USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 308 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 28 SER OG : rot -80:sc= 0.948 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -5.37! C(o=-4.4!,f=-14!) USER MOD Set 2.1: A 21 THR OG1 : rot -69:sc= 2.26 USER MOD Set 2.2: A 31 TYR OH : rot 180:sc= 0.0672 USER MOD Single : A 1 ALA N :NH3+ -124:sc= 0.068 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc=-0.00627 USER MOD Single : A 6 THR OG1 : rot 45:sc= 0.0867 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 147:sc= -0.16 (180deg=-1.96) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 94:sc= 0.731 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -30:sc= -1.41! USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -16.043 -10.025 4.882 1.00 0.00 N ATOM 2 CA ALA A 1 -15.953 -8.614 5.338 1.00 0.00 C ATOM 3 C ALA A 1 -16.842 -7.708 4.494 1.00 0.00 C ATOM 4 O ALA A 1 -17.247 -8.073 3.390 1.00 0.00 O ATOM 5 CB ALA A 1 -14.510 -8.135 5.285 1.00 0.00 C ATOM 0 H1 ALA A 1 -16.326 -10.630 5.679 1.00 0.00 H new ATOM 0 H2 ALA A 1 -16.750 -10.100 4.123 1.00 0.00 H new ATOM 0 H3 ALA A 1 -15.117 -10.334 4.524 1.00 0.00 H new ATOM 0 HA ALA A 1 -16.304 -8.567 6.369 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -14.458 -7.100 5.622 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -13.895 -8.759 5.934 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -14.142 -8.203 4.261 1.00 0.00 H new ATOM 13 N MET A 2 -17.142 -6.525 5.020 1.00 0.00 N ATOM 14 CA MET A 2 -17.983 -5.566 4.314 1.00 0.00 C ATOM 15 C MET A 2 -17.143 -4.444 3.713 1.00 0.00 C ATOM 16 O MET A 2 -17.479 -3.899 2.661 1.00 0.00 O ATOM 17 CB MET A 2 -19.032 -4.982 5.262 1.00 0.00 C ATOM 18 CG MET A 2 -20.136 -5.962 5.627 1.00 0.00 C ATOM 19 SD MET A 2 -21.589 -5.146 6.316 1.00 0.00 S ATOM 20 CE MET A 2 -22.376 -6.514 7.162 1.00 0.00 C ATOM 0 H MET A 2 -16.815 -6.208 5.933 1.00 0.00 H new ATOM 0 HA MET A 2 -18.488 -6.091 3.503 1.00 0.00 H new ATOM 0 HB2 MET A 2 -18.539 -4.647 6.174 1.00 0.00 H new ATOM 0 HB3 MET A 2 -19.478 -4.102 4.799 1.00 0.00 H new ATOM 0 HG2 MET A 2 -20.426 -6.524 4.739 1.00 0.00 H new ATOM 0 HG3 MET A 2 -19.752 -6.683 6.349 1.00 0.00 H new ATOM 0 HE1 MET A 2 -23.292 -6.167 7.640 1.00 0.00 H new ATOM 0 HE2 MET A 2 -22.616 -7.297 6.443 1.00 0.00 H new ATOM 0 HE3 MET A 2 -21.700 -6.911 7.919 1.00 0.00 H new ATOM 30 N ASP A 3 -16.050 -4.103 4.388 1.00 0.00 N ATOM 31 CA ASP A 3 -15.162 -3.045 3.921 1.00 0.00 C ATOM 32 C ASP A 3 -13.714 -3.524 3.894 1.00 0.00 C ATOM 33 O ASP A 3 -13.068 -3.637 4.935 1.00 0.00 O ATOM 34 CB ASP A 3 -15.287 -1.812 4.817 1.00 0.00 C ATOM 35 CG ASP A 3 -15.027 -2.129 6.277 1.00 0.00 C ATOM 36 OD1 ASP A 3 -15.993 -2.470 6.991 1.00 0.00 O ATOM 37 OD2 ASP A 3 -13.857 -2.038 6.705 1.00 0.00 O ATOM 0 H ASP A 3 -15.758 -4.544 5.260 1.00 0.00 H new ATOM 0 HA ASP A 3 -15.457 -2.778 2.906 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -14.583 -1.050 4.482 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -16.286 -1.390 4.712 1.00 0.00 H new ATOM 42 N CYS A 4 -13.210 -3.803 2.696 1.00 0.00 N ATOM 43 CA CYS A 4 -11.838 -4.269 2.533 1.00 0.00 C ATOM 44 C CYS A 4 -10.928 -3.140 2.055 1.00 0.00 C ATOM 45 O CYS A 4 -9.717 -3.175 2.269 1.00 0.00 O ATOM 46 CB CYS A 4 -11.785 -5.433 1.542 1.00 0.00 C ATOM 47 SG CYS A 4 -12.328 -7.030 2.235 1.00 0.00 S ATOM 0 H CYS A 4 -13.732 -3.714 1.824 1.00 0.00 H new ATOM 0 HA CYS A 4 -11.483 -4.610 3.505 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.409 -5.192 0.682 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.764 -5.537 1.175 1.00 0.00 H new ATOM 52 N THR A 5 -11.515 -2.140 1.403 1.00 0.00 N ATOM 53 CA THR A 5 -10.747 -1.008 0.895 1.00 0.00 C ATOM 54 C THR A 5 -9.765 -1.463 -0.180 1.00 0.00 C ATOM 55 O THR A 5 -8.551 -1.374 -0.006 1.00 0.00 O ATOM 56 CB THR A 5 -9.994 -0.319 2.036 1.00 0.00 C ATOM 57 OG1 THR A 5 -10.776 -0.307 3.217 1.00 0.00 O ATOM 58 CG2 THR A 5 -9.614 1.112 1.724 1.00 0.00 C ATOM 0 H THR A 5 -12.516 -2.091 1.215 1.00 0.00 H new ATOM 0 HA THR A 5 -11.443 -0.296 0.451 1.00 0.00 H new ATOM 0 HB THR A 5 -9.081 -0.899 2.172 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.277 0.136 3.935 1.00 0.00 H new ATOM 0 HG21 THR A 5 -9.084 1.541 2.574 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.969 1.134 0.845 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.515 1.693 1.528 1.00 0.00 H new ATOM 66 N THR A 6 -10.301 -1.954 -1.293 1.00 0.00 N ATOM 67 CA THR A 6 -9.473 -2.427 -2.396 1.00 0.00 C ATOM 68 C THR A 6 -8.556 -1.320 -2.908 1.00 0.00 C ATOM 69 O THR A 6 -8.997 -0.196 -3.149 1.00 0.00 O ATOM 70 CB THR A 6 -10.352 -2.946 -3.535 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.601 -2.279 -3.548 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.626 -4.432 -3.449 1.00 0.00 C ATOM 0 H THR A 6 -11.305 -2.035 -1.455 1.00 0.00 H new ATOM 0 HA THR A 6 -8.852 -3.242 -2.025 1.00 0.00 H new ATOM 0 HB THR A 6 -9.790 -2.749 -4.448 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.459 -1.316 -3.433 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.255 -4.735 -4.286 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.684 -4.978 -3.486 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.137 -4.654 -2.512 1.00 0.00 H new ATOM 80 N GLY A 7 -7.279 -1.648 -3.071 1.00 0.00 N ATOM 81 CA GLY A 7 -6.317 -0.674 -3.552 1.00 0.00 C ATOM 82 C GLY A 7 -4.927 -1.263 -3.706 1.00 0.00 C ATOM 83 O GLY A 7 -4.708 -2.430 -3.382 1.00 0.00 O ATOM 0 H GLY A 7 -6.893 -2.572 -2.878 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.651 -0.281 -4.512 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.278 0.167 -2.860 1.00 0.00 H new ATOM 87 N PRO A 8 -3.957 -0.474 -4.200 1.00 0.00 N ATOM 88 CA PRO A 8 -2.580 -0.943 -4.389 1.00 0.00 C ATOM 89 C PRO A 8 -1.905 -1.300 -3.068 1.00 0.00 C ATOM 90 O PRO A 8 -1.027 -2.162 -3.023 1.00 0.00 O ATOM 91 CB PRO A 8 -1.878 0.247 -5.053 1.00 0.00 C ATOM 92 CG PRO A 8 -2.713 1.432 -4.708 1.00 0.00 C ATOM 93 CD PRO A 8 -4.126 0.930 -4.612 1.00 0.00 C ATOM 0 HA PRO A 8 -2.539 -1.856 -4.983 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.859 0.361 -4.682 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.811 0.113 -6.133 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.391 1.875 -3.765 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.625 2.206 -5.470 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.706 1.496 -3.883 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.647 1.010 -5.566 1.00 0.00 H new ATOM 101 N CYS A 9 -2.324 -0.639 -1.992 1.00 0.00 N ATOM 102 CA CYS A 9 -1.763 -0.896 -0.670 1.00 0.00 C ATOM 103 C CYS A 9 -2.400 -2.138 -0.051 1.00 0.00 C ATOM 104 O CYS A 9 -1.754 -2.877 0.692 1.00 0.00 O ATOM 105 CB CYS A 9 -1.971 0.315 0.245 1.00 0.00 C ATOM 106 SG CYS A 9 -0.435 0.979 0.967 1.00 0.00 S ATOM 0 H CYS A 9 -3.049 0.078 -2.010 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.693 -1.071 -0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.463 1.105 -0.323 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.647 0.034 1.053 1.00 0.00 H new ATOM 111 N CYS A 10 -3.671 -2.359 -0.370 1.00 0.00 N ATOM 112 CA CYS A 10 -4.405 -3.511 0.143 1.00 0.00 C ATOM 113 C CYS A 10 -3.860 -4.806 -0.452 1.00 0.00 C ATOM 114 O CYS A 10 -3.520 -4.861 -1.634 1.00 0.00 O ATOM 115 CB CYS A 10 -5.894 -3.372 -0.184 1.00 0.00 C ATOM 116 SG CYS A 10 -6.998 -3.507 1.259 1.00 0.00 S ATOM 0 H CYS A 10 -4.216 -1.753 -0.984 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.278 -3.547 1.225 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.060 -2.407 -0.664 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.168 -4.139 -0.908 1.00 0.00 H new ATOM 121 N ARG A 11 -3.782 -5.847 0.371 1.00 0.00 N ATOM 122 CA ARG A 11 -3.281 -7.140 -0.081 1.00 0.00 C ATOM 123 C ARG A 11 -4.436 -8.076 -0.424 1.00 0.00 C ATOM 124 O ARG A 11 -4.676 -8.381 -1.592 1.00 0.00 O ATOM 125 CB ARG A 11 -2.392 -7.772 0.991 1.00 0.00 C ATOM 126 CG ARG A 11 -1.163 -8.468 0.429 1.00 0.00 C ATOM 127 CD ARG A 11 -0.808 -9.708 1.233 1.00 0.00 C ATOM 128 NE ARG A 11 0.631 -9.959 1.247 1.00 0.00 N ATOM 129 CZ ARG A 11 1.489 -9.312 2.032 1.00 0.00 C ATOM 130 NH1 ARG A 11 1.059 -8.376 2.869 1.00 0.00 N ATOM 131 NH2 ARG A 11 2.782 -9.602 1.982 1.00 0.00 N ATOM 0 H ARG A 11 -4.059 -5.821 1.352 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.687 -6.980 -0.981 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.074 -6.998 1.690 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.979 -8.493 1.560 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.344 -8.746 -0.609 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.320 -7.778 0.432 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.165 -9.591 2.256 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.322 -10.572 0.812 1.00 0.00 H new ATOM 0 HE ARG A 11 1.000 -10.672 0.618 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.066 -8.149 2.913 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.722 -7.884 3.468 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.119 -10.321 1.342 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.440 -9.106 2.584 1.00 0.00 H new ATOM 145 N GLN A 12 -5.148 -8.529 0.603 1.00 0.00 N ATOM 146 CA GLN A 12 -6.280 -9.430 0.413 1.00 0.00 C ATOM 147 C GLN A 12 -7.580 -8.791 0.900 1.00 0.00 C ATOM 148 O GLN A 12 -8.667 -9.170 0.466 1.00 0.00 O ATOM 149 CB GLN A 12 -6.036 -10.748 1.152 1.00 0.00 C ATOM 150 CG GLN A 12 -6.386 -11.978 0.331 1.00 0.00 C ATOM 151 CD GLN A 12 -6.856 -13.137 1.189 1.00 0.00 C ATOM 152 OE1 GLN A 12 -8.048 -13.438 1.247 1.00 0.00 O ATOM 153 NE2 GLN A 12 -5.917 -13.794 1.861 1.00 0.00 N ATOM 0 H GLN A 12 -4.961 -8.287 1.576 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.377 -9.630 -0.654 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.987 -10.803 1.444 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.624 -10.755 2.070 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.166 -11.722 -0.386 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.513 -12.287 -0.244 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.941 -13.510 1.783 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.172 -14.583 2.455 1.00 0.00 H new ATOM 162 N CYS A 13 -7.459 -7.820 1.802 1.00 0.00 N ATOM 163 CA CYS A 13 -8.624 -7.127 2.348 1.00 0.00 C ATOM 164 C CYS A 13 -8.206 -6.081 3.379 1.00 0.00 C ATOM 165 O CYS A 13 -8.894 -5.079 3.571 1.00 0.00 O ATOM 166 CB CYS A 13 -9.594 -8.126 2.985 1.00 0.00 C ATOM 167 SG CYS A 13 -11.046 -7.356 3.776 1.00 0.00 S ATOM 0 H CYS A 13 -6.565 -7.495 2.171 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.126 -6.620 1.524 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.937 -8.821 2.219 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.057 -8.713 3.730 1.00 0.00 H new ATOM 172 N LYS A 14 -7.078 -6.316 4.045 1.00 0.00 N ATOM 173 CA LYS A 14 -6.581 -5.389 5.052 1.00 0.00 C ATOM 174 C LYS A 14 -5.281 -4.743 4.593 1.00 0.00 C ATOM 175 O LYS A 14 -4.440 -5.393 3.971 1.00 0.00 O ATOM 176 CB LYS A 14 -6.364 -6.114 6.381 1.00 0.00 C ATOM 177 CG LYS A 14 -6.671 -5.258 7.599 1.00 0.00 C ATOM 178 CD LYS A 14 -6.165 -5.906 8.878 1.00 0.00 C ATOM 179 CE LYS A 14 -5.925 -4.874 9.968 1.00 0.00 C ATOM 180 NZ LYS A 14 -4.492 -4.476 10.051 1.00 0.00 N ATOM 0 H LYS A 14 -6.493 -7.140 3.904 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.327 -4.607 5.193 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.992 -7.005 6.406 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.329 -6.452 6.436 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.211 -4.277 7.481 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.747 -5.099 7.671 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.890 -6.642 9.226 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.239 -6.443 8.673 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.536 -3.992 9.774 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.245 -5.279 10.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.425 -3.478 10.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.007 -5.070 10.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.042 -4.602 9.122 1.00 0.00 H new ATOM 194 N LEU A 15 -5.122 -3.459 4.900 1.00 0.00 N ATOM 195 CA LEU A 15 -3.921 -2.721 4.516 1.00 0.00 C ATOM 196 C LEU A 15 -2.659 -3.524 4.816 1.00 0.00 C ATOM 197 O LEU A 15 -2.483 -4.042 5.918 1.00 0.00 O ATOM 198 CB LEU A 15 -3.857 -1.352 5.216 1.00 0.00 C ATOM 199 CG LEU A 15 -4.406 -1.277 6.651 1.00 0.00 C ATOM 200 CD1 LEU A 15 -5.916 -1.087 6.646 1.00 0.00 C ATOM 201 CD2 LEU A 15 -4.020 -2.509 7.461 1.00 0.00 C ATOM 0 H LEU A 15 -5.809 -2.907 5.414 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.976 -2.554 3.440 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.816 -1.029 5.234 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.404 -0.633 4.606 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.953 -0.409 7.131 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.280 -1.037 7.672 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.164 -0.161 6.127 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.387 -1.927 6.135 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.424 -2.423 8.470 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.425 -3.401 6.983 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.934 -2.586 7.511 1.00 0.00 H new ATOM 213 N LYS A 16 -1.784 -3.631 3.822 1.00 0.00 N ATOM 214 CA LYS A 16 -0.541 -4.376 3.979 1.00 0.00 C ATOM 215 C LYS A 16 0.254 -3.858 5.176 1.00 0.00 C ATOM 216 O LYS A 16 0.012 -2.752 5.659 1.00 0.00 O ATOM 217 CB LYS A 16 0.304 -4.273 2.707 1.00 0.00 C ATOM 218 CG LYS A 16 -0.003 -5.355 1.684 1.00 0.00 C ATOM 219 CD LYS A 16 0.842 -5.193 0.431 1.00 0.00 C ATOM 220 CE LYS A 16 0.042 -5.501 -0.824 1.00 0.00 C ATOM 221 NZ LYS A 16 0.862 -6.210 -1.845 1.00 0.00 N ATOM 0 H LYS A 16 -1.912 -3.212 2.901 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.792 -5.422 4.156 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.141 -3.297 2.251 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.359 -4.328 2.976 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.181 -6.335 2.124 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.060 -5.317 1.419 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.225 -4.174 0.379 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.706 -5.856 0.485 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.821 -6.113 -0.563 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.341 -4.573 -1.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.280 -6.402 -2.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.672 -5.616 -2.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.207 -7.108 -1.450 1.00 0.00 H new ATOM 235 N PRO A 17 1.217 -4.652 5.673 1.00 0.00 N ATOM 236 CA PRO A 17 2.045 -4.263 6.820 1.00 0.00 C ATOM 237 C PRO A 17 2.878 -3.018 6.536 1.00 0.00 C ATOM 238 O PRO A 17 3.585 -2.948 5.530 1.00 0.00 O ATOM 239 CB PRO A 17 2.955 -5.477 7.042 1.00 0.00 C ATOM 240 CG PRO A 17 2.937 -6.218 5.748 1.00 0.00 C ATOM 241 CD PRO A 17 1.575 -5.984 5.160 1.00 0.00 C ATOM 0 HA PRO A 17 1.438 -4.009 7.689 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.967 -5.168 7.305 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.589 -6.100 7.858 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.719 -5.856 5.080 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.118 -7.281 5.904 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.597 -6.004 4.070 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.862 -6.744 5.479 1.00 0.00 H new ATOM 249 N ALA A 18 2.788 -2.034 7.428 1.00 0.00 N ATOM 250 CA ALA A 18 3.533 -0.787 7.276 1.00 0.00 C ATOM 251 C ALA A 18 4.993 -1.053 6.921 1.00 0.00 C ATOM 252 O ALA A 18 5.563 -2.070 7.316 1.00 0.00 O ATOM 253 CB ALA A 18 3.441 0.039 8.551 1.00 0.00 C ATOM 0 H ALA A 18 2.206 -2.077 8.264 1.00 0.00 H new ATOM 0 HA ALA A 18 3.086 -0.225 6.456 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.000 0.966 8.425 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.397 0.271 8.760 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.860 -0.528 9.383 1.00 0.00 H new ATOM 259 N GLY A 19 5.591 -0.136 6.169 1.00 0.00 N ATOM 260 CA GLY A 19 6.976 -0.295 5.769 1.00 0.00 C ATOM 261 C GLY A 19 7.160 -1.412 4.761 1.00 0.00 C ATOM 262 O GLY A 19 8.245 -1.982 4.646 1.00 0.00 O ATOM 0 H GLY A 19 5.141 0.714 5.829 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.338 0.640 5.342 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.585 -0.500 6.650 1.00 0.00 H new ATOM 266 N THR A 20 6.095 -1.726 4.030 1.00 0.00 N ATOM 267 CA THR A 20 6.139 -2.783 3.026 1.00 0.00 C ATOM 268 C THR A 20 5.771 -2.237 1.650 1.00 0.00 C ATOM 269 O THR A 20 4.695 -1.669 1.465 1.00 0.00 O ATOM 270 CB THR A 20 5.187 -3.917 3.409 1.00 0.00 C ATOM 271 OG1 THR A 20 5.515 -4.438 4.685 1.00 0.00 O ATOM 272 CG2 THR A 20 5.197 -5.069 2.427 1.00 0.00 C ATOM 0 H THR A 20 5.190 -1.263 4.114 1.00 0.00 H new ATOM 0 HA THR A 20 7.157 -3.171 2.984 1.00 0.00 H new ATOM 0 HB THR A 20 4.193 -3.470 3.407 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.972 -3.994 5.369 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.499 -5.837 2.760 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.898 -4.710 1.442 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.201 -5.490 2.370 1.00 0.00 H new ATOM 280 N THR A 21 6.671 -2.413 0.688 1.00 0.00 N ATOM 281 CA THR A 21 6.439 -1.936 -0.672 1.00 0.00 C ATOM 282 C THR A 21 5.163 -2.541 -1.248 1.00 0.00 C ATOM 283 O THR A 21 5.069 -3.754 -1.437 1.00 0.00 O ATOM 284 CB THR A 21 7.633 -2.272 -1.569 1.00 0.00 C ATOM 285 OG1 THR A 21 8.668 -2.890 -0.823 1.00 0.00 O ATOM 286 CG2 THR A 21 8.223 -1.058 -2.251 1.00 0.00 C ATOM 0 H THR A 21 7.567 -2.882 0.824 1.00 0.00 H new ATOM 0 HA THR A 21 6.322 -0.853 -0.635 1.00 0.00 H new ATOM 0 HB THR A 21 7.241 -2.947 -2.330 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.065 -2.236 -0.210 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.065 -1.363 -2.872 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.464 -0.587 -2.875 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.566 -0.348 -1.498 1.00 0.00 H new ATOM 294 N CYS A 22 4.183 -1.687 -1.521 1.00 0.00 N ATOM 295 CA CYS A 22 2.910 -2.135 -2.072 1.00 0.00 C ATOM 296 C CYS A 22 2.840 -1.871 -3.572 1.00 0.00 C ATOM 297 O CYS A 22 2.376 -2.714 -4.340 1.00 0.00 O ATOM 298 CB CYS A 22 1.753 -1.426 -1.368 1.00 0.00 C ATOM 299 SG CYS A 22 1.886 0.392 -1.370 1.00 0.00 S ATOM 0 H CYS A 22 4.246 -0.680 -1.370 1.00 0.00 H new ATOM 0 HA CYS A 22 2.830 -3.209 -1.907 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.818 -1.712 -1.850 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.700 -1.775 -0.337 1.00 0.00 H new ATOM 304 N TRP A 23 3.299 -0.693 -3.981 1.00 0.00 N ATOM 305 CA TRP A 23 3.283 -0.315 -5.388 1.00 0.00 C ATOM 306 C TRP A 23 4.568 -0.743 -6.086 1.00 0.00 C ATOM 307 O TRP A 23 4.565 -1.652 -6.916 1.00 0.00 O ATOM 308 CB TRP A 23 3.090 1.197 -5.526 1.00 0.00 C ATOM 309 CG TRP A 23 2.220 1.585 -6.682 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.713 0.759 -7.643 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.755 2.901 -6.999 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.964 1.481 -8.539 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.973 2.798 -8.165 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.924 4.156 -6.410 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.362 3.903 -8.751 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.317 5.252 -6.994 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.545 5.119 -8.154 1.00 0.00 C ATOM 0 H TRP A 23 3.686 0.016 -3.358 1.00 0.00 H new ATOM 0 HA TRP A 23 2.449 -0.828 -5.866 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.653 1.585 -4.606 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.065 1.671 -5.640 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.877 -0.307 -7.692 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.480 1.098 -9.351 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.518 4.268 -5.515 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.235 3.803 -9.645 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.441 6.228 -6.548 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.084 5.995 -8.586 1.00 0.00 H new ATOM 328 N LYS A 24 5.663 -0.082 -5.740 1.00 0.00 N ATOM 329 CA LYS A 24 6.963 -0.386 -6.327 1.00 0.00 C ATOM 330 C LYS A 24 6.925 -0.247 -7.846 1.00 0.00 C ATOM 331 O LYS A 24 7.654 -0.936 -8.560 1.00 0.00 O ATOM 332 CB LYS A 24 7.397 -1.801 -5.944 1.00 0.00 C ATOM 333 CG LYS A 24 8.863 -2.085 -6.226 1.00 0.00 C ATOM 334 CD LYS A 24 9.077 -3.525 -6.665 1.00 0.00 C ATOM 335 CE LYS A 24 10.552 -3.890 -6.679 1.00 0.00 C ATOM 336 NZ LYS A 24 10.840 -5.004 -7.623 1.00 0.00 N ATOM 0 H LYS A 24 5.678 0.672 -5.053 1.00 0.00 H new ATOM 0 HA LYS A 24 7.686 0.330 -5.935 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.203 -1.957 -4.883 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.785 -2.520 -6.489 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.223 -1.410 -7.002 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.452 -1.885 -5.331 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.542 -4.195 -5.992 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.656 -3.669 -7.660 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.139 -3.016 -6.959 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.865 -4.175 -5.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.857 -5.222 -7.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.299 -5.846 -7.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.566 -4.723 -8.586 1.00 0.00 H new ATOM 350 N THR A 25 6.073 0.648 -8.335 1.00 0.00 N ATOM 351 CA THR A 25 5.945 0.877 -9.770 1.00 0.00 C ATOM 352 C THR A 25 7.276 1.321 -10.368 1.00 0.00 C ATOM 353 O THR A 25 7.968 2.168 -9.803 1.00 0.00 O ATOM 354 CB THR A 25 4.868 1.928 -10.048 1.00 0.00 C ATOM 355 OG1 THR A 25 3.726 1.698 -9.243 1.00 0.00 O ATOM 356 CG2 THR A 25 4.412 1.957 -11.490 1.00 0.00 C ATOM 0 H THR A 25 5.461 1.226 -7.759 1.00 0.00 H new ATOM 0 HA THR A 25 5.651 -0.062 -10.239 1.00 0.00 H new ATOM 0 HB THR A 25 5.334 2.885 -9.814 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.641 0.739 -9.062 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.648 2.725 -11.615 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.261 2.181 -12.136 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.997 0.986 -11.760 1.00 0.00 H new ATOM 364 N SER A 26 7.630 0.742 -11.511 1.00 0.00 N ATOM 365 CA SER A 26 8.881 1.075 -12.186 1.00 0.00 C ATOM 366 C SER A 26 9.029 2.585 -12.359 1.00 0.00 C ATOM 367 O SER A 26 10.143 3.103 -12.441 1.00 0.00 O ATOM 368 CB SER A 26 8.946 0.387 -13.551 1.00 0.00 C ATOM 369 OG SER A 26 10.000 0.914 -14.339 1.00 0.00 O ATOM 0 H SER A 26 7.068 0.039 -11.990 1.00 0.00 H new ATOM 0 HA SER A 26 9.702 0.719 -11.564 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.091 -0.685 -13.415 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.998 0.517 -14.073 1.00 0.00 H new ATOM 0 HG SER A 26 10.021 0.457 -15.205 1.00 0.00 H new ATOM 375 N VAL A 27 7.901 3.285 -12.415 1.00 0.00 N ATOM 376 CA VAL A 27 7.907 4.733 -12.578 1.00 0.00 C ATOM 377 C VAL A 27 7.749 5.445 -11.237 1.00 0.00 C ATOM 378 O VAL A 27 8.119 6.611 -11.098 1.00 0.00 O ATOM 379 CB VAL A 27 6.784 5.194 -13.529 1.00 0.00 C ATOM 380 CG1 VAL A 27 5.419 4.834 -12.963 1.00 0.00 C ATOM 381 CG2 VAL A 27 6.884 6.690 -13.790 1.00 0.00 C ATOM 0 H VAL A 27 6.971 2.872 -12.350 1.00 0.00 H new ATOM 0 HA VAL A 27 8.873 4.997 -13.010 1.00 0.00 H new ATOM 0 HB VAL A 27 6.904 4.674 -14.479 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.641 5.168 -13.649 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.351 3.754 -12.836 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.285 5.322 -11.998 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.083 6.996 -14.463 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.793 7.231 -12.848 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.848 6.916 -14.246 1.00 0.00 H new ATOM 391 N SER A 28 7.194 4.743 -10.253 1.00 0.00 N ATOM 392 CA SER A 28 6.987 5.321 -8.930 1.00 0.00 C ATOM 393 C SER A 28 6.833 4.235 -7.869 1.00 0.00 C ATOM 394 O SER A 28 5.809 3.555 -7.807 1.00 0.00 O ATOM 395 CB SER A 28 5.748 6.218 -8.940 1.00 0.00 C ATOM 396 OG SER A 28 5.811 7.186 -7.907 1.00 0.00 O ATOM 0 H SER A 28 6.881 3.777 -10.347 1.00 0.00 H new ATOM 0 HA SER A 28 7.865 5.917 -8.681 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.664 6.717 -9.906 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.853 5.608 -8.817 1.00 0.00 H new ATOM 0 HG SER A 28 5.543 6.776 -7.058 1.00 0.00 H new ATOM 402 N SER A 29 7.853 4.082 -7.030 1.00 0.00 N ATOM 403 CA SER A 29 7.824 3.082 -5.969 1.00 0.00 C ATOM 404 C SER A 29 7.432 3.716 -4.638 1.00 0.00 C ATOM 405 O SER A 29 8.046 4.687 -4.195 1.00 0.00 O ATOM 406 CB SER A 29 9.188 2.401 -5.842 1.00 0.00 C ATOM 407 OG SER A 29 9.599 1.847 -7.080 1.00 0.00 O ATOM 0 H SER A 29 8.708 4.637 -7.064 1.00 0.00 H new ATOM 0 HA SER A 29 7.077 2.333 -6.229 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.928 3.124 -5.500 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.137 1.616 -5.088 1.00 0.00 H new ATOM 0 HG SER A 29 10.474 1.419 -6.972 1.00 0.00 H new ATOM 413 N HIS A 30 6.400 3.163 -4.008 1.00 0.00 N ATOM 414 CA HIS A 30 5.917 3.675 -2.732 1.00 0.00 C ATOM 415 C HIS A 30 5.939 2.587 -1.662 1.00 0.00 C ATOM 416 O HIS A 30 6.486 1.505 -1.874 1.00 0.00 O ATOM 417 CB HIS A 30 4.497 4.220 -2.890 1.00 0.00 C ATOM 418 CG HIS A 30 4.348 5.178 -4.031 1.00 0.00 C ATOM 419 ND1 HIS A 30 3.690 6.384 -3.920 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.773 5.100 -5.314 1.00 0.00 C ATOM 421 CE1 HIS A 30 3.717 7.006 -5.086 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.368 6.248 -5.948 1.00 0.00 N ATOM 0 H HIS A 30 5.882 2.359 -4.362 1.00 0.00 H new ATOM 0 HA HIS A 30 6.580 4.480 -2.416 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.810 3.386 -3.034 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.203 4.719 -1.966 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.251 6.741 -3.071 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.328 4.286 -5.756 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.280 7.971 -5.297 1.00 0.00 H new ATOM 431 N TYR A 31 5.340 2.885 -0.514 1.00 0.00 N ATOM 432 CA TYR A 31 5.287 1.936 0.592 1.00 0.00 C ATOM 433 C TYR A 31 4.006 2.117 1.399 1.00 0.00 C ATOM 434 O TYR A 31 3.427 3.203 1.425 1.00 0.00 O ATOM 435 CB TYR A 31 6.505 2.113 1.500 1.00 0.00 C ATOM 436 CG TYR A 31 7.675 1.230 1.128 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.594 1.631 0.167 1.00 0.00 C ATOM 438 CD2 TYR A 31 7.860 -0.003 1.739 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.665 0.827 -0.174 1.00 0.00 C ATOM 440 CE2 TYR A 31 8.928 -0.813 1.403 1.00 0.00 C ATOM 441 CZ TYR A 31 9.827 -0.394 0.446 1.00 0.00 C ATOM 442 OH TYR A 31 10.892 -1.197 0.109 1.00 0.00 O ATOM 0 H TYR A 31 4.884 3.778 -0.325 1.00 0.00 H new ATOM 0 HA TYR A 31 5.295 0.928 0.177 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.823 3.155 1.467 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.214 1.901 2.529 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.470 2.586 -0.321 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.158 -0.335 2.489 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.372 1.153 -0.923 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.058 -1.769 1.888 1.00 0.00 H new ATOM 0 HH TYR A 31 10.861 -2.021 0.638 1.00 0.00 H new ATOM 452 N CYS A 32 3.569 1.049 2.060 1.00 0.00 N ATOM 453 CA CYS A 32 2.359 1.098 2.869 1.00 0.00 C ATOM 454 C CYS A 32 2.691 1.462 4.312 1.00 0.00 C ATOM 455 O CYS A 32 3.755 1.110 4.821 1.00 0.00 O ATOM 456 CB CYS A 32 1.631 -0.248 2.822 1.00 0.00 C ATOM 457 SG CYS A 32 -0.179 -0.112 2.660 1.00 0.00 S ATOM 0 H CYS A 32 4.035 0.142 2.050 1.00 0.00 H new ATOM 0 HA CYS A 32 1.705 1.867 2.458 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.017 -0.828 1.984 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.863 -0.806 3.729 1.00 0.00 H new ATOM 462 N THR A 33 1.776 2.167 4.965 1.00 0.00 N ATOM 463 CA THR A 33 1.973 2.578 6.349 1.00 0.00 C ATOM 464 C THR A 33 1.081 1.771 7.287 1.00 0.00 C ATOM 465 O THR A 33 0.772 2.209 8.395 1.00 0.00 O ATOM 466 CB THR A 33 1.679 4.071 6.508 1.00 0.00 C ATOM 467 OG1 THR A 33 0.283 4.308 6.529 1.00 0.00 O ATOM 468 CG2 THR A 33 2.272 4.920 5.403 1.00 0.00 C ATOM 0 H THR A 33 0.890 2.466 4.558 1.00 0.00 H new ATOM 0 HA THR A 33 3.014 2.390 6.613 1.00 0.00 H new ATOM 0 HB THR A 33 2.143 4.357 7.452 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.116 5.268 6.633 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.026 5.967 5.577 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.355 4.799 5.392 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.862 4.606 4.443 1.00 0.00 H new ATOM 476 N GLY A 34 0.670 0.588 6.836 1.00 0.00 N ATOM 477 CA GLY A 34 -0.184 -0.262 7.649 1.00 0.00 C ATOM 478 C GLY A 34 -1.383 0.478 8.214 1.00 0.00 C ATOM 479 O GLY A 34 -1.915 0.105 9.260 1.00 0.00 O ATOM 0 H GLY A 34 0.913 0.203 5.923 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.531 -1.102 7.047 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.400 -0.678 8.470 1.00 0.00 H new ATOM 483 N ARG A 35 -1.808 1.531 7.521 1.00 0.00 N ATOM 484 CA ARG A 35 -2.949 2.326 7.961 1.00 0.00 C ATOM 485 C ARG A 35 -4.102 2.219 6.971 1.00 0.00 C ATOM 486 O ARG A 35 -5.184 1.738 7.308 1.00 0.00 O ATOM 487 CB ARG A 35 -2.542 3.791 8.131 1.00 0.00 C ATOM 488 CG ARG A 35 -3.350 4.528 9.187 1.00 0.00 C ATOM 489 CD ARG A 35 -2.676 4.464 10.549 1.00 0.00 C ATOM 490 NE ARG A 35 -3.647 4.453 11.640 1.00 0.00 N ATOM 491 CZ ARG A 35 -3.327 4.246 12.915 1.00 0.00 C ATOM 492 NH1 ARG A 35 -2.064 4.033 13.263 1.00 0.00 N ATOM 493 NH2 ARG A 35 -4.272 4.253 13.846 1.00 0.00 N ATOM 0 H ARG A 35 -1.379 1.853 6.653 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.282 1.935 8.922 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.486 3.838 8.396 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.654 4.304 7.176 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.475 5.569 8.890 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.347 4.093 9.253 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.057 3.569 10.605 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.010 5.319 10.665 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.628 4.613 11.411 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.333 4.027 12.552 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.824 3.875 14.242 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.244 4.417 13.585 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.026 4.094 14.823 1.00 0.00 H new ATOM 507 N SER A 36 -3.859 2.670 5.749 1.00 0.00 N ATOM 508 CA SER A 36 -4.871 2.628 4.699 1.00 0.00 C ATOM 509 C SER A 36 -4.495 1.610 3.628 1.00 0.00 C ATOM 510 O SER A 36 -3.381 1.086 3.621 1.00 0.00 O ATOM 511 CB SER A 36 -5.040 4.011 4.069 1.00 0.00 C ATOM 512 OG SER A 36 -4.692 5.035 4.984 1.00 0.00 O ATOM 0 H SER A 36 -2.967 3.071 5.458 1.00 0.00 H new ATOM 0 HA SER A 36 -5.817 2.325 5.149 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.416 4.087 3.179 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.073 4.143 3.746 1.00 0.00 H new ATOM 0 HG SER A 36 -4.807 5.909 4.556 1.00 0.00 H new ATOM 518 N CYS A 37 -5.428 1.333 2.723 1.00 0.00 N ATOM 519 CA CYS A 37 -5.185 0.378 1.649 1.00 0.00 C ATOM 520 C CYS A 37 -4.853 1.094 0.343 1.00 0.00 C ATOM 521 O CYS A 37 -4.899 0.497 -0.732 1.00 0.00 O ATOM 522 CB CYS A 37 -6.401 -0.529 1.457 1.00 0.00 C ATOM 523 SG CYS A 37 -6.382 -2.023 2.501 1.00 0.00 S ATOM 0 H CYS A 37 -6.357 1.755 2.712 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.328 -0.234 1.931 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.305 0.041 1.673 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.456 -0.830 0.411 1.00 0.00 H new ATOM 528 N GLU A 38 -4.516 2.377 0.444 1.00 0.00 N ATOM 529 CA GLU A 38 -4.172 3.173 -0.729 1.00 0.00 C ATOM 530 C GLU A 38 -2.756 3.729 -0.611 1.00 0.00 C ATOM 531 O GLU A 38 -2.512 4.678 0.135 1.00 0.00 O ATOM 532 CB GLU A 38 -5.170 4.319 -0.904 1.00 0.00 C ATOM 533 CG GLU A 38 -5.168 4.920 -2.300 1.00 0.00 C ATOM 534 CD GLU A 38 -4.043 5.915 -2.505 1.00 0.00 C ATOM 535 OE1 GLU A 38 -3.398 5.870 -3.573 1.00 0.00 O ATOM 536 OE2 GLU A 38 -3.808 6.741 -1.598 1.00 0.00 O ATOM 0 H GLU A 38 -4.474 2.887 1.326 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.217 2.525 -1.604 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.172 3.955 -0.676 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.942 5.102 -0.180 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.079 4.120 -3.036 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.123 5.414 -2.480 1.00 0.00 H new ATOM 543 N CYS A 39 -1.826 3.130 -1.350 1.00 0.00 N ATOM 544 CA CYS A 39 -0.431 3.562 -1.330 1.00 0.00 C ATOM 545 C CYS A 39 -0.317 5.070 -1.556 1.00 0.00 C ATOM 546 O CYS A 39 -1.051 5.640 -2.363 1.00 0.00 O ATOM 547 CB CYS A 39 0.370 2.815 -2.399 1.00 0.00 C ATOM 548 SG CYS A 39 0.200 1.001 -2.324 1.00 0.00 S ATOM 0 H CYS A 39 -2.013 2.343 -1.971 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.022 3.331 -0.346 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.051 3.159 -3.383 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.424 3.075 -2.296 1.00 0.00 H new ATOM 553 N PRO A 40 0.608 5.738 -0.842 1.00 0.00 N ATOM 554 CA PRO A 40 0.810 7.186 -0.973 1.00 0.00 C ATOM 555 C PRO A 40 1.033 7.611 -2.419 1.00 0.00 C ATOM 556 O PRO A 40 1.072 6.776 -3.324 1.00 0.00 O ATOM 557 CB PRO A 40 2.066 7.449 -0.139 1.00 0.00 C ATOM 558 CG PRO A 40 2.110 6.333 0.846 1.00 0.00 C ATOM 559 CD PRO A 40 1.527 5.139 0.144 1.00 0.00 C ATOM 0 HA PRO A 40 -0.062 7.749 -0.642 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.960 7.461 -0.763 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.013 8.416 0.361 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.133 6.136 1.167 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.537 6.579 1.740 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.299 4.540 -0.338 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.001 4.483 0.837 1.00 0.00 H new ATOM 567 N SER A 41 1.180 8.915 -2.631 1.00 0.00 N ATOM 568 CA SER A 41 1.401 9.452 -3.968 1.00 0.00 C ATOM 569 C SER A 41 2.789 10.074 -4.082 1.00 0.00 C ATOM 570 O SER A 41 2.980 11.069 -4.781 1.00 0.00 O ATOM 571 CB SER A 41 0.333 10.494 -4.305 1.00 0.00 C ATOM 572 OG SER A 41 -0.952 9.902 -4.382 1.00 0.00 O ATOM 0 H SER A 41 1.150 9.619 -1.894 1.00 0.00 H new ATOM 0 HA SER A 41 1.332 8.629 -4.679 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.331 11.276 -3.546 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.574 10.972 -5.255 1.00 0.00 H new ATOM 0 HG SER A 41 -1.617 10.589 -4.597 1.00 0.00 H new ATOM 578 N TYR A 42 3.756 9.480 -3.390 1.00 0.00 N ATOM 579 CA TYR A 42 5.128 9.973 -3.413 1.00 0.00 C ATOM 580 C TYR A 42 6.120 8.824 -3.241 1.00 0.00 C ATOM 581 O TYR A 42 5.832 7.843 -2.557 1.00 0.00 O ATOM 582 CB TYR A 42 5.337 11.015 -2.312 1.00 0.00 C ATOM 583 CG TYR A 42 5.219 10.453 -0.913 1.00 0.00 C ATOM 584 CD1 TYR A 42 6.310 9.862 -0.288 1.00 0.00 C ATOM 585 CD2 TYR A 42 4.018 10.514 -0.218 1.00 0.00 C ATOM 586 CE1 TYR A 42 6.206 9.347 0.991 1.00 0.00 C ATOM 587 CE2 TYR A 42 3.907 10.001 1.061 1.00 0.00 C ATOM 588 CZ TYR A 42 5.003 9.419 1.660 1.00 0.00 C ATOM 589 OH TYR A 42 4.896 8.908 2.933 1.00 0.00 O ATOM 0 H TYR A 42 3.614 8.656 -2.806 1.00 0.00 H new ATOM 0 HA TYR A 42 5.305 10.441 -4.382 1.00 0.00 H new ATOM 0 HB2 TYR A 42 6.323 11.464 -2.432 1.00 0.00 H new ATOM 0 HB3 TYR A 42 4.606 11.814 -2.436 1.00 0.00 H new ATOM 0 HD1 TYR A 42 7.254 9.804 -0.809 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.157 10.970 -0.684 1.00 0.00 H new ATOM 0 HE1 TYR A 42 7.063 8.891 1.464 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.966 10.056 1.588 1.00 0.00 H new ATOM 0 HH TYR A 42 3.983 9.040 3.263 1.00 0.00 H new ATOM 599 N PRO A 43 7.307 8.933 -3.863 1.00 0.00 N ATOM 600 CA PRO A 43 8.340 7.897 -3.775 1.00 0.00 C ATOM 601 C PRO A 43 8.989 7.842 -2.396 1.00 0.00 C ATOM 602 O PRO A 43 9.746 8.736 -2.018 1.00 0.00 O ATOM 603 CB PRO A 43 9.362 8.326 -4.829 1.00 0.00 C ATOM 604 CG PRO A 43 9.194 9.801 -4.938 1.00 0.00 C ATOM 605 CD PRO A 43 7.733 10.070 -4.700 1.00 0.00 C ATOM 0 HA PRO A 43 7.932 6.899 -3.938 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.376 8.064 -4.527 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.176 7.834 -5.784 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.811 10.319 -4.204 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.501 10.157 -5.921 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.577 11.022 -4.193 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.175 10.112 -5.635 1.00 0.00 H new ATOM 613 N GLY A 44 8.686 6.786 -1.647 1.00 0.00 N ATOM 614 CA GLY A 44 9.247 6.634 -0.318 1.00 0.00 C ATOM 615 C GLY A 44 10.649 6.058 -0.343 1.00 0.00 C ATOM 616 O GLY A 44 10.898 5.040 -0.989 1.00 0.00 O ATOM 0 H GLY A 44 8.062 6.033 -1.937 1.00 0.00 H new ATOM 0 HA2 GLY A 44 9.265 7.604 0.179 1.00 0.00 H new ATOM 0 HA3 GLY A 44 8.601 5.985 0.274 1.00 0.00 H new ATOM 620 N ASN A 45 11.568 6.711 0.362 1.00 0.00 N ATOM 621 CA ASN A 45 12.953 6.258 0.418 1.00 0.00 C ATOM 622 C ASN A 45 13.708 6.954 1.546 1.00 0.00 C ATOM 623 O ASN A 45 14.457 6.320 2.288 1.00 0.00 O ATOM 624 CB ASN A 45 13.652 6.521 -0.917 1.00 0.00 C ATOM 625 CG ASN A 45 14.818 5.582 -1.154 1.00 0.00 C ATOM 626 OD1 ASN A 45 15.759 5.531 -0.363 1.00 0.00 O ATOM 627 ND2 ASN A 45 14.761 4.833 -2.249 1.00 0.00 N ATOM 0 H ASN A 45 11.378 7.555 0.902 1.00 0.00 H new ATOM 0 HA ASN A 45 12.951 5.186 0.614 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.932 6.414 -1.728 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.008 7.551 -0.941 1.00 0.00 H new ATOM 0 HD21 ASN A 45 15.517 4.182 -2.462 1.00 0.00 H new ATOM 0 HD22 ASN A 45 13.961 4.908 -2.877 1.00 0.00 H new ATOM 634 N GLY A 46 13.505 8.262 1.668 1.00 0.00 N ATOM 635 CA GLY A 46 14.173 9.022 2.707 1.00 0.00 C ATOM 636 C GLY A 46 13.850 10.502 2.643 1.00 0.00 C ATOM 637 O GLY A 46 13.003 10.959 3.440 1.00 0.00 O ATOM 638 OXT GLY A 46 14.443 11.204 1.798 1.00 0.00 O ATOM 0 H GLY A 46 12.890 8.809 1.066 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.882 8.632 3.682 1.00 0.00 H new ATOM 0 HA3 GLY A 46 15.251 8.884 2.617 1.00 0.00 H new TER 642 GLY A 46