USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 470 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 40 GLN : amide:sc= 0.919 K(o=2,f=-1.7) USER MOD Set 1.2: A 43 ASN : amide:sc= 1.12 K(o=2,f=-1.1) USER MOD Set 2.1: A 26 GLN : amide:sc= -3.92! C(o=-7.1!,f=-3.4!) USER MOD Set 2.2: A 55 GLN : amide:sc= -3.16! K(o=-7.1!,f=-3.4) USER MOD Set 3.1: A 21 ASN : amide:sc= -1.37! C(o=-2.2!,f=-0.56!) USER MOD Set 3.2: A 52 ASN : amide:sc= -0.817! K(o=-2.2!,f=-0.56) USER MOD Single : A 1 VAL N :NH3+ 136:sc= 0.0208 (180deg=-0.301) USER MOD Single : A 3 ASN : amide:sc= -0.0122 X(o=-0.012,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 156:sc= 1.17 (180deg=0.0487) USER MOD Single : A 6 ASN : amide:sc= -0.323 X(o=-0.32,f=-0.017) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -162:sc= 0 (180deg=-0.666) USER MOD Single : A 11 ASN : amide:sc=-0.00702 X(o=-0.007,f=0.055) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.399 K(o=0.4,f=-3.5!) USER MOD Single : A 24 ASN : amide:sc= 0.0417 K(o=0.042,f=-0.94) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 27 LYS NZ :NH3+ -147:sc= 2.03 (180deg=-1.03) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -86:sc= 0.628 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 179:sc= 0.619 (180deg=0.593) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.039 -13.856 -14.502 1.00 0.00 N ATOM 2 CA VAL A 1 8.773 -13.078 -14.421 1.00 0.00 C ATOM 3 C VAL A 1 8.257 -12.785 -15.829 1.00 0.00 C ATOM 4 O VAL A 1 9.040 -12.591 -16.764 1.00 0.00 O ATOM 5 CB VAL A 1 9.019 -11.763 -13.641 1.00 0.00 C ATOM 6 CG1 VAL A 1 10.054 -10.880 -14.365 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.700 -10.982 -13.496 1.00 0.00 C ATOM 0 H1 VAL A 1 10.728 -13.469 -13.827 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.850 -14.852 -14.271 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.425 -13.792 -15.466 1.00 0.00 H new ATOM 0 HA VAL A 1 8.019 -13.660 -13.891 1.00 0.00 H new ATOM 0 HB VAL A 1 9.405 -12.022 -12.655 1.00 0.00 H new ATOM 0 HG11 VAL A 1 10.210 -9.962 -13.798 1.00 0.00 H new ATOM 0 HG12 VAL A 1 10.997 -11.419 -14.449 1.00 0.00 H new ATOM 0 HG13 VAL A 1 9.688 -10.633 -15.361 1.00 0.00 H new ATOM 0 HG21 VAL A 1 7.882 -10.059 -12.946 1.00 0.00 H new ATOM 0 HG22 VAL A 1 7.307 -10.744 -14.485 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.975 -11.590 -12.954 1.00 0.00 H new ATOM 17 N ASP A 2 6.931 -12.741 -15.953 1.00 0.00 N ATOM 18 CA ASP A 2 6.276 -12.451 -17.230 1.00 0.00 C ATOM 19 C ASP A 2 6.357 -10.941 -17.521 1.00 0.00 C ATOM 20 O ASP A 2 7.364 -10.303 -17.196 1.00 0.00 O ATOM 21 CB ASP A 2 4.811 -12.933 -17.175 1.00 0.00 C ATOM 22 CG ASP A 2 4.039 -12.187 -16.080 1.00 0.00 C ATOM 23 OD1 ASP A 2 4.254 -12.495 -14.917 1.00 0.00 O ATOM 24 OD2 ASP A 2 3.249 -11.319 -16.417 1.00 0.00 O ATOM 0 H ASP A 2 6.285 -12.903 -15.180 1.00 0.00 H new ATOM 0 HA ASP A 2 6.781 -12.980 -18.038 1.00 0.00 H new ATOM 0 HB2 ASP A 2 4.332 -12.770 -18.141 1.00 0.00 H new ATOM 0 HB3 ASP A 2 4.782 -14.005 -16.982 1.00 0.00 H new ATOM 29 N ASN A 3 5.300 -10.370 -18.119 1.00 0.00 N ATOM 30 CA ASN A 3 5.271 -8.933 -18.426 1.00 0.00 C ATOM 31 C ASN A 3 5.450 -8.107 -17.144 1.00 0.00 C ATOM 32 O ASN A 3 6.096 -7.057 -17.157 1.00 0.00 O ATOM 33 CB ASN A 3 3.939 -8.563 -19.097 1.00 0.00 C ATOM 34 CG ASN A 3 3.786 -9.304 -20.427 1.00 0.00 C ATOM 35 OD1 ASN A 3 2.810 -10.026 -20.628 1.00 0.00 O ATOM 36 ND2 ASN A 3 4.695 -9.165 -21.352 1.00 0.00 N ATOM 0 H ASN A 3 4.460 -10.878 -18.398 1.00 0.00 H new ATOM 0 HA ASN A 3 6.091 -8.709 -19.108 1.00 0.00 H new ATOM 0 HB2 ASN A 3 3.110 -8.815 -18.436 1.00 0.00 H new ATOM 0 HB3 ASN A 3 3.897 -7.487 -19.266 1.00 0.00 H new ATOM 0 HD21 ASN A 3 4.597 -9.655 -22.241 1.00 0.00 H new ATOM 0 HD22 ASN A 3 5.504 -8.567 -21.186 1.00 0.00 H new ATOM 43 N LYS A 4 4.880 -8.609 -16.041 1.00 0.00 N ATOM 44 CA LYS A 4 4.978 -7.940 -14.739 1.00 0.00 C ATOM 45 C LYS A 4 4.620 -8.920 -13.612 1.00 0.00 C ATOM 46 O LYS A 4 3.752 -9.780 -13.787 1.00 0.00 O ATOM 47 CB LYS A 4 4.043 -6.719 -14.700 1.00 0.00 C ATOM 48 CG LYS A 4 4.370 -5.828 -13.482 1.00 0.00 C ATOM 49 CD LYS A 4 4.929 -4.470 -13.944 1.00 0.00 C ATOM 50 CE LYS A 4 6.349 -4.639 -14.516 1.00 0.00 C ATOM 51 NZ LYS A 4 6.305 -4.558 -16.006 1.00 0.00 N ATOM 0 H LYS A 4 4.346 -9.478 -16.025 1.00 0.00 H new ATOM 0 HA LYS A 4 6.004 -7.601 -14.594 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.149 -6.143 -15.619 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.005 -7.049 -14.649 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.471 -5.674 -12.884 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.097 -6.329 -12.842 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.274 -4.039 -14.701 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.948 -3.774 -13.106 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.006 -3.865 -14.119 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.764 -5.598 -14.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.236 -4.267 -16.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.059 -5.490 -16.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.589 -3.861 -16.295 1.00 0.00 H new ATOM 65 N PHE A 5 5.299 -8.783 -12.464 1.00 0.00 N ATOM 66 CA PHE A 5 5.058 -9.662 -11.308 1.00 0.00 C ATOM 67 C PHE A 5 3.778 -9.258 -10.560 1.00 0.00 C ATOM 68 O PHE A 5 3.805 -8.923 -9.371 1.00 0.00 O ATOM 69 CB PHE A 5 6.282 -9.673 -10.361 1.00 0.00 C ATOM 70 CG PHE A 5 6.825 -8.267 -10.155 1.00 0.00 C ATOM 71 CD1 PHE A 5 7.746 -7.732 -11.070 1.00 0.00 C ATOM 72 CD2 PHE A 5 6.417 -7.503 -9.052 1.00 0.00 C ATOM 73 CE1 PHE A 5 8.253 -6.443 -10.882 1.00 0.00 C ATOM 74 CE2 PHE A 5 6.926 -6.213 -8.868 1.00 0.00 C ATOM 75 CZ PHE A 5 7.844 -5.685 -9.784 1.00 0.00 C ATOM 0 H PHE A 5 6.017 -8.075 -12.310 1.00 0.00 H new ATOM 0 HA PHE A 5 4.913 -10.676 -11.681 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.999 -10.102 -9.400 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.062 -10.311 -10.777 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.063 -8.317 -11.920 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.710 -7.911 -8.345 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.962 -6.034 -11.587 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.611 -5.624 -8.019 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.236 -4.689 -9.640 1.00 0.00 H new ATOM 85 N ASN A 6 2.655 -9.309 -11.279 1.00 0.00 N ATOM 86 CA ASN A 6 1.349 -8.965 -10.713 1.00 0.00 C ATOM 87 C ASN A 6 0.984 -9.899 -9.552 1.00 0.00 C ATOM 88 O ASN A 6 0.325 -9.482 -8.598 1.00 0.00 O ATOM 89 CB ASN A 6 0.270 -9.066 -11.801 1.00 0.00 C ATOM 90 CG ASN A 6 0.618 -8.158 -12.979 1.00 0.00 C ATOM 91 OD1 ASN A 6 0.490 -6.938 -12.886 1.00 0.00 O ATOM 92 ND2 ASN A 6 1.062 -8.687 -14.087 1.00 0.00 N ATOM 0 H ASN A 6 2.624 -9.587 -12.260 1.00 0.00 H new ATOM 0 HA ASN A 6 1.404 -7.945 -10.334 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.183 -10.098 -12.142 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -0.699 -8.784 -11.389 1.00 0.00 H new ATOM 0 HD21 ASN A 6 1.303 -8.089 -14.877 1.00 0.00 H new ATOM 0 HD22 ASN A 6 1.168 -9.699 -14.163 1.00 0.00 H new ATOM 99 N LYS A 7 1.398 -11.166 -9.659 1.00 0.00 N ATOM 100 CA LYS A 7 1.097 -12.168 -8.630 1.00 0.00 C ATOM 101 C LYS A 7 1.662 -11.778 -7.261 1.00 0.00 C ATOM 102 O LYS A 7 0.981 -11.916 -6.242 1.00 0.00 O ATOM 103 CB LYS A 7 1.659 -13.523 -9.050 1.00 0.00 C ATOM 104 CG LYS A 7 0.824 -14.043 -10.219 1.00 0.00 C ATOM 105 CD LYS A 7 1.205 -15.485 -10.541 1.00 0.00 C ATOM 106 CE LYS A 7 0.264 -16.003 -11.625 1.00 0.00 C ATOM 107 NZ LYS A 7 0.431 -17.478 -11.774 1.00 0.00 N ATOM 0 H LYS A 7 1.941 -11.522 -10.446 1.00 0.00 H new ATOM 0 HA LYS A 7 0.013 -12.225 -8.535 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.705 -13.427 -9.342 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.624 -14.224 -8.216 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.236 -13.986 -9.971 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.981 -13.414 -11.095 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.239 -15.537 -10.881 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.132 -16.105 -9.647 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.769 -15.769 -11.366 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.476 -15.506 -12.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.212 -17.827 -12.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.413 -17.691 -12.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.208 -17.945 -10.872 1.00 0.00 H new ATOM 121 N GLU A 8 2.908 -11.301 -7.247 1.00 0.00 N ATOM 122 CA GLU A 8 3.565 -10.902 -5.997 1.00 0.00 C ATOM 123 C GLU A 8 2.821 -9.744 -5.325 1.00 0.00 C ATOM 124 O GLU A 8 2.747 -9.679 -4.095 1.00 0.00 O ATOM 125 CB GLU A 8 5.018 -10.494 -6.287 1.00 0.00 C ATOM 126 CG GLU A 8 5.764 -10.210 -4.972 1.00 0.00 C ATOM 127 CD GLU A 8 7.195 -9.745 -5.262 1.00 0.00 C ATOM 128 OE1 GLU A 8 7.347 -8.674 -5.832 1.00 0.00 O ATOM 129 OE2 GLU A 8 8.118 -10.461 -4.906 1.00 0.00 O ATOM 0 H GLU A 8 3.482 -11.181 -8.082 1.00 0.00 H new ATOM 0 HA GLU A 8 3.551 -11.752 -5.315 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.524 -11.289 -6.836 1.00 0.00 H new ATOM 0 HB3 GLU A 8 5.035 -9.608 -6.921 1.00 0.00 H new ATOM 0 HG2 GLU A 8 5.234 -9.446 -4.403 1.00 0.00 H new ATOM 0 HG3 GLU A 8 5.784 -11.109 -4.356 1.00 0.00 H new ATOM 136 N MET A 9 2.286 -8.834 -6.144 1.00 0.00 N ATOM 137 CA MET A 9 1.557 -7.665 -5.637 1.00 0.00 C ATOM 138 C MET A 9 0.379 -8.076 -4.754 1.00 0.00 C ATOM 139 O MET A 9 0.009 -7.342 -3.837 1.00 0.00 O ATOM 140 CB MET A 9 1.057 -6.808 -6.808 1.00 0.00 C ATOM 141 CG MET A 9 2.259 -6.247 -7.576 1.00 0.00 C ATOM 142 SD MET A 9 1.684 -5.268 -8.984 1.00 0.00 S ATOM 143 CE MET A 9 3.318 -4.927 -9.679 1.00 0.00 C ATOM 0 H MET A 9 2.343 -8.883 -7.161 1.00 0.00 H new ATOM 0 HA MET A 9 2.247 -7.082 -5.027 1.00 0.00 H new ATOM 0 HB2 MET A 9 0.434 -7.407 -7.472 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.435 -5.993 -6.437 1.00 0.00 H new ATOM 0 HG2 MET A 9 2.868 -5.629 -6.916 1.00 0.00 H new ATOM 0 HG3 MET A 9 2.893 -7.063 -7.923 1.00 0.00 H new ATOM 0 HE1 MET A 9 3.252 -4.083 -10.366 1.00 0.00 H new ATOM 0 HE2 MET A 9 4.013 -4.687 -8.874 1.00 0.00 H new ATOM 0 HE3 MET A 9 3.675 -5.805 -10.216 1.00 0.00 H new ATOM 153 N ARG A 10 -0.205 -9.248 -5.034 1.00 0.00 N ATOM 154 CA ARG A 10 -1.345 -9.746 -4.249 1.00 0.00 C ATOM 155 C ARG A 10 -0.990 -9.796 -2.758 1.00 0.00 C ATOM 156 O ARG A 10 -1.841 -9.546 -1.900 1.00 0.00 O ATOM 157 CB ARG A 10 -1.743 -11.153 -4.725 1.00 0.00 C ATOM 158 CG ARG A 10 -2.204 -11.105 -6.192 1.00 0.00 C ATOM 159 CD ARG A 10 -2.669 -12.497 -6.638 1.00 0.00 C ATOM 160 NE ARG A 10 -2.920 -12.508 -8.082 1.00 0.00 N ATOM 161 CZ ARG A 10 -3.309 -13.611 -8.727 1.00 0.00 C ATOM 162 NH1 ARG A 10 -3.484 -14.734 -8.085 1.00 0.00 N ATOM 163 NH2 ARG A 10 -3.518 -13.566 -10.012 1.00 0.00 N ATOM 0 H ARG A 10 0.089 -9.865 -5.791 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.183 -9.064 -4.394 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.897 -11.832 -4.624 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.543 -11.545 -4.097 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.017 -10.387 -6.304 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.387 -10.764 -6.828 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.911 -13.239 -6.388 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.576 -12.775 -6.102 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.794 -11.645 -8.611 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.323 -14.776 -7.079 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.781 -15.569 -8.590 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.384 -12.692 -10.520 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.815 -14.405 -10.510 1.00 0.00 H new ATOM 177 N ASN A 11 0.274 -10.115 -2.470 1.00 0.00 N ATOM 178 CA ASN A 11 0.758 -10.194 -1.089 1.00 0.00 C ATOM 179 C ASN A 11 0.636 -8.839 -0.381 1.00 0.00 C ATOM 180 O ASN A 11 0.421 -8.792 0.833 1.00 0.00 O ATOM 181 CB ASN A 11 2.223 -10.652 -1.068 1.00 0.00 C ATOM 182 CG ASN A 11 2.353 -12.055 -1.663 1.00 0.00 C ATOM 183 OD1 ASN A 11 3.094 -12.258 -2.624 1.00 0.00 O ATOM 184 ND2 ASN A 11 1.675 -13.041 -1.142 1.00 0.00 N ATOM 0 H ASN A 11 0.981 -10.323 -3.175 1.00 0.00 H new ATOM 0 HA ASN A 11 0.140 -10.919 -0.559 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.837 -9.952 -1.634 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.597 -10.648 -0.044 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.759 -13.980 -1.531 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.061 -12.873 -0.345 1.00 0.00 H new ATOM 191 N ALA A 12 0.791 -7.747 -1.144 1.00 0.00 N ATOM 192 CA ALA A 12 0.713 -6.389 -0.587 1.00 0.00 C ATOM 193 C ALA A 12 -0.071 -5.457 -1.518 1.00 0.00 C ATOM 194 O ALA A 12 0.481 -4.930 -2.491 1.00 0.00 O ATOM 195 CB ALA A 12 2.132 -5.833 -0.381 1.00 0.00 C ATOM 0 H ALA A 12 0.971 -7.778 -2.148 1.00 0.00 H new ATOM 0 HA ALA A 12 0.192 -6.440 0.369 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.072 -4.826 0.032 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.678 -6.476 0.309 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.653 -5.802 -1.338 1.00 0.00 H new ATOM 201 N TYR A 13 -1.358 -5.250 -1.209 1.00 0.00 N ATOM 202 CA TYR A 13 -2.208 -4.373 -2.019 1.00 0.00 C ATOM 203 C TYR A 13 -3.470 -3.964 -1.241 1.00 0.00 C ATOM 204 O TYR A 13 -3.518 -2.870 -0.669 1.00 0.00 O ATOM 205 CB TYR A 13 -2.581 -5.077 -3.338 1.00 0.00 C ATOM 206 CG TYR A 13 -3.252 -4.092 -4.278 1.00 0.00 C ATOM 207 CD1 TYR A 13 -2.470 -3.291 -5.124 1.00 0.00 C ATOM 208 CD2 TYR A 13 -4.649 -3.982 -4.310 1.00 0.00 C ATOM 209 CE1 TYR A 13 -3.086 -2.384 -5.996 1.00 0.00 C ATOM 210 CE2 TYR A 13 -5.262 -3.075 -5.183 1.00 0.00 C ATOM 211 CZ TYR A 13 -4.481 -2.277 -6.025 1.00 0.00 C ATOM 212 OH TYR A 13 -5.086 -1.383 -6.885 1.00 0.00 O ATOM 0 H TYR A 13 -1.829 -5.675 -0.410 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.653 -3.465 -2.252 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.687 -5.488 -3.806 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.249 -5.914 -3.137 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.393 -3.374 -5.103 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.253 -4.598 -3.660 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.484 -1.767 -6.646 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.339 -2.992 -5.206 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.059 -1.435 -6.780 1.00 0.00 H new ATOM 222 N TRP A 14 -4.482 -4.842 -1.229 1.00 0.00 N ATOM 223 CA TRP A 14 -5.742 -4.565 -0.527 1.00 0.00 C ATOM 224 C TRP A 14 -5.502 -4.286 0.959 1.00 0.00 C ATOM 225 O TRP A 14 -6.234 -3.504 1.573 1.00 0.00 O ATOM 226 CB TRP A 14 -6.703 -5.755 -0.664 1.00 0.00 C ATOM 227 CG TRP A 14 -7.116 -5.921 -2.096 1.00 0.00 C ATOM 228 CD1 TRP A 14 -6.683 -6.900 -2.925 1.00 0.00 C ATOM 229 CD2 TRP A 14 -8.035 -5.102 -2.876 1.00 0.00 C ATOM 230 NE1 TRP A 14 -7.278 -6.732 -4.164 1.00 0.00 N ATOM 231 CE2 TRP A 14 -8.119 -5.638 -4.183 1.00 0.00 C ATOM 232 CE3 TRP A 14 -8.796 -3.955 -2.580 1.00 0.00 C ATOM 233 CZ2 TRP A 14 -8.929 -5.060 -5.161 1.00 0.00 C ATOM 234 CZ3 TRP A 14 -9.614 -3.371 -3.563 1.00 0.00 C ATOM 235 CH2 TRP A 14 -9.679 -3.922 -4.850 1.00 0.00 C ATOM 0 H TRP A 14 -4.453 -5.748 -1.696 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.183 -3.679 -0.984 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.220 -6.665 -0.309 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -7.582 -5.596 -0.040 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -5.988 -7.684 -2.663 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -7.115 -7.342 -4.965 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.751 -3.521 -1.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.976 -5.489 -6.151 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.196 -2.493 -3.325 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -10.308 -3.468 -5.601 1.00 0.00 H new ATOM 246 N GLU A 15 -4.481 -4.941 1.528 1.00 0.00 N ATOM 247 CA GLU A 15 -4.144 -4.781 2.949 1.00 0.00 C ATOM 248 C GLU A 15 -3.982 -3.303 3.318 1.00 0.00 C ATOM 249 O GLU A 15 -4.370 -2.884 4.413 1.00 0.00 O ATOM 250 CB GLU A 15 -2.842 -5.540 3.257 1.00 0.00 C ATOM 251 CG GLU A 15 -2.561 -5.537 4.775 1.00 0.00 C ATOM 252 CD GLU A 15 -3.616 -6.349 5.548 1.00 0.00 C ATOM 253 OE1 GLU A 15 -4.072 -7.362 5.036 1.00 0.00 O ATOM 254 OE2 GLU A 15 -3.934 -5.954 6.660 1.00 0.00 O ATOM 0 H GLU A 15 -3.873 -5.588 1.025 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.961 -5.191 3.543 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.918 -6.566 2.897 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.010 -5.077 2.726 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.571 -5.953 4.963 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.550 -4.511 5.142 1.00 0.00 H new ATOM 261 N ILE A 16 -3.419 -2.521 2.396 1.00 0.00 N ATOM 262 CA ILE A 16 -3.219 -1.089 2.629 1.00 0.00 C ATOM 263 C ILE A 16 -4.573 -0.386 2.782 1.00 0.00 C ATOM 264 O ILE A 16 -4.735 0.489 3.636 1.00 0.00 O ATOM 265 CB ILE A 16 -2.420 -0.472 1.455 1.00 0.00 C ATOM 266 CG1 ILE A 16 -1.076 -1.214 1.297 1.00 0.00 C ATOM 267 CG2 ILE A 16 -2.146 1.021 1.722 1.00 0.00 C ATOM 268 CD1 ILE A 16 -0.338 -0.709 0.051 1.00 0.00 C ATOM 0 H ILE A 16 -3.095 -2.851 1.487 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.652 -0.953 3.550 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.007 -0.571 0.542 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.460 -1.058 2.182 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.251 -2.287 1.215 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.584 1.442 0.889 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.092 1.552 1.826 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.568 1.126 2.640 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.609 -1.239 -0.051 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.951 -0.888 -0.832 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.147 0.360 0.150 1.00 0.00 H new ATOM 280 N ALA A 17 -5.533 -0.774 1.937 1.00 0.00 N ATOM 281 CA ALA A 17 -6.871 -0.178 1.959 1.00 0.00 C ATOM 282 C ALA A 17 -7.620 -0.504 3.257 1.00 0.00 C ATOM 283 O ALA A 17 -8.425 0.305 3.725 1.00 0.00 O ATOM 284 CB ALA A 17 -7.681 -0.678 0.757 1.00 0.00 C ATOM 0 H ALA A 17 -5.408 -1.498 1.230 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.753 0.904 1.905 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.675 -0.232 0.778 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.175 -0.394 -0.166 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.769 -1.763 0.804 1.00 0.00 H new ATOM 290 N LEU A 18 -7.367 -1.694 3.819 1.00 0.00 N ATOM 291 CA LEU A 18 -8.043 -2.116 5.055 1.00 0.00 C ATOM 292 C LEU A 18 -7.770 -1.152 6.213 1.00 0.00 C ATOM 293 O LEU A 18 -8.650 -0.930 7.049 1.00 0.00 O ATOM 294 CB LEU A 18 -7.603 -3.531 5.466 1.00 0.00 C ATOM 295 CG LEU A 18 -7.989 -4.565 4.388 1.00 0.00 C ATOM 296 CD1 LEU A 18 -7.530 -5.962 4.831 1.00 0.00 C ATOM 297 CD2 LEU A 18 -9.515 -4.579 4.179 1.00 0.00 C ATOM 0 H LEU A 18 -6.707 -2.375 3.443 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.112 -2.112 4.843 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.524 -3.549 5.623 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.068 -3.799 6.415 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.503 -4.292 3.451 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.803 -6.693 4.070 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.448 -5.964 4.965 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.013 -6.222 5.773 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.771 -5.314 3.415 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.008 -4.842 5.115 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -9.847 -3.592 3.858 1.00 0.00 H new ATOM 309 N LEU A 19 -6.557 -0.592 6.266 1.00 0.00 N ATOM 310 CA LEU A 19 -6.199 0.340 7.341 1.00 0.00 C ATOM 311 C LEU A 19 -7.076 1.605 7.249 1.00 0.00 C ATOM 312 O LEU A 19 -7.075 2.285 6.218 1.00 0.00 O ATOM 313 CB LEU A 19 -4.707 0.715 7.228 1.00 0.00 C ATOM 314 CG LEU A 19 -3.820 -0.170 8.141 1.00 0.00 C ATOM 315 CD1 LEU A 19 -4.261 -1.644 8.104 1.00 0.00 C ATOM 316 CD2 LEU A 19 -2.359 -0.073 7.674 1.00 0.00 C ATOM 0 H LEU A 19 -5.815 -0.764 5.587 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.371 -0.137 8.306 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.383 0.609 6.193 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.574 1.763 7.497 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.923 0.191 9.164 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.616 -2.233 8.756 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.293 -1.724 8.446 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.187 -2.020 7.084 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.731 -0.694 8.313 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.283 -0.419 6.643 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.026 0.963 7.734 1.00 0.00 H new ATOM 328 N PRO A 20 -7.832 1.922 8.294 1.00 0.00 N ATOM 329 CA PRO A 20 -8.742 3.114 8.318 1.00 0.00 C ATOM 330 C PRO A 20 -8.069 4.421 8.766 1.00 0.00 C ATOM 331 O PRO A 20 -8.429 5.499 8.285 1.00 0.00 O ATOM 332 CB PRO A 20 -9.802 2.688 9.333 1.00 0.00 C ATOM 333 CG PRO A 20 -9.060 1.856 10.328 1.00 0.00 C ATOM 334 CD PRO A 20 -7.917 1.175 9.569 1.00 0.00 C ATOM 0 HA PRO A 20 -9.114 3.351 7.321 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -10.266 3.553 9.807 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.600 2.118 8.857 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -8.672 2.475 11.137 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.719 1.115 10.781 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.981 1.229 10.126 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.126 0.119 9.399 1.00 0.00 H new ATOM 342 N ASN A 21 -7.123 4.321 9.706 1.00 0.00 N ATOM 343 CA ASN A 21 -6.436 5.506 10.242 1.00 0.00 C ATOM 344 C ASN A 21 -5.676 6.270 9.158 1.00 0.00 C ATOM 345 O ASN A 21 -5.408 7.464 9.326 1.00 0.00 O ATOM 346 CB ASN A 21 -5.474 5.143 11.398 1.00 0.00 C ATOM 347 CG ASN A 21 -5.154 3.649 11.427 1.00 0.00 C ATOM 348 OD1 ASN A 21 -4.746 3.078 10.416 1.00 0.00 O ATOM 349 ND2 ASN A 21 -5.321 2.982 12.535 1.00 0.00 N ATOM 0 H ASN A 21 -6.815 3.437 10.111 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.219 6.155 10.634 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.549 5.710 11.292 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.921 5.437 12.348 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.113 1.984 12.566 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.659 3.458 13.371 1.00 0.00 H new ATOM 356 N LEU A 22 -5.324 5.594 8.060 1.00 0.00 N ATOM 357 CA LEU A 22 -4.589 6.261 6.981 1.00 0.00 C ATOM 358 C LEU A 22 -5.443 7.348 6.368 1.00 0.00 C ATOM 359 O LEU A 22 -6.583 7.097 5.982 1.00 0.00 O ATOM 360 CB LEU A 22 -4.202 5.292 5.857 1.00 0.00 C ATOM 361 CG LEU A 22 -3.446 4.078 6.401 1.00 0.00 C ATOM 362 CD1 LEU A 22 -3.489 2.949 5.363 1.00 0.00 C ATOM 363 CD2 LEU A 22 -1.986 4.450 6.661 1.00 0.00 C ATOM 0 H LEU A 22 -5.530 4.609 7.896 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.683 6.670 7.429 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.100 4.960 5.336 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.582 5.810 5.125 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.913 3.753 7.331 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.951 2.082 5.746 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.526 2.675 5.166 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.021 3.287 4.439 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.453 3.582 7.048 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.522 4.775 5.730 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.941 5.259 7.391 1.00 0.00 H new ATOM 375 N ASN A 23 -4.874 8.545 6.265 1.00 0.00 N ATOM 376 CA ASN A 23 -5.590 9.684 5.665 1.00 0.00 C ATOM 377 C ASN A 23 -6.115 9.303 4.272 1.00 0.00 C ATOM 378 O ASN A 23 -5.527 8.454 3.592 1.00 0.00 O ATOM 379 CB ASN A 23 -4.668 10.904 5.552 1.00 0.00 C ATOM 380 CG ASN A 23 -5.463 12.119 5.074 1.00 0.00 C ATOM 381 OD1 ASN A 23 -5.538 12.379 3.872 1.00 0.00 O ATOM 382 ND2 ASN A 23 -6.062 12.881 5.946 1.00 0.00 N ATOM 0 H ASN A 23 -3.929 8.758 6.583 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.431 9.938 6.311 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.211 11.116 6.519 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.856 10.693 4.855 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.594 13.693 5.633 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.999 12.665 6.941 1.00 0.00 H new ATOM 389 N ASN A 24 -7.237 9.917 3.866 1.00 0.00 N ATOM 390 CA ASN A 24 -7.866 9.625 2.564 1.00 0.00 C ATOM 391 C ASN A 24 -6.869 9.739 1.402 1.00 0.00 C ATOM 392 O ASN A 24 -6.872 8.904 0.492 1.00 0.00 O ATOM 393 CB ASN A 24 -9.035 10.591 2.327 1.00 0.00 C ATOM 394 CG ASN A 24 -10.115 10.379 3.385 1.00 0.00 C ATOM 395 OD1 ASN A 24 -9.996 10.879 4.504 1.00 0.00 O ATOM 396 ND2 ASN A 24 -11.168 9.665 3.099 1.00 0.00 N ATOM 0 H ASN A 24 -7.729 10.619 4.419 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.224 8.596 2.597 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.679 11.621 2.361 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.453 10.431 1.333 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -11.893 9.521 3.802 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.267 9.251 2.172 1.00 0.00 H new ATOM 403 N GLN A 25 -6.021 10.767 1.448 1.00 0.00 N ATOM 404 CA GLN A 25 -5.017 10.978 0.403 1.00 0.00 C ATOM 405 C GLN A 25 -3.924 9.908 0.471 1.00 0.00 C ATOM 406 O GLN A 25 -3.466 9.417 -0.562 1.00 0.00 O ATOM 407 CB GLN A 25 -4.385 12.372 0.552 1.00 0.00 C ATOM 408 CG GLN A 25 -5.449 13.461 0.320 1.00 0.00 C ATOM 409 CD GLN A 25 -4.846 14.858 0.497 1.00 0.00 C ATOM 410 OE1 GLN A 25 -3.894 15.043 1.257 1.00 0.00 O ATOM 411 NE2 GLN A 25 -5.353 15.862 -0.165 1.00 0.00 N ATOM 0 H GLN A 25 -6.008 11.464 2.193 1.00 0.00 H new ATOM 0 HA GLN A 25 -5.514 10.906 -0.564 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.953 12.480 1.547 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.571 12.489 -0.163 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.863 13.363 -0.684 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.274 13.325 1.020 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.141 15.712 -0.795 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.961 16.797 -0.053 1.00 0.00 H new ATOM 420 N GLN A 26 -3.506 9.560 1.692 1.00 0.00 N ATOM 421 CA GLN A 26 -2.455 8.558 1.884 1.00 0.00 C ATOM 422 C GLN A 26 -2.868 7.189 1.342 1.00 0.00 C ATOM 423 O GLN A 26 -2.028 6.463 0.804 1.00 0.00 O ATOM 424 CB GLN A 26 -2.091 8.442 3.369 1.00 0.00 C ATOM 425 CG GLN A 26 -1.374 9.724 3.823 1.00 0.00 C ATOM 426 CD GLN A 26 -0.991 9.617 5.296 1.00 0.00 C ATOM 427 OE1 GLN A 26 0.188 9.694 5.641 1.00 0.00 O ATOM 428 NE2 GLN A 26 -1.922 9.438 6.186 1.00 0.00 N ATOM 0 H GLN A 26 -3.877 9.955 2.556 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.582 8.892 1.322 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.991 8.286 3.964 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.448 7.577 3.530 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.482 9.885 3.218 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.023 10.586 3.670 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.898 9.375 5.897 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.676 9.361 7.173 1.00 0.00 H new ATOM 437 N LYS A 27 -4.151 6.837 1.487 1.00 0.00 N ATOM 438 CA LYS A 27 -4.637 5.543 0.998 1.00 0.00 C ATOM 439 C LYS A 27 -4.454 5.436 -0.516 1.00 0.00 C ATOM 440 O LYS A 27 -3.718 4.571 -1.002 1.00 0.00 O ATOM 441 CB LYS A 27 -6.125 5.355 1.342 1.00 0.00 C ATOM 442 CG LYS A 27 -6.291 4.919 2.802 1.00 0.00 C ATOM 443 CD LYS A 27 -7.739 4.445 3.028 1.00 0.00 C ATOM 444 CE LYS A 27 -8.426 5.316 4.084 1.00 0.00 C ATOM 445 NZ LYS A 27 -7.984 4.895 5.447 1.00 0.00 N ATOM 0 H LYS A 27 -4.861 7.420 1.931 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.054 4.763 1.488 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.664 6.287 1.172 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.565 4.608 0.682 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.592 4.116 3.036 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.059 5.748 3.470 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.294 4.492 2.091 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.742 3.403 3.349 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.181 6.365 3.919 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.509 5.224 3.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.764 5.028 6.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.710 3.892 5.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.170 5.471 5.741 1.00 0.00 H new ATOM 459 N ARG A 28 -5.139 6.318 -1.246 1.00 0.00 N ATOM 460 CA ARG A 28 -5.067 6.327 -2.709 1.00 0.00 C ATOM 461 C ARG A 28 -3.634 6.558 -3.205 1.00 0.00 C ATOM 462 O ARG A 28 -3.240 6.018 -4.242 1.00 0.00 O ATOM 463 CB ARG A 28 -6.013 7.401 -3.281 1.00 0.00 C ATOM 464 CG ARG A 28 -5.583 8.810 -2.842 1.00 0.00 C ATOM 465 CD ARG A 28 -6.633 9.833 -3.300 1.00 0.00 C ATOM 466 NE ARG A 28 -6.154 11.199 -3.074 1.00 0.00 N ATOM 467 CZ ARG A 28 -5.244 11.774 -3.867 1.00 0.00 C ATOM 468 NH1 ARG A 28 -4.739 11.128 -4.884 1.00 0.00 N ATOM 469 NH2 ARG A 28 -4.855 12.993 -3.624 1.00 0.00 N ATOM 0 H ARG A 28 -5.748 7.034 -0.850 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.383 5.346 -3.064 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.019 7.342 -4.369 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.032 7.208 -2.946 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.473 8.847 -1.758 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.611 9.055 -3.270 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.852 9.689 -4.358 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.565 9.674 -2.757 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.527 11.729 -2.286 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.038 10.173 -5.081 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.045 11.579 -5.481 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.244 13.504 -2.832 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.161 13.436 -4.226 1.00 0.00 H new ATOM 483 N ALA A 29 -2.867 7.370 -2.467 1.00 0.00 N ATOM 484 CA ALA A 29 -1.486 7.680 -2.853 1.00 0.00 C ATOM 485 C ALA A 29 -0.614 6.422 -2.907 1.00 0.00 C ATOM 486 O ALA A 29 0.114 6.219 -3.879 1.00 0.00 O ATOM 487 CB ALA A 29 -0.877 8.677 -1.861 1.00 0.00 C ATOM 0 H ALA A 29 -3.177 7.821 -1.606 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.515 8.116 -3.852 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.148 8.902 -2.154 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.464 9.595 -1.861 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.881 8.244 -0.861 1.00 0.00 H new ATOM 493 N PHE A 30 -0.682 5.592 -1.859 1.00 0.00 N ATOM 494 CA PHE A 30 0.124 4.365 -1.803 1.00 0.00 C ATOM 495 C PHE A 30 -0.207 3.424 -2.966 1.00 0.00 C ATOM 496 O PHE A 30 0.697 2.952 -3.663 1.00 0.00 O ATOM 497 CB PHE A 30 -0.108 3.643 -0.466 1.00 0.00 C ATOM 498 CG PHE A 30 0.846 4.178 0.591 1.00 0.00 C ATOM 499 CD1 PHE A 30 0.955 5.560 0.821 1.00 0.00 C ATOM 500 CD2 PHE A 30 1.624 3.286 1.344 1.00 0.00 C ATOM 501 CE1 PHE A 30 1.839 6.041 1.794 1.00 0.00 C ATOM 502 CE2 PHE A 30 2.506 3.771 2.316 1.00 0.00 C ATOM 503 CZ PHE A 30 2.614 5.146 2.542 1.00 0.00 C ATOM 0 H PHE A 30 -1.280 5.744 -1.046 1.00 0.00 H new ATOM 0 HA PHE A 30 1.173 4.650 -1.886 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.139 3.785 -0.142 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.042 2.571 -0.592 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.356 6.252 0.247 1.00 0.00 H new ATOM 0 HD2 PHE A 30 1.542 2.223 1.173 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.923 7.104 1.968 1.00 0.00 H new ATOM 0 HE2 PHE A 30 3.105 3.081 2.893 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.295 5.518 3.293 1.00 0.00 H new ATOM 513 N ILE A 31 -1.501 3.151 -3.162 1.00 0.00 N ATOM 514 CA ILE A 31 -1.949 2.259 -4.240 1.00 0.00 C ATOM 515 C ILE A 31 -1.467 2.768 -5.608 1.00 0.00 C ATOM 516 O ILE A 31 -0.884 2.006 -6.384 1.00 0.00 O ATOM 517 CB ILE A 31 -3.490 2.131 -4.217 1.00 0.00 C ATOM 518 CG1 ILE A 31 -3.929 1.483 -2.885 1.00 0.00 C ATOM 519 CG2 ILE A 31 -3.968 1.260 -5.393 1.00 0.00 C ATOM 520 CD1 ILE A 31 -5.460 1.431 -2.796 1.00 0.00 C ATOM 0 H ILE A 31 -2.255 3.533 -2.591 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.513 1.273 -4.077 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.932 3.123 -4.309 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.519 0.476 -2.811 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.529 2.053 -2.046 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.055 1.177 -5.366 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.662 1.719 -6.333 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.526 0.267 -5.313 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.754 0.972 -1.852 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.862 2.443 -2.848 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -5.853 0.841 -3.624 1.00 0.00 H new ATOM 532 N ARG A 32 -1.705 4.053 -5.891 1.00 0.00 N ATOM 533 CA ARG A 32 -1.275 4.642 -7.165 1.00 0.00 C ATOM 534 C ARG A 32 0.252 4.604 -7.284 1.00 0.00 C ATOM 535 O ARG A 32 0.797 4.343 -8.364 1.00 0.00 O ATOM 536 CB ARG A 32 -1.765 6.092 -7.270 1.00 0.00 C ATOM 537 CG ARG A 32 -3.297 6.120 -7.405 1.00 0.00 C ATOM 538 CD ARG A 32 -3.783 7.570 -7.527 1.00 0.00 C ATOM 539 NE ARG A 32 -5.246 7.619 -7.472 1.00 0.00 N ATOM 540 CZ ARG A 32 -5.919 8.773 -7.482 1.00 0.00 C ATOM 541 NH1 ARG A 32 -5.286 9.915 -7.546 1.00 0.00 N ATOM 542 NH2 ARG A 32 -7.220 8.762 -7.431 1.00 0.00 N ATOM 0 H ARG A 32 -2.186 4.698 -5.265 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.708 4.058 -7.977 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.459 6.653 -6.387 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.307 6.578 -8.131 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.604 5.549 -8.281 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.756 5.645 -6.538 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.361 8.172 -6.722 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.432 8.001 -8.465 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.768 6.744 -7.425 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.267 9.932 -7.589 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.811 10.789 -7.553 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.721 7.875 -7.384 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.738 9.641 -7.438 1.00 0.00 H new ATOM 556 N SER A 33 0.932 4.865 -6.162 1.00 0.00 N ATOM 557 CA SER A 33 2.395 4.861 -6.133 1.00 0.00 C ATOM 558 C SER A 33 2.940 3.482 -6.500 1.00 0.00 C ATOM 559 O SER A 33 3.995 3.382 -7.128 1.00 0.00 O ATOM 560 CB SER A 33 2.908 5.271 -4.748 1.00 0.00 C ATOM 561 OG SER A 33 4.326 5.411 -4.786 1.00 0.00 O ATOM 0 H SER A 33 0.493 5.081 -5.267 1.00 0.00 H new ATOM 0 HA SER A 33 2.747 5.584 -6.869 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.448 6.210 -4.442 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.626 4.522 -4.008 1.00 0.00 H new ATOM 0 HG SER A 33 4.653 5.675 -3.900 1.00 0.00 H new ATOM 567 N LEU A 34 2.215 2.423 -6.104 1.00 0.00 N ATOM 568 CA LEU A 34 2.638 1.048 -6.402 1.00 0.00 C ATOM 569 C LEU A 34 2.802 0.866 -7.912 1.00 0.00 C ATOM 570 O LEU A 34 3.770 0.255 -8.369 1.00 0.00 O ATOM 571 CB LEU A 34 1.603 0.035 -5.858 1.00 0.00 C ATOM 572 CG LEU A 34 2.243 -0.887 -4.789 1.00 0.00 C ATOM 573 CD1 LEU A 34 1.474 -0.762 -3.461 1.00 0.00 C ATOM 574 CD2 LEU A 34 2.207 -2.351 -5.271 1.00 0.00 C ATOM 0 H LEU A 34 1.342 2.493 -5.582 1.00 0.00 H new ATOM 0 HA LEU A 34 3.596 0.865 -5.914 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.758 0.570 -5.424 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.212 -0.568 -6.678 1.00 0.00 H new ATOM 0 HG LEU A 34 3.279 -0.584 -4.634 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.929 -1.413 -2.714 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.512 0.271 -3.114 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.435 -1.055 -3.613 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.658 -2.994 -4.515 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.173 -2.655 -5.435 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.764 -2.441 -6.204 1.00 0.00 H new ATOM 586 N TYR A 35 1.859 1.422 -8.675 1.00 0.00 N ATOM 587 CA TYR A 35 1.915 1.343 -10.132 1.00 0.00 C ATOM 588 C TYR A 35 3.115 2.145 -10.642 1.00 0.00 C ATOM 589 O TYR A 35 3.822 1.712 -11.555 1.00 0.00 O ATOM 590 CB TYR A 35 0.617 1.894 -10.740 1.00 0.00 C ATOM 591 CG TYR A 35 0.621 1.682 -12.243 1.00 0.00 C ATOM 592 CD1 TYR A 35 0.195 0.459 -12.781 1.00 0.00 C ATOM 593 CD2 TYR A 35 1.051 2.707 -13.099 1.00 0.00 C ATOM 594 CE1 TYR A 35 0.199 0.262 -14.168 1.00 0.00 C ATOM 595 CE2 TYR A 35 1.056 2.509 -14.484 1.00 0.00 C ATOM 596 CZ TYR A 35 0.630 1.286 -15.018 1.00 0.00 C ATOM 597 OH TYR A 35 0.634 1.092 -16.385 1.00 0.00 O ATOM 0 H TYR A 35 1.053 1.928 -8.309 1.00 0.00 H new ATOM 0 HA TYR A 35 2.026 0.301 -10.431 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.244 1.394 -10.296 1.00 0.00 H new ATOM 0 HB3 TYR A 35 0.521 2.956 -10.514 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.137 -0.332 -12.125 1.00 0.00 H new ATOM 0 HD2 TYR A 35 1.379 3.650 -12.688 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.131 -0.680 -14.581 1.00 0.00 H new ATOM 0 HE2 TYR A 35 1.388 3.299 -15.141 1.00 0.00 H new ATOM 0 HH TYR A 35 0.961 1.902 -16.829 1.00 0.00 H new ATOM 607 N ASP A 36 3.323 3.324 -10.041 1.00 0.00 N ATOM 608 CA ASP A 36 4.428 4.207 -10.426 1.00 0.00 C ATOM 609 C ASP A 36 5.791 3.559 -10.144 1.00 0.00 C ATOM 610 O ASP A 36 6.719 3.671 -10.951 1.00 0.00 O ATOM 611 CB ASP A 36 4.320 5.537 -9.658 1.00 0.00 C ATOM 612 CG ASP A 36 5.043 6.660 -10.412 1.00 0.00 C ATOM 613 OD1 ASP A 36 6.169 6.445 -10.835 1.00 0.00 O ATOM 614 OD2 ASP A 36 4.459 7.724 -10.553 1.00 0.00 O ATOM 0 H ASP A 36 2.740 3.687 -9.287 1.00 0.00 H new ATOM 0 HA ASP A 36 4.356 4.389 -11.498 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.271 5.800 -9.523 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.751 5.424 -8.663 1.00 0.00 H new ATOM 619 N ASP A 37 5.899 2.884 -8.990 1.00 0.00 N ATOM 620 CA ASP A 37 7.145 2.219 -8.586 1.00 0.00 C ATOM 621 C ASP A 37 6.835 0.927 -7.804 1.00 0.00 C ATOM 622 O ASP A 37 6.892 0.908 -6.568 1.00 0.00 O ATOM 623 CB ASP A 37 7.986 3.173 -7.721 1.00 0.00 C ATOM 624 CG ASP A 37 8.455 4.361 -8.559 1.00 0.00 C ATOM 625 OD1 ASP A 37 7.706 5.318 -8.664 1.00 0.00 O ATOM 626 OD2 ASP A 37 9.552 4.294 -9.090 1.00 0.00 O ATOM 0 H ASP A 37 5.137 2.785 -8.320 1.00 0.00 H new ATOM 0 HA ASP A 37 7.710 1.955 -9.480 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.396 3.525 -6.874 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.847 2.643 -7.312 1.00 0.00 H new ATOM 631 N PRO A 38 6.502 -0.148 -8.494 1.00 0.00 N ATOM 632 CA PRO A 38 6.168 -1.451 -7.835 1.00 0.00 C ATOM 633 C PRO A 38 7.342 -2.012 -7.031 1.00 0.00 C ATOM 634 O PRO A 38 7.156 -2.873 -6.165 1.00 0.00 O ATOM 635 CB PRO A 38 5.787 -2.377 -9.000 1.00 0.00 C ATOM 636 CG PRO A 38 6.364 -1.750 -10.226 1.00 0.00 C ATOM 637 CD PRO A 38 6.414 -0.247 -9.965 1.00 0.00 C ATOM 0 HA PRO A 38 5.364 -1.343 -7.107 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.187 -3.380 -8.849 1.00 0.00 H new ATOM 0 HB3 PRO A 38 4.705 -2.475 -9.084 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.361 -2.141 -10.429 1.00 0.00 H new ATOM 0 HG3 PRO A 38 5.751 -1.971 -11.100 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.274 0.215 -10.449 1.00 0.00 H new ATOM 0 HD3 PRO A 38 5.525 0.255 -10.347 1.00 0.00 H new ATOM 645 N SER A 39 8.547 -1.523 -7.334 1.00 0.00 N ATOM 646 CA SER A 39 9.761 -1.974 -6.651 1.00 0.00 C ATOM 647 C SER A 39 9.691 -1.724 -5.140 1.00 0.00 C ATOM 648 O SER A 39 10.351 -2.425 -4.371 1.00 0.00 O ATOM 649 CB SER A 39 10.986 -1.257 -7.230 1.00 0.00 C ATOM 650 OG SER A 39 12.170 -1.807 -6.662 1.00 0.00 O ATOM 0 H SER A 39 8.708 -0.814 -8.049 1.00 0.00 H new ATOM 0 HA SER A 39 9.848 -3.048 -6.813 1.00 0.00 H new ATOM 0 HB2 SER A 39 11.006 -1.366 -8.314 1.00 0.00 H new ATOM 0 HB3 SER A 39 10.930 -0.189 -7.018 1.00 0.00 H new ATOM 0 HG SER A 39 12.954 -1.350 -7.033 1.00 0.00 H new ATOM 656 N GLN A 40 8.910 -0.714 -4.725 1.00 0.00 N ATOM 657 CA GLN A 40 8.782 -0.375 -3.305 1.00 0.00 C ATOM 658 C GLN A 40 7.603 -1.112 -2.661 1.00 0.00 C ATOM 659 O GLN A 40 7.315 -0.892 -1.489 1.00 0.00 O ATOM 660 CB GLN A 40 8.577 1.145 -3.141 1.00 0.00 C ATOM 661 CG GLN A 40 9.677 1.926 -3.878 1.00 0.00 C ATOM 662 CD GLN A 40 11.057 1.581 -3.317 1.00 0.00 C ATOM 663 OE1 GLN A 40 11.310 1.767 -2.126 1.00 0.00 O ATOM 664 NE2 GLN A 40 11.969 1.088 -4.108 1.00 0.00 N ATOM 0 H GLN A 40 8.362 -0.123 -5.351 1.00 0.00 H new ATOM 0 HA GLN A 40 9.701 -0.683 -2.806 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.600 1.429 -3.531 1.00 0.00 H new ATOM 0 HB3 GLN A 40 8.586 1.406 -2.083 1.00 0.00 H new ATOM 0 HG2 GLN A 40 9.644 1.693 -4.942 1.00 0.00 H new ATOM 0 HG3 GLN A 40 9.497 2.997 -3.780 1.00 0.00 H new ATOM 0 HE21 GLN A 40 11.759 0.934 -5.094 1.00 0.00 H new ATOM 0 HE22 GLN A 40 12.892 0.856 -3.740 1.00 0.00 H new ATOM 673 N SER A 41 6.923 -1.973 -3.433 1.00 0.00 N ATOM 674 CA SER A 41 5.753 -2.732 -2.943 1.00 0.00 C ATOM 675 C SER A 41 5.891 -3.173 -1.480 1.00 0.00 C ATOM 676 O SER A 41 5.037 -2.855 -0.645 1.00 0.00 O ATOM 677 CB SER A 41 5.545 -3.971 -3.816 1.00 0.00 C ATOM 678 OG SER A 41 6.790 -4.636 -4.000 1.00 0.00 O ATOM 0 H SER A 41 7.162 -2.165 -4.406 1.00 0.00 H new ATOM 0 HA SER A 41 4.896 -2.061 -3.002 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.827 -4.644 -3.346 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.128 -3.683 -4.781 1.00 0.00 H new ATOM 0 HG SER A 41 7.260 -4.244 -4.765 1.00 0.00 H new ATOM 684 N ALA A 42 6.965 -3.904 -1.184 1.00 0.00 N ATOM 685 CA ALA A 42 7.206 -4.387 0.178 1.00 0.00 C ATOM 686 C ALA A 42 7.402 -3.220 1.147 1.00 0.00 C ATOM 687 O ALA A 42 6.881 -3.233 2.269 1.00 0.00 O ATOM 688 CB ALA A 42 8.452 -5.279 0.196 1.00 0.00 C ATOM 0 H ALA A 42 7.678 -4.174 -1.862 1.00 0.00 H new ATOM 0 HA ALA A 42 6.335 -4.960 0.497 1.00 0.00 H new ATOM 0 HB1 ALA A 42 8.629 -5.637 1.210 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.300 -6.130 -0.468 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.315 -4.705 -0.142 1.00 0.00 H new ATOM 694 N ASN A 43 8.159 -2.215 0.704 1.00 0.00 N ATOM 695 CA ASN A 43 8.426 -1.042 1.537 1.00 0.00 C ATOM 696 C ASN A 43 7.136 -0.285 1.832 1.00 0.00 C ATOM 697 O ASN A 43 6.906 0.134 2.963 1.00 0.00 O ATOM 698 CB ASN A 43 9.416 -0.098 0.839 1.00 0.00 C ATOM 699 CG ASN A 43 10.766 -0.776 0.611 1.00 0.00 C ATOM 700 OD1 ASN A 43 11.073 -1.798 1.224 1.00 0.00 O ATOM 701 ND2 ASN A 43 11.602 -0.249 -0.237 1.00 0.00 N ATOM 0 H ASN A 43 8.594 -2.189 -0.218 1.00 0.00 H new ATOM 0 HA ASN A 43 8.859 -1.391 2.474 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.002 0.223 -0.117 1.00 0.00 H new ATOM 0 HB3 ASN A 43 9.555 0.798 1.444 1.00 0.00 H new ATOM 0 HD21 ASN A 43 12.512 -0.683 -0.393 1.00 0.00 H new ATOM 0 HD22 ASN A 43 11.347 0.598 -0.745 1.00 0.00 H new ATOM 708 N LEU A 44 6.305 -0.115 0.800 1.00 0.00 N ATOM 709 CA LEU A 44 5.038 0.598 0.943 1.00 0.00 C ATOM 710 C LEU A 44 4.146 -0.082 1.977 1.00 0.00 C ATOM 711 O LEU A 44 3.469 0.594 2.747 1.00 0.00 O ATOM 712 CB LEU A 44 4.307 0.644 -0.396 1.00 0.00 C ATOM 713 CG LEU A 44 5.104 1.457 -1.443 1.00 0.00 C ATOM 714 CD1 LEU A 44 4.393 1.385 -2.799 1.00 0.00 C ATOM 715 CD2 LEU A 44 5.216 2.927 -1.010 1.00 0.00 C ATOM 0 H LEU A 44 6.489 -0.462 -0.141 1.00 0.00 H new ATOM 0 HA LEU A 44 5.258 1.612 1.277 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.150 -0.371 -0.762 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.322 1.089 -0.260 1.00 0.00 H new ATOM 0 HG LEU A 44 6.105 1.033 -1.525 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.956 1.958 -3.536 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.328 0.346 -3.121 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.389 1.800 -2.706 1.00 0.00 H new ATOM 0 HD21 LEU A 44 5.780 3.485 -1.758 1.00 0.00 H new ATOM 0 HD22 LEU A 44 4.218 3.355 -0.914 1.00 0.00 H new ATOM 0 HD23 LEU A 44 5.730 2.986 -0.050 1.00 0.00 H new ATOM 727 N LEU A 45 4.154 -1.423 1.993 1.00 0.00 N ATOM 728 CA LEU A 45 3.345 -2.173 2.959 1.00 0.00 C ATOM 729 C LEU A 45 3.805 -1.843 4.381 1.00 0.00 C ATOM 730 O LEU A 45 2.987 -1.538 5.255 1.00 0.00 O ATOM 731 CB LEU A 45 3.473 -3.682 2.680 1.00 0.00 C ATOM 732 CG LEU A 45 2.853 -4.519 3.824 1.00 0.00 C ATOM 733 CD1 LEU A 45 1.355 -4.209 3.967 1.00 0.00 C ATOM 734 CD2 LEU A 45 3.035 -6.015 3.524 1.00 0.00 C ATOM 0 H LEU A 45 4.704 -2.001 1.357 1.00 0.00 H new ATOM 0 HA LEU A 45 2.297 -1.890 2.859 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.977 -3.924 1.740 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.524 -3.945 2.563 1.00 0.00 H new ATOM 0 HG LEU A 45 3.358 -4.263 4.756 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.935 -4.807 4.776 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.222 -3.151 4.191 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.843 -4.450 3.035 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.598 -6.604 4.331 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.539 -6.261 2.585 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.098 -6.243 3.443 1.00 0.00 H new ATOM 746 N ALA A 46 5.123 -1.877 4.587 1.00 0.00 N ATOM 747 CA ALA A 46 5.698 -1.552 5.894 1.00 0.00 C ATOM 748 C ALA A 46 5.414 -0.087 6.226 1.00 0.00 C ATOM 749 O ALA A 46 5.030 0.251 7.350 1.00 0.00 O ATOM 750 CB ALA A 46 7.211 -1.791 5.874 1.00 0.00 C ATOM 0 H ALA A 46 5.807 -2.124 3.872 1.00 0.00 H new ATOM 0 HA ALA A 46 5.247 -2.192 6.653 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.631 -1.547 6.850 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.411 -2.838 5.644 1.00 0.00 H new ATOM 0 HB3 ALA A 46 7.669 -1.159 5.113 1.00 0.00 H new ATOM 756 N GLU A 47 5.595 0.768 5.219 1.00 0.00 N ATOM 757 CA GLU A 47 5.356 2.203 5.360 1.00 0.00 C ATOM 758 C GLU A 47 3.892 2.478 5.711 1.00 0.00 C ATOM 759 O GLU A 47 3.599 3.373 6.506 1.00 0.00 O ATOM 760 CB GLU A 47 5.717 2.909 4.043 1.00 0.00 C ATOM 761 CG GLU A 47 7.247 3.025 3.902 1.00 0.00 C ATOM 762 CD GLU A 47 7.814 4.003 4.940 1.00 0.00 C ATOM 763 OE1 GLU A 47 7.435 5.164 4.910 1.00 0.00 O ATOM 764 OE2 GLU A 47 8.633 3.582 5.744 1.00 0.00 O ATOM 0 H GLU A 47 5.909 0.488 4.290 1.00 0.00 H new ATOM 0 HA GLU A 47 5.979 2.586 6.168 1.00 0.00 H new ATOM 0 HB2 GLU A 47 5.308 2.352 3.200 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.266 3.901 4.019 1.00 0.00 H new ATOM 0 HG2 GLU A 47 7.705 2.044 4.031 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.500 3.365 2.898 1.00 0.00 H new ATOM 771 N ALA A 48 2.983 1.701 5.118 1.00 0.00 N ATOM 772 CA ALA A 48 1.555 1.864 5.382 1.00 0.00 C ATOM 773 C ALA A 48 1.271 1.565 6.848 1.00 0.00 C ATOM 774 O ALA A 48 0.513 2.284 7.505 1.00 0.00 O ATOM 775 CB ALA A 48 0.739 0.922 4.489 1.00 0.00 C ATOM 0 H ALA A 48 3.210 0.958 4.457 1.00 0.00 H new ATOM 0 HA ALA A 48 1.267 2.891 5.160 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.323 1.054 4.696 1.00 0.00 H new ATOM 0 HB2 ALA A 48 0.936 1.152 3.442 1.00 0.00 H new ATOM 0 HB3 ALA A 48 1.023 -0.110 4.693 1.00 0.00 H new ATOM 781 N LYS A 49 1.907 0.507 7.357 1.00 0.00 N ATOM 782 CA LYS A 49 1.740 0.124 8.753 1.00 0.00 C ATOM 783 C LYS A 49 2.291 1.227 9.657 1.00 0.00 C ATOM 784 O LYS A 49 1.737 1.499 10.722 1.00 0.00 O ATOM 785 CB LYS A 49 2.470 -1.200 9.037 1.00 0.00 C ATOM 786 CG LYS A 49 1.552 -2.140 9.838 1.00 0.00 C ATOM 787 CD LYS A 49 2.398 -3.183 10.584 1.00 0.00 C ATOM 788 CE LYS A 49 1.558 -4.437 10.856 1.00 0.00 C ATOM 789 NZ LYS A 49 2.351 -5.396 11.678 1.00 0.00 N ATOM 0 H LYS A 49 2.537 -0.093 6.825 1.00 0.00 H new ATOM 0 HA LYS A 49 0.678 -0.014 8.957 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.762 -1.673 8.099 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.386 -1.008 9.596 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.958 -1.565 10.548 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.852 -2.638 9.167 1.00 0.00 H new ATOM 0 HD2 LYS A 49 3.275 -3.444 9.992 1.00 0.00 H new ATOM 0 HD3 LYS A 49 2.760 -2.766 11.524 1.00 0.00 H new ATOM 0 HE2 LYS A 49 0.640 -4.167 11.377 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.265 -4.903 9.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 1.783 -6.247 11.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 3.215 -5.662 11.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.609 -4.949 12.581 1.00 0.00 H new ATOM 803 N LYS A 50 3.387 1.859 9.211 1.00 0.00 N ATOM 804 CA LYS A 50 4.015 2.941 9.966 1.00 0.00 C ATOM 805 C LYS A 50 3.029 4.094 10.150 1.00 0.00 C ATOM 806 O LYS A 50 2.884 4.626 11.254 1.00 0.00 O ATOM 807 CB LYS A 50 5.259 3.427 9.213 1.00 0.00 C ATOM 808 CG LYS A 50 6.077 4.380 10.099 1.00 0.00 C ATOM 809 CD LYS A 50 7.415 4.700 9.415 1.00 0.00 C ATOM 810 CE LYS A 50 7.206 5.712 8.279 1.00 0.00 C ATOM 811 NZ LYS A 50 8.480 5.871 7.520 1.00 0.00 N ATOM 0 H LYS A 50 3.853 1.636 8.331 1.00 0.00 H new ATOM 0 HA LYS A 50 4.307 2.574 10.950 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.872 2.575 8.920 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.962 3.936 8.296 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.518 5.299 10.275 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.255 3.924 11.073 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.117 5.103 10.145 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.857 3.785 9.019 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.413 5.371 7.614 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.889 6.672 8.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.337 6.543 6.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.220 6.231 8.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.772 4.950 7.135 1.00 0.00 H new ATOM 825 N LEU A 51 2.340 4.452 9.059 1.00 0.00 N ATOM 826 CA LEU A 51 1.343 5.523 9.099 1.00 0.00 C ATOM 827 C LEU A 51 0.209 5.131 10.047 1.00 0.00 C ATOM 828 O LEU A 51 -0.211 5.928 10.890 1.00 0.00 O ATOM 829 CB LEU A 51 0.792 5.771 7.681 1.00 0.00 C ATOM 830 CG LEU A 51 1.879 6.407 6.793 1.00 0.00 C ATOM 831 CD1 LEU A 51 1.366 6.512 5.350 1.00 0.00 C ATOM 832 CD2 LEU A 51 2.230 7.813 7.313 1.00 0.00 C ATOM 0 H LEU A 51 2.455 4.017 8.144 1.00 0.00 H new ATOM 0 HA LEU A 51 1.807 6.440 9.462 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.458 4.830 7.243 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.078 6.426 7.730 1.00 0.00 H new ATOM 0 HG LEU A 51 2.771 5.782 6.822 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.135 6.962 4.722 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.128 5.517 4.975 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.470 7.132 5.327 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.999 8.254 6.679 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.339 8.441 7.293 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.601 7.741 8.336 1.00 0.00 H new ATOM 844 N ASN A 52 -0.259 3.886 9.908 1.00 0.00 N ATOM 845 CA ASN A 52 -1.328 3.358 10.760 1.00 0.00 C ATOM 846 C ASN A 52 -0.911 3.407 12.231 1.00 0.00 C ATOM 847 O ASN A 52 -1.666 3.886 13.081 1.00 0.00 O ATOM 848 CB ASN A 52 -1.648 1.911 10.324 1.00 0.00 C ATOM 849 CG ASN A 52 -2.222 1.073 11.475 1.00 0.00 C ATOM 850 OD1 ASN A 52 -1.469 0.499 12.261 1.00 0.00 O ATOM 851 ND2 ASN A 52 -3.512 0.963 11.617 1.00 0.00 N ATOM 0 H ASN A 52 0.087 3.225 9.212 1.00 0.00 H new ATOM 0 HA ASN A 52 -2.223 3.971 10.650 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.361 1.931 9.500 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.741 1.437 9.949 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -3.895 0.402 12.378 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -4.139 1.438 10.967 1.00 0.00 H new ATOM 858 N ASP A 53 0.292 2.902 12.517 1.00 0.00 N ATOM 859 CA ASP A 53 0.811 2.879 13.886 1.00 0.00 C ATOM 860 C ASP A 53 0.945 4.290 14.450 1.00 0.00 C ATOM 861 O ASP A 53 0.684 4.519 15.635 1.00 0.00 O ATOM 862 CB ASP A 53 2.183 2.193 13.908 1.00 0.00 C ATOM 863 CG ASP A 53 2.665 2.003 15.350 1.00 0.00 C ATOM 864 OD1 ASP A 53 2.267 1.027 15.965 1.00 0.00 O ATOM 865 OD2 ASP A 53 3.422 2.839 15.817 1.00 0.00 O ATOM 0 H ASP A 53 0.923 2.505 11.821 1.00 0.00 H new ATOM 0 HA ASP A 53 0.106 2.324 14.505 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.121 1.226 13.409 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.905 2.792 13.353 1.00 0.00 H new ATOM 870 N ALA A 54 1.380 5.224 13.603 1.00 0.00 N ATOM 871 CA ALA A 54 1.579 6.603 14.034 1.00 0.00 C ATOM 872 C ALA A 54 0.246 7.326 14.274 1.00 0.00 C ATOM 873 O ALA A 54 0.047 7.932 15.330 1.00 0.00 O ATOM 874 CB ALA A 54 2.394 7.361 12.981 1.00 0.00 C ATOM 0 H ALA A 54 1.599 5.050 12.622 1.00 0.00 H new ATOM 0 HA ALA A 54 2.120 6.580 14.980 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.541 8.391 13.306 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.363 6.879 12.855 1.00 0.00 H new ATOM 0 HB3 ALA A 54 1.859 7.353 12.032 1.00 0.00 H new ATOM 880 N GLN A 55 -0.652 7.266 13.284 1.00 0.00 N ATOM 881 CA GLN A 55 -1.960 7.930 13.386 1.00 0.00 C ATOM 882 C GLN A 55 -2.844 7.281 14.457 1.00 0.00 C ATOM 883 O GLN A 55 -3.715 7.944 15.026 1.00 0.00 O ATOM 884 CB GLN A 55 -2.679 7.905 12.027 1.00 0.00 C ATOM 885 CG GLN A 55 -1.919 8.774 11.016 1.00 0.00 C ATOM 886 CD GLN A 55 -2.281 8.341 9.600 1.00 0.00 C ATOM 887 OE1 GLN A 55 -2.749 9.145 8.796 1.00 0.00 O ATOM 888 NE2 GLN A 55 -2.091 7.098 9.256 1.00 0.00 N ATOM 0 H GLN A 55 -0.500 6.768 12.407 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.780 8.964 13.681 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -2.746 6.881 11.661 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.700 8.271 12.139 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -2.170 9.825 11.162 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -0.845 8.679 11.173 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -1.702 6.437 9.928 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -2.331 6.787 8.315 1.00 0.00 H new ATOM 897 N ALA A 56 -2.625 5.984 14.715 1.00 0.00 N ATOM 898 CA ALA A 56 -3.416 5.248 15.710 1.00 0.00 C ATOM 899 C ALA A 56 -3.362 5.933 17.087 1.00 0.00 C ATOM 900 O ALA A 56 -2.334 6.510 17.454 1.00 0.00 O ATOM 901 CB ALA A 56 -2.891 3.814 15.836 1.00 0.00 C ATOM 0 H ALA A 56 -1.909 5.425 14.250 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.452 5.236 15.371 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.482 3.274 16.576 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -2.969 3.312 14.872 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.848 3.835 16.150 1.00 0.00 H new ATOM 907 N PRO A 57 -4.444 5.877 17.850 1.00 0.00 N ATOM 908 CA PRO A 57 -4.513 6.502 19.209 1.00 0.00 C ATOM 909 C PRO A 57 -3.711 5.719 20.251 1.00 0.00 C ATOM 910 O PRO A 57 -3.518 4.506 20.116 1.00 0.00 O ATOM 911 CB PRO A 57 -6.010 6.490 19.539 1.00 0.00 C ATOM 912 CG PRO A 57 -6.572 5.344 18.766 1.00 0.00 C ATOM 913 CD PRO A 57 -5.717 5.207 17.504 1.00 0.00 C ATOM 0 HA PRO A 57 -4.079 7.502 19.221 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -6.176 6.363 20.609 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -6.484 7.429 19.252 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.543 4.428 19.355 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -7.616 5.525 18.509 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -5.558 4.161 17.243 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -6.195 5.680 16.646 1.00 0.00 H new ATOM 921 N LYS A 58 -3.256 6.428 21.289 1.00 0.00 N ATOM 922 CA LYS A 58 -2.473 5.818 22.372 1.00 0.00 C ATOM 923 C LYS A 58 -3.329 5.672 23.635 1.00 0.00 C ATOM 924 O LYS A 58 -3.410 4.568 24.152 1.00 0.00 O ATOM 925 CB LYS A 58 -1.243 6.687 22.679 1.00 0.00 C ATOM 926 CG LYS A 58 -0.289 6.691 21.474 1.00 0.00 C ATOM 927 CD LYS A 58 0.979 7.488 21.814 1.00 0.00 C ATOM 928 CE LYS A 58 1.894 7.561 20.584 1.00 0.00 C ATOM 929 NZ LYS A 58 2.944 8.597 20.808 1.00 0.00 N ATOM 930 OXT LYS A 58 -3.890 6.667 24.068 1.00 0.00 O ATOM 0 H LYS A 58 -3.417 7.429 21.403 1.00 0.00 H new ATOM 0 HA LYS A 58 -2.147 4.828 22.052 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -1.555 7.706 22.910 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -0.728 6.304 23.560 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -0.025 5.668 21.205 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -0.784 7.131 20.608 1.00 0.00 H new ATOM 0 HD2 LYS A 58 0.711 8.493 22.139 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.506 7.015 22.643 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.357 6.591 20.404 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.310 7.805 19.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 3.565 8.648 19.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 2.493 9.522 20.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 3.507 8.345 21.645 1.00 0.00 H new TER 944 LYS A 58