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= 1.04 K(o=2.3,f=1.4) USER MOD Set 1.2: A 13 SER OG : rot 127:sc= 1.27 USER MOD Single : A 1 GLY N :NH3+ -118:sc= 0.0679 (180deg=0) USER MOD Single : A 7 MET CE :methyl -174:sc= -0.0219 (180deg=-0.11) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.381 K(o=0.38,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.609 0.765 -6.684 1.00 0.00 N ATOM 2 CA GLY A 1 -10.305 1.440 -6.481 1.00 0.00 C ATOM 3 C GLY A 1 -9.667 1.085 -5.142 1.00 0.00 C ATOM 4 O GLY A 1 -10.267 0.398 -4.314 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.551 0.140 -7.513 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.843 0.202 -5.841 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.349 1.479 -6.840 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.627 1.163 -7.288 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.445 2.519 -6.538 1.00 0.00 H new ATOM 10 N CYS A 2 -8.438 1.560 -4.910 1.00 0.00 N ATOM 11 CA CYS A 2 -7.663 1.310 -3.681 1.00 0.00 C ATOM 12 C CYS A 2 -8.374 1.841 -2.409 1.00 0.00 C ATOM 13 O CYS A 2 -8.710 3.033 -2.378 1.00 0.00 O ATOM 14 CB CYS A 2 -6.280 1.959 -3.840 1.00 0.00 C ATOM 15 SG CYS A 2 -5.169 1.789 -2.415 1.00 0.00 S ATOM 0 H CYS A 2 -7.940 2.142 -5.584 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.567 0.233 -3.546 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.792 1.525 -4.713 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.418 3.020 -4.047 1.00 0.00 H new ATOM 20 N PRO A 3 -8.590 1.009 -1.364 1.00 0.00 N ATOM 21 CA PRO A 3 -9.079 1.446 -0.055 1.00 0.00 C ATOM 22 C PRO A 3 -8.199 2.526 0.587 1.00 0.00 C ATOM 23 O PRO A 3 -6.983 2.541 0.398 1.00 0.00 O ATOM 24 CB PRO A 3 -9.120 0.187 0.820 1.00 0.00 C ATOM 25 CG PRO A 3 -9.328 -0.932 -0.194 1.00 0.00 C ATOM 26 CD PRO A 3 -8.512 -0.446 -1.390 1.00 0.00 C ATOM 0 HA PRO A 3 -10.060 1.909 -0.161 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.195 0.056 1.381 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.931 0.228 1.547 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.969 -1.891 0.180 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.381 -1.062 -0.446 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.478 -0.783 -1.320 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.913 -0.842 -2.323 1.00 0.00 H new ATOM 34 N ARG A 4 -8.810 3.399 1.398 1.00 0.00 N ATOM 35 CA ARG A 4 -8.155 4.543 2.062 1.00 0.00 C ATOM 36 C ARG A 4 -7.360 4.135 3.325 1.00 0.00 C ATOM 37 O ARG A 4 -7.366 4.832 4.344 1.00 0.00 O ATOM 38 CB ARG A 4 -9.199 5.643 2.347 1.00 0.00 C ATOM 39 CG ARG A 4 -9.844 6.188 1.061 1.00 0.00 C ATOM 40 CD ARG A 4 -10.804 7.341 1.375 1.00 0.00 C ATOM 41 NE ARG A 4 -11.417 7.872 0.145 1.00 0.00 N ATOM 42 CZ ARG A 4 -12.282 8.878 0.069 1.00 0.00 C ATOM 43 NH1 ARG A 4 -12.696 9.525 1.140 1.00 0.00 N ATOM 44 NH2 ARG A 4 -12.749 9.251 -1.104 1.00 0.00 N ATOM 0 H ARG A 4 -9.803 3.330 1.620 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.405 4.946 1.381 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.976 5.242 2.998 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.722 6.462 2.886 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.067 6.532 0.378 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.384 5.389 0.553 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.584 6.994 2.053 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.265 8.137 1.889 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.152 7.425 -0.732 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -12.352 9.258 2.062 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.361 10.293 1.047 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.447 8.768 -1.950 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.413 10.023 -1.167 1.00 0.00 H new ATOM 58 N ILE A 5 -6.699 2.977 3.277 1.00 0.00 N ATOM 59 CA ILE A 5 -5.916 2.377 4.373 1.00 0.00 C ATOM 60 C ILE A 5 -4.423 2.687 4.176 1.00 0.00 C ATOM 61 O ILE A 5 -3.850 2.343 3.137 1.00 0.00 O ATOM 62 CB ILE A 5 -6.170 0.847 4.422 1.00 0.00 C ATOM 63 CG1 ILE A 5 -7.668 0.476 4.551 1.00 0.00 C ATOM 64 CG2 ILE A 5 -5.358 0.183 5.549 1.00 0.00 C ATOM 65 CD1 ILE A 5 -8.389 1.035 5.786 1.00 0.00 C ATOM 0 H ILE A 5 -6.691 2.400 2.436 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.229 2.805 5.325 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.831 0.460 3.461 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.188 0.827 3.660 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.754 -0.610 4.564 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.557 -0.889 5.558 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.295 0.353 5.380 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.647 0.614 6.508 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.431 0.714 5.776 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -7.904 0.664 6.689 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -8.345 2.124 5.771 1.00 0.00 H new ATOM 77 N LEU A 6 -3.781 3.303 5.177 1.00 0.00 N ATOM 78 CA LEU A 6 -2.328 3.495 5.212 1.00 0.00 C ATOM 79 C LEU A 6 -1.649 2.209 5.712 1.00 0.00 C ATOM 80 O LEU A 6 -2.033 1.662 6.750 1.00 0.00 O ATOM 81 CB LEU A 6 -1.993 4.718 6.091 1.00 0.00 C ATOM 82 CG LEU A 6 -0.505 5.133 6.073 1.00 0.00 C ATOM 83 CD1 LEU A 6 -0.060 5.618 4.684 1.00 0.00 C ATOM 84 CD2 LEU A 6 -0.271 6.250 7.099 1.00 0.00 C ATOM 0 H LEU A 6 -4.261 3.685 5.992 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.946 3.696 4.211 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.597 5.563 5.760 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.284 4.501 7.119 1.00 0.00 H new ATOM 0 HG LEU A 6 0.087 4.253 6.327 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.992 5.900 4.717 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.199 4.817 3.957 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.658 6.481 4.391 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.779 6.542 7.086 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.890 7.111 6.847 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.535 5.891 8.094 1.00 0.00 H new ATOM 96 N MET A 7 -0.645 1.726 4.975 1.00 0.00 N ATOM 97 CA MET A 7 0.008 0.425 5.194 1.00 0.00 C ATOM 98 C MET A 7 1.374 0.414 4.503 1.00 0.00 C ATOM 99 O MET A 7 1.467 0.884 3.369 1.00 0.00 O ATOM 100 CB MET A 7 -0.914 -0.679 4.637 1.00 0.00 C ATOM 101 CG MET A 7 -0.389 -2.102 4.870 1.00 0.00 C ATOM 102 SD MET A 7 -1.455 -3.412 4.206 1.00 0.00 S ATOM 103 CE MET A 7 -2.862 -3.301 5.344 1.00 0.00 C ATOM 0 H MET A 7 -0.251 2.240 4.187 1.00 0.00 H new ATOM 0 HA MET A 7 0.173 0.247 6.257 1.00 0.00 H new ATOM 0 HB2 MET A 7 -1.897 -0.585 5.098 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.047 -0.522 3.567 1.00 0.00 H new ATOM 0 HG2 MET A 7 0.599 -2.190 4.418 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.265 -2.260 5.941 1.00 0.00 H new ATOM 0 HE1 MET A 7 -3.561 -4.112 5.139 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.506 -3.380 6.371 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.366 -2.344 5.207 1.00 0.00 H new ATOM 113 N ARG A 8 2.423 -0.103 5.155 1.00 0.00 N ATOM 114 CA ARG A 8 3.758 -0.219 4.544 1.00 0.00 C ATOM 115 C ARG A 8 3.923 -1.502 3.722 1.00 0.00 C ATOM 116 O ARG A 8 3.280 -2.522 3.981 1.00 0.00 O ATOM 117 CB ARG A 8 4.888 -0.059 5.576 1.00 0.00 C ATOM 118 CG ARG A 8 4.967 1.403 6.043 1.00 0.00 C ATOM 119 CD ARG A 8 6.264 1.762 6.780 1.00 0.00 C ATOM 120 NE ARG A 8 7.454 1.707 5.902 1.00 0.00 N ATOM 121 CZ ARG A 8 7.810 2.581 4.962 1.00 0.00 C ATOM 122 NH1 ARG A 8 7.073 3.623 4.642 1.00 0.00 N ATOM 123 NH2 ARG A 8 8.946 2.414 4.318 1.00 0.00 N ATOM 0 H ARG A 8 2.374 -0.451 6.113 1.00 0.00 H new ATOM 0 HA ARG A 8 3.840 0.614 3.845 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.708 -0.713 6.429 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.839 -0.362 5.137 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.863 2.055 5.176 1.00 0.00 H new ATOM 0 HG3 ARG A 8 4.121 1.609 6.699 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.173 2.764 7.200 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.403 1.077 7.617 1.00 0.00 H new ATOM 0 HE ARG A 8 8.073 0.907 6.032 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.188 3.788 5.121 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.387 4.266 3.915 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.546 1.620 4.540 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.226 3.079 3.597 1.00 0.00 H new ATOM 137 N CYS A 9 4.802 -1.433 2.723 1.00 0.00 N ATOM 138 CA CYS A 9 4.980 -2.447 1.676 1.00 0.00 C ATOM 139 C CYS A 9 6.409 -2.491 1.105 1.00 0.00 C ATOM 140 O CYS A 9 7.175 -1.529 1.196 1.00 0.00 O ATOM 141 CB CYS A 9 3.971 -2.143 0.558 1.00 0.00 C ATOM 142 SG CYS A 9 4.118 -0.478 -0.151 1.00 0.00 S ATOM 0 H CYS A 9 5.435 -0.641 2.614 1.00 0.00 H new ATOM 0 HA CYS A 9 4.808 -3.429 2.116 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.097 -2.876 -0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.962 -2.270 0.951 1.00 0.00 H new ATOM 147 N LYS A 10 6.751 -3.625 0.487 1.00 0.00 N ATOM 148 CA LYS A 10 7.959 -3.833 -0.327 1.00 0.00 C ATOM 149 C LYS A 10 7.610 -3.984 -1.823 1.00 0.00 C ATOM 150 O LYS A 10 8.428 -3.653 -2.685 1.00 0.00 O ATOM 151 CB LYS A 10 8.695 -5.089 0.183 1.00 0.00 C ATOM 152 CG LYS A 10 9.154 -5.029 1.654 1.00 0.00 C ATOM 153 CD LYS A 10 10.122 -3.883 1.997 1.00 0.00 C ATOM 154 CE LYS A 10 11.423 -3.963 1.182 1.00 0.00 C ATOM 155 NZ LYS A 10 12.389 -2.906 1.582 1.00 0.00 N ATOM 0 H LYS A 10 6.170 -4.462 0.541 1.00 0.00 H new ATOM 0 HA LYS A 10 8.605 -2.960 -0.230 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.039 -5.951 0.059 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.568 -5.260 -0.447 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.272 -4.939 2.289 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.634 -5.975 1.906 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.634 -2.927 1.807 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.358 -3.914 3.061 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.879 -4.943 1.320 1.00 0.00 H new ATOM 0 HE3 LYS A 10 11.194 -3.864 0.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.254 -2.992 1.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 11.963 -1.970 1.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.627 -3.016 2.589 1.00 0.00 H new ATOM 169 N GLN A 11 6.392 -4.441 -2.132 1.00 0.00 N ATOM 170 CA GLN A 11 5.828 -4.568 -3.479 1.00 0.00 C ATOM 171 C GLN A 11 4.290 -4.465 -3.439 1.00 0.00 C ATOM 172 O GLN A 11 3.679 -4.515 -2.372 1.00 0.00 O ATOM 173 CB GLN A 11 6.303 -5.883 -4.134 1.00 0.00 C ATOM 174 CG GLN A 11 5.901 -7.151 -3.360 1.00 0.00 C ATOM 175 CD GLN A 11 6.275 -8.422 -4.126 1.00 0.00 C ATOM 176 OE1 GLN A 11 5.460 -9.029 -4.813 1.00 0.00 O ATOM 177 NE2 GLN A 11 7.515 -8.868 -4.064 1.00 0.00 N ATOM 0 H GLN A 11 5.739 -4.748 -1.411 1.00 0.00 H new ATOM 0 HA GLN A 11 6.188 -3.743 -4.094 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.895 -5.942 -5.143 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.388 -5.857 -4.230 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.392 -7.155 -2.387 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.827 -7.140 -3.175 1.00 0.00 H new ATOM 0 HE21 GLN A 11 8.206 -8.376 -3.498 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.783 -9.705 -4.582 1.00 0.00 H new ATOM 186 N ASP A 12 3.652 -4.335 -4.606 1.00 0.00 N ATOM 187 CA ASP A 12 2.192 -4.150 -4.743 1.00 0.00 C ATOM 188 C ASP A 12 1.384 -5.333 -4.172 1.00 0.00 C ATOM 189 O ASP A 12 0.244 -5.166 -3.742 1.00 0.00 O ATOM 190 CB ASP A 12 1.843 -3.981 -6.233 1.00 0.00 C ATOM 191 CG ASP A 12 2.763 -3.007 -6.987 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.756 -1.795 -6.675 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.505 -3.469 -7.888 1.00 0.00 O ATOM 0 H ASP A 12 4.139 -4.355 -5.502 1.00 0.00 H new ATOM 0 HA ASP A 12 1.923 -3.262 -4.170 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.888 -4.956 -6.718 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.814 -3.631 -6.317 1.00 0.00 H new ATOM 198 N SER A 13 1.984 -6.525 -4.141 1.00 0.00 N ATOM 199 CA SER A 13 1.411 -7.753 -3.565 1.00 0.00 C ATOM 200 C SER A 13 1.186 -7.671 -2.040 1.00 0.00 C ATOM 201 O SER A 13 0.411 -8.460 -1.492 1.00 0.00 O ATOM 202 CB SER A 13 2.337 -8.951 -3.844 1.00 0.00 C ATOM 203 OG SER A 13 2.778 -9.014 -5.196 1.00 0.00 O ATOM 0 H SER A 13 2.916 -6.671 -4.529 1.00 0.00 H new ATOM 0 HA SER A 13 0.439 -7.878 -4.043 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.205 -8.892 -3.188 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.812 -9.874 -3.596 1.00 0.00 H new ATOM 0 HG SER A 13 3.756 -9.073 -5.219 1.00 0.00 H new ATOM 209 N ASP A 14 1.841 -6.733 -1.342 1.00 0.00 N ATOM 210 CA ASP A 14 1.623 -6.473 0.090 1.00 0.00 C ATOM 211 C ASP A 14 0.376 -5.601 0.343 1.00 0.00 C ATOM 212 O ASP A 14 -0.159 -5.590 1.453 1.00 0.00 O ATOM 213 CB ASP A 14 2.847 -5.762 0.690 1.00 0.00 C ATOM 214 CG ASP A 14 4.163 -6.539 0.545 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.220 -7.722 0.962 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.154 -5.935 0.070 1.00 0.00 O ATOM 0 H ASP A 14 2.546 -6.126 -1.760 1.00 0.00 H new ATOM 0 HA ASP A 14 1.468 -7.441 0.566 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.958 -4.789 0.211 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.663 -5.577 1.748 1.00 0.00 H new ATOM 221 N CYS A 15 -0.076 -4.861 -0.676 1.00 0.00 N ATOM 222 CA CYS A 15 -1.144 -3.865 -0.584 1.00 0.00 C ATOM 223 C CYS A 15 -2.557 -4.448 -0.783 1.00 0.00 C ATOM 224 O CYS A 15 -2.734 -5.593 -1.216 1.00 0.00 O ATOM 225 CB CYS A 15 -0.838 -2.736 -1.585 1.00 0.00 C ATOM 226 SG CYS A 15 0.707 -1.850 -1.251 1.00 0.00 S ATOM 0 H CYS A 15 0.306 -4.944 -1.618 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.158 -3.472 0.433 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.793 -3.158 -2.589 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.663 -2.023 -1.575 1.00 0.00 H new ATOM 231 N LEU A 16 -3.575 -3.636 -0.464 1.00 0.00 N ATOM 232 CA LEU A 16 -4.992 -3.969 -0.656 1.00 0.00 C ATOM 233 C LEU A 16 -5.360 -3.986 -2.158 1.00 0.00 C ATOM 234 O LEU A 16 -4.566 -3.597 -3.019 1.00 0.00 O ATOM 235 CB LEU A 16 -5.889 -2.996 0.152 1.00 0.00 C ATOM 236 CG LEU A 16 -5.702 -2.890 1.684 1.00 0.00 C ATOM 237 CD1 LEU A 16 -5.616 -4.263 2.364 1.00 0.00 C ATOM 238 CD2 LEU A 16 -4.508 -2.014 2.101 1.00 0.00 C ATOM 0 H LEU A 16 -3.433 -2.711 -0.057 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.169 -4.975 -0.275 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.749 -1.999 -0.265 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.926 -3.276 -0.033 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.605 -2.390 2.035 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.485 -4.130 3.438 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.534 -4.820 2.177 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.768 -4.816 1.961 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.439 -1.986 3.188 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.589 -2.432 1.690 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.649 -1.002 1.720 1.00 0.00 H new ATOM 250 N ALA A 17 -6.574 -4.433 -2.487 1.00 0.00 N ATOM 251 CA ALA A 17 -7.045 -4.551 -3.871 1.00 0.00 C ATOM 252 C ALA A 17 -7.036 -3.211 -4.627 1.00 0.00 C ATOM 253 O ALA A 17 -7.485 -2.187 -4.108 1.00 0.00 O ATOM 254 CB ALA A 17 -8.454 -5.135 -3.861 1.00 0.00 C ATOM 0 H ALA A 17 -7.264 -4.726 -1.796 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.355 -5.208 -4.401 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.817 -5.228 -4.885 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.437 -6.118 -3.391 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.117 -4.476 -3.300 1.00 0.00 H new ATOM 260 N GLY A 18 -6.525 -3.220 -5.864 1.00 0.00 N ATOM 261 CA GLY A 18 -6.416 -2.038 -6.732 1.00 0.00 C ATOM 262 C GLY A 18 -5.293 -1.068 -6.344 1.00 0.00 C ATOM 263 O GLY A 18 -5.012 -0.135 -7.097 1.00 0.00 O ATOM 0 H GLY A 18 -6.167 -4.069 -6.301 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.255 -2.369 -7.758 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.365 -1.502 -6.716 1.00 0.00 H new ATOM 267 N CYS A 19 -4.648 -1.268 -5.189 1.00 0.00 N ATOM 268 CA CYS A 19 -3.538 -0.424 -4.718 1.00 0.00 C ATOM 269 C CYS A 19 -2.187 -0.747 -5.382 1.00 0.00 C ATOM 270 O CYS A 19 -1.977 -1.846 -5.902 1.00 0.00 O ATOM 271 CB CYS A 19 -3.384 -0.572 -3.200 1.00 0.00 C ATOM 272 SG CYS A 19 -4.857 -0.212 -2.209 1.00 0.00 S ATOM 0 H CYS A 19 -4.882 -2.026 -4.548 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.798 0.598 -4.995 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.068 -1.593 -2.985 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.580 0.087 -2.871 1.00 0.00 H new ATOM 277 N VAL A 20 -1.253 0.202 -5.299 1.00 0.00 N ATOM 278 CA VAL A 20 0.172 0.052 -5.641 1.00 0.00 C ATOM 279 C VAL A 20 1.048 0.381 -4.432 1.00 0.00 C ATOM 280 O VAL A 20 0.655 1.163 -3.568 1.00 0.00 O ATOM 281 CB VAL A 20 0.613 0.941 -6.829 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.050 0.460 -8.132 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.335 2.442 -6.640 1.00 0.00 C ATOM 0 H VAL A 20 -1.475 1.144 -4.976 1.00 0.00 H new ATOM 0 HA VAL A 20 0.300 -0.989 -5.939 1.00 0.00 H new ATOM 0 HB VAL A 20 1.696 0.833 -6.882 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.269 1.095 -8.959 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.244 -0.571 -8.331 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.134 0.515 -8.030 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.676 2.989 -7.519 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.735 2.600 -6.507 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.867 2.803 -5.760 1.00 0.00 H new ATOM 293 N CYS A 21 2.252 -0.186 -4.388 1.00 0.00 N ATOM 294 CA CYS A 21 3.287 0.187 -3.426 1.00 0.00 C ATOM 295 C CYS A 21 4.134 1.344 -3.986 1.00 0.00 C ATOM 296 O CYS A 21 4.967 1.154 -4.879 1.00 0.00 O ATOM 297 CB CYS A 21 4.141 -1.039 -3.087 1.00 0.00 C ATOM 298 SG CYS A 21 5.332 -0.734 -1.761 1.00 0.00 S ATOM 0 H CYS A 21 2.540 -0.927 -5.028 1.00 0.00 H new ATOM 0 HA CYS A 21 2.826 0.537 -2.502 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.486 -1.861 -2.796 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.676 -1.359 -3.981 1.00 0.00 H new ATOM 303 N GLY A 22 3.896 2.558 -3.479 1.00 0.00 N ATOM 304 CA GLY A 22 4.595 3.789 -3.878 1.00 0.00 C ATOM 305 C GLY A 22 6.062 3.864 -3.407 1.00 0.00 C ATOM 306 O GLY A 22 6.491 3.044 -2.588 1.00 0.00 O ATOM 0 H GLY A 22 3.192 2.718 -2.759 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.569 3.872 -4.965 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.053 4.647 -3.480 1.00 0.00 H new ATOM 310 N PRO A 23 6.838 4.855 -3.899 1.00 0.00 N ATOM 311 CA PRO A 23 8.273 4.993 -3.622 1.00 0.00 C ATOM 312 C PRO A 23 8.580 5.395 -2.169 1.00 0.00 C ATOM 313 O PRO A 23 9.681 5.137 -1.683 1.00 0.00 O ATOM 314 CB PRO A 23 8.771 6.050 -4.614 1.00 0.00 C ATOM 315 CG PRO A 23 7.540 6.920 -4.860 1.00 0.00 C ATOM 316 CD PRO A 23 6.398 5.905 -4.810 1.00 0.00 C ATOM 0 HA PRO A 23 8.779 4.035 -3.743 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.596 6.630 -4.201 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.132 5.595 -5.537 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.430 7.691 -4.098 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.589 7.428 -5.823 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.478 6.369 -4.456 1.00 0.00 H new ATOM 0 HD3 PRO A 23 6.190 5.501 -5.801 1.00 0.00 H new ATOM 324 N ASN A 24 7.607 5.972 -1.454 1.00 0.00 N ATOM 325 CA ASN A 24 7.660 6.225 -0.005 1.00 0.00 C ATOM 326 C ASN A 24 7.569 4.944 0.863 1.00 0.00 C ATOM 327 O ASN A 24 7.697 5.010 2.091 1.00 0.00 O ATOM 328 CB ASN A 24 6.546 7.229 0.358 1.00 0.00 C ATOM 329 CG ASN A 24 5.120 6.763 0.056 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.870 5.650 -0.394 1.00 0.00 O ATOM 331 ND2 ASN A 24 4.136 7.610 0.296 1.00 0.00 N ATOM 0 H ASN A 24 6.734 6.286 -1.878 1.00 0.00 H new ATOM 0 HA ASN A 24 8.641 6.643 0.222 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.618 7.457 1.421 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.728 8.159 -0.181 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.171 7.338 0.107 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.341 8.537 0.670 1.00 0.00 H new ATOM 338 N GLY A 25 7.325 3.779 0.249 1.00 0.00 N ATOM 339 CA GLY A 25 7.174 2.483 0.920 1.00 0.00 C ATOM 340 C GLY A 25 5.796 2.260 1.546 1.00 0.00 C ATOM 341 O GLY A 25 5.651 1.321 2.326 1.00 0.00 O ATOM 0 H GLY A 25 7.224 3.711 -0.764 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.367 1.688 0.199 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.933 2.398 1.698 1.00 0.00 H new ATOM 345 N PHE A 26 4.802 3.101 1.228 1.00 0.00 N ATOM 346 CA PHE A 26 3.400 2.921 1.613 1.00 0.00 C ATOM 347 C PHE A 26 2.514 2.540 0.415 1.00 0.00 C ATOM 348 O PHE A 26 2.775 2.899 -0.735 1.00 0.00 O ATOM 349 CB PHE A 26 2.845 4.196 2.266 1.00 0.00 C ATOM 350 CG PHE A 26 3.458 4.583 3.598 1.00 0.00 C ATOM 351 CD1 PHE A 26 3.008 3.962 4.779 1.00 0.00 C ATOM 352 CD2 PHE A 26 4.418 5.608 3.675 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.494 4.384 6.030 1.00 0.00 C ATOM 354 CE2 PHE A 26 4.914 6.022 4.925 1.00 0.00 C ATOM 355 CZ PHE A 26 4.449 5.412 6.103 1.00 0.00 C ATOM 0 H PHE A 26 4.958 3.948 0.681 1.00 0.00 H new ATOM 0 HA PHE A 26 3.377 2.101 2.330 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.982 5.025 1.571 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.771 4.071 2.406 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.288 3.159 4.724 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.776 6.079 2.771 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.133 3.918 6.935 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.652 6.809 4.979 1.00 0.00 H new ATOM 0 HZ PHE A 26 4.825 5.733 7.063 1.00 0.00 H new ATOM 365 N CYS A 27 1.414 1.847 0.709 1.00 0.00 N ATOM 366 CA CYS A 27 0.342 1.541 -0.236 1.00 0.00 C ATOM 367 C CYS A 27 -0.528 2.769 -0.562 1.00 0.00 C ATOM 368 O CYS A 27 -0.785 3.615 0.303 1.00 0.00 O ATOM 369 CB CYS A 27 -0.521 0.417 0.347 1.00 0.00 C ATOM 370 SG CYS A 27 0.388 -1.125 0.629 1.00 0.00 S ATOM 0 H CYS A 27 1.240 1.472 1.641 1.00 0.00 H new ATOM 0 HA CYS A 27 0.797 1.226 -1.175 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.951 0.753 1.291 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.352 0.220 -0.330 1.00 0.00 H new ATOM 375 N GLY A 28 -1.015 2.841 -1.804 1.00 0.00 N ATOM 376 CA GLY A 28 -1.939 3.867 -2.312 1.00 0.00 C ATOM 377 C GLY A 28 -2.279 3.695 -3.793 1.00 0.00 C ATOM 378 O GLY A 28 -2.206 2.550 -4.295 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.609 4.714 -4.438 1.00 0.00 O ATOM 0 H GLY A 28 -0.766 2.156 -2.518 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.860 3.837 -1.729 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.497 4.852 -2.160 1.00 0.00 H new TER 383 GLY A 28