USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 186 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 11 GLN : amide:sc= 0.675 X(o=1.3,f=1.2) USER MOD Set 1.2: A 13 SER OG : rot -150:sc= 0.607 USER MOD Single : A 1 GLY N :NH3+ -143:sc= 0.0289 (180deg=0) USER MOD Single : A 7 MET CE :methyl 167:sc= -0.0026 (180deg=-0.199) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.465 K(o=0.46,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.757 1.160 -6.335 1.00 0.00 N ATOM 2 CA GLY A 1 -10.277 1.154 -6.410 1.00 0.00 C ATOM 3 C GLY A 1 -9.631 0.957 -5.043 1.00 0.00 C ATOM 4 O GLY A 1 -10.228 0.361 -4.144 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.149 0.685 -7.173 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.063 0.658 -5.477 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.099 2.142 -6.302 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.952 0.359 -7.081 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.933 2.095 -6.840 1.00 0.00 H new ATOM 10 N CYS A 2 -8.402 1.454 -4.868 1.00 0.00 N ATOM 11 CA CYS A 2 -7.627 1.336 -3.619 1.00 0.00 C ATOM 12 C CYS A 2 -8.341 2.009 -2.419 1.00 0.00 C ATOM 13 O CYS A 2 -8.692 3.192 -2.534 1.00 0.00 O ATOM 14 CB CYS A 2 -6.239 1.953 -3.850 1.00 0.00 C ATOM 15 SG CYS A 2 -5.086 1.829 -2.454 1.00 0.00 S ATOM 0 H CYS A 2 -7.905 1.960 -5.601 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.532 0.281 -3.362 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.786 1.471 -4.716 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.366 3.006 -4.101 1.00 0.00 H new ATOM 20 N PRO A 3 -8.556 1.311 -1.280 1.00 0.00 N ATOM 21 CA PRO A 3 -9.160 1.899 -0.085 1.00 0.00 C ATOM 22 C PRO A 3 -8.182 2.842 0.631 1.00 0.00 C ATOM 23 O PRO A 3 -6.964 2.731 0.476 1.00 0.00 O ATOM 24 CB PRO A 3 -9.559 0.712 0.800 1.00 0.00 C ATOM 25 CG PRO A 3 -8.521 -0.348 0.441 1.00 0.00 C ATOM 26 CD PRO A 3 -8.301 -0.109 -1.051 1.00 0.00 C ATOM 0 HA PRO A 3 -10.025 2.515 -0.333 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.524 0.968 1.859 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.573 0.373 0.587 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.601 -0.223 1.011 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.885 -1.356 0.640 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.284 -0.373 -1.341 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.973 -0.726 -1.647 1.00 0.00 H new ATOM 34 N ARG A 4 -8.716 3.746 1.463 1.00 0.00 N ATOM 35 CA ARG A 4 -7.958 4.770 2.211 1.00 0.00 C ATOM 36 C ARG A 4 -7.244 4.208 3.463 1.00 0.00 C ATOM 37 O ARG A 4 -7.124 4.878 4.491 1.00 0.00 O ATOM 38 CB ARG A 4 -8.882 5.961 2.542 1.00 0.00 C ATOM 39 CG ARG A 4 -9.423 6.653 1.280 1.00 0.00 C ATOM 40 CD ARG A 4 -10.247 7.892 1.648 1.00 0.00 C ATOM 41 NE ARG A 4 -10.750 8.573 0.442 1.00 0.00 N ATOM 42 CZ ARG A 4 -11.460 9.697 0.411 1.00 0.00 C ATOM 43 NH1 ARG A 4 -11.802 10.336 1.512 1.00 0.00 N ATOM 44 NH2 ARG A 4 -11.839 10.200 -0.744 1.00 0.00 N ATOM 0 H ARG A 4 -9.719 3.790 1.643 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.151 5.123 1.569 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.718 5.611 3.148 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.334 6.686 3.144 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.594 6.941 0.634 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.040 5.955 0.714 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.085 7.600 2.281 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.634 8.581 2.229 1.00 0.00 H new ATOM 0 HE ARG A 4 -10.533 8.140 -0.456 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.521 9.970 2.422 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.347 11.196 1.454 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -11.588 9.728 -1.613 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.384 11.062 -0.771 1.00 0.00 H new ATOM 58 N ILE A 5 -6.789 2.955 3.393 1.00 0.00 N ATOM 59 CA ILE A 5 -6.076 2.228 4.461 1.00 0.00 C ATOM 60 C ILE A 5 -4.564 2.439 4.281 1.00 0.00 C ATOM 61 O ILE A 5 -4.015 2.111 3.224 1.00 0.00 O ATOM 62 CB ILE A 5 -6.461 0.724 4.423 1.00 0.00 C ATOM 63 CG1 ILE A 5 -7.975 0.545 4.702 1.00 0.00 C ATOM 64 CG2 ILE A 5 -5.629 -0.087 5.437 1.00 0.00 C ATOM 65 CD1 ILE A 5 -8.500 -0.876 4.460 1.00 0.00 C ATOM 0 H ILE A 5 -6.910 2.388 2.554 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.362 2.611 5.441 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.242 0.345 3.425 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.177 0.823 5.737 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.533 1.238 4.072 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.919 -1.137 5.389 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.570 0.008 5.197 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.809 0.294 6.442 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.567 -0.912 4.679 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.334 -1.153 3.419 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.973 -1.574 5.110 1.00 0.00 H new ATOM 77 N LEU A 6 -3.882 2.961 5.309 1.00 0.00 N ATOM 78 CA LEU A 6 -2.417 3.055 5.329 1.00 0.00 C ATOM 79 C LEU A 6 -1.814 1.666 5.591 1.00 0.00 C ATOM 80 O LEU A 6 -2.232 0.963 6.514 1.00 0.00 O ATOM 81 CB LEU A 6 -1.972 4.093 6.381 1.00 0.00 C ATOM 82 CG LEU A 6 -0.460 4.406 6.376 1.00 0.00 C ATOM 83 CD1 LEU A 6 -0.008 5.064 5.061 1.00 0.00 C ATOM 84 CD2 LEU A 6 -0.125 5.338 7.549 1.00 0.00 C ATOM 0 H LEU A 6 -4.330 3.329 6.148 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.051 3.396 4.361 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.522 5.019 6.214 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.251 3.731 7.370 1.00 0.00 H new ATOM 0 HG LEU A 6 0.071 3.460 6.476 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.062 5.266 5.104 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.218 4.393 4.228 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.548 6.000 4.918 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.942 5.559 7.545 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.688 6.266 7.449 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.392 4.852 8.488 1.00 0.00 H new ATOM 96 N MET A 7 -0.819 1.280 4.787 1.00 0.00 N ATOM 97 CA MET A 7 -0.200 -0.051 4.811 1.00 0.00 C ATOM 98 C MET A 7 1.232 0.045 4.283 1.00 0.00 C ATOM 99 O MET A 7 1.441 0.604 3.206 1.00 0.00 O ATOM 100 CB MET A 7 -1.059 -1.006 3.957 1.00 0.00 C ATOM 101 CG MET A 7 -0.586 -2.465 3.998 1.00 0.00 C ATOM 102 SD MET A 7 -0.708 -3.286 5.612 1.00 0.00 S ATOM 103 CE MET A 7 -2.512 -3.362 5.782 1.00 0.00 C ATOM 0 H MET A 7 -0.411 1.897 4.085 1.00 0.00 H new ATOM 0 HA MET A 7 -0.153 -0.440 5.828 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.092 -0.958 4.302 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.052 -0.660 2.923 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.168 -3.037 3.275 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.453 -2.500 3.670 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.772 -4.036 6.598 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.900 -2.366 5.996 1.00 0.00 H new ATOM 0 HE3 MET A 7 -2.950 -3.730 4.854 1.00 0.00 H new ATOM 113 N ARG A 8 2.215 -0.465 5.031 1.00 0.00 N ATOM 114 CA ARG A 8 3.627 -0.472 4.618 1.00 0.00 C ATOM 115 C ARG A 8 3.917 -1.676 3.707 1.00 0.00 C ATOM 116 O ARG A 8 3.341 -2.752 3.891 1.00 0.00 O ATOM 117 CB ARG A 8 4.532 -0.420 5.861 1.00 0.00 C ATOM 118 CG ARG A 8 5.977 -0.060 5.487 1.00 0.00 C ATOM 119 CD ARG A 8 6.826 0.278 6.718 1.00 0.00 C ATOM 120 NE ARG A 8 8.228 0.559 6.346 1.00 0.00 N ATOM 121 CZ ARG A 8 8.704 1.653 5.756 1.00 0.00 C ATOM 122 NH1 ARG A 8 7.933 2.665 5.414 1.00 0.00 N ATOM 123 NH2 ARG A 8 9.990 1.741 5.496 1.00 0.00 N ATOM 0 H ARG A 8 2.056 -0.888 5.946 1.00 0.00 H new ATOM 0 HA ARG A 8 3.845 0.417 4.026 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.143 0.315 6.566 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.515 -1.386 6.366 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.431 -0.894 4.953 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.973 0.791 4.806 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.403 1.144 7.227 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.795 -0.553 7.423 1.00 0.00 H new ATOM 0 HE ARG A 8 8.909 -0.168 6.566 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.931 2.628 5.600 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.338 3.485 4.963 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.615 0.974 5.746 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.363 2.576 5.044 1.00 0.00 H new ATOM 137 N CYS A 9 4.803 -1.505 2.722 1.00 0.00 N ATOM 138 CA CYS A 9 5.025 -2.472 1.638 1.00 0.00 C ATOM 139 C CYS A 9 6.457 -2.485 1.079 1.00 0.00 C ATOM 140 O CYS A 9 7.216 -1.517 1.194 1.00 0.00 O ATOM 141 CB CYS A 9 4.024 -2.158 0.514 1.00 0.00 C ATOM 142 SG CYS A 9 4.183 -0.500 -0.205 1.00 0.00 S ATOM 0 H CYS A 9 5.397 -0.678 2.652 1.00 0.00 H new ATOM 0 HA CYS A 9 4.874 -3.468 2.054 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.146 -2.896 -0.279 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.013 -2.274 0.904 1.00 0.00 H new ATOM 147 N LYS A 10 6.803 -3.604 0.439 1.00 0.00 N ATOM 148 CA LYS A 10 8.005 -3.806 -0.381 1.00 0.00 C ATOM 149 C LYS A 10 7.629 -3.972 -1.871 1.00 0.00 C ATOM 150 O LYS A 10 8.402 -3.594 -2.755 1.00 0.00 O ATOM 151 CB LYS A 10 8.738 -5.044 0.172 1.00 0.00 C ATOM 152 CG LYS A 10 10.093 -5.294 -0.508 1.00 0.00 C ATOM 153 CD LYS A 10 10.820 -6.481 0.138 1.00 0.00 C ATOM 154 CE LYS A 10 12.166 -6.717 -0.562 1.00 0.00 C ATOM 155 NZ LYS A 10 12.904 -7.861 0.035 1.00 0.00 N ATOM 0 H LYS A 10 6.222 -4.441 0.480 1.00 0.00 H new ATOM 0 HA LYS A 10 8.663 -2.938 -0.328 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.893 -4.919 1.244 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.105 -5.922 0.042 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.941 -5.490 -1.569 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.712 -4.400 -0.434 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.981 -6.286 1.198 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.203 -7.377 0.069 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.996 -6.907 -1.622 1.00 0.00 H new ATOM 0 HE3 LYS A 10 12.775 -5.816 -0.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.808 -7.990 -0.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 13.088 -7.669 1.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.334 -8.726 -0.053 1.00 0.00 H new ATOM 169 N GLN A 11 6.429 -4.494 -2.150 1.00 0.00 N ATOM 170 CA GLN A 11 5.859 -4.693 -3.485 1.00 0.00 C ATOM 171 C GLN A 11 4.324 -4.573 -3.447 1.00 0.00 C ATOM 172 O GLN A 11 3.713 -4.594 -2.380 1.00 0.00 O ATOM 173 CB GLN A 11 6.323 -6.053 -4.051 1.00 0.00 C ATOM 174 CG GLN A 11 5.897 -7.270 -3.210 1.00 0.00 C ATOM 175 CD GLN A 11 6.495 -8.568 -3.757 1.00 0.00 C ATOM 176 OE1 GLN A 11 7.640 -8.917 -3.485 1.00 0.00 O ATOM 177 NE2 GLN A 11 5.777 -9.329 -4.559 1.00 0.00 N ATOM 0 H GLN A 11 5.798 -4.805 -1.412 1.00 0.00 H new ATOM 0 HA GLN A 11 6.219 -3.911 -4.153 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.927 -6.167 -5.060 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.410 -6.047 -4.134 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.215 -7.129 -2.177 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.810 -7.345 -3.201 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.823 -9.059 -4.799 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.175 -10.188 -4.939 1.00 0.00 H new ATOM 186 N ASP A 12 3.688 -4.460 -4.617 1.00 0.00 N ATOM 187 CA ASP A 12 2.230 -4.255 -4.755 1.00 0.00 C ATOM 188 C ASP A 12 1.405 -5.412 -4.158 1.00 0.00 C ATOM 189 O ASP A 12 0.262 -5.225 -3.744 1.00 0.00 O ATOM 190 CB ASP A 12 1.881 -4.112 -6.247 1.00 0.00 C ATOM 191 CG ASP A 12 2.792 -3.139 -7.014 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.800 -1.930 -6.693 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.510 -3.600 -7.934 1.00 0.00 O ATOM 0 H ASP A 12 4.173 -4.508 -5.513 1.00 0.00 H new ATOM 0 HA ASP A 12 1.976 -3.352 -4.200 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.937 -5.093 -6.718 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.849 -3.774 -6.337 1.00 0.00 H new ATOM 198 N SER A 13 1.997 -6.606 -4.087 1.00 0.00 N ATOM 199 CA SER A 13 1.418 -7.814 -3.480 1.00 0.00 C ATOM 200 C SER A 13 1.201 -7.696 -1.956 1.00 0.00 C ATOM 201 O SER A 13 0.432 -8.475 -1.385 1.00 0.00 O ATOM 202 CB SER A 13 2.336 -9.021 -3.750 1.00 0.00 C ATOM 203 OG SER A 13 2.891 -9.017 -5.064 1.00 0.00 O ATOM 0 H SER A 13 2.930 -6.768 -4.465 1.00 0.00 H new ATOM 0 HA SER A 13 0.439 -7.946 -3.940 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.145 -9.025 -3.020 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.770 -9.941 -3.604 1.00 0.00 H new ATOM 0 HG SER A 13 3.043 -9.940 -5.358 1.00 0.00 H new ATOM 209 N ASP A 14 1.853 -6.736 -1.286 1.00 0.00 N ATOM 210 CA ASP A 14 1.636 -6.429 0.137 1.00 0.00 C ATOM 211 C ASP A 14 0.401 -5.532 0.360 1.00 0.00 C ATOM 212 O ASP A 14 -0.110 -5.443 1.480 1.00 0.00 O ATOM 213 CB ASP A 14 2.868 -5.715 0.714 1.00 0.00 C ATOM 214 CG ASP A 14 4.180 -6.502 0.580 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.226 -7.686 0.997 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.181 -5.904 0.117 1.00 0.00 O ATOM 0 H ASP A 14 2.557 -6.141 -1.723 1.00 0.00 H new ATOM 0 HA ASP A 14 1.467 -7.379 0.644 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.983 -4.754 0.213 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.690 -5.506 1.769 1.00 0.00 H new ATOM 221 N CYS A 15 -0.067 -4.849 -0.691 1.00 0.00 N ATOM 222 CA CYS A 15 -1.120 -3.836 -0.631 1.00 0.00 C ATOM 223 C CYS A 15 -2.545 -4.399 -0.790 1.00 0.00 C ATOM 224 O CYS A 15 -2.749 -5.552 -1.188 1.00 0.00 O ATOM 225 CB CYS A 15 -0.809 -2.754 -1.680 1.00 0.00 C ATOM 226 SG CYS A 15 0.755 -1.880 -1.415 1.00 0.00 S ATOM 0 H CYS A 15 0.290 -4.993 -1.636 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.116 -3.406 0.370 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.789 -3.217 -2.667 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.621 -2.027 -1.685 1.00 0.00 H new ATOM 231 N LEU A 16 -3.543 -3.562 -0.472 1.00 0.00 N ATOM 232 CA LEU A 16 -4.968 -3.867 -0.637 1.00 0.00 C ATOM 233 C LEU A 16 -5.355 -3.894 -2.134 1.00 0.00 C ATOM 234 O LEU A 16 -4.565 -3.528 -3.009 1.00 0.00 O ATOM 235 CB LEU A 16 -5.829 -2.861 0.171 1.00 0.00 C ATOM 236 CG LEU A 16 -5.651 -2.780 1.708 1.00 0.00 C ATOM 237 CD1 LEU A 16 -5.699 -4.162 2.374 1.00 0.00 C ATOM 238 CD2 LEU A 16 -4.389 -2.024 2.155 1.00 0.00 C ATOM 0 H LEU A 16 -3.376 -2.633 -0.084 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.165 -4.863 -0.240 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.640 -1.867 -0.234 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.876 -3.092 -0.027 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.506 -2.196 2.047 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.570 -4.052 3.451 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.662 -4.631 2.170 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.900 -4.786 1.975 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.338 -2.012 3.244 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.506 -2.523 1.756 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.427 -1.000 1.783 1.00 0.00 H new ATOM 250 N ALA A 17 -6.579 -4.326 -2.445 1.00 0.00 N ATOM 251 CA ALA A 17 -7.064 -4.450 -3.823 1.00 0.00 C ATOM 252 C ALA A 17 -7.062 -3.112 -4.582 1.00 0.00 C ATOM 253 O ALA A 17 -7.490 -2.083 -4.055 1.00 0.00 O ATOM 254 CB ALA A 17 -8.472 -5.036 -3.798 1.00 0.00 C ATOM 0 H ALA A 17 -7.267 -4.602 -1.744 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.381 -5.109 -4.358 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.844 -5.133 -4.818 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.449 -6.018 -3.325 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.131 -4.376 -3.233 1.00 0.00 H new ATOM 260 N GLY A 18 -6.581 -3.131 -5.831 1.00 0.00 N ATOM 261 CA GLY A 18 -6.472 -1.954 -6.707 1.00 0.00 C ATOM 262 C GLY A 18 -5.311 -1.014 -6.361 1.00 0.00 C ATOM 263 O GLY A 18 -5.030 -0.092 -7.129 1.00 0.00 O ATOM 0 H GLY A 18 -6.248 -3.987 -6.274 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.356 -2.292 -7.737 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.405 -1.393 -6.659 1.00 0.00 H new ATOM 267 N CYS A 19 -4.638 -1.224 -5.225 1.00 0.00 N ATOM 268 CA CYS A 19 -3.498 -0.401 -4.785 1.00 0.00 C ATOM 269 C CYS A 19 -2.163 -0.758 -5.464 1.00 0.00 C ATOM 270 O CYS A 19 -1.989 -1.859 -5.996 1.00 0.00 O ATOM 271 CB CYS A 19 -3.310 -0.543 -3.271 1.00 0.00 C ATOM 272 SG CYS A 19 -4.743 -0.165 -2.231 1.00 0.00 S ATOM 0 H CYS A 19 -4.869 -1.976 -4.576 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.748 0.620 -5.072 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.999 -1.567 -3.062 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.489 0.107 -2.968 1.00 0.00 H new ATOM 277 N VAL A 20 -1.201 0.161 -5.373 1.00 0.00 N ATOM 278 CA VAL A 20 0.220 -0.025 -5.715 1.00 0.00 C ATOM 279 C VAL A 20 1.099 0.316 -4.511 1.00 0.00 C ATOM 280 O VAL A 20 0.716 1.129 -3.670 1.00 0.00 O ATOM 281 CB VAL A 20 0.677 0.827 -6.923 1.00 0.00 C ATOM 282 CG1 VAL A 20 0.008 0.328 -8.215 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.427 2.338 -6.770 1.00 0.00 C ATOM 0 H VAL A 20 -1.396 1.106 -5.042 1.00 0.00 H new ATOM 0 HA VAL A 20 0.330 -1.073 -5.993 1.00 0.00 H new ATOM 0 HB VAL A 20 1.758 0.698 -6.972 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.340 0.938 -9.055 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.284 -0.712 -8.390 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.075 0.404 -8.117 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.778 2.857 -7.662 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.640 2.519 -6.641 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.966 2.710 -5.899 1.00 0.00 H new ATOM 293 N CYS A 21 2.294 -0.272 -4.440 1.00 0.00 N ATOM 294 CA CYS A 21 3.322 0.109 -3.474 1.00 0.00 C ATOM 295 C CYS A 21 4.135 1.303 -4.005 1.00 0.00 C ATOM 296 O CYS A 21 4.988 1.157 -4.887 1.00 0.00 O ATOM 297 CB CYS A 21 4.207 -1.100 -3.149 1.00 0.00 C ATOM 298 SG CYS A 21 5.392 -0.776 -1.819 1.00 0.00 S ATOM 0 H CYS A 21 2.577 -1.033 -5.058 1.00 0.00 H new ATOM 0 HA CYS A 21 2.851 0.429 -2.544 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.574 -1.941 -2.866 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.750 -1.397 -4.046 1.00 0.00 H new ATOM 303 N GLY A 22 3.840 2.499 -3.484 1.00 0.00 N ATOM 304 CA GLY A 22 4.490 3.764 -3.859 1.00 0.00 C ATOM 305 C GLY A 22 5.948 3.899 -3.374 1.00 0.00 C ATOM 306 O GLY A 22 6.408 3.089 -2.559 1.00 0.00 O ATOM 0 H GLY A 22 3.122 2.619 -2.769 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.471 3.861 -4.945 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.907 4.592 -3.455 1.00 0.00 H new ATOM 310 N PRO A 23 6.681 4.927 -3.853 1.00 0.00 N ATOM 311 CA PRO A 23 8.112 5.113 -3.589 1.00 0.00 C ATOM 312 C PRO A 23 8.425 5.512 -2.137 1.00 0.00 C ATOM 313 O PRO A 23 9.550 5.318 -1.681 1.00 0.00 O ATOM 314 CB PRO A 23 8.563 6.195 -4.576 1.00 0.00 C ATOM 315 CG PRO A 23 7.299 7.024 -4.798 1.00 0.00 C ATOM 316 CD PRO A 23 6.196 5.970 -4.749 1.00 0.00 C ATOM 0 HA PRO A 23 8.647 4.173 -3.724 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.373 6.799 -4.167 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.928 5.762 -5.507 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.170 7.782 -4.025 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.319 7.545 -5.755 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.263 6.398 -4.382 1.00 0.00 H new ATOM 0 HD3 PRO A 23 5.994 5.569 -5.742 1.00 0.00 H new ATOM 324 N ASN A 24 7.436 6.021 -1.390 1.00 0.00 N ATOM 325 CA ASN A 24 7.526 6.268 0.057 1.00 0.00 C ATOM 326 C ASN A 24 7.552 4.983 0.920 1.00 0.00 C ATOM 327 O ASN A 24 7.754 5.063 2.137 1.00 0.00 O ATOM 328 CB ASN A 24 6.369 7.196 0.481 1.00 0.00 C ATOM 329 CG ASN A 24 4.962 6.627 0.283 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.758 5.553 -0.268 1.00 0.00 O ATOM 331 ND2 ASN A 24 3.945 7.340 0.731 1.00 0.00 N ATOM 0 H ASN A 24 6.531 6.278 -1.783 1.00 0.00 H new ATOM 0 HA ASN A 24 8.487 6.748 0.240 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.495 7.448 1.534 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.448 8.127 -0.081 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.992 6.996 0.618 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.113 8.235 1.190 1.00 0.00 H new ATOM 338 N GLY A 25 7.327 3.806 0.319 1.00 0.00 N ATOM 339 CA GLY A 25 7.256 2.510 1.006 1.00 0.00 C ATOM 340 C GLY A 25 5.874 2.182 1.579 1.00 0.00 C ATOM 341 O GLY A 25 5.754 1.204 2.315 1.00 0.00 O ATOM 0 H GLY A 25 7.185 3.728 -0.688 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.544 1.724 0.308 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.985 2.500 1.816 1.00 0.00 H new ATOM 345 N PHE A 26 4.842 2.974 1.261 1.00 0.00 N ATOM 346 CA PHE A 26 3.450 2.721 1.646 1.00 0.00 C ATOM 347 C PHE A 26 2.531 2.542 0.425 1.00 0.00 C ATOM 348 O PHE A 26 2.804 3.010 -0.684 1.00 0.00 O ATOM 349 CB PHE A 26 2.934 3.850 2.551 1.00 0.00 C ATOM 350 CG PHE A 26 3.581 3.910 3.923 1.00 0.00 C ATOM 351 CD1 PHE A 26 4.745 4.672 4.134 1.00 0.00 C ATOM 352 CD2 PHE A 26 2.995 3.223 5.004 1.00 0.00 C ATOM 353 CE1 PHE A 26 5.319 4.744 5.416 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.565 3.298 6.287 1.00 0.00 C ATOM 355 CZ PHE A 26 4.730 4.057 6.492 1.00 0.00 C ATOM 0 H PHE A 26 4.956 3.829 0.716 1.00 0.00 H new ATOM 0 HA PHE A 26 3.431 1.782 2.200 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.094 4.803 2.047 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.858 3.733 2.677 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.199 5.203 3.310 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.103 2.635 4.846 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.214 5.328 5.574 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.109 2.773 7.113 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.173 4.112 7.476 1.00 0.00 H new ATOM 365 N CYS A 27 1.412 1.856 0.647 1.00 0.00 N ATOM 366 CA CYS A 27 0.385 1.578 -0.358 1.00 0.00 C ATOM 367 C CYS A 27 -0.488 2.803 -0.687 1.00 0.00 C ATOM 368 O CYS A 27 -0.792 3.625 0.186 1.00 0.00 O ATOM 369 CB CYS A 27 -0.476 0.418 0.143 1.00 0.00 C ATOM 370 SG CYS A 27 0.469 -1.099 0.442 1.00 0.00 S ATOM 0 H CYS A 27 1.186 1.465 1.562 1.00 0.00 H new ATOM 0 HA CYS A 27 0.884 1.314 -1.290 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.973 0.716 1.066 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.258 0.213 -0.588 1.00 0.00 H new ATOM 375 N GLY A 28 -0.930 2.893 -1.946 1.00 0.00 N ATOM 376 CA GLY A 28 -1.857 3.907 -2.468 1.00 0.00 C ATOM 377 C GLY A 28 -2.200 3.703 -3.945 1.00 0.00 C ATOM 378 O GLY A 28 -2.113 2.551 -4.425 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.549 4.707 -4.606 1.00 0.00 O ATOM 0 H GLY A 28 -0.638 2.230 -2.664 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.776 3.887 -1.882 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.417 4.895 -2.337 1.00 0.00 H new TER 383 GLY A 28