USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=14 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 -117:sc= 1.25 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -6.09! C(o=-4.8!,f=-14!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (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 USER MOD Single : A 6 THR OG1 : rot 40:sc= 0.422 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 100:sc= 0.934 USER MOD Single : A 21 THR OG1 : rot 56:sc= -0.0271 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 78:sc= 0.321 USER MOD Single : A 26 SER OG : rot -63:sc= 0.0575 USER MOD Single : A 29 SER OG : rot -49:sc= 0.277 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -120:sc= -1.11 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=-0.00927 X(o=-0.0093,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -18.958 -0.362 8.465 1.00 0.00 N ATOM 2 CA ALA A 1 -19.302 -1.642 7.793 1.00 0.00 C ATOM 3 C ALA A 1 -18.079 -2.249 7.114 1.00 0.00 C ATOM 4 O ALA A 1 -17.731 -1.879 5.993 1.00 0.00 O ATOM 5 CB ALA A 1 -20.413 -1.422 6.779 1.00 0.00 C ATOM 0 H1 ALA A 1 -19.807 0.031 8.919 1.00 0.00 H new ATOM 0 H2 ALA A 1 -18.228 -0.533 9.185 1.00 0.00 H new ATOM 0 H3 ALA A 1 -18.598 0.314 7.761 1.00 0.00 H new ATOM 0 HA ALA A 1 -19.650 -2.342 8.553 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -20.655 -2.368 6.294 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -21.298 -1.037 7.286 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -20.084 -0.703 6.029 1.00 0.00 H new ATOM 13 N MET A 2 -17.430 -3.184 7.801 1.00 0.00 N ATOM 14 CA MET A 2 -16.245 -3.843 7.263 1.00 0.00 C ATOM 15 C MET A 2 -16.572 -4.577 5.967 1.00 0.00 C ATOM 16 O MET A 2 -17.688 -5.062 5.781 1.00 0.00 O ATOM 17 CB MET A 2 -15.673 -4.824 8.288 1.00 0.00 C ATOM 18 CG MET A 2 -15.585 -4.253 9.694 1.00 0.00 C ATOM 19 SD MET A 2 -14.212 -4.942 10.639 1.00 0.00 S ATOM 20 CE MET A 2 -12.852 -3.943 10.039 1.00 0.00 C ATOM 0 H MET A 2 -17.704 -3.502 8.730 1.00 0.00 H new ATOM 0 HA MET A 2 -15.500 -3.077 7.047 1.00 0.00 H new ATOM 0 HB2 MET A 2 -16.294 -5.720 8.307 1.00 0.00 H new ATOM 0 HB3 MET A 2 -14.678 -5.132 7.967 1.00 0.00 H new ATOM 0 HG2 MET A 2 -15.474 -3.170 9.636 1.00 0.00 H new ATOM 0 HG3 MET A 2 -16.519 -4.450 10.221 1.00 0.00 H new ATOM 0 HE1 MET A 2 -11.930 -4.250 10.532 1.00 0.00 H new ATOM 0 HE2 MET A 2 -12.750 -4.077 8.962 1.00 0.00 H new ATOM 0 HE3 MET A 2 -13.048 -2.893 10.257 1.00 0.00 H new ATOM 30 N ASP A 3 -15.591 -4.654 5.073 1.00 0.00 N ATOM 31 CA ASP A 3 -15.774 -5.329 3.794 1.00 0.00 C ATOM 32 C ASP A 3 -14.446 -5.470 3.058 1.00 0.00 C ATOM 33 O ASP A 3 -14.392 -5.383 1.831 1.00 0.00 O ATOM 34 CB ASP A 3 -16.772 -4.560 2.926 1.00 0.00 C ATOM 35 CG ASP A 3 -17.305 -5.396 1.779 1.00 0.00 C ATOM 36 OD1 ASP A 3 -16.643 -5.442 0.721 1.00 0.00 O ATOM 37 OD2 ASP A 3 -18.384 -6.005 1.938 1.00 0.00 O ATOM 0 H ASP A 3 -14.662 -4.257 5.211 1.00 0.00 H new ATOM 0 HA ASP A 3 -16.167 -6.326 3.991 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -17.604 -4.224 3.545 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -16.290 -3.667 2.528 1.00 0.00 H new ATOM 42 N CYS A 4 -13.376 -5.688 3.815 1.00 0.00 N ATOM 43 CA CYS A 4 -12.047 -5.841 3.235 1.00 0.00 C ATOM 44 C CYS A 4 -11.636 -4.584 2.475 1.00 0.00 C ATOM 45 O CYS A 4 -12.367 -3.594 2.449 1.00 0.00 O ATOM 46 CB CYS A 4 -12.012 -7.050 2.299 1.00 0.00 C ATOM 47 SG CYS A 4 -11.671 -8.631 3.141 1.00 0.00 S ATOM 0 H CYS A 4 -13.403 -5.763 4.832 1.00 0.00 H new ATOM 0 HA CYS A 4 -11.340 -5.999 4.049 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.969 -7.124 1.783 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -11.250 -6.884 1.537 1.00 0.00 H new ATOM 52 N THR A 5 -10.461 -4.633 1.859 1.00 0.00 N ATOM 53 CA THR A 5 -9.945 -3.502 1.097 1.00 0.00 C ATOM 54 C THR A 5 -9.365 -3.971 -0.235 1.00 0.00 C ATOM 55 O THR A 5 -8.802 -5.061 -0.327 1.00 0.00 O ATOM 56 CB THR A 5 -8.878 -2.761 1.907 1.00 0.00 C ATOM 57 OG1 THR A 5 -8.821 -3.253 3.234 1.00 0.00 O ATOM 58 CG2 THR A 5 -9.117 -1.269 1.982 1.00 0.00 C ATOM 0 H THR A 5 -9.846 -5.446 1.872 1.00 0.00 H new ATOM 0 HA THR A 5 -10.770 -2.819 0.893 1.00 0.00 H new ATOM 0 HB THR A 5 -7.940 -2.939 1.381 1.00 0.00 H new ATOM 0 HG1 THR A 5 -8.132 -2.767 3.734 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.326 -0.803 2.570 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.117 -0.849 0.976 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.081 -1.078 2.455 1.00 0.00 H new ATOM 66 N THR A 6 -9.506 -3.142 -1.266 1.00 0.00 N ATOM 67 CA THR A 6 -8.995 -3.479 -2.591 1.00 0.00 C ATOM 68 C THR A 6 -8.219 -2.310 -3.191 1.00 0.00 C ATOM 69 O THR A 6 -8.751 -1.209 -3.336 1.00 0.00 O ATOM 70 CB THR A 6 -10.145 -3.872 -3.519 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.061 -2.800 -3.664 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.922 -5.076 -3.033 1.00 0.00 C ATOM 0 H THR A 6 -9.969 -2.235 -1.210 1.00 0.00 H new ATOM 0 HA THR A 6 -8.316 -4.325 -2.485 1.00 0.00 H new ATOM 0 HB THR A 6 -9.675 -4.123 -4.470 1.00 0.00 H new ATOM 0 HG1 THR A 6 -10.568 -1.955 -3.727 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.723 -5.301 -3.737 1.00 0.00 H new ATOM 0 HG22 THR A 6 -10.254 -5.934 -2.957 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.350 -4.862 -2.054 1.00 0.00 H new ATOM 80 N GLY A 7 -6.958 -2.556 -3.537 1.00 0.00 N ATOM 81 CA GLY A 7 -6.131 -1.512 -4.116 1.00 0.00 C ATOM 82 C GLY A 7 -4.668 -1.908 -4.209 1.00 0.00 C ATOM 83 O GLY A 7 -4.347 -3.095 -4.267 1.00 0.00 O ATOM 0 H GLY A 7 -6.495 -3.458 -3.427 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.502 -1.271 -5.112 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.221 -0.607 -3.515 1.00 0.00 H new ATOM 87 N PRO A 8 -3.750 -0.924 -4.234 1.00 0.00 N ATOM 88 CA PRO A 8 -2.314 -1.183 -4.332 1.00 0.00 C ATOM 89 C PRO A 8 -1.672 -1.514 -2.984 1.00 0.00 C ATOM 90 O PRO A 8 -0.901 -2.467 -2.874 1.00 0.00 O ATOM 91 CB PRO A 8 -1.772 0.138 -4.874 1.00 0.00 C ATOM 92 CG PRO A 8 -2.693 1.176 -4.329 1.00 0.00 C ATOM 93 CD PRO A 8 -4.046 0.521 -4.182 1.00 0.00 C ATOM 0 HA PRO A 8 -2.096 -2.050 -4.955 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.746 0.309 -4.548 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.766 0.146 -5.964 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.335 1.545 -3.368 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.749 2.034 -4.999 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.523 0.797 -3.242 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.723 0.819 -4.983 1.00 0.00 H new ATOM 101 N CYS A 9 -1.987 -0.720 -1.965 1.00 0.00 N ATOM 102 CA CYS A 9 -1.432 -0.930 -0.630 1.00 0.00 C ATOM 103 C CYS A 9 -1.899 -2.256 -0.039 1.00 0.00 C ATOM 104 O CYS A 9 -1.093 -3.044 0.455 1.00 0.00 O ATOM 105 CB CYS A 9 -1.825 0.226 0.296 1.00 0.00 C ATOM 106 SG CYS A 9 -0.420 1.010 1.152 1.00 0.00 S ATOM 0 H CYS A 9 -2.623 0.074 -2.037 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.346 -0.963 -0.720 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.348 0.983 -0.289 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.529 -0.144 1.041 1.00 0.00 H new ATOM 111 N CYS A 10 -3.204 -2.495 -0.090 1.00 0.00 N ATOM 112 CA CYS A 10 -3.775 -3.725 0.444 1.00 0.00 C ATOM 113 C CYS A 10 -3.616 -4.875 -0.544 1.00 0.00 C ATOM 114 O CYS A 10 -3.841 -4.714 -1.743 1.00 0.00 O ATOM 115 CB CYS A 10 -5.252 -3.521 0.786 1.00 0.00 C ATOM 116 SG CYS A 10 -6.326 -3.248 -0.660 1.00 0.00 S ATOM 0 H CYS A 10 -3.886 -1.854 -0.495 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.234 -3.982 1.355 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.611 -4.394 1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.343 -2.667 1.458 1.00 0.00 H new ATOM 121 N ARG A 11 -3.222 -6.036 -0.030 1.00 0.00 N ATOM 122 CA ARG A 11 -3.027 -7.216 -0.863 1.00 0.00 C ATOM 123 C ARG A 11 -4.300 -7.560 -1.634 1.00 0.00 C ATOM 124 O ARG A 11 -4.417 -7.256 -2.821 1.00 0.00 O ATOM 125 CB ARG A 11 -2.590 -8.406 -0.004 1.00 0.00 C ATOM 126 CG ARG A 11 -2.421 -9.698 -0.788 1.00 0.00 C ATOM 127 CD ARG A 11 -1.608 -10.720 -0.011 1.00 0.00 C ATOM 128 NE ARG A 11 -0.868 -11.617 -0.894 1.00 0.00 N ATOM 129 CZ ARG A 11 0.106 -12.426 -0.483 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.461 -12.452 0.796 1.00 0.00 N ATOM 131 NH2 ARG A 11 0.728 -13.211 -1.353 1.00 0.00 N ATOM 0 H ARG A 11 -3.031 -6.184 0.961 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.242 -6.994 -1.586 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.647 -8.162 0.485 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.326 -8.564 0.784 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.401 -10.113 -1.022 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.929 -9.487 -1.738 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.910 -10.203 0.648 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.273 -11.305 0.625 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.112 -11.624 -1.884 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.013 -11.850 1.469 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.208 -13.074 1.105 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.460 -13.195 -2.337 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.474 -13.831 -1.038 1.00 0.00 H new ATOM 145 N GLN A 12 -5.248 -8.200 -0.956 1.00 0.00 N ATOM 146 CA GLN A 12 -6.504 -8.585 -1.590 1.00 0.00 C ATOM 147 C GLN A 12 -7.679 -8.522 -0.615 1.00 0.00 C ATOM 148 O GLN A 12 -8.775 -8.986 -0.929 1.00 0.00 O ATOM 149 CB GLN A 12 -6.389 -9.999 -2.156 1.00 0.00 C ATOM 150 CG GLN A 12 -7.217 -10.224 -3.410 1.00 0.00 C ATOM 151 CD GLN A 12 -6.739 -11.414 -4.219 1.00 0.00 C ATOM 152 OE1 GLN A 12 -5.600 -11.444 -4.687 1.00 0.00 O ATOM 153 NE2 GLN A 12 -7.609 -12.402 -4.388 1.00 0.00 N ATOM 0 H GLN A 12 -5.171 -8.462 0.027 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.696 -7.874 -2.394 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.343 -10.207 -2.380 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.700 -10.713 -1.393 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -8.260 -10.375 -3.130 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.180 -9.329 -4.031 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.542 -12.335 -3.982 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.344 -13.229 -4.924 1.00 0.00 H new ATOM 162 N CYS A 13 -7.456 -7.951 0.565 1.00 0.00 N ATOM 163 CA CYS A 13 -8.514 -7.845 1.563 1.00 0.00 C ATOM 164 C CYS A 13 -8.104 -6.946 2.727 1.00 0.00 C ATOM 165 O CYS A 13 -8.921 -6.188 3.249 1.00 0.00 O ATOM 166 CB CYS A 13 -8.892 -9.235 2.082 1.00 0.00 C ATOM 167 SG CYS A 13 -10.626 -9.698 1.767 1.00 0.00 S ATOM 0 H CYS A 13 -6.560 -7.558 0.852 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.379 -7.391 1.080 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.239 -9.975 1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.706 -9.274 3.155 1.00 0.00 H new ATOM 172 N LYS A 14 -6.842 -7.035 3.139 1.00 0.00 N ATOM 173 CA LYS A 14 -6.351 -6.226 4.248 1.00 0.00 C ATOM 174 C LYS A 14 -5.099 -5.453 3.851 1.00 0.00 C ATOM 175 O LYS A 14 -4.265 -5.947 3.093 1.00 0.00 O ATOM 176 CB LYS A 14 -6.054 -7.111 5.459 1.00 0.00 C ATOM 177 CG LYS A 14 -7.260 -7.342 6.354 1.00 0.00 C ATOM 178 CD LYS A 14 -7.982 -8.631 5.994 1.00 0.00 C ATOM 179 CE LYS A 14 -8.769 -9.176 7.175 1.00 0.00 C ATOM 180 NZ LYS A 14 -9.506 -10.422 6.823 1.00 0.00 N ATOM 0 H LYS A 14 -6.146 -7.655 2.724 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.129 -5.509 4.510 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.680 -8.074 5.112 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.258 -6.653 6.047 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.940 -7.382 7.395 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.948 -6.501 6.264 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.657 -8.450 5.158 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.257 -9.375 5.663 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.089 -9.378 8.003 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.476 -8.421 7.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.030 -10.762 7.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.173 -10.224 6.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.830 -11.151 6.518 1.00 0.00 H new ATOM 194 N LEU A 15 -4.973 -4.238 4.376 1.00 0.00 N ATOM 195 CA LEU A 15 -3.820 -3.394 4.084 1.00 0.00 C ATOM 196 C LEU A 15 -2.521 -4.143 4.361 1.00 0.00 C ATOM 197 O LEU A 15 -2.339 -4.711 5.438 1.00 0.00 O ATOM 198 CB LEU A 15 -3.874 -2.117 4.925 1.00 0.00 C ATOM 199 CG LEU A 15 -4.291 -2.323 6.385 1.00 0.00 C ATOM 200 CD1 LEU A 15 -3.135 -2.012 7.323 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.500 -1.462 6.723 1.00 0.00 C ATOM 0 H LEU A 15 -5.655 -3.816 5.006 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.850 -3.127 3.028 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.892 -1.645 4.906 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.571 -1.421 4.458 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.566 -3.369 6.517 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.452 -2.165 8.355 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.297 -2.673 7.100 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.826 -0.976 7.188 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.781 -1.622 7.764 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.252 -0.411 6.571 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.334 -1.735 6.076 1.00 0.00 H new ATOM 213 N LYS A 16 -1.621 -4.144 3.384 1.00 0.00 N ATOM 214 CA LYS A 16 -0.344 -4.828 3.531 1.00 0.00 C ATOM 215 C LYS A 16 0.442 -4.251 4.705 1.00 0.00 C ATOM 216 O LYS A 16 0.231 -3.104 5.097 1.00 0.00 O ATOM 217 CB LYS A 16 0.475 -4.710 2.244 1.00 0.00 C ATOM 218 CG LYS A 16 -0.061 -5.558 1.102 1.00 0.00 C ATOM 219 CD LYS A 16 0.793 -5.414 -0.149 1.00 0.00 C ATOM 220 CE LYS A 16 -0.060 -5.160 -1.382 1.00 0.00 C ATOM 221 NZ LYS A 16 0.400 -5.961 -2.551 1.00 0.00 N ATOM 0 H LYS A 16 -1.752 -3.680 2.485 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.541 -5.882 3.728 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.496 -3.666 1.931 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.505 -5.002 2.450 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.089 -6.604 1.406 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.087 -5.264 0.879 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.497 -4.592 -0.017 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.383 -6.319 -0.294 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.099 -5.404 -1.161 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.028 -4.100 -1.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.207 -5.759 -3.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.383 -5.710 -2.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.346 -6.974 -2.321 1.00 0.00 H new ATOM 235 N PRO A 17 1.364 -5.038 5.283 1.00 0.00 N ATOM 236 CA PRO A 17 2.180 -4.593 6.418 1.00 0.00 C ATOM 237 C PRO A 17 3.032 -3.376 6.076 1.00 0.00 C ATOM 238 O PRO A 17 3.710 -3.350 5.049 1.00 0.00 O ATOM 239 CB PRO A 17 3.075 -5.802 6.723 1.00 0.00 C ATOM 240 CG PRO A 17 3.039 -6.637 5.488 1.00 0.00 C ATOM 241 CD PRO A 17 1.684 -6.416 4.880 1.00 0.00 C ATOM 0 HA PRO A 17 1.562 -4.284 7.261 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.093 -5.489 6.957 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.706 -6.358 7.585 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.829 -6.345 4.796 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.194 -7.690 5.724 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.705 -6.525 3.796 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.951 -7.128 5.258 1.00 0.00 H new ATOM 249 N ALA A 18 2.994 -2.367 6.945 1.00 0.00 N ATOM 250 CA ALA A 18 3.765 -1.144 6.739 1.00 0.00 C ATOM 251 C ALA A 18 5.202 -1.460 6.334 1.00 0.00 C ATOM 252 O ALA A 18 5.683 -2.574 6.539 1.00 0.00 O ATOM 253 CB ALA A 18 3.745 -0.291 7.998 1.00 0.00 C ATOM 0 H ALA A 18 2.437 -2.373 7.799 1.00 0.00 H new ATOM 0 HA ALA A 18 3.302 -0.585 5.926 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.323 0.618 7.831 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.716 -0.027 8.242 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.181 -0.852 8.825 1.00 0.00 H new ATOM 259 N GLY A 19 5.878 -0.477 5.750 1.00 0.00 N ATOM 260 CA GLY A 19 7.248 -0.680 5.319 1.00 0.00 C ATOM 261 C GLY A 19 7.343 -1.569 4.093 1.00 0.00 C ATOM 262 O GLY A 19 8.435 -1.976 3.696 1.00 0.00 O ATOM 0 H GLY A 19 5.503 0.454 5.568 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.704 0.286 5.100 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.820 -1.126 6.133 1.00 0.00 H new ATOM 266 N THR A 20 6.195 -1.869 3.488 1.00 0.00 N ATOM 267 CA THR A 20 6.152 -2.711 2.300 1.00 0.00 C ATOM 268 C THR A 20 5.693 -1.903 1.092 1.00 0.00 C ATOM 269 O THR A 20 4.589 -1.359 1.084 1.00 0.00 O ATOM 270 CB THR A 20 5.213 -3.898 2.524 1.00 0.00 C ATOM 271 OG1 THR A 20 5.635 -4.667 3.637 1.00 0.00 O ATOM 272 CG2 THR A 20 5.123 -4.828 1.333 1.00 0.00 C ATOM 0 H THR A 20 5.283 -1.540 3.804 1.00 0.00 H new ATOM 0 HA THR A 20 7.157 -3.088 2.108 1.00 0.00 H new ATOM 0 HB THR A 20 4.230 -3.458 2.694 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.098 -4.429 4.422 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.441 -5.647 1.561 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.753 -4.277 0.468 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.111 -5.231 1.110 1.00 0.00 H new ATOM 280 N THR A 21 6.549 -1.822 0.077 1.00 0.00 N ATOM 281 CA THR A 21 6.233 -1.071 -1.135 1.00 0.00 C ATOM 282 C THR A 21 4.816 -1.368 -1.618 1.00 0.00 C ATOM 283 O THR A 21 4.501 -2.496 -1.998 1.00 0.00 O ATOM 284 CB THR A 21 7.243 -1.390 -2.236 1.00 0.00 C ATOM 285 OG1 THR A 21 6.864 -0.784 -3.460 1.00 0.00 O ATOM 286 CG2 THR A 21 7.400 -2.871 -2.483 1.00 0.00 C ATOM 0 H THR A 21 7.467 -2.267 0.069 1.00 0.00 H new ATOM 0 HA THR A 21 6.292 -0.009 -0.895 1.00 0.00 H new ATOM 0 HB THR A 21 8.194 -0.992 -1.882 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.753 0.181 -3.327 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.131 -3.032 -3.276 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.742 -3.358 -1.570 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.441 -3.294 -2.782 1.00 0.00 H new ATOM 294 N CYS A 22 3.965 -0.346 -1.595 1.00 0.00 N ATOM 295 CA CYS A 22 2.578 -0.494 -2.024 1.00 0.00 C ATOM 296 C CYS A 22 2.416 -0.149 -3.498 1.00 0.00 C ATOM 297 O CYS A 22 1.381 0.374 -3.910 1.00 0.00 O ATOM 298 CB CYS A 22 1.658 0.397 -1.186 1.00 0.00 C ATOM 299 SG CYS A 22 2.194 2.136 -1.065 1.00 0.00 S ATOM 0 H CYS A 22 4.212 0.594 -1.284 1.00 0.00 H new ATOM 0 HA CYS A 22 2.299 -1.538 -1.879 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.656 0.368 -1.614 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.587 -0.019 -0.181 1.00 0.00 H new ATOM 304 N TRP A 23 3.438 -0.442 -4.293 1.00 0.00 N ATOM 305 CA TRP A 23 3.387 -0.153 -5.717 1.00 0.00 C ATOM 306 C TRP A 23 4.640 -0.641 -6.431 1.00 0.00 C ATOM 307 O TRP A 23 4.599 -1.607 -7.193 1.00 0.00 O ATOM 308 CB TRP A 23 3.210 1.350 -5.942 1.00 0.00 C ATOM 309 CG TRP A 23 2.194 1.678 -6.990 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.585 0.806 -7.842 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.672 2.972 -7.299 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.714 1.478 -8.662 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.750 2.810 -8.348 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.896 4.251 -6.790 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.053 3.880 -8.895 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.204 5.315 -7.335 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.292 5.123 -8.378 1.00 0.00 C ATOM 0 H TRP A 23 4.305 -0.876 -3.977 1.00 0.00 H new ATOM 0 HA TRP A 23 2.533 -0.686 -6.135 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.916 1.818 -5.003 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.169 1.783 -6.228 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.762 -0.259 -7.868 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.135 1.054 -9.387 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.598 4.407 -5.984 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.652 3.735 -9.700 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.370 6.310 -6.950 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.234 5.974 -8.783 1.00 0.00 H new ATOM 328 N LYS A 24 5.748 0.042 -6.187 1.00 0.00 N ATOM 329 CA LYS A 24 7.016 -0.308 -6.812 1.00 0.00 C ATOM 330 C LYS A 24 6.948 -0.086 -8.319 1.00 0.00 C ATOM 331 O LYS A 24 7.640 -0.752 -9.089 1.00 0.00 O ATOM 332 CB LYS A 24 7.374 -1.764 -6.511 1.00 0.00 C ATOM 333 CG LYS A 24 8.805 -2.128 -6.874 1.00 0.00 C ATOM 334 CD LYS A 24 9.711 -2.110 -5.653 1.00 0.00 C ATOM 335 CE LYS A 24 11.135 -1.726 -6.022 1.00 0.00 C ATOM 336 NZ LYS A 24 11.792 -0.932 -4.948 1.00 0.00 N ATOM 0 H LYS A 24 5.795 0.844 -5.559 1.00 0.00 H new ATOM 0 HA LYS A 24 7.792 0.337 -6.399 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.218 -1.956 -5.449 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.693 -2.417 -7.056 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.825 -3.118 -7.329 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.182 -1.427 -7.619 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.321 -1.404 -4.920 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.708 -3.093 -5.182 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.716 -2.628 -6.214 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.127 -1.149 -6.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.761 -0.690 -5.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.252 -0.059 -4.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.823 -1.492 -4.072 1.00 0.00 H new ATOM 350 N THR A 25 6.106 0.860 -8.734 1.00 0.00 N ATOM 351 CA THR A 25 5.943 1.178 -10.149 1.00 0.00 C ATOM 352 C THR A 25 7.298 1.466 -10.795 1.00 0.00 C ATOM 353 O THR A 25 8.235 1.901 -10.125 1.00 0.00 O ATOM 354 CB THR A 25 4.993 2.375 -10.312 1.00 0.00 C ATOM 355 OG1 THR A 25 3.651 1.975 -10.098 1.00 0.00 O ATOM 356 CG2 THR A 25 5.058 3.028 -11.677 1.00 0.00 C ATOM 0 H THR A 25 5.526 1.419 -8.108 1.00 0.00 H new ATOM 0 HA THR A 25 5.506 0.317 -10.655 1.00 0.00 H new ATOM 0 HB THR A 25 5.323 3.101 -9.569 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.486 1.884 -9.136 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.359 3.864 -11.714 1.00 0.00 H new ATOM 0 HG22 THR A 25 6.069 3.392 -11.858 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.792 2.299 -12.442 1.00 0.00 H new ATOM 364 N SER A 26 7.398 1.213 -12.097 1.00 0.00 N ATOM 365 CA SER A 26 8.641 1.439 -12.830 1.00 0.00 C ATOM 366 C SER A 26 8.842 2.922 -13.127 1.00 0.00 C ATOM 367 O SER A 26 9.014 3.317 -14.280 1.00 0.00 O ATOM 368 CB SER A 26 8.637 0.639 -14.135 1.00 0.00 C ATOM 369 OG SER A 26 9.931 0.600 -14.712 1.00 0.00 O ATOM 0 H SER A 26 6.633 0.851 -12.667 1.00 0.00 H new ATOM 0 HA SER A 26 9.468 1.101 -12.205 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.290 -0.376 -13.942 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.935 1.087 -14.838 1.00 0.00 H new ATOM 0 HG SER A 26 10.209 1.508 -14.953 1.00 0.00 H new ATOM 375 N VAL A 27 8.823 3.734 -12.073 1.00 0.00 N ATOM 376 CA VAL A 27 9.004 5.179 -12.195 1.00 0.00 C ATOM 377 C VAL A 27 8.615 5.879 -10.897 1.00 0.00 C ATOM 378 O VAL A 27 9.157 6.931 -10.559 1.00 0.00 O ATOM 379 CB VAL A 27 8.163 5.772 -13.349 1.00 0.00 C ATOM 380 CG1 VAL A 27 6.694 5.421 -13.176 1.00 0.00 C ATOM 381 CG2 VAL A 27 8.350 7.281 -13.431 1.00 0.00 C ATOM 0 H VAL A 27 8.683 3.412 -11.115 1.00 0.00 H new ATOM 0 HA VAL A 27 10.059 5.346 -12.410 1.00 0.00 H new ATOM 0 HB VAL A 27 8.511 5.335 -14.285 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.119 5.847 -13.998 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.577 4.337 -13.175 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.332 5.826 -12.231 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.750 7.678 -14.249 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.033 7.738 -12.494 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.401 7.508 -13.609 1.00 0.00 H new ATOM 391 N SER A 28 7.664 5.290 -10.179 1.00 0.00 N ATOM 392 CA SER A 28 7.189 5.858 -8.925 1.00 0.00 C ATOM 393 C SER A 28 7.742 5.100 -7.722 1.00 0.00 C ATOM 394 O SER A 28 8.626 5.589 -7.018 1.00 0.00 O ATOM 395 CB SER A 28 5.659 5.845 -8.894 1.00 0.00 C ATOM 396 OG SER A 28 5.144 7.142 -8.646 1.00 0.00 O ATOM 0 H SER A 28 7.207 4.418 -10.446 1.00 0.00 H new ATOM 0 HA SER A 28 7.546 6.886 -8.865 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.276 5.473 -9.844 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.313 5.159 -8.121 1.00 0.00 H new ATOM 0 HG SER A 28 4.646 7.140 -7.802 1.00 0.00 H new ATOM 402 N SER A 29 7.205 3.910 -7.486 1.00 0.00 N ATOM 403 CA SER A 29 7.629 3.085 -6.359 1.00 0.00 C ATOM 404 C SER A 29 7.317 3.788 -5.044 1.00 0.00 C ATOM 405 O SER A 29 7.829 4.873 -4.770 1.00 0.00 O ATOM 406 CB SER A 29 9.123 2.770 -6.449 1.00 0.00 C ATOM 407 OG SER A 29 9.599 2.923 -7.775 1.00 0.00 O ATOM 0 H SER A 29 6.473 3.492 -8.061 1.00 0.00 H new ATOM 0 HA SER A 29 7.078 2.145 -6.396 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.678 3.430 -5.782 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.304 1.750 -6.110 1.00 0.00 H new ATOM 0 HG SER A 29 9.009 2.442 -8.392 1.00 0.00 H new ATOM 413 N HIS A 30 6.454 3.171 -4.243 1.00 0.00 N ATOM 414 CA HIS A 30 6.050 3.746 -2.968 1.00 0.00 C ATOM 415 C HIS A 30 6.180 2.726 -1.840 1.00 0.00 C ATOM 416 O HIS A 30 6.849 1.705 -1.996 1.00 0.00 O ATOM 417 CB HIS A 30 4.609 4.248 -3.075 1.00 0.00 C ATOM 418 CG HIS A 30 4.414 5.234 -4.184 1.00 0.00 C ATOM 419 ND1 HIS A 30 3.847 6.477 -3.998 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.716 5.154 -5.501 1.00 0.00 C ATOM 421 CE1 HIS A 30 3.810 7.117 -5.154 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.330 6.337 -6.081 1.00 0.00 N ATOM 0 H HIS A 30 6.022 2.272 -4.456 1.00 0.00 H new ATOM 0 HA HIS A 30 6.709 4.582 -2.733 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.945 3.398 -3.231 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.320 4.710 -2.131 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.509 6.845 -3.109 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.175 4.315 -6.003 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.420 8.111 -5.312 1.00 0.00 H new ATOM 431 N TYR A 31 5.545 3.008 -0.704 1.00 0.00 N ATOM 432 CA TYR A 31 5.600 2.109 0.445 1.00 0.00 C ATOM 433 C TYR A 31 4.333 2.204 1.286 1.00 0.00 C ATOM 434 O TYR A 31 3.827 3.295 1.546 1.00 0.00 O ATOM 435 CB TYR A 31 6.827 2.421 1.304 1.00 0.00 C ATOM 436 CG TYR A 31 8.042 1.604 0.931 1.00 0.00 C ATOM 437 CD1 TYR A 31 9.095 2.170 0.224 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.133 0.263 1.280 1.00 0.00 C ATOM 439 CE1 TYR A 31 10.205 1.423 -0.123 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.239 -0.491 0.938 1.00 0.00 C ATOM 441 CZ TYR A 31 10.272 0.093 0.236 1.00 0.00 C ATOM 442 OH TYR A 31 11.375 -0.654 -0.107 1.00 0.00 O ATOM 0 H TYR A 31 4.988 3.850 -0.556 1.00 0.00 H new ATOM 0 HA TYR A 31 5.678 1.089 0.068 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.067 3.480 1.210 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.584 2.241 2.351 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.046 3.211 -0.059 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.325 -0.199 1.828 1.00 0.00 H new ATOM 0 HE1 TYR A 31 11.016 1.878 -0.672 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.294 -1.532 1.219 1.00 0.00 H new ATOM 0 HH TYR A 31 11.265 -1.571 0.222 1.00 0.00 H new ATOM 452 N CYS A 32 3.825 1.048 1.708 1.00 0.00 N ATOM 453 CA CYS A 32 2.616 0.996 2.520 1.00 0.00 C ATOM 454 C CYS A 32 2.927 1.319 3.976 1.00 0.00 C ATOM 455 O CYS A 32 3.991 0.969 4.487 1.00 0.00 O ATOM 456 CB CYS A 32 1.966 -0.386 2.419 1.00 0.00 C ATOM 457 SG CYS A 32 0.146 -0.369 2.532 1.00 0.00 S ATOM 0 H CYS A 32 4.233 0.137 1.500 1.00 0.00 H new ATOM 0 HA CYS A 32 1.920 1.744 2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.255 -0.842 1.472 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.362 -1.020 3.213 1.00 0.00 H new ATOM 462 N THR A 33 1.989 1.983 4.639 1.00 0.00 N ATOM 463 CA THR A 33 2.157 2.350 6.039 1.00 0.00 C ATOM 464 C THR A 33 1.369 1.406 6.943 1.00 0.00 C ATOM 465 O THR A 33 1.127 1.710 8.111 1.00 0.00 O ATOM 466 CB THR A 33 1.701 3.793 6.272 1.00 0.00 C ATOM 467 OG1 THR A 33 0.295 3.856 6.431 1.00 0.00 O ATOM 468 CG2 THR A 33 2.077 4.734 5.147 1.00 0.00 C ATOM 0 H THR A 33 1.103 2.279 4.229 1.00 0.00 H new ATOM 0 HA THR A 33 3.216 2.268 6.285 1.00 0.00 H new ATOM 0 HB THR A 33 2.217 4.113 7.177 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.087 4.430 5.735 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.723 5.738 5.379 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.161 4.749 5.032 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.618 4.393 4.219 1.00 0.00 H new ATOM 476 N GLY A 34 0.968 0.259 6.395 1.00 0.00 N ATOM 477 CA GLY A 34 0.208 -0.709 7.168 1.00 0.00 C ATOM 478 C GLY A 34 -0.937 -0.075 7.936 1.00 0.00 C ATOM 479 O GLY A 34 -1.105 -0.324 9.130 1.00 0.00 O ATOM 0 H GLY A 34 1.156 -0.016 5.431 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.188 -1.473 6.498 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.875 -1.213 7.868 1.00 0.00 H new ATOM 483 N ARG A 35 -1.724 0.750 7.251 1.00 0.00 N ATOM 484 CA ARG A 35 -2.854 1.424 7.882 1.00 0.00 C ATOM 485 C ARG A 35 -4.082 1.417 6.978 1.00 0.00 C ATOM 486 O ARG A 35 -5.198 1.166 7.432 1.00 0.00 O ATOM 487 CB ARG A 35 -2.480 2.863 8.241 1.00 0.00 C ATOM 488 CG ARG A 35 -1.798 2.996 9.593 1.00 0.00 C ATOM 489 CD ARG A 35 -1.968 4.392 10.171 1.00 0.00 C ATOM 490 NE ARG A 35 -0.714 5.141 10.171 1.00 0.00 N ATOM 491 CZ ARG A 35 -0.215 5.753 9.099 1.00 0.00 C ATOM 492 NH1 ARG A 35 -0.860 5.708 7.939 1.00 0.00 N ATOM 493 NH2 ARG A 35 0.932 6.413 9.186 1.00 0.00 N ATOM 0 H ARG A 35 -1.601 0.967 6.262 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.100 0.878 8.793 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.820 3.261 7.470 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.382 3.476 8.236 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.213 2.262 10.284 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.736 2.771 9.489 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.715 4.935 9.592 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.346 4.319 11.191 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.190 5.199 11.044 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.743 5.203 7.866 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.472 6.179 7.121 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.432 6.452 10.074 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.314 6.882 8.365 1.00 0.00 H new ATOM 507 N SER A 36 -3.872 1.701 5.698 1.00 0.00 N ATOM 508 CA SER A 36 -4.966 1.733 4.734 1.00 0.00 C ATOM 509 C SER A 36 -4.541 1.136 3.396 1.00 0.00 C ATOM 510 O SER A 36 -3.350 1.005 3.113 1.00 0.00 O ATOM 511 CB SER A 36 -5.447 3.171 4.531 1.00 0.00 C ATOM 512 OG SER A 36 -4.463 3.951 3.874 1.00 0.00 O ATOM 0 H SER A 36 -2.955 1.912 5.304 1.00 0.00 H new ATOM 0 HA SER A 36 -5.782 1.131 5.133 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.366 3.171 3.945 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.685 3.618 5.496 1.00 0.00 H new ATOM 0 HG SER A 36 -4.796 4.865 3.755 1.00 0.00 H new ATOM 518 N CYS A 37 -5.524 0.778 2.574 1.00 0.00 N ATOM 519 CA CYS A 37 -5.255 0.197 1.263 1.00 0.00 C ATOM 520 C CYS A 37 -4.849 1.272 0.254 1.00 0.00 C ATOM 521 O CYS A 37 -4.422 0.959 -0.858 1.00 0.00 O ATOM 522 CB CYS A 37 -6.490 -0.553 0.757 1.00 0.00 C ATOM 523 SG CYS A 37 -6.311 -1.234 -0.924 1.00 0.00 S ATOM 0 H CYS A 37 -6.515 0.880 2.794 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.425 -0.502 1.368 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.714 -1.368 1.445 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.345 0.123 0.774 1.00 0.00 H new ATOM 528 N GLU A 38 -4.988 2.537 0.640 1.00 0.00 N ATOM 529 CA GLU A 38 -4.636 3.644 -0.241 1.00 0.00 C ATOM 530 C GLU A 38 -3.135 3.918 -0.209 1.00 0.00 C ATOM 531 O GLU A 38 -2.628 4.536 0.726 1.00 0.00 O ATOM 532 CB GLU A 38 -5.404 4.905 0.161 1.00 0.00 C ATOM 533 CG GLU A 38 -5.429 5.973 -0.921 1.00 0.00 C ATOM 534 CD GLU A 38 -4.427 7.082 -0.668 1.00 0.00 C ATOM 535 OE1 GLU A 38 -4.169 7.391 0.514 1.00 0.00 O ATOM 536 OE2 GLU A 38 -3.899 7.641 -1.653 1.00 0.00 O ATOM 0 H GLU A 38 -5.341 2.820 1.554 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.911 3.364 -1.258 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.428 4.631 0.414 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.954 5.323 1.062 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.219 5.512 -1.886 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.430 6.400 -0.982 1.00 0.00 H new ATOM 543 N CYS A 39 -2.431 3.458 -1.239 1.00 0.00 N ATOM 544 CA CYS A 39 -0.989 3.659 -1.329 1.00 0.00 C ATOM 545 C CYS A 39 -0.667 5.142 -1.525 1.00 0.00 C ATOM 546 O CYS A 39 -1.132 5.760 -2.483 1.00 0.00 O ATOM 547 CB CYS A 39 -0.410 2.839 -2.487 1.00 0.00 C ATOM 548 SG CYS A 39 1.391 3.023 -2.708 1.00 0.00 S ATOM 0 H CYS A 39 -2.835 2.944 -2.022 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.535 3.323 -0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.638 1.786 -2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.910 3.132 -3.410 1.00 0.00 H new ATOM 553 N PRO A 40 0.131 5.740 -0.619 1.00 0.00 N ATOM 554 CA PRO A 40 0.500 7.156 -0.708 1.00 0.00 C ATOM 555 C PRO A 40 1.127 7.508 -2.053 1.00 0.00 C ATOM 556 O PRO A 40 1.549 6.627 -2.803 1.00 0.00 O ATOM 557 CB PRO A 40 1.517 7.350 0.427 1.00 0.00 C ATOM 558 CG PRO A 40 1.916 5.974 0.844 1.00 0.00 C ATOM 559 CD PRO A 40 0.734 5.095 0.556 1.00 0.00 C ATOM 0 HA PRO A 40 -0.373 7.803 -0.620 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.380 7.923 0.087 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.077 7.900 1.259 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.795 5.639 0.293 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.174 5.947 1.903 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.034 4.069 0.345 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.042 5.058 1.397 1.00 0.00 H new ATOM 567 N SER A 41 1.183 8.802 -2.352 1.00 0.00 N ATOM 568 CA SER A 41 1.756 9.272 -3.608 1.00 0.00 C ATOM 569 C SER A 41 3.206 9.709 -3.420 1.00 0.00 C ATOM 570 O SER A 41 3.699 10.582 -4.134 1.00 0.00 O ATOM 571 CB SER A 41 0.931 10.434 -4.165 1.00 0.00 C ATOM 572 OG SER A 41 -0.448 10.256 -3.895 1.00 0.00 O ATOM 0 H SER A 41 0.839 9.543 -1.742 1.00 0.00 H new ATOM 0 HA SER A 41 1.735 8.445 -4.317 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.273 11.371 -3.725 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.087 10.512 -5.241 1.00 0.00 H new ATOM 0 HG SER A 41 -0.953 11.013 -4.260 1.00 0.00 H new ATOM 578 N TYR A 42 3.886 9.094 -2.457 1.00 0.00 N ATOM 579 CA TYR A 42 5.280 9.420 -2.181 1.00 0.00 C ATOM 580 C TYR A 42 6.027 8.199 -1.645 1.00 0.00 C ATOM 581 O TYR A 42 5.464 7.395 -0.902 1.00 0.00 O ATOM 582 CB TYR A 42 5.369 10.574 -1.179 1.00 0.00 C ATOM 583 CG TYR A 42 4.962 10.195 0.228 1.00 0.00 C ATOM 584 CD1 TYR A 42 5.827 9.490 1.055 1.00 0.00 C ATOM 585 CD2 TYR A 42 3.713 10.542 0.729 1.00 0.00 C ATOM 586 CE1 TYR A 42 5.460 9.141 2.340 1.00 0.00 C ATOM 587 CE2 TYR A 42 3.339 10.198 2.014 1.00 0.00 C ATOM 588 CZ TYR A 42 4.216 9.497 2.815 1.00 0.00 C ATOM 589 OH TYR A 42 3.847 9.152 4.095 1.00 0.00 O ATOM 0 H TYR A 42 3.495 8.369 -1.856 1.00 0.00 H new ATOM 0 HA TYR A 42 5.749 9.728 -3.116 1.00 0.00 H new ATOM 0 HB2 TYR A 42 6.392 10.950 -1.162 1.00 0.00 H new ATOM 0 HB3 TYR A 42 4.735 11.391 -1.523 1.00 0.00 H new ATOM 0 HD1 TYR A 42 6.803 9.210 0.687 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.023 11.090 0.104 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.144 8.592 2.970 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.365 10.477 2.389 1.00 0.00 H new ATOM 0 HH TYR A 42 2.941 9.479 4.274 1.00 0.00 H new ATOM 599 N PRO A 43 7.309 8.042 -2.018 1.00 0.00 N ATOM 600 CA PRO A 43 8.128 6.912 -1.570 1.00 0.00 C ATOM 601 C PRO A 43 8.591 7.067 -0.126 1.00 0.00 C ATOM 602 O PRO A 43 8.880 8.174 0.329 1.00 0.00 O ATOM 603 CB PRO A 43 9.321 6.953 -2.523 1.00 0.00 C ATOM 604 CG PRO A 43 9.460 8.391 -2.883 1.00 0.00 C ATOM 605 CD PRO A 43 8.063 8.952 -2.904 1.00 0.00 C ATOM 0 HA PRO A 43 7.578 5.971 -1.589 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.224 6.574 -2.045 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.146 6.338 -3.406 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.080 8.916 -2.157 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.941 8.505 -3.855 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.038 9.979 -2.539 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.650 8.962 -3.913 1.00 0.00 H new ATOM 613 N GLY A 44 8.658 5.951 0.592 1.00 0.00 N ATOM 614 CA GLY A 44 9.087 5.984 1.978 1.00 0.00 C ATOM 615 C GLY A 44 10.486 6.546 2.139 1.00 0.00 C ATOM 616 O GLY A 44 10.786 7.205 3.135 1.00 0.00 O ATOM 0 H GLY A 44 8.423 5.024 0.239 1.00 0.00 H new ATOM 0 HA2 GLY A 44 8.388 6.587 2.557 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.055 4.975 2.389 1.00 0.00 H new ATOM 620 N ASN A 45 11.343 6.285 1.158 1.00 0.00 N ATOM 621 CA ASN A 45 12.718 6.769 1.195 1.00 0.00 C ATOM 622 C ASN A 45 12.853 8.084 0.434 1.00 0.00 C ATOM 623 O ASN A 45 13.308 8.107 -0.709 1.00 0.00 O ATOM 624 CB ASN A 45 13.665 5.724 0.603 1.00 0.00 C ATOM 625 CG ASN A 45 15.064 5.818 1.180 1.00 0.00 C ATOM 626 OD1 ASN A 45 16.004 6.224 0.496 1.00 0.00 O ATOM 627 ND2 ASN A 45 15.209 5.443 2.446 1.00 0.00 N ATOM 0 H ASN A 45 11.110 5.741 0.327 1.00 0.00 H new ATOM 0 HA ASN A 45 12.987 6.944 2.237 1.00 0.00 H new ATOM 0 HB2 ASN A 45 13.264 4.728 0.790 1.00 0.00 H new ATOM 0 HB3 ASN A 45 13.712 5.851 -0.479 1.00 0.00 H new ATOM 0 HD21 ASN A 45 16.127 5.485 2.888 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.402 5.113 2.976 1.00 0.00 H new ATOM 634 N GLY A 46 12.454 9.177 1.076 1.00 0.00 N ATOM 635 CA GLY A 46 12.538 10.480 0.445 1.00 0.00 C ATOM 636 C GLY A 46 11.324 11.342 0.728 1.00 0.00 C ATOM 637 O GLY A 46 10.335 11.242 -0.030 1.00 0.00 O ATOM 638 OXT GLY A 46 11.360 12.116 1.707 1.00 0.00 O ATOM 0 H GLY A 46 12.074 9.183 2.022 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.433 10.993 0.796 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.646 10.352 -0.632 1.00 0.00 H new TER 642 GLY A 46