USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 214 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 12 LYS NZ :NH3+ 127:sc= 0.893 (180deg=0.642) USER MOD Set 1.2: A 14 SER OG : rot -100:sc= 0.805 USER MOD Single : A 1 ARG N :NH3+ 164:sc= -0.146 (180deg=-0.551) USER MOD Single : A 8 MET CE :methyl -168:sc= -0.0238 (180deg=-0.297) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS :FLIP no HD1:sc= -0.0395 F(o=-2.2!,f=-0.039) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.892 7.742 -9.608 1.00 0.00 N ATOM 2 CA ARG A 1 4.283 6.306 -9.698 1.00 0.00 C ATOM 3 C ARG A 1 5.446 6.007 -8.750 1.00 0.00 C ATOM 4 O ARG A 1 6.070 4.963 -8.818 1.00 0.00 O ATOM 5 CB ARG A 1 4.685 5.941 -11.140 1.00 0.00 C ATOM 6 CG ARG A 1 5.892 6.764 -11.619 1.00 0.00 C ATOM 7 CD ARG A 1 6.166 6.447 -13.093 1.00 0.00 C ATOM 8 NE ARG A 1 5.006 6.916 -13.903 1.00 0.00 N ATOM 9 CZ ARG A 1 5.004 6.735 -15.196 1.00 0.00 C ATOM 10 NH1 ARG A 1 5.778 7.476 -15.940 1.00 0.00 N ATOM 11 NH2 ARG A 1 4.216 5.827 -15.703 1.00 0.00 N ATOM 0 H1 ARG A 1 3.304 7.994 -10.428 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.352 7.901 -8.733 1.00 0.00 H new ATOM 0 H3 ARG A 1 4.747 8.335 -9.600 1.00 0.00 H new ATOM 0 HA ARG A 1 3.422 5.704 -9.408 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.924 4.879 -11.193 1.00 0.00 H new ATOM 0 HB3 ARG A 1 3.840 6.111 -11.808 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.694 7.829 -11.495 1.00 0.00 H new ATOM 0 HG3 ARG A 1 6.769 6.530 -11.015 1.00 0.00 H new ATOM 0 HD2 ARG A 1 7.081 6.939 -13.422 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.314 5.376 -13.229 1.00 0.00 H new ATOM 0 HE ARG A 1 4.217 7.376 -13.449 1.00 0.00 H new ATOM 0 HH11 ARG A 1 6.373 8.184 -15.510 1.00 0.00 H new ATOM 0 HH12 ARG A 1 5.788 7.347 -16.952 1.00 0.00 H new ATOM 0 HH21 ARG A 1 3.616 5.274 -15.092 1.00 0.00 H new ATOM 0 HH22 ARG A 1 4.200 5.671 -16.711 1.00 0.00 H new ATOM 27 N VAL A 2 5.683 6.903 -7.825 1.00 0.00 N ATOM 28 CA VAL A 2 6.808 6.677 -6.860 1.00 0.00 C ATOM 29 C VAL A 2 6.304 5.719 -5.786 1.00 0.00 C ATOM 30 O VAL A 2 5.584 6.116 -4.888 1.00 0.00 O ATOM 31 CB VAL A 2 7.255 8.011 -6.219 1.00 0.00 C ATOM 32 CG1 VAL A 2 8.376 7.741 -5.200 1.00 0.00 C ATOM 33 CG2 VAL A 2 7.818 8.961 -7.293 1.00 0.00 C ATOM 0 H VAL A 2 5.158 7.768 -7.695 1.00 0.00 H new ATOM 0 HA VAL A 2 7.670 6.257 -7.378 1.00 0.00 H new ATOM 0 HB VAL A 2 6.390 8.464 -5.736 1.00 0.00 H new ATOM 0 HG11 VAL A 2 8.691 8.681 -4.748 1.00 0.00 H new ATOM 0 HG12 VAL A 2 8.008 7.071 -4.423 1.00 0.00 H new ATOM 0 HG13 VAL A 2 9.224 7.279 -5.706 1.00 0.00 H new ATOM 0 HG21 VAL A 2 8.128 9.896 -6.826 1.00 0.00 H new ATOM 0 HG22 VAL A 2 8.676 8.495 -7.777 1.00 0.00 H new ATOM 0 HG23 VAL A 2 7.048 9.166 -8.037 1.00 0.00 H new ATOM 43 N CYS A 3 6.625 4.453 -5.946 1.00 0.00 N ATOM 44 CA CYS A 3 6.181 3.428 -4.937 1.00 0.00 C ATOM 45 C CYS A 3 7.160 2.252 -4.752 1.00 0.00 C ATOM 46 O CYS A 3 7.079 1.291 -5.494 1.00 0.00 O ATOM 47 CB CYS A 3 4.864 2.803 -5.456 1.00 0.00 C ATOM 48 SG CYS A 3 4.115 1.519 -4.422 1.00 0.00 S ATOM 0 H CYS A 3 7.171 4.086 -6.725 1.00 0.00 H new ATOM 0 HA CYS A 3 6.096 3.951 -3.984 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.135 3.603 -5.587 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.053 2.379 -6.442 1.00 0.00 H new ATOM 53 N PRO A 4 8.111 2.335 -3.843 1.00 0.00 N ATOM 54 CA PRO A 4 9.044 1.193 -3.649 1.00 0.00 C ATOM 55 C PRO A 4 8.260 -0.026 -3.138 1.00 0.00 C ATOM 56 O PRO A 4 7.285 0.119 -2.429 1.00 0.00 O ATOM 57 CB PRO A 4 10.075 1.721 -2.623 1.00 0.00 C ATOM 58 CG PRO A 4 9.967 3.263 -2.664 1.00 0.00 C ATOM 59 CD PRO A 4 8.519 3.572 -3.117 1.00 0.00 C ATOM 0 HA PRO A 4 9.540 0.860 -4.561 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.861 1.341 -1.624 1.00 0.00 H new ATOM 0 HB3 PRO A 4 11.083 1.394 -2.879 1.00 0.00 H new ATOM 0 HG2 PRO A 4 10.171 3.696 -1.685 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.693 3.688 -3.358 1.00 0.00 H new ATOM 0 HD2 PRO A 4 7.867 3.772 -2.267 1.00 0.00 H new ATOM 0 HD3 PRO A 4 8.479 4.449 -3.763 1.00 0.00 H new ATOM 67 N ARG A 5 8.714 -1.206 -3.480 1.00 0.00 N ATOM 68 CA ARG A 5 8.004 -2.453 -3.021 1.00 0.00 C ATOM 69 C ARG A 5 8.503 -2.837 -1.619 1.00 0.00 C ATOM 70 O ARG A 5 9.652 -3.201 -1.474 1.00 0.00 O ATOM 71 CB ARG A 5 8.276 -3.654 -3.968 1.00 0.00 C ATOM 72 CG ARG A 5 7.765 -3.344 -5.385 1.00 0.00 C ATOM 73 CD ARG A 5 7.848 -4.603 -6.259 1.00 0.00 C ATOM 74 NE ARG A 5 9.211 -5.193 -6.128 1.00 0.00 N ATOM 75 CZ ARG A 5 9.519 -6.261 -6.813 1.00 0.00 C ATOM 76 NH1 ARG A 5 9.180 -6.326 -8.071 1.00 0.00 N ATOM 77 NH2 ARG A 5 10.154 -7.230 -6.213 1.00 0.00 N ATOM 0 H ARG A 5 9.542 -1.366 -4.055 1.00 0.00 H new ATOM 0 HA ARG A 5 6.935 -2.238 -3.019 1.00 0.00 H new ATOM 0 HB2 ARG A 5 9.345 -3.867 -3.998 1.00 0.00 H new ATOM 0 HB3 ARG A 5 7.783 -4.547 -3.584 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.735 -2.990 -5.340 1.00 0.00 H new ATOM 0 HG3 ARG A 5 8.358 -2.544 -5.828 1.00 0.00 H new ATOM 0 HD2 ARG A 5 7.093 -5.326 -5.951 1.00 0.00 H new ATOM 0 HD3 ARG A 5 7.644 -4.353 -7.300 1.00 0.00 H new ATOM 0 HE ARG A 5 9.898 -4.765 -5.507 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.682 -5.549 -8.506 1.00 0.00 H new ATOM 0 HH12 ARG A 5 9.413 -7.153 -8.620 1.00 0.00 H new ATOM 0 HH21 ARG A 5 10.400 -7.145 -5.227 1.00 0.00 H new ATOM 0 HH22 ARG A 5 10.404 -8.073 -6.730 1.00 0.00 H new ATOM 91 N ILE A 6 7.669 -2.742 -0.595 1.00 0.00 N ATOM 92 CA ILE A 6 8.106 -3.099 0.800 1.00 0.00 C ATOM 93 C ILE A 6 6.986 -3.909 1.473 1.00 0.00 C ATOM 94 O ILE A 6 6.026 -3.354 1.967 1.00 0.00 O ATOM 95 CB ILE A 6 8.347 -1.791 1.580 1.00 0.00 C ATOM 96 CG1 ILE A 6 9.254 -0.835 0.774 1.00 0.00 C ATOM 97 CG2 ILE A 6 9.001 -2.104 2.943 1.00 0.00 C ATOM 98 CD1 ILE A 6 9.591 0.433 1.586 1.00 0.00 C ATOM 0 H ILE A 6 6.701 -2.431 -0.671 1.00 0.00 H new ATOM 0 HA ILE A 6 9.021 -3.691 0.782 1.00 0.00 H new ATOM 0 HB ILE A 6 7.385 -1.305 1.743 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.175 -1.349 0.499 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.756 -0.554 -0.154 1.00 0.00 H new ATOM 0 HG21 ILE A 6 9.168 -1.175 3.488 1.00 0.00 H new ATOM 0 HG22 ILE A 6 8.343 -2.751 3.522 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.955 -2.607 2.782 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.231 1.086 0.992 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.670 0.959 1.839 1.00 0.00 H new ATOM 0 HD13 ILE A 6 10.111 0.151 2.502 1.00 0.00 H new ATOM 110 N LEU A 7 7.160 -5.210 1.453 1.00 0.00 N ATOM 111 CA LEU A 7 6.177 -6.178 2.069 1.00 0.00 C ATOM 112 C LEU A 7 5.485 -5.608 3.317 1.00 0.00 C ATOM 113 O LEU A 7 6.095 -5.572 4.369 1.00 0.00 O ATOM 114 CB LEU A 7 6.987 -7.427 2.484 1.00 0.00 C ATOM 115 CG LEU A 7 6.160 -8.653 2.955 1.00 0.00 C ATOM 116 CD1 LEU A 7 5.482 -8.440 4.327 1.00 0.00 C ATOM 117 CD2 LEU A 7 5.127 -9.093 1.900 1.00 0.00 C ATOM 0 H LEU A 7 7.967 -5.661 1.022 1.00 0.00 H new ATOM 0 HA LEU A 7 5.395 -6.398 1.342 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.603 -7.733 1.638 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.667 -7.143 3.287 1.00 0.00 H new ATOM 0 HG LEU A 7 6.883 -9.459 3.081 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.920 -9.334 4.598 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.243 -8.247 5.083 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.804 -7.589 4.269 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.571 -9.954 2.272 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.437 -8.273 1.703 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.641 -9.364 0.978 1.00 0.00 H new ATOM 129 N MET A 8 4.260 -5.124 3.216 1.00 0.00 N ATOM 130 CA MET A 8 3.574 -4.577 4.437 1.00 0.00 C ATOM 131 C MET A 8 2.044 -4.715 4.254 1.00 0.00 C ATOM 132 O MET A 8 1.541 -4.453 3.172 1.00 0.00 O ATOM 133 CB MET A 8 4.059 -3.110 4.686 1.00 0.00 C ATOM 134 CG MET A 8 3.064 -2.023 4.245 1.00 0.00 C ATOM 135 SD MET A 8 3.659 -0.314 4.252 1.00 0.00 S ATOM 136 CE MET A 8 4.033 -0.205 6.019 1.00 0.00 C ATOM 0 H MET A 8 3.715 -5.085 2.354 1.00 0.00 H new ATOM 0 HA MET A 8 3.833 -5.140 5.334 1.00 0.00 H new ATOM 0 HB2 MET A 8 4.266 -2.985 5.749 1.00 0.00 H new ATOM 0 HB3 MET A 8 5.000 -2.958 4.158 1.00 0.00 H new ATOM 0 HG2 MET A 8 2.728 -2.261 3.236 1.00 0.00 H new ATOM 0 HG3 MET A 8 2.190 -2.080 4.894 1.00 0.00 H new ATOM 0 HE1 MET A 8 4.216 0.835 6.289 1.00 0.00 H new ATOM 0 HE2 MET A 8 3.189 -0.586 6.594 1.00 0.00 H new ATOM 0 HE3 MET A 8 4.920 -0.798 6.240 1.00 0.00 H new ATOM 146 N GLU A 9 1.319 -5.099 5.291 1.00 0.00 N ATOM 147 CA GLU A 9 -0.174 -5.251 5.135 1.00 0.00 C ATOM 148 C GLU A 9 -0.775 -3.843 5.071 1.00 0.00 C ATOM 149 O GLU A 9 -0.119 -2.906 5.478 1.00 0.00 O ATOM 150 CB GLU A 9 -0.820 -6.001 6.337 1.00 0.00 C ATOM 151 CG GLU A 9 -0.445 -7.498 6.336 1.00 0.00 C ATOM 152 CD GLU A 9 -1.133 -8.244 5.188 1.00 0.00 C ATOM 153 OE1 GLU A 9 -2.171 -7.769 4.759 1.00 0.00 O ATOM 154 OE2 GLU A 9 -0.588 -9.270 4.821 1.00 0.00 O ATOM 0 H GLU A 9 1.687 -5.309 6.219 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.371 -5.832 4.234 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.493 -5.543 7.271 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.904 -5.896 6.293 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.636 -7.604 6.245 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.731 -7.947 7.287 1.00 0.00 H new ATOM 161 N CYS A 10 -1.970 -3.684 4.535 1.00 0.00 N ATOM 162 CA CYS A 10 -2.580 -2.315 4.463 1.00 0.00 C ATOM 163 C CYS A 10 -4.103 -2.360 4.640 1.00 0.00 C ATOM 164 O CYS A 10 -4.757 -3.212 4.069 1.00 0.00 O ATOM 165 CB CYS A 10 -2.289 -1.774 3.066 1.00 0.00 C ATOM 166 SG CYS A 10 -2.958 -2.702 1.661 1.00 0.00 S ATOM 0 H CYS A 10 -2.541 -4.436 4.149 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.162 -1.695 5.257 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.673 -0.756 3.012 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.207 -1.713 2.946 1.00 0.00 H new ATOM 171 N LYS A 11 -4.650 -1.453 5.428 1.00 0.00 N ATOM 172 CA LYS A 11 -6.138 -1.416 5.659 1.00 0.00 C ATOM 173 C LYS A 11 -6.782 -0.398 4.702 1.00 0.00 C ATOM 174 O LYS A 11 -7.957 -0.477 4.409 1.00 0.00 O ATOM 175 CB LYS A 11 -6.430 -1.006 7.126 1.00 0.00 C ATOM 176 CG LYS A 11 -7.898 -1.309 7.520 1.00 0.00 C ATOM 177 CD LYS A 11 -8.086 -2.775 7.954 1.00 0.00 C ATOM 178 CE LYS A 11 -9.520 -2.991 8.450 1.00 0.00 C ATOM 179 NZ LYS A 11 -9.678 -4.374 8.981 1.00 0.00 N ATOM 0 H LYS A 11 -4.125 -0.733 5.924 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.556 -2.405 5.472 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.755 -1.540 7.795 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.230 0.058 7.254 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.199 -0.648 8.333 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.552 -1.094 6.675 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.877 -3.441 7.117 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.377 -3.024 8.744 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.756 -2.266 9.228 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.224 -2.824 7.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.654 -4.509 9.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.472 -5.061 8.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.019 -4.519 9.772 1.00 0.00 H new ATOM 193 N LYS A 12 -5.990 0.535 4.234 1.00 0.00 N ATOM 194 CA LYS A 12 -6.492 1.577 3.292 1.00 0.00 C ATOM 195 C LYS A 12 -5.294 2.292 2.653 1.00 0.00 C ATOM 196 O LYS A 12 -4.206 2.268 3.195 1.00 0.00 O ATOM 197 CB LYS A 12 -7.400 2.567 4.045 1.00 0.00 C ATOM 198 CG LYS A 12 -6.786 2.966 5.392 1.00 0.00 C ATOM 199 CD LYS A 12 -7.729 3.943 6.104 1.00 0.00 C ATOM 200 CE LYS A 12 -7.181 4.247 7.500 1.00 0.00 C ATOM 201 NZ LYS A 12 -5.849 4.908 7.406 1.00 0.00 N ATOM 0 H LYS A 12 -5.001 0.618 4.470 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.084 1.116 2.501 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.557 3.457 3.436 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.379 2.116 4.208 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.625 2.082 6.009 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.811 3.429 5.238 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.820 4.864 5.528 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.728 3.513 6.178 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.876 4.892 8.037 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.095 3.323 8.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.859 5.790 7.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.118 4.272 7.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.638 5.124 6.411 1.00 0.00 H new ATOM 215 N ASP A 13 -5.509 2.937 1.533 1.00 0.00 N ATOM 216 CA ASP A 13 -4.380 3.641 0.859 1.00 0.00 C ATOM 217 C ASP A 13 -3.493 4.478 1.796 1.00 0.00 C ATOM 218 O ASP A 13 -2.285 4.448 1.653 1.00 0.00 O ATOM 219 CB ASP A 13 -4.931 4.490 -0.297 1.00 0.00 C ATOM 220 CG ASP A 13 -5.600 3.578 -1.332 1.00 0.00 C ATOM 221 OD1 ASP A 13 -6.158 2.584 -0.898 1.00 0.00 O ATOM 222 OD2 ASP A 13 -5.514 3.930 -2.496 1.00 0.00 O ATOM 0 H ASP A 13 -6.411 3.005 1.061 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.713 2.868 0.477 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.651 5.216 0.082 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.124 5.055 -0.763 1.00 0.00 H new ATOM 227 N SER A 14 -4.065 5.178 2.743 1.00 0.00 N ATOM 228 CA SER A 14 -3.198 5.994 3.652 1.00 0.00 C ATOM 229 C SER A 14 -2.120 5.158 4.364 1.00 0.00 C ATOM 230 O SER A 14 -0.985 5.581 4.458 1.00 0.00 O ATOM 231 CB SER A 14 -4.075 6.697 4.696 1.00 0.00 C ATOM 232 OG SER A 14 -4.877 5.659 5.235 1.00 0.00 O ATOM 0 H SER A 14 -5.068 5.222 2.925 1.00 0.00 H new ATOM 0 HA SER A 14 -2.677 6.723 3.031 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.470 7.174 5.467 1.00 0.00 H new ATOM 0 HB3 SER A 14 -4.686 7.477 4.242 1.00 0.00 H new ATOM 0 HG SER A 14 -5.765 5.684 4.822 1.00 0.00 H new ATOM 238 N ASP A 15 -2.476 4.001 4.853 1.00 0.00 N ATOM 239 CA ASP A 15 -1.483 3.142 5.563 1.00 0.00 C ATOM 240 C ASP A 15 -0.155 2.983 4.814 1.00 0.00 C ATOM 241 O ASP A 15 0.884 2.879 5.438 1.00 0.00 O ATOM 242 CB ASP A 15 -2.106 1.752 5.742 1.00 0.00 C ATOM 243 CG ASP A 15 -3.394 1.847 6.570 1.00 0.00 C ATOM 244 OD1 ASP A 15 -3.925 2.942 6.644 1.00 0.00 O ATOM 245 OD2 ASP A 15 -3.772 0.810 7.087 1.00 0.00 O ATOM 0 H ASP A 15 -3.417 3.611 4.791 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.253 3.628 6.511 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.324 1.316 4.767 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.396 1.089 6.236 1.00 0.00 H new ATOM 250 N CYS A 16 -0.188 2.986 3.505 1.00 0.00 N ATOM 251 CA CYS A 16 1.084 2.821 2.723 1.00 0.00 C ATOM 252 C CYS A 16 1.858 4.148 2.572 1.00 0.00 C ATOM 253 O CYS A 16 1.298 5.212 2.710 1.00 0.00 O ATOM 254 CB CYS A 16 0.706 2.265 1.343 1.00 0.00 C ATOM 255 SG CYS A 16 -0.318 0.780 1.333 1.00 0.00 S ATOM 0 H CYS A 16 -1.033 3.095 2.944 1.00 0.00 H new ATOM 0 HA CYS A 16 1.747 2.140 3.257 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.182 3.046 0.791 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.625 2.051 0.797 1.00 0.00 H new ATOM 260 N LEU A 17 3.133 4.048 2.266 1.00 0.00 N ATOM 261 CA LEU A 17 4.026 5.244 2.086 1.00 0.00 C ATOM 262 C LEU A 17 4.075 5.687 0.614 1.00 0.00 C ATOM 263 O LEU A 17 3.576 4.992 -0.257 1.00 0.00 O ATOM 264 CB LEU A 17 5.423 4.755 2.523 1.00 0.00 C ATOM 265 CG LEU A 17 5.436 4.178 3.969 1.00 0.00 C ATOM 266 CD1 LEU A 17 6.665 3.283 4.182 1.00 0.00 C ATOM 267 CD2 LEU A 17 5.478 5.301 5.016 1.00 0.00 C ATOM 0 H LEU A 17 3.608 3.156 2.129 1.00 0.00 H new ATOM 0 HA LEU A 17 3.670 6.099 2.661 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.769 3.989 1.828 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.129 5.584 2.461 1.00 0.00 H new ATOM 0 HG LEU A 17 4.521 3.599 4.090 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.657 2.889 5.198 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.640 2.456 3.472 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.572 3.867 4.027 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.486 4.866 6.016 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.378 5.899 4.873 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.599 5.936 4.904 1.00 0.00 H new ATOM 279 N ALA A 18 4.572 6.875 0.370 1.00 0.00 N ATOM 280 CA ALA A 18 4.658 7.355 -1.035 1.00 0.00 C ATOM 281 C ALA A 18 3.281 7.255 -1.751 1.00 0.00 C ATOM 282 O ALA A 18 2.268 7.228 -1.073 1.00 0.00 O ATOM 283 CB ALA A 18 5.776 6.505 -1.672 1.00 0.00 C ATOM 0 H ALA A 18 4.917 7.524 1.078 1.00 0.00 H new ATOM 0 HA ALA A 18 4.904 8.414 -1.115 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.905 6.796 -2.714 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.709 6.667 -1.132 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.505 5.450 -1.621 1.00 0.00 H new ATOM 289 N GLU A 19 3.207 7.256 -3.073 1.00 0.00 N ATOM 290 CA GLU A 19 1.872 7.162 -3.749 1.00 0.00 C ATOM 291 C GLU A 19 1.448 5.689 -3.874 1.00 0.00 C ATOM 292 O GLU A 19 0.633 5.360 -4.709 1.00 0.00 O ATOM 293 CB GLU A 19 2.040 7.744 -5.165 1.00 0.00 C ATOM 294 CG GLU A 19 2.130 9.273 -5.117 1.00 0.00 C ATOM 295 CD GLU A 19 3.376 9.715 -4.348 1.00 0.00 C ATOM 296 OE1 GLU A 19 4.383 9.050 -4.515 1.00 0.00 O ATOM 297 OE2 GLU A 19 3.247 10.701 -3.642 1.00 0.00 O ATOM 0 H GLU A 19 4.008 7.317 -3.701 1.00 0.00 H new ATOM 0 HA GLU A 19 1.118 7.701 -3.176 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.940 7.336 -5.626 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.198 7.444 -5.789 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.161 9.673 -6.131 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.238 9.680 -4.640 1.00 0.00 H new ATOM 304 N CYS A 20 1.986 4.830 -3.044 1.00 0.00 N ATOM 305 CA CYS A 20 1.593 3.386 -3.148 1.00 0.00 C ATOM 306 C CYS A 20 0.089 3.272 -2.840 1.00 0.00 C ATOM 307 O CYS A 20 -0.456 4.206 -2.284 1.00 0.00 O ATOM 308 CB CYS A 20 2.427 2.550 -2.149 1.00 0.00 C ATOM 309 SG CYS A 20 4.174 2.297 -2.558 1.00 0.00 S ATOM 0 H CYS A 20 2.664 5.055 -2.316 1.00 0.00 H new ATOM 0 HA CYS A 20 1.786 3.005 -4.151 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.373 3.033 -1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.956 1.572 -2.048 1.00 0.00 H new ATOM 314 N VAL A 21 -0.569 2.172 -3.179 1.00 0.00 N ATOM 315 CA VAL A 21 -2.036 2.027 -2.894 1.00 0.00 C ATOM 316 C VAL A 21 -2.282 0.646 -2.294 1.00 0.00 C ATOM 317 O VAL A 21 -1.454 -0.234 -2.414 1.00 0.00 O ATOM 318 CB VAL A 21 -2.883 2.218 -4.169 1.00 0.00 C ATOM 319 CG1 VAL A 21 -2.711 3.667 -4.636 1.00 0.00 C ATOM 320 CG2 VAL A 21 -2.507 1.256 -5.310 1.00 0.00 C ATOM 0 H VAL A 21 -0.144 1.369 -3.643 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.338 2.802 -2.189 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.919 1.993 -3.918 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.300 3.831 -5.538 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.051 4.345 -3.853 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.659 3.858 -4.850 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.144 1.449 -6.173 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.464 1.410 -5.587 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.646 0.227 -4.979 1.00 0.00 H new ATOM 330 N CYS A 22 -3.424 0.465 -1.674 1.00 0.00 N ATOM 331 CA CYS A 22 -3.745 -0.860 -1.043 1.00 0.00 C ATOM 332 C CYS A 22 -4.531 -1.718 -2.043 1.00 0.00 C ATOM 333 O CYS A 22 -5.539 -1.260 -2.543 1.00 0.00 O ATOM 334 CB CYS A 22 -4.600 -0.608 0.215 1.00 0.00 C ATOM 335 SG CYS A 22 -4.826 -1.984 1.370 1.00 0.00 S ATOM 0 H CYS A 22 -4.149 1.176 -1.576 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.829 -1.382 -0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.152 0.220 0.764 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.587 -0.278 -0.111 1.00 0.00 H new ATOM 340 N LEU A 23 -4.098 -2.934 -2.321 1.00 0.00 N ATOM 341 CA LEU A 23 -4.827 -3.808 -3.297 1.00 0.00 C ATOM 342 C LEU A 23 -5.694 -4.816 -2.536 1.00 0.00 C ATOM 343 O LEU A 23 -5.650 -4.890 -1.324 1.00 0.00 O ATOM 344 CB LEU A 23 -3.783 -4.542 -4.166 1.00 0.00 C ATOM 345 CG LEU A 23 -2.798 -3.575 -4.885 1.00 0.00 C ATOM 346 CD1 LEU A 23 -1.577 -4.377 -5.379 1.00 0.00 C ATOM 347 CD2 LEU A 23 -3.448 -2.880 -6.102 1.00 0.00 C ATOM 0 H LEU A 23 -3.266 -3.356 -1.909 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.477 -3.208 -3.934 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.215 -5.229 -3.538 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.300 -5.145 -4.912 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.507 -2.807 -4.168 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.882 -3.707 -5.884 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.079 -4.843 -4.528 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.906 -5.149 -6.074 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.723 -2.215 -6.572 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.770 -3.633 -6.822 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.311 -2.301 -5.772 1.00 0.00 H new ATOM 359 N GLU A 24 -6.465 -5.578 -3.271 1.00 0.00 N ATOM 360 CA GLU A 24 -7.368 -6.594 -2.613 1.00 0.00 C ATOM 361 C GLU A 24 -6.620 -7.676 -1.813 1.00 0.00 C ATOM 362 O GLU A 24 -7.104 -8.077 -0.773 1.00 0.00 O ATOM 363 CB GLU A 24 -8.338 -7.252 -3.645 1.00 0.00 C ATOM 364 CG GLU A 24 -9.492 -7.955 -2.911 1.00 0.00 C ATOM 365 CD GLU A 24 -10.421 -6.931 -2.250 1.00 0.00 C ATOM 366 OE1 GLU A 24 -11.241 -6.394 -2.976 1.00 0.00 O ATOM 367 OE2 GLU A 24 -10.258 -6.743 -1.055 1.00 0.00 O ATOM 0 H GLU A 24 -6.514 -5.548 -4.289 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.950 -6.026 -1.887 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.734 -6.492 -4.319 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.795 -7.971 -4.259 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.058 -8.565 -3.615 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.091 -8.630 -2.155 1.00 0.00 H new ATOM 374 N HIS A 25 -5.487 -8.149 -2.268 1.00 0.00 N ATOM 375 CA HIS A 25 -4.768 -9.198 -1.482 1.00 0.00 C ATOM 376 C HIS A 25 -4.431 -8.702 -0.078 1.00 0.00 C ATOM 377 O HIS A 25 -3.978 -9.461 0.755 1.00 0.00 O ATOM 378 CB HIS A 25 -3.488 -9.610 -2.220 1.00 0.00 C ATOM 379 CG HIS A 25 -3.947 -10.107 -3.587 1.00 0.00 C ATOM 380 ND1 HIS A 25 -4.549 -9.443 -4.639 1.00 0.00 N flip ATOM 381 CD2 HIS A 25 -4.048 -11.351 -3.881 1.00 0.00 C flip ATOM 382 CE1 HIS A 25 -5.008 -10.319 -5.520 1.00 0.00 C flip ATOM 383 NE2 HIS A 25 -4.672 -11.481 -5.004 1.00 0.00 N flip ATOM 0 H HIS A 25 -5.034 -7.860 -3.135 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.424 -10.063 -1.382 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -2.803 -8.768 -2.318 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.956 -10.391 -1.677 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -3.669 -12.165 -3.281 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -5.534 -10.125 -6.443 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -4.880 -12.380 -5.440 1.00 0.00 H new ATOM 391 N GLY A 26 -4.690 -7.441 0.164 1.00 0.00 N ATOM 392 CA GLY A 26 -4.410 -6.839 1.506 1.00 0.00 C ATOM 393 C GLY A 26 -2.962 -6.368 1.728 1.00 0.00 C ATOM 394 O GLY A 26 -2.533 -6.295 2.863 1.00 0.00 O ATOM 0 H GLY A 26 -5.088 -6.795 -0.518 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.077 -5.989 1.651 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.657 -7.572 2.273 1.00 0.00 H new ATOM 398 N TYR A 27 -2.235 -6.041 0.682 1.00 0.00 N ATOM 399 CA TYR A 27 -0.813 -5.563 0.829 1.00 0.00 C ATOM 400 C TYR A 27 -0.624 -4.312 -0.040 1.00 0.00 C ATOM 401 O TYR A 27 -1.370 -4.105 -0.981 1.00 0.00 O ATOM 402 CB TYR A 27 0.160 -6.647 0.328 1.00 0.00 C ATOM 403 CG TYR A 27 0.079 -7.919 1.215 1.00 0.00 C ATOM 404 CD1 TYR A 27 -0.980 -8.810 0.968 1.00 0.00 C ATOM 405 CD2 TYR A 27 1.091 -8.329 2.127 1.00 0.00 C ATOM 406 CE1 TYR A 27 -1.027 -10.071 1.567 1.00 0.00 C ATOM 407 CE2 TYR A 27 1.036 -9.598 2.718 1.00 0.00 C ATOM 408 CZ TYR A 27 -0.019 -10.475 2.444 1.00 0.00 C ATOM 409 OH TYR A 27 -0.048 -11.732 3.011 1.00 0.00 O ATOM 0 H TYR A 27 -2.569 -6.085 -0.281 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.613 -5.345 1.878 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.076 -6.904 -0.705 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.178 -6.258 0.335 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.775 -8.513 0.300 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.905 -7.660 2.365 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.849 -10.738 1.350 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.820 -9.904 3.395 1.00 0.00 H new ATOM 0 HH TYR A 27 0.731 -11.846 3.595 1.00 0.00 H new ATOM 419 N CYS A 28 0.330 -3.470 0.301 1.00 0.00 N ATOM 420 CA CYS A 28 0.545 -2.236 -0.531 1.00 0.00 C ATOM 421 C CYS A 28 1.160 -2.640 -1.882 1.00 0.00 C ATOM 422 O CYS A 28 1.932 -3.579 -1.909 1.00 0.00 O ATOM 423 CB CYS A 28 1.541 -1.289 0.184 1.00 0.00 C ATOM 424 SG CYS A 28 1.022 -0.656 1.794 1.00 0.00 S ATOM 0 H CYS A 28 0.955 -3.579 1.100 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.412 -1.734 -0.676 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.485 -1.818 0.312 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.737 -0.440 -0.471 1.00 0.00 H new ATOM 429 N GLY A 29 0.843 -1.972 -2.973 1.00 0.00 N ATOM 430 CA GLY A 29 1.463 -2.396 -4.271 1.00 0.00 C ATOM 431 C GLY A 29 0.923 -1.537 -5.418 1.00 0.00 C ATOM 432 O GLY A 29 -0.206 -1.096 -5.278 1.00 0.00 O ATOM 433 OXT GLY A 29 1.671 -1.369 -6.367 1.00 0.00 O ATOM 0 H GLY A 29 0.204 -1.179 -3.020 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.547 -2.300 -4.214 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.246 -3.447 -4.460 1.00 0.00 H new TER 437 GLY A 29