USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 373 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -171:sc= 0 (180deg=-0.103) USER MOD Single : A 2 LYS NZ :NH3+ -125:sc= -0.0403 (180deg=-0.556) USER MOD Single : A 5 SER OG : rot 180:sc= 0.0407 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 142:sc= -0.669 (180deg=-2.76!) USER MOD Single : A 18 LYS NZ :NH3+ 158:sc= -0.982! (180deg=-3.15!) USER MOD Single : A 20 LYS NZ :NH3+ 162:sc=-0.00795 (180deg=-0.075) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -137:sc= 0 (180deg=-0.0921) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 147:sc= 0 (180deg=-1.25) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -4.81! C(o=-4.8!,f=-7.2!) USER MOD Single : A 35 ASN : amide:sc= -2.15! K(o=-2.2!,f=-0.82) USER MOD Single : A 40 TYR OH : rot 155:sc= 1.21 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -23.042 -6.635 6.208 1.00 0.00 N ATOM 2 CA MET A 1 -22.299 -6.264 5.007 1.00 0.00 C ATOM 3 C MET A 1 -20.814 -6.230 5.284 1.00 0.00 C ATOM 4 O MET A 1 -20.350 -5.656 6.278 1.00 0.00 O ATOM 5 CB MET A 1 -22.795 -4.890 4.478 1.00 0.00 C ATOM 6 CG MET A 1 -24.308 -4.785 4.193 1.00 0.00 C ATOM 7 SD MET A 1 -24.696 -3.159 3.526 1.00 0.00 S ATOM 8 CE MET A 1 -25.798 -3.668 2.200 1.00 0.00 C ATOM 0 H1 MET A 1 -24.039 -6.801 5.962 1.00 0.00 H new ATOM 0 H2 MET A 1 -22.636 -7.503 6.613 1.00 0.00 H new ATOM 0 H3 MET A 1 -22.981 -5.866 6.905 1.00 0.00 H new ATOM 0 HA MET A 1 -22.477 -7.017 4.239 1.00 0.00 H new ATOM 0 HB2 MET A 1 -22.528 -4.124 5.206 1.00 0.00 H new ATOM 0 HB3 MET A 1 -22.255 -4.659 3.560 1.00 0.00 H new ATOM 0 HG2 MET A 1 -24.608 -5.558 3.486 1.00 0.00 H new ATOM 0 HG3 MET A 1 -24.872 -4.955 5.110 1.00 0.00 H new ATOM 0 HE1 MET A 1 -26.150 -2.788 1.661 1.00 0.00 H new ATOM 0 HE2 MET A 1 -25.263 -4.324 1.514 1.00 0.00 H new ATOM 0 HE3 MET A 1 -26.651 -4.201 2.620 1.00 0.00 H new ATOM 20 N LYS A 2 -20.043 -6.856 4.413 1.00 0.00 N ATOM 21 CA LYS A 2 -18.586 -6.806 4.498 1.00 0.00 C ATOM 22 C LYS A 2 -17.970 -6.662 3.126 1.00 0.00 C ATOM 23 O LYS A 2 -16.921 -7.243 2.819 1.00 0.00 O ATOM 24 CB LYS A 2 -18.063 -8.085 5.207 1.00 0.00 C ATOM 25 CG LYS A 2 -18.136 -8.001 6.753 1.00 0.00 C ATOM 26 CD LYS A 2 -17.207 -8.968 7.492 1.00 0.00 C ATOM 27 CE LYS A 2 -17.046 -10.246 6.659 1.00 0.00 C ATOM 28 NZ LYS A 2 -18.339 -10.951 6.588 1.00 0.00 N ATOM 0 H LYS A 2 -20.399 -7.409 3.633 1.00 0.00 H new ATOM 0 HA LYS A 2 -18.296 -5.933 5.082 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -18.644 -8.943 4.869 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -17.030 -8.261 4.908 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -17.896 -6.983 7.059 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -19.162 -8.195 7.066 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -16.235 -8.503 7.658 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -17.617 -9.208 8.473 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -16.699 -9.998 5.656 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -16.291 -10.892 7.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -18.220 -11.929 6.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -19.034 -10.462 7.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -18.676 -10.960 5.604 1.00 0.00 H new ATOM 42 N LEU A 3 -18.602 -5.864 2.286 1.00 0.00 N ATOM 43 CA LEU A 3 -18.068 -5.551 0.963 1.00 0.00 C ATOM 44 C LEU A 3 -17.896 -4.058 0.795 1.00 0.00 C ATOM 45 O LEU A 3 -18.472 -3.418 -0.094 1.00 0.00 O ATOM 46 CB LEU A 3 -18.981 -6.146 -0.146 1.00 0.00 C ATOM 47 CG LEU A 3 -18.633 -7.553 -0.707 1.00 0.00 C ATOM 48 CD1 LEU A 3 -18.612 -8.586 0.427 1.00 0.00 C ATOM 49 CD2 LEU A 3 -19.609 -8.000 -1.809 1.00 0.00 C ATOM 0 H LEU A 3 -19.494 -5.415 2.494 1.00 0.00 H new ATOM 0 HA LEU A 3 -17.083 -6.009 0.867 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -19.998 -6.186 0.245 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -18.988 -5.447 -0.982 1.00 0.00 H new ATOM 0 HG LEU A 3 -17.643 -7.484 -1.157 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -18.367 -9.567 0.021 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -17.862 -8.301 1.165 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -19.592 -8.624 0.902 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -19.324 -8.989 -2.169 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -20.621 -8.039 -1.405 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -19.575 -7.290 -2.635 1.00 0.00 H new ATOM 61 N LEU A 4 -17.112 -3.466 1.680 1.00 0.00 N ATOM 62 CA LEU A 4 -16.769 -2.050 1.587 1.00 0.00 C ATOM 63 C LEU A 4 -15.314 -1.867 1.226 1.00 0.00 C ATOM 64 O LEU A 4 -14.410 -2.042 2.055 1.00 0.00 O ATOM 65 CB LEU A 4 -17.107 -1.317 2.917 1.00 0.00 C ATOM 66 CG LEU A 4 -18.489 -1.584 3.573 1.00 0.00 C ATOM 67 CD1 LEU A 4 -18.383 -2.736 4.582 1.00 0.00 C ATOM 68 CD2 LEU A 4 -19.064 -0.337 4.267 1.00 0.00 C ATOM 0 H LEU A 4 -16.696 -3.945 2.479 1.00 0.00 H new ATOM 0 HA LEU A 4 -17.368 -1.608 0.791 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -16.338 -1.576 3.644 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -17.026 -0.245 2.736 1.00 0.00 H new ATOM 0 HG LEU A 4 -19.174 -1.856 2.770 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -19.358 -2.914 5.035 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -18.051 -3.639 4.070 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -17.664 -2.474 5.359 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -20.031 -0.580 4.709 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -18.380 -0.008 5.049 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -19.189 0.461 3.535 1.00 0.00 H new ATOM 80 N SER A 5 -15.057 -1.528 -0.024 1.00 0.00 N ATOM 81 CA SER A 5 -13.712 -1.165 -0.461 1.00 0.00 C ATOM 82 C SER A 5 -13.419 0.284 -0.148 1.00 0.00 C ATOM 83 O SER A 5 -14.326 1.094 0.084 1.00 0.00 O ATOM 84 CB SER A 5 -13.516 -1.473 -1.966 1.00 0.00 C ATOM 85 OG SER A 5 -14.688 -2.023 -2.580 1.00 0.00 O ATOM 0 H SER A 5 -15.762 -1.495 -0.761 1.00 0.00 H new ATOM 0 HA SER A 5 -12.997 -1.774 0.093 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.236 -0.557 -2.486 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.688 -2.172 -2.084 1.00 0.00 H new ATOM 0 HG SER A 5 -14.510 -2.197 -3.528 1.00 0.00 H new ATOM 91 N SER A 6 -12.146 0.633 -0.128 1.00 0.00 N ATOM 92 CA SER A 6 -11.715 1.954 0.320 1.00 0.00 C ATOM 93 C SER A 6 -10.231 2.141 0.101 1.00 0.00 C ATOM 94 O SER A 6 -9.600 1.432 -0.695 1.00 0.00 O ATOM 95 CB SER A 6 -12.105 2.187 1.801 1.00 0.00 C ATOM 96 OG SER A 6 -12.838 3.403 2.001 1.00 0.00 O ATOM 0 H SER A 6 -11.385 0.019 -0.418 1.00 0.00 H new ATOM 0 HA SER A 6 -12.232 2.704 -0.279 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.704 1.346 2.150 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.201 2.209 2.410 1.00 0.00 H new ATOM 0 HG SER A 6 -13.059 3.499 2.951 1.00 0.00 H new ATOM 102 N ILE A 7 -9.645 3.099 0.809 1.00 0.00 N ATOM 103 CA ILE A 7 -8.191 3.264 0.798 1.00 0.00 C ATOM 104 C ILE A 7 -7.529 2.562 1.964 1.00 0.00 C ATOM 105 O ILE A 7 -6.366 2.837 2.305 1.00 0.00 O ATOM 106 CB ILE A 7 -7.796 4.800 0.710 1.00 0.00 C ATOM 107 CG1 ILE A 7 -6.792 5.130 -0.442 1.00 0.00 C ATOM 108 CG2 ILE A 7 -7.210 5.401 2.030 1.00 0.00 C ATOM 109 CD1 ILE A 7 -6.430 6.619 -0.624 1.00 0.00 C ATOM 0 H ILE A 7 -10.145 3.769 1.393 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.809 2.779 -0.100 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.760 5.266 0.506 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -5.872 4.573 -0.265 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.212 4.762 -1.378 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.969 6.453 1.875 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.946 5.311 2.829 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.306 4.859 2.307 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.728 6.724 -1.451 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -7.333 7.189 -0.840 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.973 6.997 0.291 1.00 0.00 H new ATOM 121 N GLU A 8 -8.219 1.612 2.566 1.00 0.00 N ATOM 122 CA GLU A 8 -7.652 0.812 3.651 1.00 0.00 C ATOM 123 C GLU A 8 -6.332 0.207 3.236 1.00 0.00 C ATOM 124 O GLU A 8 -5.254 0.743 3.561 1.00 0.00 O ATOM 125 CB GLU A 8 -8.686 -0.272 4.070 1.00 0.00 C ATOM 126 CG GLU A 8 -9.054 -0.355 5.590 1.00 0.00 C ATOM 127 CD GLU A 8 -8.166 0.381 6.598 1.00 0.00 C ATOM 128 OE1 GLU A 8 -8.287 1.475 6.835 1.00 0.00 O ATOM 129 OE2 GLU A 8 -7.222 -0.410 7.181 1.00 0.00 O ATOM 0 H GLU A 8 -9.180 1.369 2.325 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.446 1.447 4.513 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.604 -0.099 3.508 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.301 -1.244 3.761 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.070 0.022 5.706 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.071 -1.408 5.870 1.00 0.00 H new ATOM 136 N GLN A 9 -6.377 -0.922 2.556 1.00 0.00 N ATOM 137 CA GLN A 9 -5.157 -1.528 2.022 1.00 0.00 C ATOM 138 C GLN A 9 -4.738 -0.839 0.742 1.00 0.00 C ATOM 139 O GLN A 9 -5.495 -0.699 -0.225 1.00 0.00 O ATOM 140 CB GLN A 9 -5.362 -3.044 1.823 1.00 0.00 C ATOM 141 CG GLN A 9 -4.316 -3.958 2.577 1.00 0.00 C ATOM 142 CD GLN A 9 -3.826 -5.267 1.959 1.00 0.00 C ATOM 143 OE1 GLN A 9 -4.474 -6.298 2.052 1.00 0.00 O ATOM 144 NE2 GLN A 9 -2.673 -5.306 1.334 1.00 0.00 N ATOM 0 H GLN A 9 -7.233 -1.440 2.358 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.347 -1.395 2.739 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -6.364 -3.308 2.160 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.316 -3.266 0.757 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.435 -3.345 2.767 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.748 -4.205 3.547 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.113 -4.458 1.243 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.336 -6.184 0.939 1.00 0.00 H new ATOM 153 N ALA A 10 -3.485 -0.438 0.700 1.00 0.00 N ATOM 154 CA ALA A 10 -2.903 0.468 -0.289 1.00 0.00 C ATOM 155 C ALA A 10 -1.781 1.235 0.388 1.00 0.00 C ATOM 156 O ALA A 10 -2.071 2.038 1.310 1.00 0.00 O ATOM 157 CB ALA A 10 -3.986 1.417 -0.823 1.00 0.00 C ATOM 0 H ALA A 10 -2.801 -0.748 1.390 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.503 -0.085 -1.139 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.548 2.091 -1.560 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.781 0.836 -1.290 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.398 1.999 0.001 1.00 0.00 H new ATOM 163 N CYS A 11 -0.535 1.075 0.011 1.00 0.00 N ATOM 164 CA CYS A 11 0.591 1.542 0.813 1.00 0.00 C ATOM 165 C CYS A 11 0.600 3.044 0.973 1.00 0.00 C ATOM 166 O CYS A 11 -0.218 3.779 0.405 1.00 0.00 O ATOM 167 CB CYS A 11 1.883 1.015 0.152 1.00 0.00 C ATOM 168 SG CYS A 11 2.328 2.040 -1.264 1.00 0.00 S ATOM 0 H CYS A 11 -0.264 0.618 -0.860 1.00 0.00 H new ATOM 0 HA CYS A 11 0.508 1.154 1.828 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.696 1.014 0.878 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.740 -0.017 -0.169 1.00 0.00 H new ATOM 173 N ASP A 12 1.560 3.541 1.737 1.00 0.00 N ATOM 174 CA ASP A 12 1.721 4.971 1.988 1.00 0.00 C ATOM 175 C ASP A 12 1.964 5.720 0.700 1.00 0.00 C ATOM 176 O ASP A 12 1.330 6.740 0.410 1.00 0.00 O ATOM 177 CB ASP A 12 2.874 5.217 3.002 1.00 0.00 C ATOM 178 CG ASP A 12 3.886 6.320 2.659 1.00 0.00 C ATOM 179 OD1 ASP A 12 4.871 6.124 1.958 1.00 0.00 O ATOM 180 OD2 ASP A 12 3.605 7.429 3.186 1.00 0.00 O ATOM 0 H ASP A 12 2.257 2.962 2.206 1.00 0.00 H new ATOM 0 HA ASP A 12 0.796 5.350 2.423 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.429 5.455 3.968 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.421 4.282 3.125 1.00 0.00 H new ATOM 185 N ILE A 13 2.866 5.201 -0.111 1.00 0.00 N ATOM 186 CA ILE A 13 3.346 5.894 -1.304 1.00 0.00 C ATOM 187 C ILE A 13 2.248 6.150 -2.306 1.00 0.00 C ATOM 188 O ILE A 13 2.343 7.039 -3.164 1.00 0.00 O ATOM 189 CB ILE A 13 4.554 5.098 -1.958 1.00 0.00 C ATOM 190 CG1 ILE A 13 5.899 5.256 -1.172 1.00 0.00 C ATOM 191 CG2 ILE A 13 4.832 5.468 -3.446 1.00 0.00 C ATOM 192 CD1 ILE A 13 6.334 6.727 -1.002 1.00 0.00 C ATOM 0 H ILE A 13 3.291 4.285 0.034 1.00 0.00 H new ATOM 0 HA ILE A 13 3.705 6.874 -0.989 1.00 0.00 H new ATOM 0 HB ILE A 13 4.213 4.064 -1.908 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.793 4.799 -0.188 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.684 4.710 -1.695 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.672 4.880 -3.816 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.947 5.255 -4.045 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.072 6.529 -3.518 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.273 6.767 -0.449 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.471 7.182 -1.983 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.566 7.272 -0.453 1.00 0.00 H new ATOM 204 N CYS A 14 1.209 5.336 -2.266 1.00 0.00 N ATOM 205 CA CYS A 14 0.050 5.514 -3.135 1.00 0.00 C ATOM 206 C CYS A 14 -0.844 6.614 -2.606 1.00 0.00 C ATOM 207 O CYS A 14 -1.515 7.345 -3.345 1.00 0.00 O ATOM 208 CB CYS A 14 -0.671 4.159 -3.289 1.00 0.00 C ATOM 209 SG CYS A 14 0.184 3.147 -4.533 1.00 0.00 S ATOM 0 H CYS A 14 1.140 4.537 -1.636 1.00 0.00 H new ATOM 0 HA CYS A 14 0.361 5.835 -4.129 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.691 3.636 -2.333 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.707 4.319 -3.587 1.00 0.00 H new ATOM 214 N ARG A 15 -0.897 6.731 -1.290 1.00 0.00 N ATOM 215 CA ARG A 15 -1.572 7.861 -0.651 1.00 0.00 C ATOM 216 C ARG A 15 -1.087 9.175 -1.217 1.00 0.00 C ATOM 217 O ARG A 15 -1.800 9.920 -1.909 1.00 0.00 O ATOM 218 CB ARG A 15 -1.360 7.776 0.887 1.00 0.00 C ATOM 219 CG ARG A 15 -2.503 7.053 1.655 1.00 0.00 C ATOM 220 CD ARG A 15 -2.086 6.578 3.053 1.00 0.00 C ATOM 221 NE ARG A 15 -3.258 6.712 3.955 1.00 0.00 N ATOM 222 CZ ARG A 15 -3.500 7.741 4.756 1.00 0.00 C ATOM 223 NH1 ARG A 15 -2.730 8.782 4.865 1.00 0.00 N ATOM 224 NH2 ARG A 15 -4.571 7.699 5.467 1.00 0.00 N ATOM 0 H ARG A 15 -0.484 6.062 -0.640 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.641 7.811 -0.858 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.422 7.257 1.084 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.255 8.786 1.283 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.354 7.728 1.747 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.838 6.195 1.072 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.749 5.542 3.018 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.251 7.172 3.423 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.934 5.948 3.959 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.875 8.844 4.312 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.981 9.537 5.503 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.196 6.895 5.401 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.796 8.469 6.097 1.00 0.00 H new ATOM 238 N LEU A 16 0.182 9.467 -1.004 1.00 0.00 N ATOM 239 CA LEU A 16 0.785 10.772 -1.250 1.00 0.00 C ATOM 240 C LEU A 16 0.814 11.063 -2.732 1.00 0.00 C ATOM 241 O LEU A 16 0.421 12.130 -3.216 1.00 0.00 O ATOM 242 CB LEU A 16 2.223 10.828 -0.651 1.00 0.00 C ATOM 243 CG LEU A 16 2.367 10.826 0.894 1.00 0.00 C ATOM 244 CD1 LEU A 16 3.275 9.693 1.403 1.00 0.00 C ATOM 245 CD2 LEU A 16 2.915 12.180 1.374 1.00 0.00 C ATOM 0 H LEU A 16 0.847 8.783 -0.643 1.00 0.00 H new ATOM 0 HA LEU A 16 0.180 11.535 -0.760 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.781 9.976 -1.040 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.709 11.727 -1.031 1.00 0.00 H new ATOM 0 HG LEU A 16 1.372 10.656 1.305 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.340 9.739 2.490 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.858 8.731 1.105 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.271 9.805 0.975 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.013 12.169 2.460 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.892 12.358 0.924 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.230 12.975 1.079 1.00 0.00 H new ATOM 257 N LYS A 17 1.275 10.072 -3.485 1.00 0.00 N ATOM 258 CA LYS A 17 1.512 10.239 -4.916 1.00 0.00 C ATOM 259 C LYS A 17 0.226 10.196 -5.709 1.00 0.00 C ATOM 260 O LYS A 17 0.162 10.636 -6.865 1.00 0.00 O ATOM 261 CB LYS A 17 2.490 9.135 -5.408 1.00 0.00 C ATOM 262 CG LYS A 17 3.973 9.445 -5.079 1.00 0.00 C ATOM 263 CD LYS A 17 4.913 8.239 -5.197 1.00 0.00 C ATOM 264 CE LYS A 17 5.668 8.327 -6.530 1.00 0.00 C ATOM 265 NZ LYS A 17 6.259 9.672 -6.660 1.00 0.00 N ATOM 0 H LYS A 17 1.493 9.141 -3.129 1.00 0.00 H new ATOM 0 HA LYS A 17 1.955 11.222 -5.076 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.214 8.184 -4.952 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.381 9.015 -6.486 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.324 10.231 -5.748 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.033 9.839 -4.065 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.617 8.227 -4.365 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.344 7.311 -5.147 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.449 7.567 -6.571 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.989 8.132 -7.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.196 9.598 -7.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.642 10.267 -7.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.356 10.101 -5.718 1.00 0.00 H new ATOM 279 N LYS A 18 -0.803 9.629 -5.112 1.00 0.00 N ATOM 280 CA LYS A 18 -2.037 9.334 -5.840 1.00 0.00 C ATOM 281 C LYS A 18 -1.720 8.378 -6.985 1.00 0.00 C ATOM 282 O LYS A 18 -1.703 8.704 -8.176 1.00 0.00 O ATOM 283 CB LYS A 18 -2.742 10.608 -6.370 1.00 0.00 C ATOM 284 CG LYS A 18 -3.702 11.240 -5.326 1.00 0.00 C ATOM 285 CD LYS A 18 -3.823 12.764 -5.382 1.00 0.00 C ATOM 286 CE LYS A 18 -5.304 13.163 -5.327 1.00 0.00 C ATOM 287 NZ LYS A 18 -6.067 12.146 -4.582 1.00 0.00 N ATOM 0 H LYS A 18 -0.817 9.361 -4.128 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.735 8.869 -5.143 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.989 11.342 -6.657 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.304 10.359 -7.270 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.694 10.809 -5.462 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.365 10.956 -4.329 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.283 13.213 -4.548 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.367 13.142 -6.297 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.411 14.135 -4.846 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.701 13.262 -6.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.949 12.566 -4.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.293 11.351 -5.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.498 11.802 -3.782 1.00 0.00 H new ATOM 301 N LEU A 19 -1.455 7.143 -6.599 1.00 0.00 N ATOM 302 CA LEU A 19 -0.969 6.095 -7.490 1.00 0.00 C ATOM 303 C LEU A 19 -1.909 4.907 -7.436 1.00 0.00 C ATOM 304 O LEU A 19 -2.635 4.701 -6.455 1.00 0.00 O ATOM 305 CB LEU A 19 0.473 5.657 -7.105 1.00 0.00 C ATOM 306 CG LEU A 19 1.708 6.244 -7.841 1.00 0.00 C ATOM 307 CD1 LEU A 19 1.360 7.592 -8.486 1.00 0.00 C ATOM 308 CD2 LEU A 19 2.921 6.421 -6.911 1.00 0.00 C ATOM 0 H LEU A 19 -1.573 6.830 -5.636 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.939 6.489 -8.506 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.600 5.873 -6.044 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.519 4.574 -7.217 1.00 0.00 H new ATOM 0 HG LEU A 19 1.982 5.523 -8.611 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.237 7.988 -8.997 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.553 7.454 -9.205 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.042 8.293 -7.714 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.756 6.834 -7.477 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.661 7.100 -6.099 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.206 5.454 -6.497 1.00 0.00 H new ATOM 320 N LYS A 20 -1.935 4.125 -8.499 1.00 0.00 N ATOM 321 CA LYS A 20 -2.664 2.856 -8.503 1.00 0.00 C ATOM 322 C LYS A 20 -1.823 1.765 -7.882 1.00 0.00 C ATOM 323 O LYS A 20 -0.624 1.630 -8.168 1.00 0.00 O ATOM 324 CB LYS A 20 -3.074 2.483 -9.953 1.00 0.00 C ATOM 325 CG LYS A 20 -3.348 3.712 -10.856 1.00 0.00 C ATOM 326 CD LYS A 20 -3.366 3.417 -12.358 1.00 0.00 C ATOM 327 CE LYS A 20 -4.771 3.693 -12.912 1.00 0.00 C ATOM 328 NZ LYS A 20 -5.002 5.149 -12.948 1.00 0.00 N ATOM 0 H LYS A 20 -1.461 4.341 -9.376 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.570 2.965 -7.907 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.283 1.882 -10.402 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.968 1.860 -9.920 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.308 4.145 -10.574 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.587 4.467 -10.658 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.632 4.038 -12.871 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.088 2.379 -12.540 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.869 3.273 -13.913 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.522 3.209 -12.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.796 5.359 -13.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.227 5.489 -11.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.146 5.628 -13.293 1.00 0.00 H new ATOM 342 N CYS A 21 -2.425 0.983 -7.007 1.00 0.00 N ATOM 343 CA CYS A 21 -1.684 0.010 -6.208 1.00 0.00 C ATOM 344 C CYS A 21 -2.047 -1.402 -6.603 1.00 0.00 C ATOM 345 O CYS A 21 -2.952 -2.020 -6.019 1.00 0.00 O ATOM 346 CB CYS A 21 -1.960 0.308 -4.718 1.00 0.00 C ATOM 347 SG CYS A 21 -0.621 -0.240 -3.632 1.00 0.00 S ATOM 0 H CYS A 21 -3.429 0.998 -6.827 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.613 0.098 -6.389 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.111 1.380 -4.589 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.887 -0.182 -4.420 1.00 0.00 H new ATOM 352 N SER A 22 -1.398 -1.926 -7.625 1.00 0.00 N ATOM 353 CA SER A 22 -1.493 -3.340 -7.986 1.00 0.00 C ATOM 354 C SER A 22 -1.552 -4.245 -6.774 1.00 0.00 C ATOM 355 O SER A 22 -2.123 -5.349 -6.827 1.00 0.00 O ATOM 356 CB SER A 22 -0.333 -3.734 -8.934 1.00 0.00 C ATOM 357 OG SER A 22 0.898 -3.076 -8.614 1.00 0.00 O ATOM 0 H SER A 22 -0.785 -1.386 -8.236 1.00 0.00 H new ATOM 0 HA SER A 22 -2.435 -3.479 -8.516 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.185 -4.813 -8.889 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.612 -3.493 -9.960 1.00 0.00 H new ATOM 0 HG SER A 22 1.594 -3.362 -9.241 1.00 0.00 H new ATOM 363 N LYS A 23 -0.937 -3.847 -5.677 1.00 0.00 N ATOM 364 CA LYS A 23 -1.115 -4.477 -4.372 1.00 0.00 C ATOM 365 C LYS A 23 -0.224 -5.680 -4.203 1.00 0.00 C ATOM 366 O LYS A 23 -0.714 -6.844 -4.350 1.00 0.00 O ATOM 367 CB LYS A 23 -2.623 -4.891 -4.210 1.00 0.00 C ATOM 368 CG LYS A 23 -3.538 -3.687 -3.888 1.00 0.00 C ATOM 369 CD LYS A 23 -4.901 -3.665 -4.586 1.00 0.00 C ATOM 370 CE LYS A 23 -5.748 -2.523 -4.005 1.00 0.00 C ATOM 371 NZ LYS A 23 -6.327 -2.947 -2.717 1.00 0.00 N ATOM 0 H LYS A 23 -0.286 -3.062 -5.662 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.835 -3.760 -3.600 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.966 -5.368 -5.128 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.709 -5.631 -3.415 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.705 -3.662 -2.811 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.005 -2.773 -4.149 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.771 -3.527 -5.659 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.410 -4.619 -4.446 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.132 -1.635 -3.864 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.542 -2.254 -4.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.321 -2.645 -2.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.275 -3.983 -2.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.794 -2.513 -1.937 1.00 0.00 H new ATOM 385 N GLU A 24 1.061 -5.575 -3.938 1.00 0.00 N ATOM 386 CA GLU A 24 1.999 -6.703 -3.898 1.00 0.00 C ATOM 387 C GLU A 24 2.959 -6.540 -2.743 1.00 0.00 C ATOM 388 O GLU A 24 3.206 -5.441 -2.233 1.00 0.00 O ATOM 389 CB GLU A 24 2.744 -6.838 -5.259 1.00 0.00 C ATOM 390 CG GLU A 24 3.187 -5.558 -6.056 1.00 0.00 C ATOM 391 CD GLU A 24 4.328 -5.680 -7.066 1.00 0.00 C ATOM 392 OE1 GLU A 24 5.559 -5.823 -6.502 1.00 0.00 O ATOM 393 OE2 GLU A 24 4.161 -5.653 -8.183 1.00 0.00 O ATOM 0 H GLU A 24 1.506 -4.680 -3.737 1.00 0.00 H new ATOM 0 HA GLU A 24 1.444 -7.627 -3.738 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.641 -7.430 -5.078 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.104 -7.423 -5.920 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.313 -5.181 -6.588 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.470 -4.797 -5.328 1.00 0.00 H new ATOM 400 N LYS A 25 3.549 -7.651 -2.331 1.00 0.00 N ATOM 401 CA LYS A 25 4.289 -7.709 -1.076 1.00 0.00 C ATOM 402 C LYS A 25 5.737 -8.096 -1.278 1.00 0.00 C ATOM 403 O LYS A 25 6.066 -9.020 -2.037 1.00 0.00 O ATOM 404 CB LYS A 25 3.603 -8.731 -0.121 1.00 0.00 C ATOM 405 CG LYS A 25 2.072 -8.575 0.069 1.00 0.00 C ATOM 406 CD LYS A 25 1.280 -7.577 -0.776 1.00 0.00 C ATOM 407 CE LYS A 25 0.170 -8.329 -1.531 1.00 0.00 C ATOM 408 NZ LYS A 25 -1.074 -8.293 -0.744 1.00 0.00 N ATOM 0 H LYS A 25 3.531 -8.530 -2.849 1.00 0.00 H new ATOM 0 HA LYS A 25 4.278 -6.710 -0.639 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.800 -9.735 -0.496 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.078 -8.657 0.857 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.627 -9.557 -0.092 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.903 -8.316 1.114 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.846 -6.806 -0.140 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.941 -7.074 -1.482 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.008 -7.873 -2.508 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.471 -9.362 -1.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.823 -8.802 -1.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.915 -8.747 0.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.364 -7.305 -0.598 1.00 0.00 H new ATOM 422 N PRO A 26 6.626 -7.407 -0.590 1.00 0.00 N ATOM 423 CA PRO A 26 6.342 -6.211 0.327 1.00 0.00 C ATOM 424 C PRO A 26 5.847 -4.955 -0.358 1.00 0.00 C ATOM 425 O PRO A 26 4.837 -4.342 0.054 1.00 0.00 O ATOM 426 CB PRO A 26 7.657 -5.888 1.021 1.00 0.00 C ATOM 427 CG PRO A 26 8.669 -6.307 -0.063 1.00 0.00 C ATOM 428 CD PRO A 26 8.092 -7.643 -0.553 1.00 0.00 C ATOM 0 HA PRO A 26 5.531 -6.505 0.994 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.740 -4.832 1.277 1.00 0.00 H new ATOM 0 HB3 PRO A 26 7.785 -6.451 1.945 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.732 -5.573 -0.866 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.674 -6.423 0.342 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.479 -7.908 -1.537 1.00 0.00 H new ATOM 0 HD3 PRO A 26 8.348 -8.460 0.121 1.00 0.00 H new ATOM 436 N LYS A 27 6.523 -4.506 -1.396 1.00 0.00 N ATOM 437 CA LYS A 27 6.251 -3.221 -2.045 1.00 0.00 C ATOM 438 C LYS A 27 5.474 -3.439 -3.319 1.00 0.00 C ATOM 439 O LYS A 27 5.665 -4.478 -3.996 1.00 0.00 O ATOM 440 CB LYS A 27 7.593 -2.482 -2.327 1.00 0.00 C ATOM 441 CG LYS A 27 8.596 -2.571 -1.150 1.00 0.00 C ATOM 442 CD LYS A 27 10.076 -2.515 -1.537 1.00 0.00 C ATOM 443 CE LYS A 27 10.353 -3.527 -2.655 1.00 0.00 C ATOM 444 NZ LYS A 27 11.016 -4.717 -2.094 1.00 0.00 N ATOM 0 H LYS A 27 7.290 -5.024 -1.825 1.00 0.00 H new ATOM 0 HA LYS A 27 5.647 -2.600 -1.383 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.052 -2.905 -3.221 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.385 -1.434 -2.541 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.389 -1.755 -0.457 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.415 -3.501 -0.611 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.338 -1.510 -1.869 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.698 -2.736 -0.670 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.419 -3.813 -3.139 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.983 -3.074 -3.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.721 -5.561 -2.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.048 -4.606 -2.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.748 -4.825 -1.095 1.00 0.00 H new ATOM 458 N CYS A 28 4.576 -2.537 -3.667 1.00 0.00 N ATOM 459 CA CYS A 28 3.939 -2.586 -4.978 1.00 0.00 C ATOM 460 C CYS A 28 5.009 -2.592 -6.056 1.00 0.00 C ATOM 461 O CYS A 28 6.226 -2.586 -5.807 1.00 0.00 O ATOM 462 CB CYS A 28 2.967 -1.401 -5.195 1.00 0.00 C ATOM 463 SG CYS A 28 3.503 0.185 -4.503 1.00 0.00 S ATOM 0 H CYS A 28 4.271 -1.768 -3.071 1.00 0.00 H new ATOM 0 HA CYS A 28 3.349 -3.501 -5.034 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.809 -1.275 -6.266 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.002 -1.660 -4.759 1.00 0.00 H new ATOM 468 N ALA A 29 4.565 -2.552 -7.298 1.00 0.00 N ATOM 469 CA ALA A 29 5.451 -2.312 -8.433 1.00 0.00 C ATOM 470 C ALA A 29 6.190 -0.997 -8.242 1.00 0.00 C ATOM 471 O ALA A 29 7.376 -0.837 -8.545 1.00 0.00 O ATOM 472 CB ALA A 29 4.579 -2.293 -9.699 1.00 0.00 C ATOM 0 H ALA A 29 3.586 -2.684 -7.553 1.00 0.00 H new ATOM 0 HA ALA A 29 6.206 -3.094 -8.520 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.208 -2.115 -10.571 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.072 -3.252 -9.806 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.838 -1.498 -9.618 1.00 0.00 H new ATOM 478 N LYS A 30 5.457 -0.001 -7.772 1.00 0.00 N ATOM 479 CA LYS A 30 5.965 1.338 -7.484 1.00 0.00 C ATOM 480 C LYS A 30 7.229 1.379 -6.647 1.00 0.00 C ATOM 481 O LYS A 30 8.314 1.748 -7.109 1.00 0.00 O ATOM 482 CB LYS A 30 4.857 2.129 -6.710 1.00 0.00 C ATOM 483 CG LYS A 30 4.608 3.576 -7.188 1.00 0.00 C ATOM 484 CD LYS A 30 5.202 3.964 -8.542 1.00 0.00 C ATOM 485 CE LYS A 30 4.177 4.793 -9.330 1.00 0.00 C ATOM 486 NZ LYS A 30 4.360 4.543 -10.773 1.00 0.00 N ATOM 0 H LYS A 30 4.462 -0.101 -7.573 1.00 0.00 H new ATOM 0 HA LYS A 30 6.217 1.775 -8.450 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.921 1.575 -6.786 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.127 2.156 -5.654 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.531 3.740 -7.229 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.005 4.256 -6.435 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.118 4.538 -8.399 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.471 3.069 -9.103 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.165 4.525 -9.027 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.305 5.854 -9.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.668 5.102 -11.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.323 4.819 -11.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.218 3.532 -10.971 1.00 0.00 H new ATOM 500 N CYS A 31 7.077 1.092 -5.366 1.00 0.00 N ATOM 501 CA CYS A 31 8.159 1.269 -4.402 1.00 0.00 C ATOM 502 C CYS A 31 9.366 0.444 -4.782 1.00 0.00 C ATOM 503 O CYS A 31 10.514 0.891 -4.666 1.00 0.00 O ATOM 504 CB CYS A 31 7.628 0.949 -2.990 1.00 0.00 C ATOM 505 SG CYS A 31 6.179 1.961 -2.611 1.00 0.00 S ATOM 0 H CYS A 31 6.211 0.733 -4.964 1.00 0.00 H new ATOM 0 HA CYS A 31 8.498 2.305 -4.406 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.368 -0.107 -2.924 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.409 1.132 -2.252 1.00 0.00 H new ATOM 510 N LEU A 32 9.123 -0.749 -5.290 1.00 0.00 N ATOM 511 CA LEU A 32 10.222 -1.628 -5.703 1.00 0.00 C ATOM 512 C LEU A 32 11.030 -0.961 -6.802 1.00 0.00 C ATOM 513 O LEU A 32 12.267 -0.977 -6.810 1.00 0.00 O ATOM 514 CB LEU A 32 9.666 -3.014 -6.133 1.00 0.00 C ATOM 515 CG LEU A 32 10.668 -4.132 -6.525 1.00 0.00 C ATOM 516 CD1 LEU A 32 9.975 -5.503 -6.499 1.00 0.00 C ATOM 517 CD2 LEU A 32 11.309 -3.905 -7.904 1.00 0.00 C ATOM 0 H LEU A 32 8.190 -1.136 -5.429 1.00 0.00 H new ATOM 0 HA LEU A 32 10.894 -1.800 -4.862 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.053 -3.392 -5.315 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.001 -2.854 -6.982 1.00 0.00 H new ATOM 0 HG LEU A 32 11.469 -4.104 -5.786 1.00 0.00 H new ATOM 0 HD11 LEU A 32 10.690 -6.277 -6.776 1.00 0.00 H new ATOM 0 HD12 LEU A 32 9.597 -5.701 -5.496 1.00 0.00 H new ATOM 0 HD13 LEU A 32 9.146 -5.505 -7.206 1.00 0.00 H new ATOM 0 HD21 LEU A 32 12.000 -4.719 -8.123 1.00 0.00 H new ATOM 0 HD22 LEU A 32 10.531 -3.875 -8.667 1.00 0.00 H new ATOM 0 HD23 LEU A 32 11.851 -2.960 -7.902 1.00 0.00 H new ATOM 529 N LYS A 33 10.323 -0.292 -7.693 1.00 0.00 N ATOM 530 CA LYS A 33 10.958 0.362 -8.836 1.00 0.00 C ATOM 531 C LYS A 33 11.855 1.491 -8.364 1.00 0.00 C ATOM 532 O LYS A 33 12.871 1.848 -8.971 1.00 0.00 O ATOM 533 CB LYS A 33 9.882 0.928 -9.806 1.00 0.00 C ATOM 534 CG LYS A 33 9.122 -0.129 -10.650 1.00 0.00 C ATOM 535 CD LYS A 33 9.188 0.075 -12.166 1.00 0.00 C ATOM 536 CE LYS A 33 9.824 -1.156 -12.825 1.00 0.00 C ATOM 537 NZ LYS A 33 10.992 -0.738 -13.622 1.00 0.00 N ATOM 0 H LYS A 33 9.310 -0.184 -7.653 1.00 0.00 H new ATOM 0 HA LYS A 33 11.559 -0.380 -9.363 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.155 1.494 -9.224 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.364 1.632 -10.485 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.523 -1.115 -10.415 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.076 -0.130 -10.345 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.187 0.237 -12.565 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.771 0.966 -12.398 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.128 -1.873 -12.063 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.096 -1.658 -13.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.424 -1.572 -14.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.689 -0.069 -14.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.689 -0.278 -13.002 1.00 0.00 H new ATOM 551 N ASN A 34 11.452 2.095 -7.264 1.00 0.00 N ATOM 552 CA ASN A 34 12.036 3.339 -6.769 1.00 0.00 C ATOM 553 C ASN A 34 12.782 3.188 -5.467 1.00 0.00 C ATOM 554 O ASN A 34 13.310 4.182 -4.927 1.00 0.00 O ATOM 555 CB ASN A 34 10.853 4.353 -6.602 1.00 0.00 C ATOM 556 CG ASN A 34 10.009 4.586 -7.860 1.00 0.00 C ATOM 557 OD1 ASN A 34 9.533 3.652 -8.496 1.00 0.00 O ATOM 558 ND2 ASN A 34 9.816 5.800 -8.296 1.00 0.00 N ATOM 0 H ASN A 34 10.700 1.736 -6.676 1.00 0.00 H new ATOM 0 HA ASN A 34 12.783 3.684 -7.483 1.00 0.00 H new ATOM 0 HB2 ASN A 34 10.199 3.996 -5.807 1.00 0.00 H new ATOM 0 HB3 ASN A 34 11.260 5.310 -6.275 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.279 5.956 -9.149 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.202 6.593 -7.784 1.00 0.00 H new ATOM 565 N ASN A 35 12.888 1.980 -4.945 1.00 0.00 N ATOM 566 CA ASN A 35 13.428 1.780 -3.599 1.00 0.00 C ATOM 567 C ASN A 35 12.765 2.725 -2.619 1.00 0.00 C ATOM 568 O ASN A 35 13.305 3.767 -2.229 1.00 0.00 O ATOM 569 CB ASN A 35 14.968 1.994 -3.631 1.00 0.00 C ATOM 570 CG ASN A 35 15.698 2.296 -2.317 1.00 0.00 C ATOM 571 OD1 ASN A 35 16.792 2.840 -2.289 1.00 0.00 O ATOM 572 ND2 ASN A 35 15.115 1.985 -1.195 1.00 0.00 N ATOM 0 H ASN A 35 12.611 1.123 -5.423 1.00 0.00 H new ATOM 0 HA ASN A 35 13.220 0.763 -3.267 1.00 0.00 H new ATOM 0 HB2 ASN A 35 15.417 1.098 -4.060 1.00 0.00 H new ATOM 0 HB3 ASN A 35 15.173 2.814 -4.319 1.00 0.00 H new ATOM 0 HD21 ASN A 35 15.571 2.196 -0.308 1.00 0.00 H new ATOM 0 HD22 ASN A 35 14.202 1.531 -1.204 1.00 0.00 H new ATOM 579 N TRP A 36 11.553 2.384 -2.229 1.00 0.00 N ATOM 580 CA TRP A 36 10.723 3.196 -1.341 1.00 0.00 C ATOM 581 C TRP A 36 10.301 2.389 -0.136 1.00 0.00 C ATOM 582 O TRP A 36 10.513 1.165 -0.060 1.00 0.00 O ATOM 583 CB TRP A 36 9.476 3.678 -2.135 1.00 0.00 C ATOM 584 CG TRP A 36 9.746 4.841 -3.095 1.00 0.00 C ATOM 585 CD1 TRP A 36 10.855 5.711 -3.026 1.00 0.00 C ATOM 586 CD2 TRP A 36 8.995 5.264 -4.170 1.00 0.00 C ATOM 587 NE1 TRP A 36 10.806 6.693 -4.035 1.00 0.00 N ATOM 588 CE2 TRP A 36 9.642 6.395 -4.728 1.00 0.00 C ATOM 589 CE3 TRP A 36 7.810 4.747 -4.753 1.00 0.00 C ATOM 590 CZ2 TRP A 36 9.076 7.054 -5.841 1.00 0.00 C ATOM 591 CZ3 TRP A 36 7.280 5.407 -5.865 1.00 0.00 C ATOM 592 CH2 TRP A 36 7.909 6.535 -6.408 1.00 0.00 C ATOM 0 H TRP A 36 11.102 1.518 -2.523 1.00 0.00 H new ATOM 0 HA TRP A 36 11.290 4.057 -0.987 1.00 0.00 H new ATOM 0 HB2 TRP A 36 9.076 2.839 -2.704 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.704 3.979 -1.427 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.643 5.634 -2.291 1.00 0.00 H new ATOM 0 HE1 TRP A 36 11.470 7.446 -4.214 1.00 0.00 H new ATOM 0 HE3 TRP A 36 7.331 3.868 -4.349 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 9.536 7.943 -6.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 6.369 5.041 -6.314 1.00 0.00 H new ATOM 0 HH2 TRP A 36 7.485 7.011 -7.279 1.00 0.00 H new ATOM 603 N GLU A 37 9.668 3.044 0.819 1.00 0.00 N ATOM 604 CA GLU A 37 9.263 2.385 2.058 1.00 0.00 C ATOM 605 C GLU A 37 7.780 2.096 2.046 1.00 0.00 C ATOM 606 O GLU A 37 7.001 2.654 2.827 1.00 0.00 O ATOM 607 CB GLU A 37 9.664 3.286 3.259 1.00 0.00 C ATOM 608 CG GLU A 37 9.589 2.646 4.685 1.00 0.00 C ATOM 609 CD GLU A 37 10.252 3.369 5.859 1.00 0.00 C ATOM 610 OE1 GLU A 37 9.982 4.532 6.042 1.00 0.00 O ATOM 611 OE2 GLU A 37 11.119 2.854 6.554 1.00 0.00 O ATOM 0 H GLU A 37 9.421 4.032 0.766 1.00 0.00 H new ATOM 0 HA GLU A 37 9.773 1.426 2.153 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.685 3.632 3.097 1.00 0.00 H new ATOM 0 HB3 GLU A 37 9.023 4.168 3.250 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.535 2.515 4.932 1.00 0.00 H new ATOM 0 HG3 GLU A 37 10.028 1.650 4.622 1.00 0.00 H new ATOM 618 N CYS A 38 7.369 1.247 1.124 1.00 0.00 N ATOM 619 CA CYS A 38 6.006 0.730 1.072 1.00 0.00 C ATOM 620 C CYS A 38 5.492 0.359 2.443 1.00 0.00 C ATOM 621 O CYS A 38 5.715 -0.748 2.948 1.00 0.00 O ATOM 622 CB CYS A 38 5.979 -0.479 0.114 1.00 0.00 C ATOM 623 SG CYS A 38 4.265 -0.909 -0.277 1.00 0.00 S ATOM 0 H CYS A 38 7.972 0.891 0.382 1.00 0.00 H new ATOM 0 HA CYS A 38 5.340 1.509 0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.523 -0.243 -0.801 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.482 -1.330 0.573 1.00 0.00 H new ATOM 628 N ARG A 39 4.768 1.277 3.056 1.00 0.00 N ATOM 629 CA ARG A 39 4.128 1.024 4.344 1.00 0.00 C ATOM 630 C ARG A 39 2.658 0.697 4.211 1.00 0.00 C ATOM 631 O ARG A 39 1.779 1.524 3.944 1.00 0.00 O ATOM 632 CB ARG A 39 4.352 2.244 5.288 1.00 0.00 C ATOM 633 CG ARG A 39 5.586 2.059 6.227 1.00 0.00 C ATOM 634 CD ARG A 39 5.225 1.678 7.669 1.00 0.00 C ATOM 635 NE ARG A 39 6.490 1.378 8.389 1.00 0.00 N ATOM 636 CZ ARG A 39 6.787 0.266 9.046 1.00 0.00 C ATOM 637 NH1 ARG A 39 5.985 -0.749 9.167 1.00 0.00 N ATOM 638 NH2 ARG A 39 7.948 0.192 9.597 1.00 0.00 N ATOM 0 H ARG A 39 4.605 2.212 2.684 1.00 0.00 H new ATOM 0 HA ARG A 39 4.594 0.140 4.779 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.489 3.143 4.687 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.459 2.399 5.894 1.00 0.00 H new ATOM 0 HG2 ARG A 39 6.234 1.288 5.810 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.161 2.985 6.240 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.691 2.493 8.157 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.564 0.812 7.681 1.00 0.00 H new ATOM 0 HE ARG A 39 7.205 2.105 8.376 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.059 -0.721 8.741 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.282 -1.574 9.688 1.00 0.00 H new ATOM 0 HH21 ARG A 39 8.600 0.972 9.519 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.216 -0.647 10.112 1.00 0.00 H new ATOM 652 N TYR A 40 2.326 -0.560 4.508 1.00 0.00 N ATOM 653 CA TYR A 40 0.947 -1.036 4.519 1.00 0.00 C ATOM 654 C TYR A 40 0.393 -1.013 5.928 1.00 0.00 C ATOM 655 O TYR A 40 -0.806 -0.806 6.154 1.00 0.00 O ATOM 656 CB TYR A 40 0.847 -2.497 3.994 1.00 0.00 C ATOM 657 CG TYR A 40 1.002 -2.783 2.498 1.00 0.00 C ATOM 658 CD1 TYR A 40 0.201 -2.136 1.551 1.00 0.00 C ATOM 659 CD2 TYR A 40 1.900 -3.772 2.079 1.00 0.00 C ATOM 660 CE1 TYR A 40 0.305 -2.471 0.202 1.00 0.00 C ATOM 661 CE2 TYR A 40 1.999 -4.104 0.729 1.00 0.00 C ATOM 662 CZ TYR A 40 1.102 -3.549 -0.182 1.00 0.00 C ATOM 663 OH TYR A 40 1.007 -4.054 -1.447 1.00 0.00 O ATOM 0 H TYR A 40 3.010 -1.277 4.748 1.00 0.00 H new ATOM 0 HA TYR A 40 0.376 -0.373 3.869 1.00 0.00 H new ATOM 0 HB2 TYR A 40 1.604 -3.082 4.516 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -0.124 -2.886 4.300 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.499 -1.376 1.866 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.518 -4.280 2.805 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -0.229 -1.899 -0.542 1.00 0.00 H new ATOM 0 HE2 TYR A 40 2.765 -4.786 0.391 1.00 0.00 H new ATOM 0 HH TYR A 40 1.849 -4.495 -1.687 1.00 0.00 H new ATOM 673 N SER A 41 1.265 -1.207 6.900 1.00 0.00 N ATOM 674 CA SER A 41 0.870 -1.299 8.303 1.00 0.00 C ATOM 675 C SER A 41 -0.143 -2.400 8.517 1.00 0.00 C ATOM 676 O SER A 41 -1.292 -2.157 8.888 1.00 0.00 O ATOM 677 CB SER A 41 0.344 0.063 8.824 1.00 0.00 C ATOM 678 OG SER A 41 1.291 1.123 8.649 1.00 0.00 O ATOM 0 H SER A 41 2.268 -1.306 6.744 1.00 0.00 H new ATOM 0 HA SER A 41 1.757 -1.555 8.883 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.579 0.316 8.302 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.097 -0.028 9.882 1.00 0.00 H new ATOM 0 HG SER A 41 0.912 1.960 8.991 1.00 0.00 H new ATOM 684 N PRO A 42 0.283 -3.628 8.290 1.00 0.00 N ATOM 685 CA PRO A 42 -0.523 -4.911 8.505 1.00 0.00 C ATOM 686 C PRO A 42 -0.931 -5.133 9.947 1.00 0.00 C ATOM 687 O PRO A 42 -2.120 -5.214 10.284 1.00 0.00 O ATOM 688 CB PRO A 42 0.354 -6.065 8.048 1.00 0.00 C ATOM 689 CG PRO A 42 1.775 -5.495 8.205 1.00 0.00 C ATOM 690 CD PRO A 42 1.621 -4.026 7.792 1.00 0.00 C ATOM 0 HA PRO A 42 -1.451 -4.836 7.937 1.00 0.00 H new ATOM 0 HB2 PRO A 42 0.205 -6.954 8.661 1.00 0.00 H new ATOM 0 HB3 PRO A 42 0.144 -6.349 7.017 1.00 0.00 H new ATOM 0 HG2 PRO A 42 2.133 -5.588 9.230 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.489 -6.018 7.569 1.00 0.00 H new ATOM 0 HD2 PRO A 42 2.405 -3.408 8.230 1.00 0.00 H new ATOM 0 HD3 PRO A 42 1.690 -3.910 6.710 1.00 0.00 H new ATOM 698 N LYS A 43 0.048 -5.188 10.834 1.00 0.00 N ATOM 699 CA LYS A 43 -0.201 -5.220 12.273 1.00 0.00 C ATOM 700 C LYS A 43 1.095 -5.239 13.051 1.00 0.00 C ATOM 701 O LYS A 43 2.105 -5.906 12.666 1.00 0.00 O ATOM 702 CB LYS A 43 -1.081 -6.449 12.635 1.00 0.00 C ATOM 703 CG LYS A 43 -0.590 -7.781 12.015 1.00 0.00 C ATOM 704 CD LYS A 43 -0.107 -8.821 13.033 1.00 0.00 C ATOM 705 CE LYS A 43 -0.128 -10.212 12.385 1.00 0.00 C ATOM 706 NZ LYS A 43 1.029 -10.348 11.482 1.00 0.00 N ATOM 707 OXT LYS A 43 1.110 -4.544 14.115 1.00 0.00 O ATOM 0 H LYS A 43 1.036 -5.212 10.582 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.737 -4.312 12.549 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.111 -6.554 13.719 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.103 -6.261 12.305 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.401 -8.215 11.430 1.00 0.00 H new ATOM 0 HG3 LYS A 43 0.223 -7.566 11.322 1.00 0.00 H new ATOM 0 HD2 LYS A 43 0.902 -8.578 13.368 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.747 -8.808 13.915 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.096 -10.984 13.154 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -1.055 -10.353 11.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.017 -11.290 11.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.979 -9.619 10.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 1.908 -10.231 12.025 1.00 0.00 H new TER 721 LYS A 43 HETATM 722 CD CD A 44 1.459 1.207 -3.509 1.00 0.00 CD HETATM 723 CD CD A 45 4.119 0.699 -2.222 1.00 0.00 CD