USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 347 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 8 ASN : amide:sc= 0 X(o=0.52,f=0.32) USER MOD Set 1.2: A 11 SER OG : rot -16:sc= 0.525 USER MOD Set 2.1: A 4 THR OG1 : rot -158:sc= 0.618 USER MOD Set 2.2: A 39 GLN : amide:sc= 0.687 K(o=1.3,f=0.68) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -89:sc= 1.34 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -165:sc= 2.33 (180deg=2.02) USER MOD Single : A 18 TYR OH : rot 30:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.0739 K(o=-0.074,f=-1.5!) USER MOD Single : A 28 SER OG : rot 26:sc= 0.734 USER MOD Single : A 38 SER OG : rot -150:sc= -1.36! USER MOD Single : A 43 SER OG : rot 79:sc= 1.25 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 164:sc= 1.3 (180deg=1.21) USER MOD Single : A 62 ASN : amide:sc= -0.108 K(o=-0.11,f=-0.69) USER MOD Single : A 65 ASN : amide:sc= -0.147 K(o=-0.15,f=-0.67) USER MOD ----------------------------------------------------------------- ATOM 14 N ALA A 2 13.906 5.682 3.045 1.00 0.00 N ATOM 15 CA ALA A 2 13.156 5.993 1.843 1.00 0.00 C ATOM 16 C ALA A 2 13.188 4.820 0.872 1.00 0.00 C ATOM 17 O ALA A 2 14.188 4.588 0.190 1.00 0.00 O ATOM 18 CB ALA A 2 13.707 7.251 1.187 1.00 0.00 C ATOM 0 HA ALA A 2 12.118 6.175 2.120 1.00 0.00 H new ATOM 0 HB1 ALA A 2 13.135 7.472 0.286 1.00 0.00 H new ATOM 0 HB2 ALA A 2 13.629 8.088 1.881 1.00 0.00 H new ATOM 0 HB3 ALA A 2 14.753 7.095 0.923 1.00 0.00 H new ATOM 24 N THR A 3 12.101 4.068 0.836 1.00 0.00 N ATOM 25 CA THR A 3 11.977 2.940 -0.070 1.00 0.00 C ATOM 26 C THR A 3 11.349 3.388 -1.385 1.00 0.00 C ATOM 27 O THR A 3 10.400 4.177 -1.388 1.00 0.00 O ATOM 28 CB THR A 3 11.125 1.819 0.553 1.00 0.00 C ATOM 29 OG1 THR A 3 11.179 1.908 1.981 1.00 0.00 O ATOM 30 CG2 THR A 3 11.623 0.453 0.110 1.00 0.00 C ATOM 0 H THR A 3 11.286 4.221 1.429 1.00 0.00 H new ATOM 0 HA THR A 3 12.977 2.550 -0.259 1.00 0.00 H new ATOM 0 HB THR A 3 10.096 1.941 0.215 1.00 0.00 H new ATOM 0 HG1 THR A 3 10.634 1.194 2.374 1.00 0.00 H new ATOM 0 HG21 THR A 3 11.006 -0.323 0.562 1.00 0.00 H new ATOM 0 HG22 THR A 3 11.562 0.378 -0.976 1.00 0.00 H new ATOM 0 HG23 THR A 3 12.658 0.323 0.425 1.00 0.00 H new ATOM 38 N THR A 4 11.889 2.905 -2.496 1.00 0.00 N ATOM 39 CA THR A 4 11.371 3.253 -3.807 1.00 0.00 C ATOM 40 C THR A 4 10.194 2.349 -4.156 1.00 0.00 C ATOM 41 O THR A 4 10.222 1.149 -3.886 1.00 0.00 O ATOM 42 CB THR A 4 12.467 3.140 -4.883 1.00 0.00 C ATOM 43 OG1 THR A 4 13.745 3.442 -4.302 1.00 0.00 O ATOM 44 CG2 THR A 4 12.199 4.095 -6.039 1.00 0.00 C ATOM 0 H THR A 4 12.687 2.270 -2.513 1.00 0.00 H new ATOM 0 HA THR A 4 11.032 4.289 -3.779 1.00 0.00 H new ATOM 0 HB THR A 4 12.464 2.120 -5.269 1.00 0.00 H new ATOM 0 HG1 THR A 4 14.369 3.713 -5.007 1.00 0.00 H new ATOM 0 HG21 THR A 4 12.988 3.995 -6.784 1.00 0.00 H new ATOM 0 HG22 THR A 4 11.238 3.855 -6.494 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.179 5.120 -5.667 1.00 0.00 H new ATOM 52 N ILE A 5 9.159 2.929 -4.737 1.00 0.00 N ATOM 53 CA ILE A 5 7.924 2.203 -4.979 1.00 0.00 C ATOM 54 C ILE A 5 7.750 1.837 -6.447 1.00 0.00 C ATOM 55 O ILE A 5 7.971 2.655 -7.343 1.00 0.00 O ATOM 56 CB ILE A 5 6.700 3.020 -4.525 1.00 0.00 C ATOM 57 CG1 ILE A 5 6.862 3.465 -3.072 1.00 0.00 C ATOM 58 CG2 ILE A 5 5.426 2.209 -4.697 1.00 0.00 C ATOM 59 CD1 ILE A 5 6.332 4.857 -2.807 1.00 0.00 C ATOM 0 H ILE A 5 9.148 3.900 -5.050 1.00 0.00 H new ATOM 0 HA ILE A 5 7.993 1.285 -4.395 1.00 0.00 H new ATOM 0 HB ILE A 5 6.628 3.910 -5.150 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.345 2.758 -2.423 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.918 3.429 -2.804 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.571 2.801 -4.371 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.304 1.942 -5.747 1.00 0.00 H new ATOM 0 HG23 ILE A 5 5.488 1.302 -4.096 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.479 5.108 -1.757 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.866 5.574 -3.430 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.268 4.892 -3.043 1.00 0.00 H new ATOM 71 N GLY A 6 7.366 0.590 -6.672 1.00 0.00 N ATOM 72 CA GLY A 6 6.986 0.135 -7.992 1.00 0.00 C ATOM 73 C GLY A 6 5.749 -0.738 -7.916 1.00 0.00 C ATOM 74 O GLY A 6 5.557 -1.429 -6.915 1.00 0.00 O ATOM 0 H GLY A 6 7.311 -0.127 -5.948 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.794 0.992 -8.638 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.807 -0.425 -8.441 1.00 0.00 H new ATOM 78 N PRO A 7 4.880 -0.709 -8.938 1.00 0.00 N ATOM 79 CA PRO A 7 3.645 -1.507 -8.972 1.00 0.00 C ATOM 80 C PRO A 7 3.884 -2.989 -8.687 1.00 0.00 C ATOM 81 O PRO A 7 3.054 -3.656 -8.066 1.00 0.00 O ATOM 82 CB PRO A 7 3.121 -1.316 -10.405 1.00 0.00 C ATOM 83 CG PRO A 7 4.225 -0.642 -11.154 1.00 0.00 C ATOM 84 CD PRO A 7 5.010 0.123 -10.134 1.00 0.00 C ATOM 0 HA PRO A 7 2.946 -1.183 -8.201 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.867 -2.274 -10.860 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.215 -0.709 -10.413 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.854 -1.373 -11.663 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.827 0.024 -11.920 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.052 0.244 -10.432 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.605 1.123 -9.978 1.00 0.00 H new ATOM 92 N ASN A 8 5.021 -3.504 -9.128 1.00 0.00 N ATOM 93 CA ASN A 8 5.354 -4.903 -8.905 1.00 0.00 C ATOM 94 C ASN A 8 6.347 -5.039 -7.755 1.00 0.00 C ATOM 95 O ASN A 8 7.514 -5.385 -7.958 1.00 0.00 O ATOM 96 CB ASN A 8 5.920 -5.537 -10.177 1.00 0.00 C ATOM 97 CG ASN A 8 5.881 -7.053 -10.135 1.00 0.00 C ATOM 98 OD1 ASN A 8 4.826 -7.656 -9.943 1.00 0.00 O ATOM 99 ND2 ASN A 8 7.033 -7.680 -10.319 1.00 0.00 N ATOM 0 H ASN A 8 5.727 -2.976 -9.641 1.00 0.00 H new ATOM 0 HA ASN A 8 4.439 -5.432 -8.638 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.352 -5.186 -11.038 1.00 0.00 H new ATOM 0 HB3 ASN A 8 6.949 -5.207 -10.317 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.067 -8.699 -10.304 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.886 -7.144 -10.475 1.00 0.00 H new ATOM 106 N THR A 9 5.885 -4.728 -6.553 1.00 0.00 N ATOM 107 CA THR A 9 6.692 -4.891 -5.352 1.00 0.00 C ATOM 108 C THR A 9 6.301 -6.175 -4.631 1.00 0.00 C ATOM 109 O THR A 9 7.112 -7.085 -4.461 1.00 0.00 O ATOM 110 CB THR A 9 6.511 -3.694 -4.403 1.00 0.00 C ATOM 111 OG1 THR A 9 5.321 -2.979 -4.762 1.00 0.00 O ATOM 112 CG2 THR A 9 7.711 -2.764 -4.469 1.00 0.00 C ATOM 0 H THR A 9 4.949 -4.359 -6.383 1.00 0.00 H new ATOM 0 HA THR A 9 7.739 -4.944 -5.651 1.00 0.00 H new ATOM 0 HB THR A 9 6.424 -4.067 -3.382 1.00 0.00 H new ATOM 0 HG1 THR A 9 5.538 -2.297 -5.432 1.00 0.00 H new ATOM 0 HG21 THR A 9 7.559 -1.925 -3.789 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.610 -3.308 -4.179 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.826 -2.390 -5.486 1.00 0.00 H new ATOM 120 N CYS A 10 5.048 -6.233 -4.209 1.00 0.00 N ATOM 121 CA CYS A 10 4.478 -7.443 -3.640 1.00 0.00 C ATOM 122 C CYS A 10 3.352 -7.921 -4.546 1.00 0.00 C ATOM 123 O CYS A 10 2.628 -7.104 -5.116 1.00 0.00 O ATOM 124 CB CYS A 10 3.962 -7.184 -2.220 1.00 0.00 C ATOM 125 SG CYS A 10 5.269 -7.064 -0.953 1.00 0.00 S ATOM 0 H CYS A 10 4.400 -5.446 -4.251 1.00 0.00 H new ATOM 0 HA CYS A 10 5.245 -8.214 -3.572 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.386 -6.259 -2.219 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.277 -7.986 -1.943 1.00 0.00 H new ATOM 130 N SER A 11 3.210 -9.231 -4.701 1.00 0.00 N ATOM 131 CA SER A 11 2.267 -9.780 -5.665 1.00 0.00 C ATOM 132 C SER A 11 1.920 -11.223 -5.323 1.00 0.00 C ATOM 133 O SER A 11 1.692 -12.046 -6.205 1.00 0.00 O ATOM 134 CB SER A 11 2.833 -9.697 -7.089 1.00 0.00 C ATOM 135 OG SER A 11 3.158 -8.359 -7.446 1.00 0.00 O ATOM 0 H SER A 11 3.733 -9.930 -4.174 1.00 0.00 H new ATOM 0 HA SER A 11 1.356 -9.184 -5.617 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.724 -10.321 -7.164 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.104 -10.096 -7.795 1.00 0.00 H new ATOM 0 HG SER A 11 2.725 -7.740 -6.822 1.00 0.00 H new ATOM 141 N ILE A 12 1.901 -11.529 -4.035 1.00 0.00 N ATOM 142 CA ILE A 12 1.415 -12.818 -3.572 1.00 0.00 C ATOM 143 C ILE A 12 -0.101 -12.771 -3.576 1.00 0.00 C ATOM 144 O ILE A 12 -0.769 -13.420 -4.379 1.00 0.00 O ATOM 145 CB ILE A 12 1.905 -13.134 -2.142 1.00 0.00 C ATOM 146 CG1 ILE A 12 3.331 -12.619 -1.931 1.00 0.00 C ATOM 147 CG2 ILE A 12 1.826 -14.625 -1.877 1.00 0.00 C ATOM 148 CD1 ILE A 12 3.487 -11.750 -0.704 1.00 0.00 C ATOM 0 H ILE A 12 2.216 -10.903 -3.294 1.00 0.00 H new ATOM 0 HA ILE A 12 1.795 -13.597 -4.233 1.00 0.00 H new ATOM 0 HB ILE A 12 1.255 -12.622 -1.432 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.007 -13.470 -1.851 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.636 -12.051 -2.809 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.174 -14.834 -0.865 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.794 -14.959 -1.981 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.453 -15.156 -2.593 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.523 -11.422 -0.620 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.837 -10.879 -0.790 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.214 -12.321 0.183 1.00 0.00 H new ATOM 160 N ASP A 13 -0.616 -11.967 -2.669 1.00 0.00 N ATOM 161 CA ASP A 13 -2.011 -11.570 -2.672 1.00 0.00 C ATOM 162 C ASP A 13 -2.106 -10.229 -3.385 1.00 0.00 C ATOM 163 O ASP A 13 -1.146 -9.811 -4.039 1.00 0.00 O ATOM 164 CB ASP A 13 -2.496 -11.433 -1.229 1.00 0.00 C ATOM 165 CG ASP A 13 -3.989 -11.662 -1.058 1.00 0.00 C ATOM 166 OD1 ASP A 13 -4.764 -11.326 -1.976 1.00 0.00 O ATOM 167 OD2 ASP A 13 -4.396 -12.158 0.012 1.00 0.00 O ATOM 0 H ASP A 13 -0.075 -11.567 -1.902 1.00 0.00 H new ATOM 0 HA ASP A 13 -2.629 -12.311 -3.179 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -1.955 -12.144 -0.605 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.247 -10.436 -0.865 1.00 0.00 H new ATOM 172 N ASP A 14 -3.225 -9.545 -3.251 1.00 0.00 N ATOM 173 CA ASP A 14 -3.324 -8.170 -3.733 1.00 0.00 C ATOM 174 C ASP A 14 -2.635 -7.232 -2.747 1.00 0.00 C ATOM 175 O ASP A 14 -3.206 -6.237 -2.304 1.00 0.00 O ATOM 176 CB ASP A 14 -4.783 -7.753 -3.927 1.00 0.00 C ATOM 177 CG ASP A 14 -4.962 -6.770 -5.068 1.00 0.00 C ATOM 178 OD1 ASP A 14 -4.479 -7.047 -6.187 1.00 0.00 O ATOM 179 OD2 ASP A 14 -5.609 -5.723 -4.859 1.00 0.00 O ATOM 0 H ASP A 14 -4.074 -9.909 -2.818 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.829 -8.108 -4.702 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.388 -8.639 -4.118 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.155 -7.306 -3.005 1.00 0.00 H new ATOM 184 N TYR A 15 -1.402 -7.583 -2.402 1.00 0.00 N ATOM 185 CA TYR A 15 -0.597 -6.816 -1.470 1.00 0.00 C ATOM 186 C TYR A 15 0.131 -5.709 -2.215 1.00 0.00 C ATOM 187 O TYR A 15 1.308 -5.838 -2.540 1.00 0.00 O ATOM 188 CB TYR A 15 0.422 -7.727 -0.775 1.00 0.00 C ATOM 189 CG TYR A 15 -0.155 -8.590 0.329 1.00 0.00 C ATOM 190 CD1 TYR A 15 -1.124 -8.098 1.195 1.00 0.00 C ATOM 191 CD2 TYR A 15 0.276 -9.902 0.510 1.00 0.00 C ATOM 192 CE1 TYR A 15 -1.645 -8.881 2.207 1.00 0.00 C ATOM 193 CE2 TYR A 15 -0.239 -10.690 1.521 1.00 0.00 C ATOM 194 CZ TYR A 15 -1.203 -10.180 2.366 1.00 0.00 C ATOM 195 OH TYR A 15 -1.722 -10.967 3.371 1.00 0.00 O ATOM 0 H TYR A 15 -0.933 -8.413 -2.765 1.00 0.00 H new ATOM 0 HA TYR A 15 -1.251 -6.378 -0.716 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.880 -8.374 -1.523 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.217 -7.109 -0.358 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.477 -7.084 1.075 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.026 -10.310 -0.151 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.395 -8.479 2.872 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.112 -11.703 1.650 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.303 -11.853 3.342 1.00 0.00 H new ATOM 205 N LYS A 16 -0.579 -4.634 -2.496 1.00 0.00 N ATOM 206 CA LYS A 16 -0.013 -3.532 -3.255 1.00 0.00 C ATOM 207 C LYS A 16 0.859 -2.661 -2.355 1.00 0.00 C ATOM 208 O LYS A 16 0.701 -2.672 -1.133 1.00 0.00 O ATOM 209 CB LYS A 16 -1.128 -2.688 -3.882 1.00 0.00 C ATOM 210 CG LYS A 16 -2.261 -3.508 -4.474 1.00 0.00 C ATOM 211 CD LYS A 16 -3.578 -2.753 -4.428 1.00 0.00 C ATOM 212 CE LYS A 16 -4.219 -2.665 -5.800 1.00 0.00 C ATOM 213 NZ LYS A 16 -5.567 -3.289 -5.821 1.00 0.00 N ATOM 0 H LYS A 16 -1.549 -4.498 -2.211 1.00 0.00 H new ATOM 0 HA LYS A 16 0.606 -3.944 -4.052 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.534 -2.019 -3.123 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.700 -2.061 -4.664 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.024 -3.766 -5.506 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.358 -4.445 -3.926 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.260 -3.251 -3.738 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.409 -1.749 -4.040 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.298 -1.619 -6.098 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.579 -3.158 -6.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.865 -3.439 -6.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.534 -4.203 -5.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.247 -2.662 -5.345 1.00 0.00 H new ATOM 227 N PRO A 17 1.808 -1.914 -2.945 1.00 0.00 N ATOM 228 CA PRO A 17 2.660 -0.991 -2.195 1.00 0.00 C ATOM 229 C PRO A 17 1.854 0.173 -1.632 1.00 0.00 C ATOM 230 O PRO A 17 1.283 0.968 -2.381 1.00 0.00 O ATOM 231 CB PRO A 17 3.665 -0.495 -3.240 1.00 0.00 C ATOM 232 CG PRO A 17 2.973 -0.680 -4.545 1.00 0.00 C ATOM 233 CD PRO A 17 2.128 -1.912 -4.385 1.00 0.00 C ATOM 0 HA PRO A 17 3.134 -1.466 -1.336 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.926 0.550 -3.074 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.593 -1.065 -3.199 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.359 0.187 -4.789 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.692 -0.800 -5.356 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.228 -1.866 -4.998 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.668 -2.812 -4.679 1.00 0.00 H new ATOM 241 N TYR A 18 1.797 0.259 -0.317 1.00 0.00 N ATOM 242 CA TYR A 18 1.023 1.293 0.339 1.00 0.00 C ATOM 243 C TYR A 18 1.885 2.055 1.339 1.00 0.00 C ATOM 244 O TYR A 18 2.600 1.459 2.146 1.00 0.00 O ATOM 245 CB TYR A 18 -0.185 0.671 1.040 1.00 0.00 C ATOM 246 CG TYR A 18 -1.375 0.456 0.132 1.00 0.00 C ATOM 247 CD1 TYR A 18 -2.209 1.509 -0.203 1.00 0.00 C ATOM 248 CD2 TYR A 18 -1.663 -0.799 -0.389 1.00 0.00 C ATOM 249 CE1 TYR A 18 -3.295 1.326 -1.035 1.00 0.00 C ATOM 250 CE2 TYR A 18 -2.749 -0.993 -1.221 1.00 0.00 C ATOM 251 CZ TYR A 18 -3.561 0.072 -1.543 1.00 0.00 C ATOM 252 OH TYR A 18 -4.640 -0.115 -2.378 1.00 0.00 O ATOM 0 H TYR A 18 2.279 -0.377 0.319 1.00 0.00 H new ATOM 0 HA TYR A 18 0.671 1.999 -0.413 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.110 -0.286 1.470 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.483 1.314 1.868 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.006 2.493 0.194 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.028 -1.636 -0.140 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.933 2.160 -1.287 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.960 -1.975 -1.617 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.812 0.709 -2.880 1.00 0.00 H new ATOM 262 N CYS A 19 1.829 3.374 1.268 1.00 0.00 N ATOM 263 CA CYS A 19 2.580 4.222 2.177 1.00 0.00 C ATOM 264 C CYS A 19 1.712 4.631 3.359 1.00 0.00 C ATOM 265 O CYS A 19 0.895 5.548 3.257 1.00 0.00 O ATOM 266 CB CYS A 19 3.101 5.464 1.448 1.00 0.00 C ATOM 267 SG CYS A 19 4.266 5.098 0.093 1.00 0.00 S ATOM 0 H CYS A 19 1.267 3.883 0.586 1.00 0.00 H new ATOM 0 HA CYS A 19 3.434 3.655 2.549 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.253 6.018 1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.593 6.116 2.170 1.00 0.00 H new ATOM 272 N CYS A 20 1.880 3.936 4.470 1.00 0.00 N ATOM 273 CA CYS A 20 1.107 4.206 5.674 1.00 0.00 C ATOM 274 C CYS A 20 1.721 5.354 6.462 1.00 0.00 C ATOM 275 O CYS A 20 2.883 5.287 6.873 1.00 0.00 O ATOM 276 CB CYS A 20 1.047 2.957 6.553 1.00 0.00 C ATOM 277 SG CYS A 20 -0.384 1.880 6.233 1.00 0.00 S ATOM 0 H CYS A 20 2.551 3.173 4.565 1.00 0.00 H new ATOM 0 HA CYS A 20 0.097 4.486 5.374 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.960 2.380 6.406 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.028 3.264 7.599 1.00 0.00 H new ATOM 282 N GLN A 21 0.945 6.403 6.675 1.00 0.00 N ATOM 283 CA GLN A 21 1.416 7.558 7.428 1.00 0.00 C ATOM 284 C GLN A 21 1.040 7.429 8.898 1.00 0.00 C ATOM 285 O GLN A 21 -0.132 7.542 9.260 1.00 0.00 O ATOM 286 CB GLN A 21 0.831 8.848 6.850 1.00 0.00 C ATOM 287 CG GLN A 21 1.871 9.760 6.215 1.00 0.00 C ATOM 288 CD GLN A 21 2.591 10.629 7.231 1.00 0.00 C ATOM 289 OE1 GLN A 21 2.052 10.949 8.291 1.00 0.00 O ATOM 290 NE2 GLN A 21 3.817 11.018 6.912 1.00 0.00 N ATOM 0 H GLN A 21 -0.015 6.481 6.338 1.00 0.00 H new ATOM 0 HA GLN A 21 2.502 7.597 7.347 1.00 0.00 H new ATOM 0 HB2 GLN A 21 0.079 8.593 6.103 1.00 0.00 H new ATOM 0 HB3 GLN A 21 0.319 9.392 7.644 1.00 0.00 H new ATOM 0 HG2 GLN A 21 2.602 9.153 5.680 1.00 0.00 H new ATOM 0 HG3 GLN A 21 1.385 10.398 5.477 1.00 0.00 H new ATOM 0 HE21 GLN A 21 4.228 10.731 6.024 1.00 0.00 H new ATOM 0 HE22 GLN A 21 4.350 11.604 7.555 1.00 0.00 H new ATOM 366 N SER A 28 -4.580 5.514 12.981 1.00 0.00 N ATOM 367 CA SER A 28 -5.094 4.704 11.896 1.00 0.00 C ATOM 368 C SER A 28 -4.088 4.671 10.746 1.00 0.00 C ATOM 369 O SER A 28 -3.436 5.676 10.452 1.00 0.00 O ATOM 370 CB SER A 28 -6.433 5.274 11.429 1.00 0.00 C ATOM 371 OG SER A 28 -7.056 6.012 12.471 1.00 0.00 O ATOM 0 HA SER A 28 -5.248 3.682 12.243 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.278 5.918 10.563 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.087 4.463 11.110 1.00 0.00 H new ATOM 0 HG SER A 28 -6.373 6.347 13.088 1.00 0.00 H new ATOM 377 N LEU A 29 -3.957 3.517 10.106 1.00 0.00 N ATOM 378 CA LEU A 29 -2.968 3.336 9.051 1.00 0.00 C ATOM 379 C LEU A 29 -3.459 3.917 7.729 1.00 0.00 C ATOM 380 O LEU A 29 -4.082 3.224 6.924 1.00 0.00 O ATOM 381 CB LEU A 29 -2.632 1.851 8.886 1.00 0.00 C ATOM 382 CG LEU A 29 -1.517 1.326 9.795 1.00 0.00 C ATOM 383 CD1 LEU A 29 -0.998 -0.008 9.283 1.00 0.00 C ATOM 384 CD2 LEU A 29 -0.384 2.335 9.889 1.00 0.00 C ATOM 0 H LEU A 29 -4.524 2.691 10.299 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.065 3.873 9.341 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.534 1.269 9.072 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.347 1.673 7.849 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.929 1.178 10.793 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.206 -0.367 9.940 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.812 -0.733 9.266 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.603 0.118 8.275 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.399 1.944 10.539 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.026 2.515 8.895 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.763 3.271 10.300 1.00 0.00 H new ATOM 396 N GLY A 30 -3.190 5.201 7.525 1.00 0.00 N ATOM 397 CA GLY A 30 -3.528 5.844 6.269 1.00 0.00 C ATOM 398 C GLY A 30 -2.560 5.466 5.165 1.00 0.00 C ATOM 399 O GLY A 30 -1.636 6.217 4.855 1.00 0.00 O ATOM 0 H GLY A 30 -2.742 5.810 8.210 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -4.540 5.563 5.977 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.524 6.926 6.402 1.00 0.00 H new ATOM 403 N CYS A 31 -2.762 4.291 4.594 1.00 0.00 N ATOM 404 CA CYS A 31 -1.901 3.774 3.548 1.00 0.00 C ATOM 405 C CYS A 31 -2.375 4.223 2.171 1.00 0.00 C ATOM 406 O CYS A 31 -3.419 3.790 1.686 1.00 0.00 O ATOM 407 CB CYS A 31 -1.872 2.246 3.627 1.00 0.00 C ATOM 408 SG CYS A 31 -0.302 1.554 4.238 1.00 0.00 S ATOM 0 H CYS A 31 -3.530 3.668 4.844 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.896 4.168 3.696 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.680 1.913 4.278 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.073 1.839 2.636 1.00 0.00 H new ATOM 413 N VAL A 32 -1.613 5.111 1.550 1.00 0.00 N ATOM 414 CA VAL A 32 -1.915 5.559 0.196 1.00 0.00 C ATOM 415 C VAL A 32 -1.142 4.720 -0.815 1.00 0.00 C ATOM 416 O VAL A 32 -0.086 4.177 -0.489 1.00 0.00 O ATOM 417 CB VAL A 32 -1.575 7.050 -0.012 1.00 0.00 C ATOM 418 CG1 VAL A 32 -2.483 7.928 0.833 1.00 0.00 C ATOM 419 CG2 VAL A 32 -0.114 7.327 0.300 1.00 0.00 C ATOM 0 H VAL A 32 -0.782 5.536 1.960 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.987 5.435 0.046 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.743 7.291 -1.062 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.228 8.976 0.673 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.521 7.759 0.547 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.352 7.680 1.886 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.097 8.385 0.145 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.093 7.064 1.337 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.518 6.731 -0.358 1.00 0.00 H new ATOM 429 N VAL A 33 -1.672 4.605 -2.030 1.00 0.00 N ATOM 430 CA VAL A 33 -1.022 3.818 -3.075 1.00 0.00 C ATOM 431 C VAL A 33 0.346 4.396 -3.412 1.00 0.00 C ATOM 432 O VAL A 33 0.486 5.604 -3.623 1.00 0.00 O ATOM 433 CB VAL A 33 -1.867 3.756 -4.366 1.00 0.00 C ATOM 434 CG1 VAL A 33 -1.286 2.739 -5.345 1.00 0.00 C ATOM 435 CG2 VAL A 33 -3.321 3.430 -4.050 1.00 0.00 C ATOM 0 H VAL A 33 -2.547 5.045 -2.315 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.914 2.807 -2.681 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.836 4.739 -4.836 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.897 2.712 -6.247 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.267 3.026 -5.605 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.278 1.752 -4.882 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.895 3.392 -4.976 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.377 2.464 -3.549 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.733 4.201 -3.399 1.00 0.00 H new ATOM 445 N GLY A 34 1.347 3.530 -3.437 1.00 0.00 N ATOM 446 CA GLY A 34 2.683 3.947 -3.790 1.00 0.00 C ATOM 447 C GLY A 34 2.784 4.388 -5.235 1.00 0.00 C ATOM 448 O GLY A 34 2.303 3.700 -6.140 1.00 0.00 O ATOM 0 H GLY A 34 1.254 2.538 -3.217 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.989 4.767 -3.140 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.376 3.125 -3.614 1.00 0.00 H new ATOM 452 N VAL A 35 3.410 5.536 -5.456 1.00 0.00 N ATOM 453 CA VAL A 35 3.556 6.081 -6.797 1.00 0.00 C ATOM 454 C VAL A 35 4.712 5.406 -7.531 1.00 0.00 C ATOM 455 O VAL A 35 5.778 5.167 -6.957 1.00 0.00 O ATOM 456 CB VAL A 35 3.780 7.611 -6.776 1.00 0.00 C ATOM 457 CG1 VAL A 35 3.368 8.232 -8.106 1.00 0.00 C ATOM 458 CG2 VAL A 35 3.019 8.255 -5.620 1.00 0.00 C ATOM 0 H VAL A 35 3.826 6.108 -4.721 1.00 0.00 H new ATOM 0 HA VAL A 35 2.624 5.880 -7.325 1.00 0.00 H new ATOM 0 HB VAL A 35 4.843 7.797 -6.626 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.533 9.309 -8.071 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.964 7.799 -8.910 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.312 8.033 -8.289 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.192 9.331 -5.625 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.953 8.058 -5.732 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.368 7.836 -4.676 1.00 0.00 H new ATOM 468 N ILE A 36 4.478 5.093 -8.799 1.00 0.00 N ATOM 469 CA ILE A 36 5.462 4.420 -9.637 1.00 0.00 C ATOM 470 C ILE A 36 6.699 5.290 -9.846 1.00 0.00 C ATOM 471 O ILE A 36 6.632 6.334 -10.498 1.00 0.00 O ATOM 472 CB ILE A 36 4.864 4.067 -11.018 1.00 0.00 C ATOM 473 CG1 ILE A 36 3.507 3.377 -10.854 1.00 0.00 C ATOM 474 CG2 ILE A 36 5.819 3.188 -11.810 1.00 0.00 C ATOM 475 CD1 ILE A 36 2.378 4.092 -11.567 1.00 0.00 C ATOM 0 H ILE A 36 3.600 5.299 -9.276 1.00 0.00 H new ATOM 0 HA ILE A 36 5.749 3.505 -9.119 1.00 0.00 H new ATOM 0 HB ILE A 36 4.715 4.993 -11.573 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.578 2.357 -11.233 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.270 3.307 -9.793 1.00 0.00 H new ATOM 0 HG21 ILE A 36 5.378 2.952 -12.778 1.00 0.00 H new ATOM 0 HG22 ILE A 36 6.761 3.716 -11.959 1.00 0.00 H new ATOM 0 HG23 ILE A 36 6.004 2.265 -11.261 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.446 3.549 -11.409 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.280 5.103 -11.172 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.594 4.139 -12.634 1.00 0.00 H new ATOM 487 N GLY A 37 7.817 4.865 -9.275 1.00 0.00 N ATOM 488 CA GLY A 37 9.065 5.577 -9.466 1.00 0.00 C ATOM 489 C GLY A 37 9.281 6.656 -8.427 1.00 0.00 C ATOM 490 O GLY A 37 10.129 7.534 -8.604 1.00 0.00 O ATOM 0 H GLY A 37 7.882 4.038 -8.682 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.893 4.869 -9.428 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.075 6.026 -10.459 1.00 0.00 H new ATOM 494 N SER A 38 8.511 6.604 -7.349 1.00 0.00 N ATOM 495 CA SER A 38 8.661 7.558 -6.259 1.00 0.00 C ATOM 496 C SER A 38 9.229 6.871 -5.022 1.00 0.00 C ATOM 497 O SER A 38 9.344 5.645 -4.980 1.00 0.00 O ATOM 498 CB SER A 38 7.316 8.211 -5.940 1.00 0.00 C ATOM 499 OG SER A 38 6.713 8.728 -7.115 1.00 0.00 O ATOM 0 H SER A 38 7.776 5.911 -7.206 1.00 0.00 H new ATOM 0 HA SER A 38 9.360 8.335 -6.570 1.00 0.00 H new ATOM 0 HB2 SER A 38 6.653 7.480 -5.478 1.00 0.00 H new ATOM 0 HB3 SER A 38 7.459 9.014 -5.217 1.00 0.00 H new ATOM 0 HG SER A 38 6.162 9.505 -6.885 1.00 0.00 H new ATOM 505 N GLN A 39 9.588 7.664 -4.022 1.00 0.00 N ATOM 506 CA GLN A 39 10.172 7.138 -2.799 1.00 0.00 C ATOM 507 C GLN A 39 9.340 7.550 -1.590 1.00 0.00 C ATOM 508 O GLN A 39 8.918 8.702 -1.482 1.00 0.00 O ATOM 509 CB GLN A 39 11.605 7.642 -2.637 1.00 0.00 C ATOM 510 CG GLN A 39 12.639 6.532 -2.554 1.00 0.00 C ATOM 511 CD GLN A 39 14.030 6.996 -2.937 1.00 0.00 C ATOM 512 OE1 GLN A 39 14.421 8.130 -2.658 1.00 0.00 O ATOM 513 NE2 GLN A 39 14.784 6.123 -3.585 1.00 0.00 N ATOM 0 H GLN A 39 9.484 8.679 -4.036 1.00 0.00 H new ATOM 0 HA GLN A 39 10.183 6.050 -2.864 1.00 0.00 H new ATOM 0 HB2 GLN A 39 11.849 8.291 -3.478 1.00 0.00 H new ATOM 0 HB3 GLN A 39 11.666 8.251 -1.735 1.00 0.00 H new ATOM 0 HG2 GLN A 39 12.660 6.136 -1.539 1.00 0.00 H new ATOM 0 HG3 GLN A 39 12.340 5.714 -3.209 1.00 0.00 H new ATOM 0 HE21 GLN A 39 14.421 5.193 -3.796 1.00 0.00 H new ATOM 0 HE22 GLN A 39 15.728 6.380 -3.873 1.00 0.00 H new ATOM 522 N CYS A 40 9.113 6.611 -0.690 1.00 0.00 N ATOM 523 CA CYS A 40 8.332 6.875 0.508 1.00 0.00 C ATOM 524 C CYS A 40 9.199 6.730 1.750 1.00 0.00 C ATOM 525 O CYS A 40 9.942 5.758 1.887 1.00 0.00 O ATOM 526 CB CYS A 40 7.141 5.921 0.588 1.00 0.00 C ATOM 527 SG CYS A 40 5.548 6.671 0.124 1.00 0.00 S ATOM 0 H CYS A 40 9.459 5.655 -0.765 1.00 0.00 H new ATOM 0 HA CYS A 40 7.960 7.898 0.457 1.00 0.00 H new ATOM 0 HB2 CYS A 40 7.330 5.067 -0.062 1.00 0.00 H new ATOM 0 HB3 CYS A 40 7.066 5.537 1.605 1.00 0.00 H new ATOM 532 N GLY A 41 9.101 7.698 2.651 1.00 0.00 N ATOM 533 CA GLY A 41 9.888 7.669 3.867 1.00 0.00 C ATOM 534 C GLY A 41 9.039 7.404 5.093 1.00 0.00 C ATOM 535 O GLY A 41 9.356 7.865 6.190 1.00 0.00 O ATOM 0 H GLY A 41 8.487 8.507 2.560 1.00 0.00 H new ATOM 0 HA2 GLY A 41 10.653 6.897 3.784 1.00 0.00 H new ATOM 0 HA3 GLY A 41 10.406 8.621 3.985 1.00 0.00 H new ATOM 539 N ALA A 42 7.950 6.671 4.903 1.00 0.00 N ATOM 540 CA ALA A 42 7.063 6.320 5.998 1.00 0.00 C ATOM 541 C ALA A 42 6.957 4.804 6.113 1.00 0.00 C ATOM 542 O ALA A 42 7.853 4.080 5.678 1.00 0.00 O ATOM 543 CB ALA A 42 5.688 6.946 5.786 1.00 0.00 C ATOM 0 H ALA A 42 7.661 6.308 3.995 1.00 0.00 H new ATOM 0 HA ALA A 42 7.473 6.710 6.929 1.00 0.00 H new ATOM 0 HB1 ALA A 42 5.033 6.675 6.614 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.785 8.031 5.740 1.00 0.00 H new ATOM 0 HB3 ALA A 42 5.262 6.580 4.852 1.00 0.00 H new ATOM 549 N SER A 43 5.872 4.323 6.692 1.00 0.00 N ATOM 550 CA SER A 43 5.648 2.894 6.802 1.00 0.00 C ATOM 551 C SER A 43 5.150 2.330 5.473 1.00 0.00 C ATOM 552 O SER A 43 3.946 2.201 5.250 1.00 0.00 O ATOM 553 CB SER A 43 4.645 2.609 7.920 1.00 0.00 C ATOM 554 OG SER A 43 4.327 3.801 8.627 1.00 0.00 O ATOM 0 H SER A 43 5.133 4.901 7.093 1.00 0.00 H new ATOM 0 HA SER A 43 6.591 2.405 7.047 1.00 0.00 H new ATOM 0 HB2 SER A 43 3.737 2.177 7.499 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.060 1.872 8.608 1.00 0.00 H new ATOM 0 HG SER A 43 3.686 4.329 8.107 1.00 0.00 H new ATOM 560 N VAL A 44 6.086 2.030 4.580 1.00 0.00 N ATOM 561 CA VAL A 44 5.756 1.440 3.287 1.00 0.00 C ATOM 562 C VAL A 44 5.506 -0.054 3.444 1.00 0.00 C ATOM 563 O VAL A 44 6.434 -0.822 3.703 1.00 0.00 O ATOM 564 CB VAL A 44 6.881 1.655 2.251 1.00 0.00 C ATOM 565 CG1 VAL A 44 6.323 1.599 0.836 1.00 0.00 C ATOM 566 CG2 VAL A 44 7.601 2.975 2.494 1.00 0.00 C ATOM 0 H VAL A 44 7.083 2.186 4.728 1.00 0.00 H new ATOM 0 HA VAL A 44 4.857 1.938 2.925 1.00 0.00 H new ATOM 0 HB VAL A 44 7.607 0.850 2.367 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.130 1.753 0.120 1.00 0.00 H new ATOM 0 HG12 VAL A 44 5.866 0.625 0.664 1.00 0.00 H new ATOM 0 HG13 VAL A 44 5.573 2.380 0.710 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.388 3.102 1.751 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.890 3.797 2.414 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.041 2.971 3.491 1.00 0.00 H new ATOM 576 N LYS A 45 4.255 -0.459 3.297 1.00 0.00 N ATOM 577 CA LYS A 45 3.879 -1.846 3.505 1.00 0.00 C ATOM 578 C LYS A 45 3.188 -2.417 2.278 1.00 0.00 C ATOM 579 O LYS A 45 2.694 -1.678 1.428 1.00 0.00 O ATOM 580 CB LYS A 45 2.947 -1.983 4.714 1.00 0.00 C ATOM 581 CG LYS A 45 3.272 -1.038 5.861 1.00 0.00 C ATOM 582 CD LYS A 45 3.473 -1.794 7.161 1.00 0.00 C ATOM 583 CE LYS A 45 4.946 -2.001 7.462 1.00 0.00 C ATOM 584 NZ LYS A 45 5.150 -2.807 8.693 1.00 0.00 N ATOM 0 H LYS A 45 3.483 0.154 3.034 1.00 0.00 H new ATOM 0 HA LYS A 45 4.796 -2.405 3.690 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.922 -1.805 4.390 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.992 -3.009 5.079 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.173 -0.472 5.624 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.464 -0.316 5.979 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.007 -1.244 7.979 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.973 -2.761 7.102 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.423 -2.500 6.618 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.433 -1.033 7.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.169 -2.926 8.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.717 -2.319 9.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.707 -3.740 8.574 1.00 0.00 H new ATOM 598 N CYS A 46 3.172 -3.735 2.189 1.00 0.00 N ATOM 599 CA CYS A 46 2.390 -4.418 1.179 1.00 0.00 C ATOM 600 C CYS A 46 1.035 -4.773 1.774 1.00 0.00 C ATOM 601 O CYS A 46 0.913 -5.731 2.542 1.00 0.00 O ATOM 602 CB CYS A 46 3.116 -5.675 0.690 1.00 0.00 C ATOM 603 SG CYS A 46 4.808 -5.371 0.074 1.00 0.00 S ATOM 0 H CYS A 46 3.695 -4.354 2.808 1.00 0.00 H new ATOM 0 HA CYS A 46 2.252 -3.765 0.317 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.163 -6.395 1.507 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.529 -6.134 -0.106 1.00 0.00 H new ATOM 608 N CYS A 47 0.029 -3.981 1.448 1.00 0.00 N ATOM 609 CA CYS A 47 -1.273 -4.118 2.078 1.00 0.00 C ATOM 610 C CYS A 47 -2.294 -4.703 1.117 1.00 0.00 C ATOM 611 O CYS A 47 -2.263 -4.431 -0.083 1.00 0.00 O ATOM 612 CB CYS A 47 -1.746 -2.761 2.598 1.00 0.00 C ATOM 613 SG CYS A 47 -0.605 -1.999 3.797 1.00 0.00 S ATOM 0 H CYS A 47 0.088 -3.238 0.752 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.174 -4.808 2.916 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.878 -2.084 1.754 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -2.723 -2.881 3.065 1.00 0.00 H new ATOM 618 N LYS A 48 -3.192 -5.516 1.655 1.00 0.00 N ATOM 619 CA LYS A 48 -4.223 -6.161 0.863 1.00 0.00 C ATOM 620 C LYS A 48 -5.361 -5.191 0.577 1.00 0.00 C ATOM 621 O LYS A 48 -6.018 -4.699 1.499 1.00 0.00 O ATOM 622 CB LYS A 48 -4.748 -7.404 1.593 1.00 0.00 C ATOM 623 CG LYS A 48 -6.148 -7.831 1.178 1.00 0.00 C ATOM 624 CD LYS A 48 -6.121 -9.058 0.284 1.00 0.00 C ATOM 625 CE LYS A 48 -6.568 -8.719 -1.126 1.00 0.00 C ATOM 626 NZ LYS A 48 -7.069 -9.914 -1.851 1.00 0.00 N ATOM 0 H LYS A 48 -3.225 -5.745 2.648 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.790 -6.471 -0.088 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.061 -8.232 1.416 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.743 -7.210 2.666 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -6.742 -8.042 2.067 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -6.638 -7.010 0.654 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -5.113 -9.471 0.259 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -6.771 -9.828 0.699 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -7.353 -7.963 -1.086 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.734 -8.284 -1.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -7.607 -9.612 -2.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -6.264 -10.501 -2.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -7.687 -10.467 -1.223 1.00 0.00 H new ATOM 640 N ASP A 49 -5.568 -4.903 -0.699 1.00 0.00 N ATOM 641 CA ASP A 49 -6.687 -4.073 -1.130 1.00 0.00 C ATOM 642 C ASP A 49 -7.992 -4.837 -0.969 1.00 0.00 C ATOM 643 O ASP A 49 -8.203 -5.881 -1.590 1.00 0.00 O ATOM 644 CB ASP A 49 -6.502 -3.641 -2.583 1.00 0.00 C ATOM 645 CG ASP A 49 -7.565 -2.670 -3.070 1.00 0.00 C ATOM 646 OD1 ASP A 49 -8.483 -2.327 -2.295 1.00 0.00 O ATOM 647 OD2 ASP A 49 -7.489 -2.254 -4.246 1.00 0.00 O ATOM 0 H ASP A 49 -4.973 -5.233 -1.459 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.721 -3.179 -0.507 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.521 -3.178 -2.693 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -6.511 -4.525 -3.220 1.00 0.00 H new ATOM 761 N LEU A 59 -6.165 4.275 1.579 1.00 0.00 N ATOM 762 CA LEU A 59 -6.835 3.159 2.223 1.00 0.00 C ATOM 763 C LEU A 59 -6.474 3.099 3.697 1.00 0.00 C ATOM 764 O LEU A 59 -5.306 2.943 4.055 1.00 0.00 O ATOM 765 CB LEU A 59 -6.460 1.842 1.538 1.00 0.00 C ATOM 766 CG LEU A 59 -7.639 1.053 0.968 1.00 0.00 C ATOM 767 CD1 LEU A 59 -7.284 0.464 -0.388 1.00 0.00 C ATOM 768 CD2 LEU A 59 -8.064 -0.045 1.933 1.00 0.00 C ATOM 0 HA LEU A 59 -7.911 3.309 2.132 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -5.761 2.056 0.730 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -5.934 1.213 2.256 1.00 0.00 H new ATOM 0 HG LEU A 59 -8.477 1.737 0.835 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -8.136 -0.094 -0.777 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -7.031 1.268 -1.079 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -6.430 -0.205 -0.282 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -8.904 -0.596 1.510 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -7.230 -0.727 2.099 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -8.363 0.400 2.882 1.00 0.00 H new ATOM 780 N ILE A 60 -7.476 3.245 4.547 1.00 0.00 N ATOM 781 CA ILE A 60 -7.271 3.153 5.982 1.00 0.00 C ATOM 782 C ILE A 60 -7.283 1.696 6.411 1.00 0.00 C ATOM 783 O ILE A 60 -8.346 1.105 6.600 1.00 0.00 O ATOM 784 CB ILE A 60 -8.348 3.923 6.773 1.00 0.00 C ATOM 785 CG1 ILE A 60 -8.769 5.194 6.027 1.00 0.00 C ATOM 786 CG2 ILE A 60 -7.834 4.268 8.162 1.00 0.00 C ATOM 787 CD1 ILE A 60 -10.238 5.223 5.662 1.00 0.00 C ATOM 0 H ILE A 60 -8.440 3.428 4.268 1.00 0.00 H new ATOM 0 HA ILE A 60 -6.304 3.606 6.202 1.00 0.00 H new ATOM 0 HB ILE A 60 -9.224 3.282 6.872 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -8.540 6.061 6.646 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -8.175 5.285 5.118 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -8.604 4.811 8.710 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -7.587 3.351 8.697 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.943 4.889 8.076 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -10.464 6.151 5.137 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -10.469 4.375 5.017 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -10.840 5.164 6.569 1.00 0.00 H new ATOM 799 N ILE A 61 -6.104 1.121 6.544 1.00 0.00 N ATOM 800 CA ILE A 61 -5.975 -0.280 6.916 1.00 0.00 C ATOM 801 C ILE A 61 -5.938 -0.425 8.429 1.00 0.00 C ATOM 802 O ILE A 61 -5.472 0.472 9.135 1.00 0.00 O ATOM 803 CB ILE A 61 -4.699 -0.915 6.327 1.00 0.00 C ATOM 804 CG1 ILE A 61 -4.235 -0.155 5.071 1.00 0.00 C ATOM 805 CG2 ILE A 61 -4.938 -2.388 6.025 1.00 0.00 C ATOM 806 CD1 ILE A 61 -4.860 -0.645 3.779 1.00 0.00 C ATOM 0 H ILE A 61 -5.216 1.602 6.400 1.00 0.00 H new ATOM 0 HA ILE A 61 -6.843 -0.798 6.509 1.00 0.00 H new ATOM 0 HB ILE A 61 -3.901 -0.842 7.066 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -4.466 0.903 5.195 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -3.151 -0.237 4.991 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -4.031 -2.826 5.610 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -5.205 -2.909 6.944 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -5.750 -2.485 5.305 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -4.479 -0.056 2.944 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -4.608 -1.695 3.628 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -5.943 -0.537 3.835 1.00 0.00 H new ATOM 818 N ASN A 62 -6.417 -1.553 8.927 1.00 0.00 N ATOM 819 CA ASN A 62 -6.422 -1.801 10.360 1.00 0.00 C ATOM 820 C ASN A 62 -5.279 -2.736 10.749 1.00 0.00 C ATOM 821 O ASN A 62 -5.474 -3.699 11.496 1.00 0.00 O ATOM 822 CB ASN A 62 -7.769 -2.373 10.809 1.00 0.00 C ATOM 823 CG ASN A 62 -8.394 -1.549 11.919 1.00 0.00 C ATOM 824 OD1 ASN A 62 -7.691 -0.963 12.744 1.00 0.00 O ATOM 825 ND2 ASN A 62 -9.717 -1.492 11.949 1.00 0.00 N ATOM 0 H ASN A 62 -6.806 -2.309 8.363 1.00 0.00 H new ATOM 0 HA ASN A 62 -6.273 -0.849 10.870 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -8.449 -2.410 9.958 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -7.631 -3.398 11.152 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -10.188 -0.949 12.673 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -10.265 -1.991 11.248 1.00 0.00 H new ATOM 832 N ALA A 63 -4.097 -2.447 10.193 1.00 0.00 N ATOM 833 CA ALA A 63 -2.839 -3.120 10.543 1.00 0.00 C ATOM 834 C ALA A 63 -2.742 -4.548 9.998 1.00 0.00 C ATOM 835 O ALA A 63 -1.801 -4.869 9.271 1.00 0.00 O ATOM 836 CB ALA A 63 -2.624 -3.110 12.053 1.00 0.00 C ATOM 0 H ALA A 63 -3.985 -1.729 9.477 1.00 0.00 H new ATOM 0 HA ALA A 63 -2.045 -2.550 10.061 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -1.687 -3.613 12.290 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -2.583 -2.080 12.408 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -3.449 -3.629 12.541 1.00 0.00 H new ATOM 842 N ALA A 64 -3.712 -5.388 10.339 1.00 0.00 N ATOM 843 CA ALA A 64 -3.654 -6.822 10.040 1.00 0.00 C ATOM 844 C ALA A 64 -3.530 -7.120 8.542 1.00 0.00 C ATOM 845 O ALA A 64 -2.978 -8.150 8.150 1.00 0.00 O ATOM 846 CB ALA A 64 -4.878 -7.517 10.614 1.00 0.00 C ATOM 0 H ALA A 64 -4.559 -5.100 10.829 1.00 0.00 H new ATOM 0 HA ALA A 64 -2.749 -7.209 10.509 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -4.830 -8.582 10.389 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -4.904 -7.375 11.694 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -5.779 -7.093 10.171 1.00 0.00 H new ATOM 852 N ASN A 65 -4.025 -6.219 7.706 1.00 0.00 N ATOM 853 CA ASN A 65 -3.997 -6.437 6.259 1.00 0.00 C ATOM 854 C ASN A 65 -2.746 -5.830 5.626 1.00 0.00 C ATOM 855 O ASN A 65 -2.690 -5.636 4.409 1.00 0.00 O ATOM 856 CB ASN A 65 -5.247 -5.847 5.602 1.00 0.00 C ATOM 857 CG ASN A 65 -6.280 -6.904 5.261 1.00 0.00 C ATOM 858 OD1 ASN A 65 -6.351 -7.952 5.902 1.00 0.00 O ATOM 859 ND2 ASN A 65 -7.092 -6.633 4.251 1.00 0.00 N ATOM 0 H ASN A 65 -4.448 -5.337 7.996 1.00 0.00 H new ATOM 0 HA ASN A 65 -3.977 -7.514 6.091 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -5.692 -5.112 6.272 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -4.960 -5.318 4.693 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -7.809 -7.305 3.979 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -7.000 -5.752 3.745 1.00 0.00 H new ATOM 866 N CYS A 66 -1.743 -5.533 6.444 1.00 0.00 N ATOM 867 CA CYS A 66 -0.503 -4.938 5.954 1.00 0.00 C ATOM 868 C CYS A 66 0.706 -5.740 6.421 1.00 0.00 C ATOM 869 O CYS A 66 0.941 -5.886 7.623 1.00 0.00 O ATOM 870 CB CYS A 66 -0.375 -3.491 6.433 1.00 0.00 C ATOM 871 SG CYS A 66 -1.493 -2.325 5.594 1.00 0.00 S ATOM 0 H CYS A 66 -1.763 -5.694 7.451 1.00 0.00 H new ATOM 0 HA CYS A 66 -0.535 -4.952 4.865 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -0.570 -3.456 7.505 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.653 -3.161 6.285 1.00 0.00 H new ATOM 876 N VAL A 67 1.477 -6.257 5.475 1.00 0.00 N ATOM 877 CA VAL A 67 2.662 -7.037 5.807 1.00 0.00 C ATOM 878 C VAL A 67 3.891 -6.502 5.080 1.00 0.00 C ATOM 879 O VAL A 67 3.980 -6.584 3.853 1.00 0.00 O ATOM 880 CB VAL A 67 2.492 -8.534 5.468 1.00 0.00 C ATOM 881 CG1 VAL A 67 2.179 -9.332 6.725 1.00 0.00 C ATOM 882 CG2 VAL A 67 1.410 -8.739 4.416 1.00 0.00 C ATOM 0 H VAL A 67 1.305 -6.151 4.475 1.00 0.00 H new ATOM 0 HA VAL A 67 2.799 -6.940 6.884 1.00 0.00 H new ATOM 0 HB VAL A 67 3.433 -8.896 5.054 1.00 0.00 H new ATOM 0 HG11 VAL A 67 2.062 -10.385 6.468 1.00 0.00 H new ATOM 0 HG12 VAL A 67 2.995 -9.221 7.439 1.00 0.00 H new ATOM 0 HG13 VAL A 67 1.255 -8.963 7.170 1.00 0.00 H new ATOM 0 HG21 VAL A 67 1.312 -9.802 4.197 1.00 0.00 H new ATOM 0 HG22 VAL A 67 0.461 -8.357 4.791 1.00 0.00 H new ATOM 0 HG23 VAL A 67 1.682 -8.205 3.506 1.00 0.00 H new