOM 424 OE1 GLU A 29 11.030 -6.140 8.237 1.00 0.00 O ATOM 425 OE2 GLU A 29 10.100 -5.342 10.009 1.00 0.00 O ATOM 0 H GLU A 29 7.350 -5.939 4.761 1.00 0.00 H new ATOM 0 HA GLU A 29 6.630 -5.301 7.420 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.364 -7.005 6.384 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.501 -5.683 6.557 1.00 0.00 H new ATOM 0 HG2 GLU A 29 7.893 -5.894 8.984 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.579 -7.462 8.605 1.00 0.00 H new ATOM 432 N GLY A 30 8.286 -3.012 5.838 1.00 0.00 N ATOM 433 CA GLY A 30 8.797 -1.620 5.915 1.00 0.00 C ATOM 434 C GLY A 30 8.689 -0.990 4.526 1.00 0.00 C ATOM 435 O GLY A 30 7.655 -0.481 4.143 1.00 0.00 O ATOM 0 H GLY A 30 8.223 -3.392 4.894 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.221 -1.044 6.639 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.833 -1.614 6.255 1.00 0.00 H new ATOM 439 N PHE A 31 9.745 -1.042 3.761 1.00 0.00 N ATOM 440 CA PHE A 31 9.707 -0.472 2.388 1.00 0.00 C ATOM 441 C PHE A 31 9.373 1.019 2.449 1.00 0.00 C ATOM 442 O PHE A 31 8.440 1.436 3.105 1.00 0.00 O ATOM 443 CB PHE A 31 8.641 -1.202 1.572 1.00 0.00 C ATOM 444 CG PHE A 31 9.151 -2.568 1.183 1.00 0.00 C ATOM 445 CD1 PHE A 31 9.603 -3.453 2.169 1.00 0.00 C ATOM 446 CD2 PHE A 31 9.172 -2.950 -0.163 1.00 0.00 C ATOM 447 CE1 PHE A 31 10.075 -4.720 1.809 1.00 0.00 C ATOM 448 CE2 PHE A 31 9.644 -4.217 -0.524 1.00 0.00 C ATOM 449 CZ PHE A 31 10.096 -5.103 0.462 1.00 0.00 C ATOM 0 H PHE A 31 10.636 -1.458 4.031 1.00 0.00 H new ATOM 0 HA PHE A 31 10.682 -0.597 1.918 1.00 0.00 H new ATOM 0 HB2 PHE A 31 7.724 -1.297 2.154 1.00 0.00 H new ATOM 0 HB3 PHE A 31 8.394 -0.627 0.680 1.00 0.00 H new ATOM 0 HD1 PHE A 31 9.587 -3.158 3.208 1.00 0.00 H new ATOM 0 HD2 PHE A 31 8.824 -2.267 -0.924 1.00 0.00 H new ATOM 0 HE1 PHE A 31 10.423 -5.403 2.570 1.00 0.00 H new ATOM 0 HE2 PHE A 31 9.660 -4.512 -1.563 1.00 0.00 H new ATOM 0 HZ PHE A 31 10.460 -6.081 0.184 1.00 0.00 H new ATOM 459 N ALA A 32 10.130 1.824 1.762 1.00 0.00 N ATOM 460 CA ALA A 32 9.862 3.289 1.768 1.00 0.00 C ATOM 461 C ALA A 32 9.190 3.683 0.450 1.00 0.00 C ATOM 462 O ALA A 32 9.852 3.856 -0.553 1.00 0.00 O ATOM 463 CB ALA A 32 11.184 4.047 1.913 1.00 0.00 C ATOM 0 H ALA A 32 10.925 1.531 1.194 1.00 0.00 H new ATOM 0 HA ALA A 32 9.207 3.539 2.602 1.00 0.00 H new ATOM 0 HB1 ALA A 32 10.990 5.120 1.918 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.666 3.762 2.848 1.00 0.00 H new ATOM 0 HB3 ALA A 32 11.838 3.800 1.077 1.00 0.00 H new ATOM 469 N PRO A 33 7.889 3.811 0.499 1.00 0.00 N ATOM 470 CA PRO A 33 7.160 4.188 -0.734 1.00 0.00 C ATOM 471 C PRO A 33 7.931 5.272 -1.491 1.00 0.00 C ATOM 472 O PRO A 33 8.113 6.371 -1.006 1.00 0.00 O ATOM 473 CB PRO A 33 5.803 4.726 -0.264 1.00 0.00 C ATOM 474 CG PRO A 33 5.773 4.637 1.277 1.00 0.00 C ATOM 475 CD PRO A 33 7.113 4.047 1.734 1.00 0.00 C ATOM 0 HA PRO A 33 7.043 3.342 -1.411 1.00 0.00 H new ATOM 0 HB2 PRO A 33 5.666 5.757 -0.591 1.00 0.00 H new ATOM 0 HB3 PRO A 33 4.990 4.144 -0.697 1.00 0.00 H new ATOM 0 HG2 PRO A 33 5.620 5.624 1.715 1.00 0.00 H new ATOM 0 HG3 PRO A 33 4.946 4.010 1.608 1.00 0.00 H new ATOM 0 HD2 PRO A 33 7.636 4.733 2.400 1.00 0.00 H new ATOM 0 HD3 PRO A 33 6.964 3.119 2.286 1.00 0.00 H new ATOM 483 N ILE A 34 8.390 4.969 -2.674 1.00 0.00 N ATOM 484 CA ILE A 34 9.156 5.986 -3.455 1.00 0.00 C ATOM 485 C ILE A 34 8.186 6.811 -4.317 1.00 0.00 C ATOM 486 O ILE A 34 8.345 8.008 -4.445 1.00 0.00 O ATOM 487 CB ILE A 34 10.247 5.300 -4.329 1.00 0.00 C ATOM 488 CG1 ILE A 34 10.021 5.580 -5.826 1.00 0.00 C ATOM 489 CG2 ILE A 34 10.244 3.784 -4.101 1.00 0.00 C ATOM 490 CD1 ILE A 34 10.939 4.684 -6.661 1.00 0.00 C ATOM 0 H ILE A 34 8.270 4.066 -3.133 1.00 0.00 H new ATOM 0 HA ILE A 34 9.666 6.659 -2.766 1.00 0.00 H new ATOM 0 HB ILE A 34 11.210 5.715 -4.032 1.00 0.00 H new ATOM 0 HG12 ILE A 34 8.979 5.395 -6.088 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.223 6.629 -6.045 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.013 3.321 -4.720 1.00 0.00 H new ATOM 0 HG22 ILE A 34 10.448 3.574 -3.051 1.00 0.00 H new ATOM 0 HG23 ILE A 34 9.269 3.378 -4.370 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.777 4.884 -7.720 1.00 0.00 H new ATOM 0 HD12 ILE A 34 11.979 4.891 -6.407 1.00 0.00 H new ATOM 0 HD13 ILE A 34 10.716 3.638 -6.451 1.00 0.00 H new ATOM 502 N PRO A 35 7.213 6.145 -4.885 1.00 0.00 N ATOM 503 CA PRO A 35 6.257 6.896 -5.729 1.00 0.00 C ATOM 504 C PRO A 35 5.340 7.748 -4.848 1.00 0.00 C ATOM 505 O PRO A 35 4.548 8.532 -5.334 1.00 0.00 O ATOM 506 CB PRO A 35 5.440 5.837 -6.479 1.00 0.00 C ATOM 507 CG PRO A 35 5.898 4.454 -5.975 1.00 0.00 C ATOM 508 CD PRO A 35 6.993 4.682 -4.924 1.00 0.00 C ATOM 0 HA PRO A 35 6.767 7.569 -6.418 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.374 5.977 -6.299 1.00 0.00 H new ATOM 0 HB3 PRO A 35 5.596 5.924 -7.554 1.00 0.00 H new ATOM 0 HG2 PRO A 35 5.060 3.907 -5.542 1.00 0.00 H new ATOM 0 HG3 PRO A 35 6.279 3.853 -6.800 1.00 0.00 H new ATOM 0 HD2 PRO A 35 6.684 4.307 -3.949 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.909 4.155 -5.192 1.00 0.00 H new ATOM 516 N HIS A 36 5.439 7.599 -3.555 1.00 0.00 N ATOM 517 CA HIS A 36 4.571 8.398 -2.646 1.00 0.00 C ATOM 518 C HIS A 36 3.140 7.861 -2.709 1.00 0.00 C ATOM 519 O HIS A 36 2.190 8.561 -2.421 1.00 0.00 O ATOM 520 CB HIS A 36 4.587 9.864 -3.082 1.00 0.00 C ATOM 521 CG HIS A 36 5.980 10.244 -3.502 1.00 0.00 C ATOM 522 ND1 HIS A 36 6.226 11.050 -4.603 1.00 0.00 N ATOM 523 CD2 HIS A 36 7.212 9.935 -2.982 1.00 0.00 C ATOM 524 CE1 HIS A 36 7.559 11.197 -4.708 1.00 0.00 C ATOM 525 NE2 HIS A 36 8.208 10.538 -3.744 1.00 0.00 N ATOM 0 H HIS A 36 6.083 6.959 -3.090 1.00 0.00 H new ATOM 0 HA HIS A 36 4.944 8.321 -1.625 1.00 0.00 H new ATOM 0 HB2 HIS A 36 3.892 10.017 -3.907 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.255 10.502 -2.263 1.00 0.00 H new ATOM 0 HD2 HIS A 36 7.383 9.317 -2.113 1.00 0.00 H new ATOM 0 HE1 HIS A 36 8.045 11.777 -5.478 1.00 0.00 H new ATOM 0 HE2 HIS A 36 9.216 10.488 -3.598 1.00 0.00 H new ATOM 533 N GLU A 37 2.978 6.621 -3.086 1.00 0.00 N ATOM 534 CA GLU A 37 1.608 6.041 -3.170 1.00 0.00 C ATOM 535 C GLU A 37 1.487 4.866 -2.193 1.00 0.00 C ATOM 536 O GLU A 37 2.475 4.397 -1.664 1.00 0.00 O ATOM 537 CB GLU A 37 1.350 5.547 -4.594 1.00 0.00 C ATOM 538 CG GLU A 37 1.061 6.741 -5.505 1.00 0.00 C ATOM 539 CD GLU A 37 -0.434 7.064 -5.466 1.00 0.00 C ATOM 540 OE1 GLU A 37 -1.197 6.193 -5.079 1.00 0.00 O ATOM 541 OE2 GLU A 37 -0.791 8.173 -5.823 1.00 0.00 O ATOM 0 H GLU A 37 3.735 5.986 -3.339 1.00 0.00 H new ATOM 0 HA GLU A 37 0.875 6.805 -2.911 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.216 4.997 -4.962 1.00 0.00 H new ATOM 0 HB3 GLU A 37 0.507 4.857 -4.603 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.639 7.607 -5.182 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.368 6.515 -6.526 1.00 0.00 H new ATOM 548 N PRO A 38 0.271 4.425 -1.985 1.00 0.00 N ATOM 549 CA PRO A 38 0.076 3.290 -1.054 1.00 0.00 C ATOM 550 C PRO A 38 -0.110 1.982 -1.832 1.00 0.00 C ATOM 551 O PRO A 38 -1.217 1.573 -2.114 1.00 0.00 O ATOM 552 CB PRO A 38 -1.194 3.616 -0.260 1.00 0.00 C ATOM 553 CG PRO A 38 -1.749 4.953 -0.793 1.00 0.00 C ATOM 554 CD PRO A 38 -0.793 5.450 -1.885 1.00 0.00 C ATOM 0 HA PRO A 38 0.939 3.157 -0.402 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.932 2.822 -0.376 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.971 3.691 0.804 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.753 4.818 -1.196 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -1.824 5.684 0.012 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -1.313 5.568 -2.836 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.376 6.423 -1.626 1.00 0.00 H new ATOM 562 N HIS A 39 0.969 1.320 -2.164 1.00 0.00 N ATOM 563 CA HIS A 39 0.872 0.027 -2.911 1.00 0.00 C ATOM 564 C HIS A 39 2.205 -0.267 -3.606 1.00 0.00 C ATOM 565 O HIS A 39 2.483 -1.389 -3.982 1.00 0.00 O ATOM 566 CB HIS A 39 -0.237 0.097 -3.967 1.00 0.00 C ATOM 567 CG HIS A 39 -0.137 1.385 -4.736 1.00 0.00 C ATOM 568 ND1 HIS A 39 0.907 1.981 -5.398 1.00 0.00 N flip ATOM 569 CD2 HIS A 39 -1.224 2.227 -4.910 1.00 0.00 C flip ATOM 570 CE1 HIS A 39 0.478 3.173 -5.975 1.00 0.00 C flip ATOM 571 NE2 HIS A 39 -0.814 3.272 -5.651 1.00 0.00 N flip ATOM 0 H HIS A 39 1.920 1.621 -1.949 1.00 0.00 H new ATOM 0 HA HIS A 39 0.638 -0.766 -2.200 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.155 -0.750 -4.648 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.213 0.026 -3.486 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.220 2.072 -4.521 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.064 3.868 -6.559 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -1.416 4.046 -5.931 1.00 0.00 H new ATOM 579 N ARG A 40 3.029 0.728 -3.784 1.00 0.00 N ATOM 580 CA ARG A 40 4.338 0.501 -4.457 1.00 0.00 C ATOM 581 C ARG A 40 5.457 1.107 -3.611 1.00 0.00 C ATOM 582 O ARG A 40 5.438 2.277 -3.286 1.00 0.00 O ATOM 583 CB ARG A 40 4.322 1.166 -5.836 1.00 0.00 C ATOM 584 CG ARG A 40 3.751 0.192 -6.867 1.00 0.00 C ATOM 585 CD ARG A 40 4.002 0.733 -8.276 1.00 0.00 C ATOM 586 NE ARG A 40 2.765 1.390 -8.783 1.00 0.00 N ATOM 587 CZ ARG A 40 2.823 2.172 -9.826 1.00 0.00 C ATOM 588 NH1 ARG A 40 3.798 3.032 -9.944 1.00 0.00 N ATOM 589 NH2 ARG A 40 1.907 2.095 -10.752 1.00 0.00 N ATOM 0 H ARG A 40 2.852 1.689 -3.492 1.00 0.00 H new ATOM 0 HA ARG A 40 4.509 -0.569 -4.571 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.720 2.074 -5.806 1.00 0.00 H new ATOM 0 HB3 ARG A 40 5.332 1.462 -6.120 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.216 -0.787 -6.754 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.682 0.058 -6.703 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.826 1.446 -8.262 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.295 -0.079 -8.942 1.00 0.00 H new ATOM 0 HE ARG A 40 1.873 1.229 -8.315 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.515 3.093 -9.221 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.843 3.643 -10.759 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.145 1.423 -10.661 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.953 2.707 -11.567 1.00 0.00 H new ATOM 603 N CYS A 41 6.430 0.318 -3.247 1.00 0.00 N ATOM 604 CA CYS A 41 7.546 0.846 -2.416 1.00 0.00 C ATOM 605 C CYS A 41 8.824 0.062 -2.725 1.00 0.00 C ATOM 606 O CYS A 41 8.776 -1.030 -3.256 1.00 0.00 O ATOM 607 CB CYS A 41 7.185 0.694 -0.937 1.00 0.00 C ATOM 608 SG CYS A 41 5.542 1.402 -0.652 1.00 0.00 S ATOM 0 H CYS A 41 6.500 -0.670 -3.490 1.00 0.00 H new ATOM 0 HA CYS A 41 7.711 1.900 -2.641 1.00 0.00 H new ATOM 0 HB2 CYS A 41 7.195 -0.358 -0.654 1.00 0.00 H new ATOM 0 HB3 CYS A 41 7.925 1.199 -0.316 1.00 0.00 H new ATOM 613 N GLN A 42 9.966 0.607 -2.403 1.00 0.00 N ATOM 614 CA GLN A 42 11.237 -0.109 -2.688 1.00 0.00 C ATOM 615 C GLN A 42 11.761 -0.749 -1.401 1.00 0.00 C ATOM 616 O GLN A 42 11.002 -1.190 -0.562 1.00 0.00 O ATOM 617 CB GLN A 42 12.265 0.888 -3.227 1.00 0.00 C ATOM 618 CG GLN A 42 13.098 0.221 -4.323 1.00 0.00 C ATOM 619 CD GLN A 42 12.672 0.762 -5.689 1.00 0.00 C ATOM 620 OE1 GLN A 42 12.629 2.053 -5.881 1.00 0.00 O flip ATOM 621 NE2 GLN A 42 12.373 0.004 -6.591 1.00 0.00 N flip ATOM 0 H GLN A 42 10.071 1.517 -1.955 1.00 0.00 H new ATOM 0 HA GLN A 42 11.063 -0.888 -3.430 1.00 0.00 H new ATOM 0 HB2 GLN A 42 11.760 1.768 -3.625 1.00 0.00 H new ATOM 0 HB3 GLN A 42 12.913 1.230 -2.420 1.00 0.00 H new ATOM 0 HG2 GLN A 42 14.158 0.415 -4.158 1.00 0.00 H new ATOM 0 HG3 GLN A 42 12.963 -0.860 -4.290 1.00 0.00 H new ATOM 0 HE21 GLN A 42 12.406 -1.004 -6.442 1.00 0.00 H new ATOM 0 HE22 GLN A 42 12.089 0.376 -7.497 1.00 0.00 H new ATOM 630 N MET A 43 13.052 -0.803 -1.238 1.00 0.00 N ATOM 631 CA MET A 43 13.624 -1.416 -0.007 1.00 0.00 C ATOM 632 C MET A 43 14.234 -0.323 0.873 1.00 0.00 C ATOM 633 O MET A 43 15.435 -0.237 1.031 1.00 0.00 O ATOM 634 CB MET A 43 14.711 -2.421 -0.396 1.00 0.00 C ATOM 635 CG MET A 43 15.057 -3.292 0.812 1.00 0.00 C ATOM 636 SD MET A 43 14.096 -4.824 0.748 1.00 0.00 S ATOM 637 CE MET A 43 15.197 -5.738 -0.359 1.00 0.00 C ATOM 0 H MET A 43 13.738 -0.449 -1.905 1.00 0.00 H new ATOM 0 HA MET A 43 12.834 -1.927 0.544 1.00 0.00 H new ATOM 0 HB2 MET A 43 14.366 -3.045 -1.221 1.00 0.00 H new ATOM 0 HB3 MET A 43 15.600 -1.895 -0.745 1.00 0.00 H new ATOM 0 HG2 MET A 43 16.123 -3.519 0.816 1.00 0.00 H new ATOM 0 HG3 MET A 43 14.842 -2.754 1.735 1.00 0.00 H new ATOM 0 HE1 MET A 43 14.789 -6.733 -0.538 1.00 0.00 H new ATOM 0 HE2 MET A 43 15.285 -5.206 -1.306 1.00 0.00 H new ATOM 0 HE3 MET A 43 16.182 -5.827 0.100 1.00 0.00 H new ATOM 647 N PHE A 44 13.414 0.514 1.448 1.00 0.00 N ATOM 648 CA PHE A 44 13.949 1.597 2.318 1.00 0.00 C ATOM 649 C PHE A 44 14.960 2.432 1.530 1.00 0.00 C ATOM 650 O PHE A 44 15.600 3.277 2.133 1.00 0.00 O ATOM 651 CB PHE A 44 14.637 0.977 3.536 1.00 0.00 C ATOM 652 CG PHE A 44 14.332 1.801 4.763 1.00 0.00 C ATOM 653 CD1 PHE A 44 13.005 1.992 5.167 1.00 0.00 C ATOM 654 CD2 PHE A 44 15.376 2.374 5.499 1.00 0.00 C ATOM 655 CE1 PHE A 44 12.722 2.755 6.306 1.00 0.00 C ATOM 656 CE2 PHE A 44 15.094 3.137 6.638 1.00 0.00 C ATOM 657 CZ PHE A 44 13.767 3.327 7.041 1.00 0.00 C ATOM 658 OXT PHE A 44 15.078 2.210 0.336 1.00 0.00 O ATOM 0 H PHE A 44 12.399 0.494 1.353 1.00 0.00 H new ATOM 0 HA PHE A 44 13.131 2.236 2.649 1.00 0.00 H new ATOM 0 HB2 PHE A 44 14.293 -0.047 3.679 1.00 0.00 H new ATOM 0 HB3 PHE A 44 15.714 0.932 3.374 1.00 0.00 H new ATOM 0 HD1 PHE A 44 12.199 1.550 4.599 1.00 0.00 H new ATOM 0 HD2 PHE A 44 16.400 2.227 5.188 1.00 0.00 H new ATOM 0 HE1 PHE A 44 11.698 2.902 6.617 1.00 0.00 H new ATOM 0 HE2 PHE A 44 15.900 3.579 7.206 1.00 0.00 H new ATOM 0 HZ PHE A 44 13.549 3.916 7.920 1.00 0.00 H new