USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=2 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 Single : A 1 GLY N :NH3+ -132:sc= 0.0966 (180deg=0) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.242 X(o=-0.24,f=-0.49) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0037 USER MOD Single : A 24 ASN : amide:sc= -7.29! C(o=-7.3!,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.329 1.733 10.660 1.00 0.00 N ATOM 2 CA GLY A 1 4.230 1.854 9.660 1.00 0.00 C ATOM 3 C GLY A 1 4.769 1.707 8.233 1.00 0.00 C ATOM 4 O GLY A 1 5.881 1.256 8.029 1.00 0.00 O ATOM 0 H1 GLY A 1 5.044 1.073 11.411 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.186 1.375 10.192 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.525 2.666 11.075 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.476 1.090 9.848 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.738 2.821 9.769 1.00 0.00 H new ATOM 10 N CYS A 2 3.948 2.098 7.291 1.00 0.00 N ATOM 11 CA CYS A 2 4.315 2.024 5.841 1.00 0.00 C ATOM 12 C CYS A 2 4.111 3.416 5.197 1.00 0.00 C ATOM 13 O CYS A 2 3.081 3.664 4.598 1.00 0.00 O ATOM 14 CB CYS A 2 3.418 0.963 5.171 1.00 0.00 C ATOM 15 SG CYS A 2 3.659 0.675 3.400 1.00 0.00 S ATOM 0 H CYS A 2 3.017 2.474 7.470 1.00 0.00 H new ATOM 0 HA CYS A 2 5.359 1.739 5.713 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.568 0.017 5.691 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.379 1.251 5.328 1.00 0.00 H new ATOM 20 N PRO A 3 5.088 4.293 5.334 1.00 0.00 N ATOM 21 CA PRO A 3 5.003 5.668 4.770 1.00 0.00 C ATOM 22 C PRO A 3 4.879 5.620 3.238 1.00 0.00 C ATOM 23 O PRO A 3 5.842 5.366 2.540 1.00 0.00 O ATOM 24 CB PRO A 3 6.277 6.395 5.239 1.00 0.00 C ATOM 25 CG PRO A 3 7.152 5.353 5.989 1.00 0.00 C ATOM 26 CD PRO A 3 6.366 4.027 6.052 1.00 0.00 C ATOM 0 HA PRO A 3 4.117 6.200 5.115 1.00 0.00 H new ATOM 0 HB2 PRO A 3 6.818 6.810 4.389 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.025 7.229 5.895 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.101 5.209 5.472 1.00 0.00 H new ATOM 0 HG3 PRO A 3 7.387 5.705 6.994 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.922 3.217 5.579 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.182 3.727 7.084 1.00 0.00 H new ATOM 34 N ARG A 4 3.679 5.872 2.773 1.00 0.00 N ATOM 35 CA ARG A 4 3.381 5.867 1.317 1.00 0.00 C ATOM 36 C ARG A 4 1.987 6.450 1.053 1.00 0.00 C ATOM 37 O ARG A 4 1.119 6.403 1.904 1.00 0.00 O ATOM 38 CB ARG A 4 3.445 4.408 0.773 1.00 0.00 C ATOM 39 CG ARG A 4 4.154 4.381 -0.600 1.00 0.00 C ATOM 40 CD ARG A 4 5.666 4.570 -0.395 1.00 0.00 C ATOM 41 NE ARG A 4 6.351 4.479 -1.720 1.00 0.00 N ATOM 42 CZ ARG A 4 7.653 4.372 -1.783 1.00 0.00 C ATOM 43 NH1 ARG A 4 8.387 4.836 -0.807 1.00 0.00 N ATOM 44 NH2 ARG A 4 8.180 3.801 -2.829 1.00 0.00 N ATOM 0 H ARG A 4 2.876 6.086 3.364 1.00 0.00 H new ATOM 0 HA ARG A 4 4.123 6.482 0.807 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.979 3.772 1.479 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.438 4.003 0.678 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.959 3.434 -1.104 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.761 5.170 -1.241 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.865 5.537 0.066 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.052 3.808 0.282 1.00 0.00 H new ATOM 0 HE ARG A 4 5.801 4.500 -2.579 1.00 0.00 H new ATOM 0 HH11 ARG A 4 7.944 5.279 -0.002 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.403 4.756 -0.850 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.580 3.450 -3.575 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.193 3.705 -2.902 1.00 0.00 H new ATOM 58 N LEU A 5 1.830 6.985 -0.132 1.00 0.00 N ATOM 59 CA LEU A 5 0.537 7.597 -0.555 1.00 0.00 C ATOM 60 C LEU A 5 -0.620 6.589 -0.457 1.00 0.00 C ATOM 61 O LEU A 5 -0.403 5.397 -0.554 1.00 0.00 O ATOM 62 CB LEU A 5 0.664 8.093 -2.012 1.00 0.00 C ATOM 63 CG LEU A 5 1.823 9.134 -2.136 1.00 0.00 C ATOM 64 CD1 LEU A 5 3.019 8.501 -2.886 1.00 0.00 C ATOM 65 CD2 LEU A 5 1.334 10.366 -2.927 1.00 0.00 C ATOM 0 H LEU A 5 2.564 7.023 -0.840 1.00 0.00 H new ATOM 0 HA LEU A 5 0.317 8.430 0.112 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.853 7.249 -2.675 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.275 8.545 -2.332 1.00 0.00 H new ATOM 0 HG LEU A 5 2.134 9.436 -1.136 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.824 9.231 -2.969 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.375 7.630 -2.335 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.702 8.195 -3.883 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.145 11.090 -3.011 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.018 10.057 -3.923 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.493 10.823 -2.406 1.00 0.00 H new ATOM 77 N LEU A 6 -1.807 7.109 -0.266 1.00 0.00 N ATOM 78 CA LEU A 6 -3.024 6.256 -0.150 1.00 0.00 C ATOM 79 C LEU A 6 -3.192 5.355 -1.386 1.00 0.00 C ATOM 80 O LEU A 6 -3.663 5.789 -2.420 1.00 0.00 O ATOM 81 CB LEU A 6 -4.263 7.176 0.018 1.00 0.00 C ATOM 82 CG LEU A 6 -4.515 7.472 1.520 1.00 0.00 C ATOM 83 CD1 LEU A 6 -3.470 8.485 2.046 1.00 0.00 C ATOM 84 CD2 LEU A 6 -5.927 8.071 1.685 1.00 0.00 C ATOM 0 H LEU A 6 -1.984 8.110 -0.184 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.922 5.605 0.718 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.107 8.110 -0.522 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.141 6.698 -0.418 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.431 6.545 2.087 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.656 8.685 3.101 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.469 8.070 1.927 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.547 9.414 1.481 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.112 8.282 2.738 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.999 8.995 1.112 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.669 7.360 1.322 1.00 0.00 H new ATOM 96 N MET A 7 -2.789 4.123 -1.219 1.00 0.00 N ATOM 97 CA MET A 7 -2.879 3.110 -2.315 1.00 0.00 C ATOM 98 C MET A 7 -3.642 1.903 -1.767 1.00 0.00 C ATOM 99 O MET A 7 -3.330 1.417 -0.696 1.00 0.00 O ATOM 100 CB MET A 7 -1.445 2.705 -2.744 1.00 0.00 C ATOM 101 CG MET A 7 -1.375 2.574 -4.275 1.00 0.00 C ATOM 102 SD MET A 7 0.168 1.929 -4.970 1.00 0.00 S ATOM 103 CE MET A 7 -0.317 1.931 -6.714 1.00 0.00 C ATOM 0 H MET A 7 -2.392 3.767 -0.349 1.00 0.00 H new ATOM 0 HA MET A 7 -3.399 3.509 -3.186 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.729 3.452 -2.401 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.169 1.760 -2.276 1.00 0.00 H new ATOM 0 HG2 MET A 7 -2.190 1.926 -4.598 1.00 0.00 H new ATOM 0 HG3 MET A 7 -1.558 3.557 -4.709 1.00 0.00 H new ATOM 0 HE1 MET A 7 0.509 1.562 -7.322 1.00 0.00 H new ATOM 0 HE2 MET A 7 -1.185 1.286 -6.851 1.00 0.00 H new ATOM 0 HE3 MET A 7 -0.567 2.947 -7.021 1.00 0.00 H new ATOM 113 N ARG A 8 -4.621 1.468 -2.522 1.00 0.00 N ATOM 114 CA ARG A 8 -5.451 0.296 -2.106 1.00 0.00 C ATOM 115 C ARG A 8 -4.652 -1.007 -2.224 1.00 0.00 C ATOM 116 O ARG A 8 -3.832 -1.158 -3.110 1.00 0.00 O ATOM 117 CB ARG A 8 -6.716 0.236 -2.997 1.00 0.00 C ATOM 118 CG ARG A 8 -6.364 0.006 -4.486 1.00 0.00 C ATOM 119 CD ARG A 8 -7.642 0.158 -5.324 1.00 0.00 C ATOM 120 NE ARG A 8 -7.322 -0.208 -6.735 1.00 0.00 N ATOM 121 CZ ARG A 8 -8.265 -0.652 -7.521 1.00 0.00 C ATOM 122 NH1 ARG A 8 -9.180 0.176 -7.945 1.00 0.00 N ATOM 123 NH2 ARG A 8 -8.262 -1.911 -7.856 1.00 0.00 N ATOM 0 H ARG A 8 -4.883 1.880 -3.418 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.742 0.414 -1.062 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.367 -0.567 -2.650 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.275 1.166 -2.896 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.611 0.724 -4.811 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.938 -0.988 -4.624 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.431 -0.485 -4.934 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.011 1.182 -5.272 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.369 -0.111 -7.084 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.152 1.156 -7.662 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.923 -0.156 -8.560 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.532 -2.530 -7.505 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.990 -2.277 -8.469 1.00 0.00 H new ATOM 137 N CYS A 9 -4.926 -1.905 -1.312 1.00 0.00 N ATOM 138 CA CYS A 9 -4.234 -3.226 -1.288 1.00 0.00 C ATOM 139 C CYS A 9 -5.164 -4.355 -1.729 1.00 0.00 C ATOM 140 O CYS A 9 -6.366 -4.190 -1.824 1.00 0.00 O ATOM 141 CB CYS A 9 -3.736 -3.510 0.143 1.00 0.00 C ATOM 142 SG CYS A 9 -4.785 -4.510 1.229 1.00 0.00 S ATOM 0 H CYS A 9 -5.613 -1.774 -0.570 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.397 -3.184 -1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.768 -4.005 0.067 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.567 -2.551 0.633 1.00 0.00 H new ATOM 147 N LYS A 10 -4.539 -5.472 -1.983 1.00 0.00 N ATOM 148 CA LYS A 10 -5.219 -6.709 -2.420 1.00 0.00 C ATOM 149 C LYS A 10 -4.949 -7.777 -1.352 1.00 0.00 C ATOM 150 O LYS A 10 -5.720 -8.700 -1.173 1.00 0.00 O ATOM 151 CB LYS A 10 -4.652 -7.153 -3.781 1.00 0.00 C ATOM 152 CG LYS A 10 -5.086 -6.148 -4.885 1.00 0.00 C ATOM 153 CD LYS A 10 -6.063 -6.828 -5.875 1.00 0.00 C ATOM 154 CE LYS A 10 -7.444 -7.022 -5.215 1.00 0.00 C ATOM 155 NZ LYS A 10 -8.304 -7.862 -6.092 1.00 0.00 N ATOM 0 H LYS A 10 -3.528 -5.573 -1.898 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.291 -6.552 -2.535 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.564 -7.207 -3.732 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.010 -8.153 -4.026 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.564 -5.281 -4.430 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.209 -5.784 -5.421 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.164 -6.219 -6.773 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.663 -7.793 -6.187 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.329 -7.496 -4.240 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.916 -6.054 -5.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.234 -7.991 -5.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.424 -7.393 -7.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.855 -8.790 -6.232 1.00 0.00 H new ATOM 169 N GLN A 11 -3.840 -7.588 -0.681 1.00 0.00 N ATOM 170 CA GLN A 11 -3.373 -8.501 0.408 1.00 0.00 C ATOM 171 C GLN A 11 -2.520 -7.675 1.380 1.00 0.00 C ATOM 172 O GLN A 11 -2.216 -6.525 1.126 1.00 0.00 O ATOM 173 CB GLN A 11 -2.506 -9.637 -0.182 1.00 0.00 C ATOM 174 CG GLN A 11 -3.379 -10.727 -0.854 1.00 0.00 C ATOM 175 CD GLN A 11 -3.381 -10.537 -2.378 1.00 0.00 C ATOM 176 OE1 GLN A 11 -4.415 -10.409 -3.003 1.00 0.00 O ATOM 177 NE2 GLN A 11 -2.241 -10.515 -3.013 1.00 0.00 N ATOM 0 H GLN A 11 -3.212 -6.802 -0.853 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.231 -8.942 0.916 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.811 -9.224 -0.913 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.906 -10.087 0.609 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.996 -11.716 -0.604 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.398 -10.674 -0.472 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.368 -10.622 -2.497 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.223 -10.391 -4.025 1.00 0.00 H new ATOM 186 N ASP A 12 -2.154 -8.287 2.475 1.00 0.00 N ATOM 187 CA ASP A 12 -1.323 -7.597 3.494 1.00 0.00 C ATOM 188 C ASP A 12 0.013 -7.138 2.875 1.00 0.00 C ATOM 189 O ASP A 12 0.349 -5.969 2.901 1.00 0.00 O ATOM 190 CB ASP A 12 -1.087 -8.578 4.653 1.00 0.00 C ATOM 191 CG ASP A 12 -0.329 -7.851 5.770 1.00 0.00 C ATOM 192 OD1 ASP A 12 -0.988 -7.077 6.445 1.00 0.00 O ATOM 193 OD2 ASP A 12 0.859 -8.111 5.875 1.00 0.00 O ATOM 0 H ASP A 12 -2.401 -9.249 2.706 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.832 -6.706 3.863 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.038 -8.956 5.027 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.515 -9.439 4.308 1.00 0.00 H new ATOM 198 N SER A 13 0.724 -8.095 2.334 1.00 0.00 N ATOM 199 CA SER A 13 2.041 -7.851 1.685 1.00 0.00 C ATOM 200 C SER A 13 1.949 -7.113 0.332 1.00 0.00 C ATOM 201 O SER A 13 2.954 -6.906 -0.318 1.00 0.00 O ATOM 202 CB SER A 13 2.741 -9.210 1.486 1.00 0.00 C ATOM 203 OG SER A 13 1.834 -9.966 0.695 1.00 0.00 O ATOM 0 H SER A 13 0.430 -9.072 2.317 1.00 0.00 H new ATOM 0 HA SER A 13 2.609 -7.194 2.344 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.702 -9.092 0.985 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.938 -9.699 2.440 1.00 0.00 H new ATOM 0 HG SER A 13 2.212 -10.853 0.522 1.00 0.00 H new ATOM 209 N ASP A 14 0.749 -6.742 -0.044 1.00 0.00 N ATOM 210 CA ASP A 14 0.501 -6.017 -1.336 1.00 0.00 C ATOM 211 C ASP A 14 1.454 -4.833 -1.554 1.00 0.00 C ATOM 212 O ASP A 14 2.010 -4.666 -2.623 1.00 0.00 O ATOM 213 CB ASP A 14 -0.938 -5.522 -1.315 1.00 0.00 C ATOM 214 CG ASP A 14 -1.298 -4.721 -2.581 1.00 0.00 C ATOM 215 OD1 ASP A 14 -0.990 -3.539 -2.590 1.00 0.00 O ATOM 216 OD2 ASP A 14 -1.864 -5.338 -3.468 1.00 0.00 O ATOM 0 H ASP A 14 -0.093 -6.915 0.505 1.00 0.00 H new ATOM 0 HA ASP A 14 0.681 -6.708 -2.160 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.612 -6.374 -1.223 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.092 -4.897 -0.436 1.00 0.00 H new ATOM 221 N CYS A 15 1.603 -4.055 -0.514 1.00 0.00 N ATOM 222 CA CYS A 15 2.489 -2.860 -0.560 1.00 0.00 C ATOM 223 C CYS A 15 3.965 -3.274 -0.415 1.00 0.00 C ATOM 224 O CYS A 15 4.276 -4.450 -0.438 1.00 0.00 O ATOM 225 CB CYS A 15 2.019 -1.942 0.574 1.00 0.00 C ATOM 226 SG CYS A 15 0.234 -1.858 0.871 1.00 0.00 S ATOM 0 H CYS A 15 1.138 -4.203 0.382 1.00 0.00 H new ATOM 0 HA CYS A 15 2.426 -2.338 -1.515 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.502 -2.267 1.496 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.376 -0.934 0.365 1.00 0.00 H new ATOM 231 N LEU A 16 4.828 -2.298 -0.272 1.00 0.00 N ATOM 232 CA LEU A 16 6.299 -2.563 -0.122 1.00 0.00 C ATOM 233 C LEU A 16 6.605 -3.652 0.917 1.00 0.00 C ATOM 234 O LEU A 16 5.965 -3.717 1.945 1.00 0.00 O ATOM 235 CB LEU A 16 6.994 -1.249 0.288 1.00 0.00 C ATOM 236 CG LEU A 16 7.091 -0.301 -0.939 1.00 0.00 C ATOM 237 CD1 LEU A 16 7.104 1.160 -0.457 1.00 0.00 C ATOM 238 CD2 LEU A 16 8.394 -0.588 -1.718 1.00 0.00 C ATOM 0 H LEU A 16 4.573 -1.311 -0.252 1.00 0.00 H new ATOM 0 HA LEU A 16 6.673 -2.926 -1.079 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.435 -0.766 1.089 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.990 -1.460 0.676 1.00 0.00 H new ATOM 0 HG LEU A 16 6.233 -0.468 -1.590 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.172 1.826 -1.317 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.187 1.370 0.093 1.00 0.00 H new ATOM 0 HD13 LEU A 16 7.963 1.320 0.195 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.458 0.079 -2.578 1.00 0.00 H new ATOM 0 HD22 LEU A 16 9.252 -0.423 -1.066 1.00 0.00 H new ATOM 0 HD23 LEU A 16 8.393 -1.623 -2.061 1.00 0.00 H new ATOM 250 N ALA A 17 7.581 -4.475 0.616 1.00 0.00 N ATOM 251 CA ALA A 17 7.973 -5.580 1.549 1.00 0.00 C ATOM 252 C ALA A 17 8.274 -5.032 2.956 1.00 0.00 C ATOM 253 O ALA A 17 9.287 -4.397 3.180 1.00 0.00 O ATOM 254 CB ALA A 17 9.213 -6.285 0.973 1.00 0.00 C ATOM 0 H ALA A 17 8.128 -4.428 -0.244 1.00 0.00 H new ATOM 0 HA ALA A 17 7.149 -6.287 1.642 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.514 -7.094 1.639 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.976 -6.693 -0.009 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.029 -5.568 0.881 1.00 0.00 H new ATOM 260 N GLY A 18 7.359 -5.305 3.854 1.00 0.00 N ATOM 261 CA GLY A 18 7.479 -4.851 5.276 1.00 0.00 C ATOM 262 C GLY A 18 6.161 -4.216 5.744 1.00 0.00 C ATOM 263 O GLY A 18 5.892 -4.142 6.928 1.00 0.00 O ATOM 0 H GLY A 18 6.512 -5.837 3.655 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.730 -5.697 5.915 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.291 -4.130 5.368 1.00 0.00 H new ATOM 267 N CYS A 19 5.377 -3.775 4.791 1.00 0.00 N ATOM 268 CA CYS A 19 4.064 -3.133 5.068 1.00 0.00 C ATOM 269 C CYS A 19 2.984 -4.173 5.376 1.00 0.00 C ATOM 270 O CYS A 19 3.189 -5.369 5.276 1.00 0.00 O ATOM 271 CB CYS A 19 3.671 -2.316 3.840 1.00 0.00 C ATOM 272 SG CYS A 19 4.794 -0.995 3.318 1.00 0.00 S ATOM 0 H CYS A 19 5.606 -3.839 3.799 1.00 0.00 H new ATOM 0 HA CYS A 19 4.153 -2.493 5.946 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.550 -3.004 3.003 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.694 -1.871 4.031 1.00 0.00 H new ATOM 277 N VAL A 20 1.857 -3.635 5.745 1.00 0.00 N ATOM 278 CA VAL A 20 0.654 -4.413 6.097 1.00 0.00 C ATOM 279 C VAL A 20 -0.549 -3.620 5.571 1.00 0.00 C ATOM 280 O VAL A 20 -0.386 -2.492 5.154 1.00 0.00 O ATOM 281 CB VAL A 20 0.565 -4.574 7.646 1.00 0.00 C ATOM 282 CG1 VAL A 20 1.636 -5.568 8.141 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.781 -3.207 8.356 1.00 0.00 C ATOM 0 H VAL A 20 1.723 -2.626 5.818 1.00 0.00 H new ATOM 0 HA VAL A 20 0.681 -5.411 5.660 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.429 -4.951 7.887 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.564 -5.672 9.224 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.476 -6.539 7.672 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.626 -5.197 7.878 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.715 -3.343 9.435 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.765 -2.815 8.099 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.015 -2.503 8.031 1.00 0.00 H new ATOM 293 N CYS A 21 -1.710 -4.217 5.594 1.00 0.00 N ATOM 294 CA CYS A 21 -2.937 -3.513 5.106 1.00 0.00 C ATOM 295 C CYS A 21 -3.892 -3.310 6.283 1.00 0.00 C ATOM 296 O CYS A 21 -4.034 -4.184 7.117 1.00 0.00 O ATOM 297 CB CYS A 21 -3.605 -4.362 4.032 1.00 0.00 C ATOM 298 SG CYS A 21 -4.809 -3.507 2.982 1.00 0.00 S ATOM 0 H CYS A 21 -1.865 -5.167 5.931 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.674 -2.544 4.683 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.828 -4.782 3.393 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.106 -5.200 4.518 1.00 0.00 H new ATOM 303 N GLY A 22 -4.517 -2.161 6.314 1.00 0.00 N ATOM 304 CA GLY A 22 -5.470 -1.829 7.394 1.00 0.00 C ATOM 305 C GLY A 22 -6.904 -2.111 6.916 1.00 0.00 C ATOM 306 O GLY A 22 -7.133 -2.178 5.724 1.00 0.00 O ATOM 0 H GLY A 22 -4.398 -1.428 5.615 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.249 -2.419 8.283 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.368 -0.781 7.674 1.00 0.00 H new ATOM 310 N PRO A 23 -7.843 -2.262 7.826 1.00 0.00 N ATOM 311 CA PRO A 23 -9.272 -2.467 7.457 1.00 0.00 C ATOM 312 C PRO A 23 -9.786 -1.393 6.477 1.00 0.00 C ATOM 313 O PRO A 23 -10.750 -1.614 5.771 1.00 0.00 O ATOM 314 CB PRO A 23 -10.048 -2.462 8.781 1.00 0.00 C ATOM 315 CG PRO A 23 -8.997 -2.421 9.930 1.00 0.00 C ATOM 316 CD PRO A 23 -7.600 -2.247 9.294 1.00 0.00 C ATOM 0 HA PRO A 23 -9.407 -3.408 6.923 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -10.711 -1.599 8.835 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -10.674 -3.350 8.864 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.210 -1.598 10.612 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.037 -3.339 10.516 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -7.137 -1.312 9.608 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.928 -3.052 9.591 1.00 0.00 H new ATOM 324 N ASN A 24 -9.117 -0.265 6.472 1.00 0.00 N ATOM 325 CA ASN A 24 -9.490 0.866 5.579 1.00 0.00 C ATOM 326 C ASN A 24 -9.422 0.505 4.080 1.00 0.00 C ATOM 327 O ASN A 24 -9.947 1.226 3.254 1.00 0.00 O ATOM 328 CB ASN A 24 -8.549 2.058 5.900 1.00 0.00 C ATOM 329 CG ASN A 24 -7.085 1.769 5.526 1.00 0.00 C ATOM 330 OD1 ASN A 24 -6.427 2.573 4.901 1.00 0.00 O ATOM 331 ND2 ASN A 24 -6.532 0.645 5.883 1.00 0.00 N ATOM 0 H ASN A 24 -8.309 -0.082 7.066 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.531 1.127 5.769 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.891 2.942 5.361 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.610 2.289 6.963 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.561 0.453 5.636 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.070 -0.044 6.409 1.00 0.00 H new ATOM 338 N GLY A 25 -8.777 -0.597 3.779 1.00 0.00 N ATOM 339 CA GLY A 25 -8.627 -1.079 2.388 1.00 0.00 C ATOM 340 C GLY A 25 -7.281 -0.679 1.782 1.00 0.00 C ATOM 341 O GLY A 25 -6.827 -1.288 0.834 1.00 0.00 O ATOM 0 H GLY A 25 -8.335 -1.198 4.475 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.724 -2.164 2.369 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.434 -0.675 1.776 1.00 0.00 H new ATOM 345 N PHE A 26 -6.675 0.338 2.341 1.00 0.00 N ATOM 346 CA PHE A 26 -5.360 0.830 1.849 1.00 0.00 C ATOM 347 C PHE A 26 -4.226 0.349 2.757 1.00 0.00 C ATOM 348 O PHE A 26 -4.466 -0.166 3.834 1.00 0.00 O ATOM 349 CB PHE A 26 -5.406 2.356 1.824 1.00 0.00 C ATOM 350 CG PHE A 26 -6.665 2.856 1.098 1.00 0.00 C ATOM 351 CD1 PHE A 26 -7.860 2.985 1.782 1.00 0.00 C ATOM 352 CD2 PHE A 26 -6.623 3.178 -0.245 1.00 0.00 C ATOM 353 CE1 PHE A 26 -8.993 3.428 1.133 1.00 0.00 C ATOM 354 CE2 PHE A 26 -7.755 3.621 -0.896 1.00 0.00 C ATOM 355 CZ PHE A 26 -8.942 3.746 -0.206 1.00 0.00 C ATOM 0 H PHE A 26 -7.049 0.857 3.136 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.169 0.440 0.849 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.393 2.741 2.844 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.517 2.742 1.326 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -7.906 2.737 2.832 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -5.695 3.082 -0.790 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -9.922 3.526 1.675 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -7.712 3.870 -1.946 1.00 0.00 H new ATOM 0 HZ PHE A 26 -9.830 4.092 -0.714 1.00 0.00 H new ATOM 365 N CYS A 27 -3.021 0.536 2.274 1.00 0.00 N ATOM 366 CA CYS A 27 -1.802 0.133 3.031 1.00 0.00 C ATOM 367 C CYS A 27 -1.835 0.677 4.469 1.00 0.00 C ATOM 368 O CYS A 27 -2.602 1.564 4.795 1.00 0.00 O ATOM 369 CB CYS A 27 -0.581 0.672 2.294 1.00 0.00 C ATOM 370 SG CYS A 27 -0.274 0.079 0.611 1.00 0.00 S ATOM 0 H CYS A 27 -2.831 0.961 1.366 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.759 -0.954 3.094 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.667 1.758 2.255 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.299 0.443 2.894 1.00 0.00 H new ATOM 375 N GLY A 28 -0.981 0.120 5.282 1.00 0.00 N ATOM 376 CA GLY A 28 -0.896 0.529 6.711 1.00 0.00 C ATOM 377 C GLY A 28 -2.088 -0.137 7.423 1.00 0.00 C ATOM 378 O GLY A 28 -3.094 0.542 7.555 1.00 0.00 O ATOM 379 OXT GLY A 28 -1.929 -1.292 7.786 1.00 0.00 O ATOM 0 H GLY A 28 -0.327 -0.614 5.011 1.00 0.00 H new ATOM 0 HA2 GLY A 28 0.048 0.209 7.152 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -0.942 1.614 6.808 1.00 0.00 H new TER 383 GLY A 28