USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 279 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 5 THR OG1 : rot 45:sc= 0.0177 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0271 USER MOD Single : A 12 GLN : amide:sc= -2.48 K(o=-2.5,f=-5.3!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 76:sc= 0.103 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 140:sc= -1.37 USER MOD Single : A 29 SER OG : rot 107:sc= 0.224 USER MOD Single : A 30 HIS : no HE2:sc= -2.19 K(o=-1.6,f=-6.3!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -57:sc= 1.17 USER MOD Single : A 36 SER OG : rot 38:sc= 1.21 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 13.167 6.991 -1.784 1.00 0.00 N ATOM 43 CA CYS A 4 11.809 7.346 -1.389 1.00 0.00 C ATOM 44 C CYS A 4 10.938 6.101 -1.253 1.00 0.00 C ATOM 45 O CYS A 4 11.401 4.981 -1.466 1.00 0.00 O ATOM 46 CB CYS A 4 11.194 8.305 -2.410 1.00 0.00 C ATOM 47 SG CYS A 4 11.609 10.057 -2.130 1.00 0.00 S ATOM 0 HA CYS A 4 11.857 7.840 -0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.527 8.019 -3.408 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.110 8.192 -2.391 1.00 0.00 H new ATOM 52 N THR A 5 9.673 6.306 -0.899 1.00 0.00 N ATOM 53 CA THR A 5 8.737 5.200 -0.736 1.00 0.00 C ATOM 54 C THR A 5 8.380 4.586 -2.086 1.00 0.00 C ATOM 55 O THR A 5 7.534 5.109 -2.812 1.00 0.00 O ATOM 56 CB THR A 5 7.468 5.679 -0.029 1.00 0.00 C ATOM 57 OG1 THR A 5 6.846 6.718 -0.764 1.00 0.00 O ATOM 58 CG2 THR A 5 7.721 6.194 1.371 1.00 0.00 C ATOM 0 H THR A 5 9.273 7.227 -0.720 1.00 0.00 H new ATOM 0 HA THR A 5 9.218 4.436 -0.126 1.00 0.00 H new ATOM 0 HB THR A 5 6.825 4.802 0.035 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.822 6.478 -1.714 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.780 6.518 1.815 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.155 5.399 1.978 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.411 7.037 1.330 1.00 0.00 H new ATOM 66 N THR A 6 9.030 3.475 -2.416 1.00 0.00 N ATOM 67 CA THR A 6 8.780 2.791 -3.680 1.00 0.00 C ATOM 68 C THR A 6 7.954 1.528 -3.461 1.00 0.00 C ATOM 69 O THR A 6 8.442 0.544 -2.904 1.00 0.00 O ATOM 70 CB THR A 6 10.102 2.437 -4.363 1.00 0.00 C ATOM 71 OG1 THR A 6 11.098 2.134 -3.402 1.00 0.00 O ATOM 72 CG2 THR A 6 10.637 3.547 -5.243 1.00 0.00 C ATOM 0 H THR A 6 9.733 3.029 -1.827 1.00 0.00 H new ATOM 0 HA THR A 6 8.216 3.466 -4.324 1.00 0.00 H new ATOM 0 HB THR A 6 9.881 1.573 -4.989 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.935 1.909 -3.859 1.00 0.00 H new ATOM 0 HG21 THR A 6 11.576 3.231 -5.697 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.913 3.771 -6.026 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.808 4.439 -4.640 1.00 0.00 H new ATOM 80 N GLY A 7 6.701 1.562 -3.902 1.00 0.00 N ATOM 81 CA GLY A 7 5.828 0.414 -3.745 1.00 0.00 C ATOM 82 C GLY A 7 4.446 0.651 -4.328 1.00 0.00 C ATOM 83 O GLY A 7 4.210 1.671 -4.974 1.00 0.00 O ATOM 0 H GLY A 7 6.275 2.364 -4.365 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.280 -0.451 -4.230 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.736 0.174 -2.686 1.00 0.00 H new ATOM 87 N PRO A 8 3.505 -0.285 -4.117 1.00 0.00 N ATOM 88 CA PRO A 8 2.140 -0.164 -4.634 1.00 0.00 C ATOM 89 C PRO A 8 1.299 0.832 -3.840 1.00 0.00 C ATOM 90 O PRO A 8 0.340 1.401 -4.361 1.00 0.00 O ATOM 91 CB PRO A 8 1.582 -1.578 -4.475 1.00 0.00 C ATOM 92 CG PRO A 8 2.324 -2.145 -3.315 1.00 0.00 C ATOM 93 CD PRO A 8 3.701 -1.538 -3.359 1.00 0.00 C ATOM 0 HA PRO A 8 2.123 0.208 -5.658 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.508 -1.562 -4.289 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.741 -2.171 -5.376 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.823 -1.905 -2.377 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.376 -3.232 -3.380 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.086 -1.345 -2.358 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.414 -2.198 -3.853 1.00 0.00 H new ATOM 101 N CYS A 9 1.661 1.034 -2.577 1.00 0.00 N ATOM 102 CA CYS A 9 0.933 1.959 -1.714 1.00 0.00 C ATOM 103 C CYS A 9 1.748 3.223 -1.452 1.00 0.00 C ATOM 104 O CYS A 9 1.788 3.726 -0.329 1.00 0.00 O ATOM 105 CB CYS A 9 0.577 1.277 -0.390 1.00 0.00 C ATOM 106 SG CYS A 9 -1.185 1.395 0.056 1.00 0.00 S ATOM 0 H CYS A 9 2.452 0.571 -2.129 1.00 0.00 H new ATOM 0 HA CYS A 9 0.014 2.247 -2.225 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.856 0.225 -0.449 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.173 1.721 0.407 1.00 0.00 H new ATOM 111 N CYS A 10 2.392 3.736 -2.495 1.00 0.00 N ATOM 112 CA CYS A 10 3.200 4.944 -2.374 1.00 0.00 C ATOM 113 C CYS A 10 3.764 5.363 -3.727 1.00 0.00 C ATOM 114 O CYS A 10 4.392 4.565 -4.424 1.00 0.00 O ATOM 115 CB CYS A 10 4.342 4.724 -1.381 1.00 0.00 C ATOM 116 SG CYS A 10 5.433 3.326 -1.799 1.00 0.00 S ATOM 0 H CYS A 10 2.370 3.335 -3.432 1.00 0.00 H new ATOM 0 HA CYS A 10 2.556 5.743 -2.006 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.940 5.633 -1.325 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.920 4.558 -0.390 1.00 0.00 H new ATOM 121 N ARG A 11 3.539 6.620 -4.092 1.00 0.00 N ATOM 122 CA ARG A 11 4.027 7.149 -5.359 1.00 0.00 C ATOM 123 C ARG A 11 5.370 7.843 -5.173 1.00 0.00 C ATOM 124 O ARG A 11 6.035 7.661 -4.153 1.00 0.00 O ATOM 125 CB ARG A 11 3.008 8.120 -5.959 1.00 0.00 C ATOM 126 CG ARG A 11 2.869 8.002 -7.468 1.00 0.00 C ATOM 127 CD ARG A 11 1.687 7.127 -7.852 1.00 0.00 C ATOM 128 NE ARG A 11 1.396 7.198 -9.282 1.00 0.00 N ATOM 129 CZ ARG A 11 2.105 6.566 -10.215 1.00 0.00 C ATOM 130 NH1 ARG A 11 3.146 5.817 -9.874 1.00 0.00 N ATOM 131 NH2 ARG A 11 1.772 6.684 -11.493 1.00 0.00 N ATOM 0 H ARG A 11 3.021 7.293 -3.527 1.00 0.00 H new ATOM 0 HA ARG A 11 4.164 6.315 -6.047 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.036 7.944 -5.498 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.299 9.140 -5.708 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.744 8.994 -7.902 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.784 7.584 -7.887 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.896 6.094 -7.575 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.808 7.437 -7.287 1.00 0.00 H new ATOM 0 HE ARG A 11 0.603 7.765 -9.583 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.407 5.723 -8.892 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.685 5.335 -10.593 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.973 7.259 -11.761 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.315 6.200 -12.208 1.00 0.00 H new ATOM 145 N GLN A 12 5.770 8.637 -6.162 1.00 0.00 N ATOM 146 CA GLN A 12 7.039 9.348 -6.096 1.00 0.00 C ATOM 147 C GLN A 12 7.163 10.127 -4.795 1.00 0.00 C ATOM 148 O GLN A 12 6.681 11.254 -4.678 1.00 0.00 O ATOM 149 CB GLN A 12 7.195 10.297 -7.277 1.00 0.00 C ATOM 150 CG GLN A 12 6.797 9.687 -8.611 1.00 0.00 C ATOM 151 CD GLN A 12 5.425 10.139 -9.072 1.00 0.00 C ATOM 152 OE1 GLN A 12 4.519 9.326 -9.252 1.00 0.00 O ATOM 153 NE2 GLN A 12 5.266 11.443 -9.266 1.00 0.00 N ATOM 0 H GLN A 12 5.235 8.803 -7.015 1.00 0.00 H new ATOM 0 HA GLN A 12 7.832 8.602 -6.136 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.589 11.186 -7.099 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.233 10.625 -7.333 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.537 9.957 -9.365 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.809 8.600 -8.527 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.045 12.081 -9.104 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.365 11.806 -9.577 1.00 0.00 H new ATOM 162 N CYS A 13 7.815 9.511 -3.826 1.00 0.00 N ATOM 163 CA CYS A 13 8.021 10.125 -2.519 1.00 0.00 C ATOM 164 C CYS A 13 6.689 10.512 -1.879 1.00 0.00 C ATOM 165 O CYS A 13 6.446 11.682 -1.584 1.00 0.00 O ATOM 166 CB CYS A 13 8.918 11.358 -2.648 1.00 0.00 C ATOM 167 SG CYS A 13 10.493 11.045 -3.508 1.00 0.00 S ATOM 0 H CYS A 13 8.216 8.577 -3.917 1.00 0.00 H new ATOM 0 HA CYS A 13 8.510 9.394 -1.876 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.373 12.136 -3.182 1.00 0.00 H new ATOM 0 HB3 CYS A 13 9.131 11.745 -1.652 1.00 0.00 H new ATOM 172 N LYS A 14 5.831 9.520 -1.667 1.00 0.00 N ATOM 173 CA LYS A 14 4.525 9.755 -1.062 1.00 0.00 C ATOM 174 C LYS A 14 3.775 8.441 -0.861 1.00 0.00 C ATOM 175 O LYS A 14 3.854 7.538 -1.693 1.00 0.00 O ATOM 176 CB LYS A 14 3.697 10.701 -1.935 1.00 0.00 C ATOM 177 CG LYS A 14 3.746 12.150 -1.477 1.00 0.00 C ATOM 178 CD LYS A 14 2.404 12.840 -1.665 1.00 0.00 C ATOM 179 CE LYS A 14 1.396 12.392 -0.618 1.00 0.00 C ATOM 180 NZ LYS A 14 0.020 12.865 -0.933 1.00 0.00 N ATOM 0 H LYS A 14 6.016 8.546 -1.905 1.00 0.00 H new ATOM 0 HA LYS A 14 4.681 10.216 -0.087 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.055 10.641 -2.963 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.660 10.365 -1.939 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.033 12.191 -0.426 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.513 12.684 -2.038 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.537 13.920 -1.605 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.018 12.622 -2.661 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.400 11.304 -0.553 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.695 12.771 0.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.637 12.539 -0.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.010 13.904 -0.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.276 12.483 -1.854 1.00 0.00 H new ATOM 194 N LEU A 15 3.049 8.342 0.247 1.00 0.00 N ATOM 195 CA LEU A 15 2.286 7.138 0.555 1.00 0.00 C ATOM 196 C LEU A 15 0.795 7.363 0.321 1.00 0.00 C ATOM 197 O LEU A 15 0.343 8.500 0.184 1.00 0.00 O ATOM 198 CB LEU A 15 2.529 6.708 2.003 1.00 0.00 C ATOM 199 CG LEU A 15 2.084 7.717 3.063 1.00 0.00 C ATOM 200 CD1 LEU A 15 0.614 7.525 3.400 1.00 0.00 C ATOM 201 CD2 LEU A 15 2.941 7.586 4.313 1.00 0.00 C ATOM 0 H LEU A 15 2.973 9.080 0.946 1.00 0.00 H new ATOM 0 HA LEU A 15 2.624 6.345 -0.112 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.008 5.767 2.178 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.593 6.513 2.134 1.00 0.00 H new ATOM 0 HG LEU A 15 2.214 8.721 2.660 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.316 8.252 4.156 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.013 7.668 2.502 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.457 6.517 3.784 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.612 8.311 5.058 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.842 6.579 4.718 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.984 7.774 4.060 1.00 0.00 H new ATOM 213 N LYS A 16 0.037 6.272 0.276 1.00 0.00 N ATOM 214 CA LYS A 16 -1.403 6.350 0.058 1.00 0.00 C ATOM 215 C LYS A 16 -2.140 6.628 1.366 1.00 0.00 C ATOM 216 O LYS A 16 -1.650 6.300 2.446 1.00 0.00 O ATOM 217 CB LYS A 16 -1.916 5.050 -0.564 1.00 0.00 C ATOM 218 CG LYS A 16 -1.872 5.044 -2.083 1.00 0.00 C ATOM 219 CD LYS A 16 -2.493 3.778 -2.652 1.00 0.00 C ATOM 220 CE LYS A 16 -2.467 3.780 -4.172 1.00 0.00 C ATOM 221 NZ LYS A 16 -3.759 4.245 -4.749 1.00 0.00 N ATOM 0 H LYS A 16 0.396 5.324 0.388 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.597 7.175 -0.628 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.321 4.218 -0.188 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.942 4.881 -0.238 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.402 5.915 -2.467 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.838 5.126 -2.419 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.954 2.907 -2.279 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.522 3.688 -2.305 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.661 4.425 -4.520 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.249 2.775 -4.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.700 4.232 -5.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.525 3.615 -4.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.955 5.214 -4.426 1.00 0.00 H new ATOM 235 N PRO A 17 -3.335 7.239 1.284 1.00 0.00 N ATOM 236 CA PRO A 17 -4.141 7.560 2.466 1.00 0.00 C ATOM 237 C PRO A 17 -4.652 6.312 3.176 1.00 0.00 C ATOM 238 O PRO A 17 -4.938 5.296 2.541 1.00 0.00 O ATOM 239 CB PRO A 17 -5.312 8.366 1.898 1.00 0.00 C ATOM 240 CG PRO A 17 -5.400 7.961 0.467 1.00 0.00 C ATOM 241 CD PRO A 17 -3.992 7.663 0.034 1.00 0.00 C ATOM 0 HA PRO A 17 -3.561 8.099 3.215 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.238 8.144 2.429 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.138 9.438 1.995 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.039 7.086 0.348 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.834 8.757 -0.138 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.961 6.879 -0.723 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.509 8.540 -0.397 1.00 0.00 H new ATOM 249 N ALA A 18 -4.766 6.396 4.496 1.00 0.00 N ATOM 250 CA ALA A 18 -5.244 5.275 5.296 1.00 0.00 C ATOM 251 C ALA A 18 -6.655 4.871 4.883 1.00 0.00 C ATOM 252 O ALA A 18 -7.601 5.646 5.029 1.00 0.00 O ATOM 253 CB ALA A 18 -5.205 5.627 6.775 1.00 0.00 C ATOM 0 H ALA A 18 -4.534 7.230 5.036 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.584 4.426 5.120 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.565 4.781 7.360 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.181 5.861 7.067 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.841 6.492 6.960 1.00 0.00 H new ATOM 259 N GLY A 19 -6.790 3.654 4.367 1.00 0.00 N ATOM 260 CA GLY A 19 -8.088 3.167 3.940 1.00 0.00 C ATOM 261 C GLY A 19 -8.171 2.964 2.439 1.00 0.00 C ATOM 262 O GLY A 19 -9.263 2.895 1.876 1.00 0.00 O ATOM 0 H GLY A 19 -6.022 2.995 4.237 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.301 2.224 4.443 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.857 3.874 4.250 1.00 0.00 H new ATOM 266 N THR A 20 -7.015 2.866 1.789 1.00 0.00 N ATOM 267 CA THR A 20 -6.965 2.668 0.346 1.00 0.00 C ATOM 268 C THR A 20 -6.694 1.206 0.008 1.00 0.00 C ATOM 269 O THR A 20 -6.300 0.422 0.871 1.00 0.00 O ATOM 270 CB THR A 20 -5.884 3.555 -0.275 1.00 0.00 C ATOM 271 OG1 THR A 20 -5.912 4.851 0.295 1.00 0.00 O ATOM 272 CG2 THR A 20 -6.024 3.709 -1.774 1.00 0.00 C ATOM 0 H THR A 20 -6.101 2.921 2.239 1.00 0.00 H new ATOM 0 HA THR A 20 -7.935 2.945 -0.068 1.00 0.00 H new ATOM 0 HB THR A 20 -4.940 3.051 -0.065 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.515 4.823 1.190 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.226 4.350 -2.150 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.957 2.730 -2.248 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.990 4.159 -2.005 1.00 0.00 H new ATOM 280 N THR A 21 -6.907 0.846 -1.253 1.00 0.00 N ATOM 281 CA THR A 21 -6.685 -0.522 -1.705 1.00 0.00 C ATOM 282 C THR A 21 -5.439 -0.607 -2.582 1.00 0.00 C ATOM 283 O THR A 21 -5.364 0.027 -3.634 1.00 0.00 O ATOM 284 CB THR A 21 -7.905 -1.035 -2.474 1.00 0.00 C ATOM 285 OG1 THR A 21 -8.972 -0.105 -2.405 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.421 -2.361 -1.959 1.00 0.00 C ATOM 0 H THR A 21 -7.233 1.483 -1.980 1.00 0.00 H new ATOM 0 HA THR A 21 -6.533 -1.149 -0.827 1.00 0.00 H new ATOM 0 HB THR A 21 -7.563 -1.168 -3.500 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.741 -0.452 -2.904 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.286 -2.668 -2.547 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.638 -3.114 -2.045 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.711 -2.257 -0.914 1.00 0.00 H new ATOM 294 N CYS A 22 -4.463 -1.393 -2.139 1.00 0.00 N ATOM 295 CA CYS A 22 -3.219 -1.559 -2.882 1.00 0.00 C ATOM 296 C CYS A 22 -3.262 -2.815 -3.747 1.00 0.00 C ATOM 297 O CYS A 22 -2.796 -2.811 -4.887 1.00 0.00 O ATOM 298 CB CYS A 22 -2.032 -1.631 -1.918 1.00 0.00 C ATOM 299 SG CYS A 22 -2.017 -3.117 -0.863 1.00 0.00 S ATOM 0 H CYS A 22 -4.509 -1.925 -1.270 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.098 -0.695 -3.536 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.107 -1.599 -2.494 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.041 -0.747 -1.281 1.00 0.00 H new ATOM 304 N TRP A 23 -3.821 -3.888 -3.197 1.00 0.00 N ATOM 305 CA TRP A 23 -3.921 -5.152 -3.918 1.00 0.00 C ATOM 306 C TRP A 23 -5.378 -5.524 -4.171 1.00 0.00 C ATOM 307 O TRP A 23 -5.793 -6.656 -3.920 1.00 0.00 O ATOM 308 CB TRP A 23 -3.225 -6.265 -3.131 1.00 0.00 C ATOM 309 CG TRP A 23 -2.454 -7.211 -3.998 1.00 0.00 C ATOM 310 CD1 TRP A 23 -1.572 -6.881 -4.986 1.00 0.00 C ATOM 311 CD2 TRP A 23 -2.496 -8.641 -3.957 1.00 0.00 C ATOM 312 NE1 TRP A 23 -1.062 -8.019 -5.562 1.00 0.00 N ATOM 313 CE2 TRP A 23 -1.613 -9.113 -4.947 1.00 0.00 C ATOM 314 CE3 TRP A 23 -3.192 -9.569 -3.178 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -1.411 -10.471 -5.178 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -2.990 -10.917 -3.408 1.00 0.00 C ATOM 317 CH2 TRP A 23 -2.106 -11.357 -4.401 1.00 0.00 C ATOM 0 H TRP A 23 -4.211 -3.908 -2.255 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.427 -5.032 -4.882 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.549 -5.817 -2.403 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.972 -6.825 -2.569 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.313 -5.873 -5.273 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.384 -8.046 -6.323 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.876 -9.239 -2.410 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.730 -10.813 -5.943 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.523 -11.643 -2.812 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.970 -12.417 -4.557 1.00 0.00 H new ATOM 328 N LYS A 24 -6.152 -4.567 -4.671 1.00 0.00 N ATOM 329 CA LYS A 24 -7.562 -4.798 -4.958 1.00 0.00 C ATOM 330 C LYS A 24 -7.728 -5.766 -6.126 1.00 0.00 C ATOM 331 O LYS A 24 -8.120 -5.370 -7.224 1.00 0.00 O ATOM 332 CB LYS A 24 -8.266 -3.476 -5.271 1.00 0.00 C ATOM 333 CG LYS A 24 -7.655 -2.724 -6.441 1.00 0.00 C ATOM 334 CD LYS A 24 -7.772 -1.219 -6.258 1.00 0.00 C ATOM 335 CE LYS A 24 -7.533 -0.479 -7.564 1.00 0.00 C ATOM 336 NZ LYS A 24 -8.297 0.798 -7.627 1.00 0.00 N ATOM 0 H LYS A 24 -5.826 -3.624 -4.886 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.018 -5.242 -4.073 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.316 -3.675 -5.486 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.237 -2.840 -4.386 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.605 -2.999 -6.543 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.153 -3.019 -7.365 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.763 -0.974 -5.876 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.051 -0.885 -5.512 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.469 -0.271 -7.674 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.821 -1.116 -8.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.107 1.272 -8.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.315 0.598 -7.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.004 1.417 -6.844 1.00 0.00 H new ATOM 350 N THR A 25 -7.426 -7.036 -5.881 1.00 0.00 N ATOM 351 CA THR A 25 -7.540 -8.062 -6.912 1.00 0.00 C ATOM 352 C THR A 25 -8.825 -8.865 -6.738 1.00 0.00 C ATOM 353 O THR A 25 -9.524 -8.727 -5.734 1.00 0.00 O ATOM 354 CB THR A 25 -6.330 -8.996 -6.867 1.00 0.00 C ATOM 355 OG1 THR A 25 -5.163 -8.287 -6.493 1.00 0.00 O ATOM 356 CG2 THR A 25 -6.051 -9.677 -8.190 1.00 0.00 C ATOM 0 H THR A 25 -7.100 -7.380 -4.978 1.00 0.00 H new ATOM 0 HA THR A 25 -7.571 -7.567 -7.882 1.00 0.00 H new ATOM 0 HB THR A 25 -6.581 -9.759 -6.130 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.400 -8.902 -6.468 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.180 -10.325 -8.089 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.915 -10.273 -8.482 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.856 -8.923 -8.953 1.00 0.00 H new ATOM 364 N SER A 26 -9.129 -9.704 -7.722 1.00 0.00 N ATOM 365 CA SER A 26 -10.330 -10.531 -7.678 1.00 0.00 C ATOM 366 C SER A 26 -10.142 -11.740 -6.761 1.00 0.00 C ATOM 367 O SER A 26 -11.082 -12.498 -6.523 1.00 0.00 O ATOM 368 CB SER A 26 -10.701 -10.999 -9.086 1.00 0.00 C ATOM 369 OG SER A 26 -11.480 -10.025 -9.760 1.00 0.00 O ATOM 0 H SER A 26 -8.561 -9.830 -8.560 1.00 0.00 H new ATOM 0 HA SER A 26 -11.139 -9.922 -7.274 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.794 -11.201 -9.656 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.256 -11.935 -9.027 1.00 0.00 H new ATOM 0 HG SER A 26 -11.702 -10.348 -10.658 1.00 0.00 H new ATOM 375 N VAL A 27 -8.926 -11.919 -6.250 1.00 0.00 N ATOM 376 CA VAL A 27 -8.629 -13.038 -5.364 1.00 0.00 C ATOM 377 C VAL A 27 -8.599 -12.593 -3.905 1.00 0.00 C ATOM 378 O VAL A 27 -9.019 -13.329 -3.012 1.00 0.00 O ATOM 379 CB VAL A 27 -7.282 -13.697 -5.724 1.00 0.00 C ATOM 380 CG1 VAL A 27 -6.137 -12.710 -5.552 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.052 -14.945 -4.884 1.00 0.00 C ATOM 0 H VAL A 27 -8.133 -11.304 -6.435 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.426 -13.769 -5.497 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.317 -13.996 -6.772 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.196 -13.195 -5.811 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.295 -11.852 -6.206 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.099 -12.374 -4.516 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.096 -15.394 -5.154 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.041 -14.676 -3.828 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.854 -15.660 -5.068 1.00 0.00 H new ATOM 391 N SER A 28 -8.099 -11.384 -3.671 1.00 0.00 N ATOM 392 CA SER A 28 -8.014 -10.841 -2.319 1.00 0.00 C ATOM 393 C SER A 28 -7.457 -9.421 -2.336 1.00 0.00 C ATOM 394 O SER A 28 -7.216 -8.850 -3.400 1.00 0.00 O ATOM 395 CB SER A 28 -7.136 -11.735 -1.441 1.00 0.00 C ATOM 396 OG SER A 28 -7.664 -11.839 -0.130 1.00 0.00 O ATOM 0 H SER A 28 -7.747 -10.762 -4.399 1.00 0.00 H new ATOM 0 HA SER A 28 -9.021 -10.812 -1.903 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.062 -12.727 -1.886 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.126 -11.328 -1.398 1.00 0.00 H new ATOM 0 HG SER A 28 -7.568 -12.761 0.189 1.00 0.00 H new ATOM 402 N SER A 29 -7.254 -8.857 -1.149 1.00 0.00 N ATOM 403 CA SER A 29 -6.725 -7.504 -1.026 1.00 0.00 C ATOM 404 C SER A 29 -6.009 -7.320 0.309 1.00 0.00 C ATOM 405 O SER A 29 -6.284 -8.032 1.275 1.00 0.00 O ATOM 406 CB SER A 29 -7.852 -6.478 -1.159 1.00 0.00 C ATOM 407 OG SER A 29 -8.934 -6.794 -0.300 1.00 0.00 O ATOM 0 H SER A 29 -7.448 -9.316 -0.259 1.00 0.00 H new ATOM 0 HA SER A 29 -6.005 -7.348 -1.829 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.473 -5.484 -0.921 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.200 -6.448 -2.191 1.00 0.00 H new ATOM 0 HG SER A 29 -8.952 -6.162 0.449 1.00 0.00 H new ATOM 413 N HIS A 30 -5.088 -6.363 0.354 1.00 0.00 N ATOM 414 CA HIS A 30 -4.331 -6.089 1.571 1.00 0.00 C ATOM 415 C HIS A 30 -4.740 -4.753 2.183 1.00 0.00 C ATOM 416 O HIS A 30 -4.710 -4.583 3.402 1.00 0.00 O ATOM 417 CB HIS A 30 -2.831 -6.087 1.271 1.00 0.00 C ATOM 418 CG HIS A 30 -2.336 -7.379 0.699 1.00 0.00 C ATOM 419 ND1 HIS A 30 -1.196 -8.013 1.149 1.00 0.00 N ATOM 420 CD2 HIS A 30 -2.833 -8.160 -0.289 1.00 0.00 C ATOM 421 CE1 HIS A 30 -1.014 -9.126 0.461 1.00 0.00 C ATOM 422 NE2 HIS A 30 -1.993 -9.239 -0.417 1.00 0.00 N ATOM 0 H HIS A 30 -4.848 -5.765 -0.437 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.552 -6.877 2.290 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.609 -5.280 0.572 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.285 -5.872 2.190 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -0.589 -7.675 1.896 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.724 -7.970 -0.869 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.202 -9.825 0.594 1.00 0.00 H new ATOM 431 N TYR A 31 -5.120 -3.806 1.331 1.00 0.00 N ATOM 432 CA TYR A 31 -5.533 -2.486 1.792 1.00 0.00 C ATOM 433 C TYR A 31 -4.401 -1.796 2.548 1.00 0.00 C ATOM 434 O TYR A 31 -3.401 -2.424 2.895 1.00 0.00 O ATOM 435 CB TYR A 31 -6.767 -2.598 2.689 1.00 0.00 C ATOM 436 CG TYR A 31 -8.065 -2.713 1.923 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.549 -3.952 1.521 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.806 -1.583 1.601 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.735 -4.061 0.819 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.993 -1.684 0.900 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.453 -2.924 0.512 1.00 0.00 C ATOM 442 OH TYR A 31 -11.634 -3.029 -0.186 1.00 0.00 O ATOM 0 H TYR A 31 -5.150 -3.928 0.319 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.782 -1.885 0.918 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.658 -3.469 3.335 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.814 -1.724 3.338 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.990 -4.844 1.761 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.449 -0.610 1.903 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.097 -5.031 0.513 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.557 -0.796 0.657 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.015 -2.136 -0.320 1.00 0.00 H new ATOM 452 N CYS A 32 -4.565 -0.502 2.799 1.00 0.00 N ATOM 453 CA CYS A 32 -3.556 0.271 3.513 1.00 0.00 C ATOM 454 C CYS A 32 -4.172 1.012 4.696 1.00 0.00 C ATOM 455 O CYS A 32 -5.284 1.531 4.605 1.00 0.00 O ATOM 456 CB CYS A 32 -2.882 1.267 2.566 1.00 0.00 C ATOM 457 SG CYS A 32 -1.243 0.735 1.974 1.00 0.00 S ATOM 0 H CYS A 32 -5.387 0.033 2.519 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.806 -0.422 3.894 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.532 1.432 1.706 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.779 2.225 3.076 1.00 0.00 H new ATOM 462 N THR A 33 -3.440 1.057 5.804 1.00 0.00 N ATOM 463 CA THR A 33 -3.913 1.735 7.005 1.00 0.00 C ATOM 464 C THR A 33 -3.174 3.054 7.214 1.00 0.00 C ATOM 465 O THR A 33 -3.097 3.561 8.333 1.00 0.00 O ATOM 466 CB THR A 33 -3.731 0.836 8.229 1.00 0.00 C ATOM 467 OG1 THR A 33 -4.059 1.534 9.417 1.00 0.00 O ATOM 468 CG2 THR A 33 -2.321 0.309 8.380 1.00 0.00 C ATOM 0 H THR A 33 -2.517 0.632 5.895 1.00 0.00 H new ATOM 0 HA THR A 33 -4.974 1.951 6.875 1.00 0.00 H new ATOM 0 HB THR A 33 -4.402 -0.008 8.069 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.503 2.338 9.488 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.261 -0.321 9.267 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.055 -0.277 7.500 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.629 1.145 8.481 1.00 0.00 H new ATOM 476 N GLY A 34 -2.632 3.606 6.132 1.00 0.00 N ATOM 477 CA GLY A 34 -1.908 4.861 6.222 1.00 0.00 C ATOM 478 C GLY A 34 -0.747 4.795 7.195 1.00 0.00 C ATOM 479 O GLY A 34 -0.345 5.811 7.761 1.00 0.00 O ATOM 0 H GLY A 34 -2.681 3.206 5.195 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.535 5.133 5.235 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.593 5.650 6.532 1.00 0.00 H new ATOM 483 N ARG A 35 -0.207 3.596 7.391 1.00 0.00 N ATOM 484 CA ARG A 35 0.915 3.403 8.302 1.00 0.00 C ATOM 485 C ARG A 35 2.229 3.308 7.533 1.00 0.00 C ATOM 486 O ARG A 35 3.276 3.735 8.018 1.00 0.00 O ATOM 487 CB ARG A 35 0.708 2.139 9.139 1.00 0.00 C ATOM 488 CG ARG A 35 -0.222 2.340 10.324 1.00 0.00 C ATOM 489 CD ARG A 35 0.151 1.433 11.485 1.00 0.00 C ATOM 490 NE ARG A 35 -0.820 1.510 12.574 1.00 0.00 N ATOM 491 CZ ARG A 35 -0.572 1.109 13.819 1.00 0.00 C ATOM 492 NH1 ARG A 35 0.613 0.602 14.137 1.00 0.00 N ATOM 493 NH2 ARG A 35 -1.512 1.214 14.749 1.00 0.00 N ATOM 0 H ARG A 35 -0.528 2.744 6.931 1.00 0.00 H new ATOM 0 HA ARG A 35 0.965 4.266 8.966 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.305 1.353 8.501 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.675 1.791 9.502 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.182 3.380 10.647 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.249 2.139 10.020 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.220 0.404 11.133 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.137 1.709 11.858 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.742 1.894 12.368 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.339 0.518 13.426 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.797 0.296 15.093 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.425 1.602 14.510 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.322 0.907 15.703 1.00 0.00 H new ATOM 507 N SER A 36 2.165 2.745 6.331 1.00 0.00 N ATOM 508 CA SER A 36 3.349 2.594 5.493 1.00 0.00 C ATOM 509 C SER A 36 2.969 2.098 4.101 1.00 0.00 C ATOM 510 O SER A 36 1.826 1.709 3.861 1.00 0.00 O ATOM 511 CB SER A 36 4.337 1.623 6.141 1.00 0.00 C ATOM 512 OG SER A 36 5.268 2.313 6.958 1.00 0.00 O ATOM 0 H SER A 36 1.306 2.386 5.915 1.00 0.00 H new ATOM 0 HA SER A 36 3.822 3.571 5.395 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.794 0.892 6.740 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.868 1.069 5.367 1.00 0.00 H new ATOM 0 HG SER A 36 4.816 3.051 7.418 1.00 0.00 H new ATOM 518 N CYS A 37 3.935 2.113 3.189 1.00 0.00 N ATOM 519 CA CYS A 37 3.701 1.664 1.822 1.00 0.00 C ATOM 520 C CYS A 37 3.544 0.148 1.766 1.00 0.00 C ATOM 521 O CYS A 37 2.846 -0.383 0.902 1.00 0.00 O ATOM 522 CB CYS A 37 4.851 2.102 0.914 1.00 0.00 C ATOM 523 SG CYS A 37 4.581 1.747 -0.852 1.00 0.00 S ATOM 0 H CYS A 37 4.887 2.431 3.372 1.00 0.00 H new ATOM 0 HA CYS A 37 2.776 2.121 1.471 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.010 3.173 1.038 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.765 1.605 1.238 1.00 0.00 H new ATOM 528 N GLU A 38 4.199 -0.544 2.693 1.00 0.00 N ATOM 529 CA GLU A 38 4.132 -2.000 2.748 1.00 0.00 C ATOM 530 C GLU A 38 2.770 -2.464 3.255 1.00 0.00 C ATOM 531 O GLU A 38 2.461 -2.336 4.440 1.00 0.00 O ATOM 532 CB GLU A 38 5.239 -2.547 3.652 1.00 0.00 C ATOM 533 CG GLU A 38 6.552 -2.791 2.926 1.00 0.00 C ATOM 534 CD GLU A 38 7.411 -3.836 3.610 1.00 0.00 C ATOM 535 OE1 GLU A 38 7.910 -3.559 4.721 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.583 -4.931 3.036 1.00 0.00 O ATOM 0 H GLU A 38 4.781 -0.121 3.415 1.00 0.00 H new ATOM 0 HA GLU A 38 4.273 -2.384 1.738 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.410 -1.845 4.468 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.902 -3.482 4.100 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.344 -3.109 1.904 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.107 -1.855 2.862 1.00 0.00 H new ATOM 543 N CYS A 39 1.960 -3.002 2.350 1.00 0.00 N ATOM 544 CA CYS A 39 0.631 -3.485 2.707 1.00 0.00 C ATOM 545 C CYS A 39 0.722 -4.724 3.596 1.00 0.00 C ATOM 546 O CYS A 39 1.632 -5.538 3.447 1.00 0.00 O ATOM 547 CB CYS A 39 -0.174 -3.804 1.445 1.00 0.00 C ATOM 548 SG CYS A 39 -1.264 -2.450 0.899 1.00 0.00 S ATOM 0 H CYS A 39 2.200 -3.115 1.365 1.00 0.00 H new ATOM 0 HA CYS A 39 0.122 -2.698 3.264 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.517 -4.048 0.638 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.779 -4.692 1.627 1.00 0.00 H new ATOM 553 N PRO A 40 -0.226 -4.882 4.537 1.00 0.00 N ATOM 554 CA PRO A 40 -0.246 -6.029 5.451 1.00 0.00 C ATOM 555 C PRO A 40 -0.662 -7.319 4.752 1.00 0.00 C ATOM 556 O PRO A 40 -1.185 -7.293 3.638 1.00 0.00 O ATOM 557 CB PRO A 40 -1.287 -5.628 6.496 1.00 0.00 C ATOM 558 CG PRO A 40 -2.203 -4.699 5.778 1.00 0.00 C ATOM 559 CD PRO A 40 -1.349 -3.958 4.785 1.00 0.00 C ATOM 0 HA PRO A 40 0.739 -6.237 5.868 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.823 -6.498 6.876 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.821 -5.142 7.353 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.999 -5.248 5.275 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.681 -4.009 6.473 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.898 -3.739 3.869 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.003 -3.005 5.186 1.00 0.00 H new ATOM 567 N SER A 41 -0.428 -8.447 5.415 1.00 0.00 N ATOM 568 CA SER A 41 -0.780 -9.748 4.858 1.00 0.00 C ATOM 569 C SER A 41 -1.985 -10.341 5.583 1.00 0.00 C ATOM 570 O SER A 41 -1.873 -11.356 6.270 1.00 0.00 O ATOM 571 CB SER A 41 0.411 -10.704 4.951 1.00 0.00 C ATOM 572 OG SER A 41 1.203 -10.648 3.777 1.00 0.00 O ATOM 0 H SER A 41 0.004 -8.486 6.338 1.00 0.00 H new ATOM 0 HA SER A 41 -1.043 -9.609 3.809 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.021 -10.447 5.817 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.053 -11.722 5.104 1.00 0.00 H new ATOM 0 HG SER A 41 1.958 -11.267 3.862 1.00 0.00 H new ATOM 578 N TYR A 42 -3.138 -9.699 5.424 1.00 0.00 N ATOM 579 CA TYR A 42 -4.364 -10.161 6.063 1.00 0.00 C ATOM 580 C TYR A 42 -5.593 -9.571 5.375 1.00 0.00 C ATOM 581 O TYR A 42 -6.098 -8.524 5.780 1.00 0.00 O ATOM 582 CB TYR A 42 -4.365 -9.784 7.545 1.00 0.00 C ATOM 583 CG TYR A 42 -3.484 -10.670 8.397 1.00 0.00 C ATOM 584 CD1 TYR A 42 -2.211 -10.261 8.773 1.00 0.00 C ATOM 585 CD2 TYR A 42 -3.926 -11.916 8.824 1.00 0.00 C ATOM 586 CE1 TYR A 42 -1.403 -11.068 9.551 1.00 0.00 C ATOM 587 CE2 TYR A 42 -3.124 -12.729 9.603 1.00 0.00 C ATOM 588 CZ TYR A 42 -1.864 -12.300 9.963 1.00 0.00 C ATOM 589 OH TYR A 42 -1.062 -13.107 10.738 1.00 0.00 O ATOM 0 H TYR A 42 -3.248 -8.858 4.858 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.405 -11.246 5.971 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.034 -8.750 7.648 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.386 -9.831 7.922 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.847 -9.296 8.452 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -4.912 -12.255 8.543 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -0.416 -10.735 9.835 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -3.482 -13.695 9.928 1.00 0.00 H new ATOM 0 HH TYR A 42 -1.537 -13.940 10.943 1.00 0.00 H new ATOM 599 N PRO A 43 -6.091 -10.239 4.320 1.00 0.00 N ATOM 600 CA PRO A 43 -7.267 -9.775 3.576 1.00 0.00 C ATOM 601 C PRO A 43 -8.552 -9.904 4.386 1.00 0.00 C ATOM 602 O PRO A 43 -8.642 -10.723 5.300 1.00 0.00 O ATOM 603 CB PRO A 43 -7.306 -10.701 2.358 1.00 0.00 C ATOM 604 CG PRO A 43 -6.612 -11.941 2.804 1.00 0.00 C ATOM 605 CD PRO A 43 -5.549 -11.496 3.770 1.00 0.00 C ATOM 0 HA PRO A 43 -7.197 -8.718 3.321 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.331 -10.909 2.051 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.803 -10.251 1.502 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.310 -12.629 3.281 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.173 -12.469 1.957 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.381 -12.237 4.552 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.593 -11.337 3.271 1.00 0.00 H new ATOM 613 N GLY A 44 -9.545 -9.090 4.044 1.00 0.00 N ATOM 614 CA GLY A 44 -10.813 -9.129 4.750 1.00 0.00 C ATOM 615 C GLY A 44 -11.633 -10.356 4.401 1.00 0.00 C ATOM 616 O GLY A 44 -11.031 -11.388 4.036 1.00 0.00 O ATOM 617 OXT GLY A 44 -12.876 -10.285 4.494 1.00 0.00 O ATOM 0 H GLY A 44 -9.495 -8.404 3.291 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -10.628 -9.113 5.824 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -11.386 -8.233 4.512 1.00 0.00 H new