USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 311 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 13 HIS : no HD1:sc= -2.81 K(o=-3.7,f=1) USER MOD Set 1.2: A 25 SER OG : rot 180:sc= -0.857 USER MOD Single : A 1 GLY N :NH3+ -106:sc= 0.0388 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0845 X(o=-0.085,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.11 K(o=-1.1,f=-4.1!) USER MOD Single : A 27 HIS : no HD1:sc=-0.00947 X(o=-0.0095,f=-0.23) USER MOD Single : A 30 GLN : amide:sc= -1.48! K(o=-1.5!,f=-0.59) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 36 THR OG1 : rot -66:sc= -0.333 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 49:sc= 0.561 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.312 -24.408 3.817 1.00 0.00 N ATOM 2 CA GLY A 1 10.019 -24.017 3.289 1.00 0.00 C ATOM 3 C GLY A 1 10.135 -23.061 2.118 1.00 0.00 C ATOM 4 O GLY A 1 11.103 -22.308 2.017 1.00 0.00 O ATOM 0 H1 GLY A 1 11.521 -25.387 3.534 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.046 -23.775 3.441 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.297 -24.344 4.855 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.474 -24.907 2.974 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.434 -23.548 4.080 1.00 0.00 H new ATOM 8 N SER A 2 9.148 -23.094 1.229 1.00 0.00 N ATOM 9 CA SER A 2 9.147 -22.228 0.056 1.00 0.00 C ATOM 10 C SER A 2 8.201 -21.047 0.253 1.00 0.00 C ATOM 11 O SER A 2 7.089 -21.205 0.757 1.00 0.00 O ATOM 12 CB SER A 2 8.739 -23.020 -1.188 1.00 0.00 C ATOM 13 OG SER A 2 9.863 -23.640 -1.789 1.00 0.00 O ATOM 0 H SER A 2 8.339 -23.711 1.299 1.00 0.00 H new ATOM 0 HA SER A 2 10.157 -21.843 -0.082 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.004 -23.778 -0.916 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.260 -22.354 -1.906 1.00 0.00 H new ATOM 0 HG SER A 2 9.576 -24.141 -2.581 1.00 0.00 H new ATOM 19 N SER A 3 8.652 -19.863 -0.149 1.00 0.00 N ATOM 20 CA SER A 3 7.849 -18.653 -0.013 1.00 0.00 C ATOM 21 C SER A 3 6.565 -18.759 -0.831 1.00 0.00 C ATOM 22 O SER A 3 6.410 -19.664 -1.651 1.00 0.00 O ATOM 23 CB SER A 3 8.652 -17.430 -0.460 1.00 0.00 C ATOM 24 OG SER A 3 8.730 -17.359 -1.873 1.00 0.00 O ATOM 0 H SER A 3 9.569 -19.716 -0.571 1.00 0.00 H new ATOM 0 HA SER A 3 7.582 -18.539 1.038 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.186 -16.524 -0.073 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.656 -17.477 -0.039 1.00 0.00 H new ATOM 0 HG SER A 3 9.247 -16.568 -2.133 1.00 0.00 H new ATOM 30 N GLY A 4 5.646 -17.826 -0.601 1.00 0.00 N ATOM 31 CA GLY A 4 4.387 -17.831 -1.324 1.00 0.00 C ATOM 32 C GLY A 4 3.237 -18.344 -0.480 1.00 0.00 C ATOM 33 O GLY A 4 2.397 -19.106 -0.959 1.00 0.00 O ATOM 0 H GLY A 4 5.751 -17.067 0.073 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.162 -16.820 -1.663 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.485 -18.452 -2.215 1.00 0.00 H new ATOM 37 N SER A 5 3.198 -17.926 0.782 1.00 0.00 N ATOM 38 CA SER A 5 2.145 -18.352 1.696 1.00 0.00 C ATOM 39 C SER A 5 0.838 -17.624 1.397 1.00 0.00 C ATOM 40 O SER A 5 -0.210 -18.248 1.232 1.00 0.00 O ATOM 41 CB SER A 5 2.564 -18.097 3.145 1.00 0.00 C ATOM 42 OG SER A 5 1.531 -18.456 4.046 1.00 0.00 O ATOM 0 H SER A 5 3.884 -17.293 1.194 1.00 0.00 H new ATOM 0 HA SER A 5 1.986 -19.421 1.554 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.464 -18.668 3.372 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.814 -17.044 3.275 1.00 0.00 H new ATOM 0 HG SER A 5 1.825 -18.285 4.965 1.00 0.00 H new ATOM 48 N SER A 6 0.909 -16.298 1.328 1.00 0.00 N ATOM 49 CA SER A 6 -0.268 -15.483 1.053 1.00 0.00 C ATOM 50 C SER A 6 -1.004 -15.991 -0.184 1.00 0.00 C ATOM 51 O SER A 6 -0.540 -16.905 -0.864 1.00 0.00 O ATOM 52 CB SER A 6 0.133 -14.020 0.856 1.00 0.00 C ATOM 53 OG SER A 6 0.632 -13.799 -0.452 1.00 0.00 O ATOM 0 H SER A 6 1.769 -15.766 1.459 1.00 0.00 H new ATOM 0 HA SER A 6 -0.938 -15.557 1.909 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.729 -13.377 1.033 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.892 -13.746 1.589 1.00 0.00 H new ATOM 0 HG SER A 6 0.880 -12.856 -0.553 1.00 0.00 H new ATOM 59 N GLY A 7 -2.156 -15.391 -0.468 1.00 0.00 N ATOM 60 CA GLY A 7 -2.938 -15.795 -1.621 1.00 0.00 C ATOM 61 C GLY A 7 -4.420 -15.880 -1.316 1.00 0.00 C ATOM 62 O GLY A 7 -5.038 -16.932 -1.484 1.00 0.00 O ATOM 0 H GLY A 7 -2.561 -14.632 0.080 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.777 -15.085 -2.432 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.586 -16.765 -1.973 1.00 0.00 H new ATOM 66 N THR A 8 -4.994 -14.769 -0.863 1.00 0.00 N ATOM 67 CA THR A 8 -6.412 -14.722 -0.531 1.00 0.00 C ATOM 68 C THR A 8 -7.205 -13.985 -1.603 1.00 0.00 C ATOM 69 O THR A 8 -8.083 -13.179 -1.297 1.00 0.00 O ATOM 70 CB THR A 8 -6.648 -14.037 0.828 1.00 0.00 C ATOM 71 OG1 THR A 8 -6.104 -12.712 0.810 1.00 0.00 O ATOM 72 CG2 THR A 8 -6.012 -14.836 1.956 1.00 0.00 C ATOM 0 H THR A 8 -4.498 -13.890 -0.718 1.00 0.00 H new ATOM 0 HA THR A 8 -6.757 -15.754 -0.475 1.00 0.00 H new ATOM 0 HB THR A 8 -7.723 -13.986 1.002 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.260 -12.283 1.677 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.192 -14.332 2.905 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.449 -15.834 1.986 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.938 -14.915 1.785 1.00 0.00 H new ATOM 80 N GLY A 9 -6.890 -14.266 -2.864 1.00 0.00 N ATOM 81 CA GLY A 9 -7.583 -13.620 -3.964 1.00 0.00 C ATOM 82 C GLY A 9 -6.791 -12.469 -4.552 1.00 0.00 C ATOM 83 O GLY A 9 -5.880 -11.945 -3.914 1.00 0.00 O ATOM 0 H GLY A 9 -6.167 -14.929 -3.143 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.784 -14.354 -4.744 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.548 -13.252 -3.616 1.00 0.00 H new ATOM 87 N GLU A 10 -7.140 -12.077 -5.774 1.00 0.00 N ATOM 88 CA GLU A 10 -6.452 -10.982 -6.449 1.00 0.00 C ATOM 89 C GLU A 10 -7.360 -9.761 -6.567 1.00 0.00 C ATOM 90 O GLU A 10 -8.570 -9.889 -6.752 1.00 0.00 O ATOM 91 CB GLU A 10 -5.987 -11.422 -7.838 1.00 0.00 C ATOM 92 CG GLU A 10 -7.122 -11.587 -8.836 1.00 0.00 C ATOM 93 CD GLU A 10 -6.630 -11.685 -10.267 1.00 0.00 C ATOM 94 OE1 GLU A 10 -5.535 -11.160 -10.556 1.00 0.00 O ATOM 95 OE2 GLU A 10 -7.342 -12.288 -11.098 1.00 0.00 O ATOM 0 H GLU A 10 -7.893 -12.500 -6.316 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.581 -10.710 -5.852 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.279 -10.689 -8.224 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.451 -12.367 -7.750 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.691 -12.483 -8.589 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.805 -10.742 -8.747 1.00 0.00 H new ATOM 102 N ARG A 11 -6.766 -8.577 -6.457 1.00 0.00 N ATOM 103 CA ARG A 11 -7.520 -7.333 -6.549 1.00 0.00 C ATOM 104 C ARG A 11 -7.621 -6.865 -7.998 1.00 0.00 C ATOM 105 O ARG A 11 -6.786 -7.191 -8.842 1.00 0.00 O ATOM 106 CB ARG A 11 -6.860 -6.247 -5.697 1.00 0.00 C ATOM 107 CG ARG A 11 -7.006 -6.474 -4.201 1.00 0.00 C ATOM 108 CD ARG A 11 -6.255 -5.421 -3.402 1.00 0.00 C ATOM 109 NE ARG A 11 -5.864 -5.911 -2.083 1.00 0.00 N ATOM 110 CZ ARG A 11 -6.724 -6.122 -1.092 1.00 0.00 C ATOM 111 NH1 ARG A 11 -8.016 -5.888 -1.271 1.00 0.00 N ATOM 112 NH2 ARG A 11 -6.291 -6.569 0.080 1.00 0.00 N ATOM 0 H ARG A 11 -5.765 -8.453 -6.304 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.526 -7.519 -6.173 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.800 -6.195 -5.946 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.295 -5.281 -5.954 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.062 -6.454 -3.930 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.630 -7.464 -3.944 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.366 -5.114 -3.953 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.882 -4.536 -3.289 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.877 -6.102 -1.913 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.352 -5.545 -2.171 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.674 -6.051 -0.509 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.297 -6.751 0.221 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.952 -6.731 0.840 1.00 0.00 H new ATOM 126 N PRO A 12 -8.669 -6.082 -8.296 1.00 0.00 N ATOM 127 CA PRO A 12 -8.905 -5.553 -9.642 1.00 0.00 C ATOM 128 C PRO A 12 -7.879 -4.497 -10.038 1.00 0.00 C ATOM 129 O PRO A 12 -7.952 -3.922 -11.125 1.00 0.00 O ATOM 130 CB PRO A 12 -10.300 -4.932 -9.540 1.00 0.00 C ATOM 131 CG PRO A 12 -10.461 -4.597 -8.097 1.00 0.00 C ATOM 132 CD PRO A 12 -9.704 -5.653 -7.340 1.00 0.00 C ATOM 0 HA PRO A 12 -8.824 -6.328 -10.404 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.384 -4.043 -10.165 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.069 -5.629 -9.873 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.067 -3.604 -7.881 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.513 -4.592 -7.813 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.266 -5.255 -6.425 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.351 -6.481 -7.050 1.00 0.00 H new ATOM 140 N HIS A 13 -6.923 -4.245 -9.149 1.00 0.00 N ATOM 141 CA HIS A 13 -5.881 -3.258 -9.407 1.00 0.00 C ATOM 142 C HIS A 13 -4.548 -3.708 -8.817 1.00 0.00 C ATOM 143 O HIS A 13 -4.475 -4.111 -7.656 1.00 0.00 O ATOM 144 CB HIS A 13 -6.278 -1.902 -8.823 1.00 0.00 C ATOM 145 CG HIS A 13 -7.686 -1.503 -9.140 1.00 0.00 C ATOM 146 ND1 HIS A 13 -8.070 -1.008 -10.368 1.00 0.00 N ATOM 147 CD2 HIS A 13 -8.806 -1.528 -8.380 1.00 0.00 C ATOM 148 CE1 HIS A 13 -9.365 -0.746 -10.350 1.00 0.00 C ATOM 149 NE2 HIS A 13 -9.835 -1.053 -9.154 1.00 0.00 N ATOM 0 H HIS A 13 -6.849 -4.710 -8.244 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.766 -3.161 -10.487 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.152 -1.931 -7.741 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.599 -1.139 -9.203 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.877 -1.860 -7.355 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.941 -0.349 -11.173 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.805 -0.953 -8.855 1.00 0.00 H new ATOM 157 N LYS A 14 -3.495 -3.638 -9.625 1.00 0.00 N ATOM 158 CA LYS A 14 -2.164 -4.038 -9.184 1.00 0.00 C ATOM 159 C LYS A 14 -1.101 -3.096 -9.739 1.00 0.00 C ATOM 160 O LYS A 14 -1.255 -2.542 -10.828 1.00 0.00 O ATOM 161 CB LYS A 14 -1.868 -5.473 -9.624 1.00 0.00 C ATOM 162 CG LYS A 14 -0.496 -5.969 -9.202 1.00 0.00 C ATOM 163 CD LYS A 14 -0.192 -7.337 -9.788 1.00 0.00 C ATOM 164 CE LYS A 14 1.256 -7.737 -9.550 1.00 0.00 C ATOM 165 NZ LYS A 14 1.647 -8.919 -10.366 1.00 0.00 N ATOM 0 H LYS A 14 -3.538 -3.308 -10.589 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.139 -3.986 -8.096 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.628 -6.135 -9.209 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.949 -5.535 -10.709 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.264 -5.257 -9.524 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.445 -6.019 -8.114 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.854 -8.080 -9.342 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.397 -7.329 -10.859 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.909 -6.898 -9.791 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.402 -7.961 -8.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.641 -9.159 -10.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.041 -9.727 -10.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.533 -8.697 -11.376 1.00 0.00 H new ATOM 179 N CYS A 15 -0.021 -2.919 -8.985 1.00 0.00 N ATOM 180 CA CYS A 15 1.069 -2.044 -9.402 1.00 0.00 C ATOM 181 C CYS A 15 2.234 -2.856 -9.961 1.00 0.00 C ATOM 182 O CYS A 15 3.187 -3.165 -9.248 1.00 0.00 O ATOM 183 CB CYS A 15 1.545 -1.192 -8.225 1.00 0.00 C ATOM 184 SG CYS A 15 2.687 0.149 -8.691 1.00 0.00 S ATOM 0 H CYS A 15 0.123 -3.370 -8.082 1.00 0.00 H new ATOM 0 HA CYS A 15 0.695 -1.388 -10.189 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.676 -0.759 -7.729 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.038 -1.838 -7.498 1.00 0.00 H new ATOM 189 N ASN A 16 2.149 -3.197 -11.243 1.00 0.00 N ATOM 190 CA ASN A 16 3.196 -3.973 -11.898 1.00 0.00 C ATOM 191 C ASN A 16 4.577 -3.435 -11.539 1.00 0.00 C ATOM 192 O ASN A 16 5.548 -4.187 -11.472 1.00 0.00 O ATOM 193 CB ASN A 16 3.004 -3.947 -13.416 1.00 0.00 C ATOM 194 CG ASN A 16 3.616 -5.156 -14.097 1.00 0.00 C ATOM 195 OD1 ASN A 16 4.509 -5.025 -14.934 1.00 0.00 O ATOM 196 ND2 ASN A 16 3.137 -6.342 -13.739 1.00 0.00 N ATOM 0 H ASN A 16 1.367 -2.948 -11.848 1.00 0.00 H new ATOM 0 HA ASN A 16 3.125 -5.002 -11.547 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.939 -3.905 -13.644 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.452 -3.040 -13.821 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.510 -7.192 -14.162 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.396 -6.403 -13.041 1.00 0.00 H new ATOM 203 N GLU A 17 4.656 -2.128 -11.310 1.00 0.00 N ATOM 204 CA GLU A 17 5.919 -1.489 -10.958 1.00 0.00 C ATOM 205 C GLU A 17 6.591 -2.217 -9.798 1.00 0.00 C ATOM 206 O GLU A 17 7.682 -2.770 -9.945 1.00 0.00 O ATOM 207 CB GLU A 17 5.688 -0.022 -10.589 1.00 0.00 C ATOM 208 CG GLU A 17 4.996 0.778 -11.680 1.00 0.00 C ATOM 209 CD GLU A 17 5.884 1.011 -12.886 1.00 0.00 C ATOM 210 OE1 GLU A 17 6.062 0.067 -13.684 1.00 0.00 O ATOM 211 OE2 GLU A 17 6.401 2.138 -13.033 1.00 0.00 O ATOM 0 H GLU A 17 3.861 -1.491 -11.362 1.00 0.00 H new ATOM 0 HA GLU A 17 6.577 -1.538 -11.826 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.089 0.025 -9.680 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.648 0.443 -10.363 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.094 0.252 -11.994 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.680 1.739 -11.275 1.00 0.00 H new ATOM 218 N CYS A 18 5.934 -2.212 -8.643 1.00 0.00 N ATOM 219 CA CYS A 18 6.467 -2.870 -7.456 1.00 0.00 C ATOM 220 C CYS A 18 5.688 -4.145 -7.144 1.00 0.00 C ATOM 221 O CYS A 18 6.267 -5.162 -6.766 1.00 0.00 O ATOM 222 CB CYS A 18 6.416 -1.922 -6.256 1.00 0.00 C ATOM 223 SG CYS A 18 4.730 -1.461 -5.743 1.00 0.00 S ATOM 0 H CYS A 18 5.031 -1.759 -8.504 1.00 0.00 H new ATOM 0 HA CYS A 18 7.504 -3.139 -7.655 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.925 -2.391 -5.414 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.971 -1.016 -6.499 1.00 0.00 H new ATOM 228 N GLY A 19 4.370 -4.081 -7.307 1.00 0.00 N ATOM 229 CA GLY A 19 3.533 -5.236 -7.040 1.00 0.00 C ATOM 230 C GLY A 19 2.473 -4.954 -5.993 1.00 0.00 C ATOM 231 O GLY A 19 1.865 -5.876 -5.450 1.00 0.00 O ATOM 0 H GLY A 19 3.867 -3.250 -7.619 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.051 -5.553 -7.965 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.158 -6.064 -6.706 1.00 0.00 H new ATOM 235 N LYS A 20 2.251 -3.675 -5.708 1.00 0.00 N ATOM 236 CA LYS A 20 1.258 -3.272 -4.719 1.00 0.00 C ATOM 237 C LYS A 20 -0.148 -3.328 -5.307 1.00 0.00 C ATOM 238 O LYS A 20 -0.375 -2.905 -6.441 1.00 0.00 O ATOM 239 CB LYS A 20 1.556 -1.859 -4.214 1.00 0.00 C ATOM 240 CG LYS A 20 2.468 -1.827 -3.000 1.00 0.00 C ATOM 241 CD LYS A 20 1.676 -1.899 -1.705 1.00 0.00 C ATOM 242 CE LYS A 20 2.556 -2.314 -0.536 1.00 0.00 C ATOM 243 NZ LYS A 20 1.765 -2.516 0.709 1.00 0.00 N ATOM 0 H LYS A 20 2.746 -2.899 -6.148 1.00 0.00 H new ATOM 0 HA LYS A 20 1.311 -3.968 -3.882 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.015 -1.284 -5.018 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.617 -1.365 -3.965 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.167 -2.662 -3.047 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.062 -0.913 -3.014 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.227 -0.928 -1.497 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.858 -2.611 -1.817 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.081 -3.236 -0.786 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.315 -1.551 -0.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.401 -2.798 1.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.284 -1.629 0.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.057 -3.262 0.553 1.00 0.00 H new ATOM 257 N SER A 21 -1.090 -3.850 -4.528 1.00 0.00 N ATOM 258 CA SER A 21 -2.474 -3.963 -4.973 1.00 0.00 C ATOM 259 C SER A 21 -3.396 -3.118 -4.099 1.00 0.00 C ATOM 260 O SER A 21 -3.080 -2.825 -2.945 1.00 0.00 O ATOM 261 CB SER A 21 -2.924 -5.425 -4.944 1.00 0.00 C ATOM 262 OG SER A 21 -2.880 -5.946 -3.628 1.00 0.00 O ATOM 0 H SER A 21 -0.920 -4.201 -3.586 1.00 0.00 H new ATOM 0 HA SER A 21 -2.532 -3.593 -5.997 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.938 -5.504 -5.336 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.283 -6.019 -5.595 1.00 0.00 H new ATOM 0 HG SER A 21 -3.174 -6.881 -3.636 1.00 0.00 H new ATOM 268 N PHE A 22 -4.538 -2.730 -4.656 1.00 0.00 N ATOM 269 CA PHE A 22 -5.507 -1.918 -3.929 1.00 0.00 C ATOM 270 C PHE A 22 -6.933 -2.366 -4.237 1.00 0.00 C ATOM 271 O PHE A 22 -7.154 -3.221 -5.095 1.00 0.00 O ATOM 272 CB PHE A 22 -5.337 -0.440 -4.287 1.00 0.00 C ATOM 273 CG PHE A 22 -3.942 0.073 -4.066 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.925 -0.242 -4.953 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.649 0.870 -2.971 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.641 0.229 -4.753 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.367 1.344 -2.766 1.00 0.00 C ATOM 278 CZ PHE A 22 -1.362 1.023 -3.657 1.00 0.00 C ATOM 0 H PHE A 22 -4.815 -2.965 -5.609 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.326 -2.050 -2.862 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.608 -0.294 -5.333 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.032 0.152 -3.692 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.138 -0.863 -5.811 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.431 1.123 -2.270 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.857 -0.023 -5.452 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.151 1.965 -1.909 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.360 1.392 -3.498 1.00 0.00 H new ATOM 288 N ILE A 23 -7.895 -1.784 -3.530 1.00 0.00 N ATOM 289 CA ILE A 23 -9.299 -2.122 -3.728 1.00 0.00 C ATOM 290 C ILE A 23 -9.936 -1.228 -4.786 1.00 0.00 C ATOM 291 O ILE A 23 -10.514 -1.716 -5.757 1.00 0.00 O ATOM 292 CB ILE A 23 -10.098 -1.997 -2.417 1.00 0.00 C ATOM 293 CG1 ILE A 23 -9.634 -3.050 -1.409 1.00 0.00 C ATOM 294 CG2 ILE A 23 -11.589 -2.138 -2.690 1.00 0.00 C ATOM 295 CD1 ILE A 23 -8.478 -2.593 -0.547 1.00 0.00 C ATOM 0 H ILE A 23 -7.728 -1.076 -2.815 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.330 -3.158 -4.065 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.918 -1.010 -1.992 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.472 -3.320 -0.766 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -9.341 -3.952 -1.947 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -12.140 -2.047 -1.754 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.909 -1.354 -3.377 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.787 -3.113 -3.135 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.202 -3.390 0.144 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -7.625 -2.351 -1.181 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.773 -1.709 0.018 1.00 0.00 H new ATOM 307 N GLN A 24 -9.825 0.082 -4.592 1.00 0.00 N ATOM 308 CA GLN A 24 -10.389 1.044 -5.531 1.00 0.00 C ATOM 309 C GLN A 24 -9.307 1.619 -6.437 1.00 0.00 C ATOM 310 O GLN A 24 -8.125 1.609 -6.093 1.00 0.00 O ATOM 311 CB GLN A 24 -11.093 2.173 -4.776 1.00 0.00 C ATOM 312 CG GLN A 24 -12.252 1.699 -3.914 1.00 0.00 C ATOM 313 CD GLN A 24 -13.352 1.044 -4.726 1.00 0.00 C ATOM 314 OE1 GLN A 24 -13.266 0.955 -5.951 1.00 0.00 O ATOM 315 NE2 GLN A 24 -14.394 0.580 -4.046 1.00 0.00 N ATOM 0 H GLN A 24 -9.350 0.501 -3.793 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.117 0.523 -6.152 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.367 2.684 -4.144 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.461 2.905 -5.495 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.883 0.991 -3.172 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.665 2.547 -3.368 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.424 0.675 -3.031 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.164 0.128 -4.539 1.00 0.00 H new ATOM 324 N SER A 25 -9.718 2.120 -7.598 1.00 0.00 N ATOM 325 CA SER A 25 -8.782 2.697 -8.556 1.00 0.00 C ATOM 326 C SER A 25 -8.061 3.899 -7.955 1.00 0.00 C ATOM 327 O SER A 25 -6.834 3.986 -7.997 1.00 0.00 O ATOM 328 CB SER A 25 -9.517 3.113 -9.832 1.00 0.00 C ATOM 329 OG SER A 25 -10.062 1.987 -10.497 1.00 0.00 O ATOM 0 H SER A 25 -10.693 2.138 -7.898 1.00 0.00 H new ATOM 0 HA SER A 25 -8.040 1.938 -8.804 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.314 3.814 -9.584 1.00 0.00 H new ATOM 0 HB3 SER A 25 -8.829 3.635 -10.498 1.00 0.00 H new ATOM 0 HG SER A 25 -10.527 2.280 -11.308 1.00 0.00 H new ATOM 335 N ALA A 26 -8.833 4.826 -7.397 1.00 0.00 N ATOM 336 CA ALA A 26 -8.270 6.023 -6.786 1.00 0.00 C ATOM 337 C ALA A 26 -7.065 5.680 -5.916 1.00 0.00 C ATOM 338 O ALA A 26 -6.044 6.368 -5.954 1.00 0.00 O ATOM 339 CB ALA A 26 -9.328 6.744 -5.964 1.00 0.00 C ATOM 0 H ALA A 26 -9.851 4.770 -7.356 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.933 6.684 -7.584 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.893 7.636 -5.513 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.158 7.031 -6.610 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.692 6.082 -5.179 1.00 0.00 H new ATOM 345 N HIS A 27 -7.190 4.613 -5.133 1.00 0.00 N ATOM 346 CA HIS A 27 -6.111 4.180 -4.254 1.00 0.00 C ATOM 347 C HIS A 27 -4.844 3.887 -5.052 1.00 0.00 C ATOM 348 O HIS A 27 -3.758 4.357 -4.708 1.00 0.00 O ATOM 349 CB HIS A 27 -6.532 2.937 -3.469 1.00 0.00 C ATOM 350 CG HIS A 27 -7.655 3.186 -2.510 1.00 0.00 C ATOM 351 ND1 HIS A 27 -8.480 2.185 -2.042 1.00 0.00 N ATOM 352 CD2 HIS A 27 -8.087 4.330 -1.930 1.00 0.00 C ATOM 353 CE1 HIS A 27 -9.372 2.704 -1.216 1.00 0.00 C ATOM 354 NE2 HIS A 27 -9.155 4.004 -1.131 1.00 0.00 N ATOM 0 H HIS A 27 -8.028 4.033 -5.090 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.899 4.988 -3.554 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.830 2.158 -4.171 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.672 2.557 -2.918 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.669 5.316 -2.070 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.147 2.158 -0.698 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.693 4.659 -0.564 1.00 0.00 H new ATOM 362 N LEU A 28 -4.989 3.107 -6.118 1.00 0.00 N ATOM 363 CA LEU A 28 -3.856 2.751 -6.965 1.00 0.00 C ATOM 364 C LEU A 28 -3.333 3.971 -7.716 1.00 0.00 C ATOM 365 O LEU A 28 -2.157 4.319 -7.611 1.00 0.00 O ATOM 366 CB LEU A 28 -4.261 1.661 -7.959 1.00 0.00 C ATOM 367 CG LEU A 28 -3.178 1.213 -8.942 1.00 0.00 C ATOM 368 CD1 LEU A 28 -2.012 0.581 -8.200 1.00 0.00 C ATOM 369 CD2 LEU A 28 -3.753 0.242 -9.963 1.00 0.00 C ATOM 0 H LEU A 28 -5.880 2.709 -6.416 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.059 2.373 -6.324 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.595 0.790 -7.396 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.117 2.019 -8.531 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.810 2.091 -9.473 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.252 0.269 -8.916 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.584 1.307 -7.509 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.363 -0.287 -7.642 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.968 -0.066 -10.654 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.149 -0.634 -9.449 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.554 0.730 -10.518 1.00 0.00 H new ATOM 381 N ILE A 29 -4.215 4.617 -8.471 1.00 0.00 N ATOM 382 CA ILE A 29 -3.842 5.801 -9.237 1.00 0.00 C ATOM 383 C ILE A 29 -2.944 6.723 -8.420 1.00 0.00 C ATOM 384 O ILE A 29 -2.057 7.382 -8.963 1.00 0.00 O ATOM 385 CB ILE A 29 -5.083 6.587 -9.698 1.00 0.00 C ATOM 386 CG1 ILE A 29 -5.970 5.710 -10.584 1.00 0.00 C ATOM 387 CG2 ILE A 29 -4.666 7.848 -10.440 1.00 0.00 C ATOM 388 CD1 ILE A 29 -7.391 6.213 -10.704 1.00 0.00 C ATOM 0 H ILE A 29 -5.192 4.341 -8.569 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.298 5.451 -10.114 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.657 6.879 -8.818 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.529 5.650 -11.579 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.985 4.698 -10.180 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.554 8.393 -10.760 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.071 8.479 -9.779 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.073 7.577 -11.313 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.961 5.542 -11.347 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.850 6.246 -9.716 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.387 7.214 -11.136 1.00 0.00 H new ATOM 400 N GLN A 30 -3.179 6.764 -7.113 1.00 0.00 N ATOM 401 CA GLN A 30 -2.390 7.605 -6.221 1.00 0.00 C ATOM 402 C GLN A 30 -1.053 6.949 -5.894 1.00 0.00 C ATOM 403 O GLN A 30 -0.050 7.631 -5.683 1.00 0.00 O ATOM 404 CB GLN A 30 -3.164 7.884 -4.931 1.00 0.00 C ATOM 405 CG GLN A 30 -4.194 8.993 -5.067 1.00 0.00 C ATOM 406 CD GLN A 30 -3.658 10.200 -5.811 1.00 0.00 C ATOM 407 OE1 GLN A 30 -3.159 11.147 -5.202 1.00 0.00 O ATOM 408 NE2 GLN A 30 -3.757 10.172 -7.134 1.00 0.00 N ATOM 0 H GLN A 30 -3.909 6.225 -6.648 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.195 8.548 -6.731 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.666 6.970 -4.614 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.458 8.150 -4.144 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.070 8.608 -5.590 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.525 9.300 -4.075 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.178 9.366 -7.597 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.412 10.956 -7.688 1.00 0.00 H new ATOM 417 N HIS A 31 -1.046 5.620 -5.853 1.00 0.00 N ATOM 418 CA HIS A 31 0.168 4.870 -5.552 1.00 0.00 C ATOM 419 C HIS A 31 1.132 4.901 -6.734 1.00 0.00 C ATOM 420 O HIS A 31 2.255 5.391 -6.618 1.00 0.00 O ATOM 421 CB HIS A 31 -0.175 3.424 -5.195 1.00 0.00 C ATOM 422 CG HIS A 31 1.019 2.522 -5.138 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.714 2.267 -3.974 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.640 1.811 -6.108 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.712 1.440 -4.232 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.689 1.148 -5.520 1.00 0.00 N ATOM 0 H HIS A 31 -1.868 5.041 -6.025 1.00 0.00 H new ATOM 0 HA HIS A 31 0.654 5.340 -4.697 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.680 3.407 -4.229 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.880 3.034 -5.930 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.492 2.656 -3.057 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.362 1.772 -7.151 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.425 1.066 -3.512 1.00 0.00 H new ATOM 434 N GLN A 32 0.686 4.373 -7.869 1.00 0.00 N ATOM 435 CA GLN A 32 1.510 4.339 -9.071 1.00 0.00 C ATOM 436 C GLN A 32 2.379 5.588 -9.171 1.00 0.00 C ATOM 437 O GLN A 32 3.477 5.550 -9.728 1.00 0.00 O ATOM 438 CB GLN A 32 0.630 4.214 -10.316 1.00 0.00 C ATOM 439 CG GLN A 32 0.107 2.807 -10.553 1.00 0.00 C ATOM 440 CD GLN A 32 -0.577 2.657 -11.898 1.00 0.00 C ATOM 441 OE1 GLN A 32 -0.664 3.610 -12.673 1.00 0.00 O ATOM 442 NE2 GLN A 32 -1.068 1.457 -12.182 1.00 0.00 N ATOM 0 H GLN A 32 -0.241 3.963 -7.981 1.00 0.00 H new ATOM 0 HA GLN A 32 2.163 3.469 -9.008 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.215 4.896 -10.223 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.202 4.532 -11.188 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.935 2.100 -10.490 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.596 2.547 -9.761 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.974 0.695 -11.510 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.540 1.297 -13.072 1.00 0.00 H new ATOM 451 N ARG A 33 1.881 6.694 -8.629 1.00 0.00 N ATOM 452 CA ARG A 33 2.611 7.956 -8.659 1.00 0.00 C ATOM 453 C ARG A 33 4.010 7.788 -8.071 1.00 0.00 C ATOM 454 O ARG A 33 5.000 8.207 -8.671 1.00 0.00 O ATOM 455 CB ARG A 33 1.846 9.031 -7.885 1.00 0.00 C ATOM 456 CG ARG A 33 0.586 9.508 -8.589 1.00 0.00 C ATOM 457 CD ARG A 33 0.061 10.798 -7.979 1.00 0.00 C ATOM 458 NE ARG A 33 0.760 11.971 -8.495 1.00 0.00 N ATOM 459 CZ ARG A 33 0.482 13.216 -8.122 1.00 0.00 C ATOM 460 NH1 ARG A 33 -0.475 13.447 -7.234 1.00 0.00 N ATOM 461 NH2 ARG A 33 1.163 14.232 -8.636 1.00 0.00 N ATOM 0 H ARG A 33 0.975 6.742 -8.164 1.00 0.00 H new ATOM 0 HA ARG A 33 2.707 8.267 -9.699 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.578 8.639 -6.904 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.504 9.884 -7.718 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.796 9.664 -9.647 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.181 8.736 -8.527 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.005 10.890 -8.188 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.171 10.758 -6.895 1.00 0.00 H new ATOM 0 HE ARG A 33 1.503 11.827 -9.179 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.000 12.668 -6.836 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.687 14.403 -6.949 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.901 14.058 -9.318 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.949 15.187 -8.349 1.00 0.00 H new ATOM 475 N ILE A 34 4.081 7.175 -6.895 1.00 0.00 N ATOM 476 CA ILE A 34 5.358 6.952 -6.226 1.00 0.00 C ATOM 477 C ILE A 34 6.407 6.434 -7.204 1.00 0.00 C ATOM 478 O ILE A 34 7.608 6.552 -6.962 1.00 0.00 O ATOM 479 CB ILE A 34 5.217 5.952 -5.064 1.00 0.00 C ATOM 480 CG1 ILE A 34 4.982 4.540 -5.603 1.00 0.00 C ATOM 481 CG2 ILE A 34 4.082 6.369 -4.141 1.00 0.00 C ATOM 482 CD1 ILE A 34 5.565 3.454 -4.726 1.00 0.00 C ATOM 0 H ILE A 34 3.270 6.824 -6.385 1.00 0.00 H new ATOM 0 HA ILE A 34 5.679 7.915 -5.829 1.00 0.00 H new ATOM 0 HB ILE A 34 6.144 5.951 -4.490 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.910 4.374 -5.709 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.416 4.463 -6.600 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.995 5.652 -3.325 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.289 7.359 -3.734 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.148 6.395 -4.702 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.361 2.479 -5.169 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.642 3.595 -4.640 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.113 3.504 -3.736 1.00 0.00 H new ATOM 494 N HIS A 35 5.945 5.861 -8.311 1.00 0.00 N ATOM 495 CA HIS A 35 6.844 5.327 -9.328 1.00 0.00 C ATOM 496 C HIS A 35 6.866 6.226 -10.560 1.00 0.00 C ATOM 497 O HIS A 35 7.922 6.468 -11.147 1.00 0.00 O ATOM 498 CB HIS A 35 6.418 3.912 -9.722 1.00 0.00 C ATOM 499 CG HIS A 35 6.199 3.005 -8.551 1.00 0.00 C ATOM 500 ND1 HIS A 35 7.221 2.570 -7.734 1.00 0.00 N ATOM 501 CD2 HIS A 35 5.065 2.450 -8.061 1.00 0.00 C ATOM 502 CE1 HIS A 35 6.726 1.786 -6.793 1.00 0.00 C ATOM 503 NE2 HIS A 35 5.420 1.697 -6.969 1.00 0.00 N ATOM 0 H HIS A 35 4.954 5.755 -8.527 1.00 0.00 H new ATOM 0 HA HIS A 35 7.849 5.292 -8.908 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.499 3.967 -10.305 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.181 3.479 -10.369 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.205 2.815 -7.840 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.068 2.576 -8.456 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.293 1.300 -6.012 1.00 0.00 H new ATOM 511 N THR A 36 5.694 6.720 -10.948 1.00 0.00 N ATOM 512 CA THR A 36 5.579 7.590 -12.111 1.00 0.00 C ATOM 513 C THR A 36 5.944 9.028 -11.760 1.00 0.00 C ATOM 514 O THR A 36 5.126 9.937 -11.896 1.00 0.00 O ATOM 515 CB THR A 36 4.154 7.562 -12.695 1.00 0.00 C ATOM 516 OG1 THR A 36 3.204 7.295 -11.657 1.00 0.00 O ATOM 517 CG2 THR A 36 4.035 6.505 -13.783 1.00 0.00 C ATOM 0 H THR A 36 4.811 6.532 -10.473 1.00 0.00 H new ATOM 0 HA THR A 36 6.277 7.213 -12.858 1.00 0.00 H new ATOM 0 HB THR A 36 3.946 8.538 -13.135 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.343 6.388 -11.312 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.020 6.504 -14.180 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.738 6.728 -14.585 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.261 5.525 -13.364 1.00 0.00 H new ATOM 525 N GLY A 37 7.178 9.227 -11.308 1.00 0.00 N ATOM 526 CA GLY A 37 7.630 10.558 -10.945 1.00 0.00 C ATOM 527 C GLY A 37 7.288 10.915 -9.512 1.00 0.00 C ATOM 528 O GLY A 37 6.208 11.438 -9.237 1.00 0.00 O ATOM 0 H GLY A 37 7.873 8.491 -11.187 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.709 10.623 -11.085 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.177 11.288 -11.616 1.00 0.00 H new ATOM 532 N GLU A 38 8.209 10.631 -8.597 1.00 0.00 N ATOM 533 CA GLU A 38 7.997 10.924 -7.184 1.00 0.00 C ATOM 534 C GLU A 38 9.148 11.753 -6.622 1.00 0.00 C ATOM 535 O GLU A 38 9.553 11.576 -5.472 1.00 0.00 O ATOM 536 CB GLU A 38 7.851 9.626 -6.387 1.00 0.00 C ATOM 537 CG GLU A 38 7.296 9.830 -4.988 1.00 0.00 C ATOM 538 CD GLU A 38 7.780 8.777 -4.009 1.00 0.00 C ATOM 539 OE1 GLU A 38 8.994 8.486 -4.004 1.00 0.00 O ATOM 540 OE2 GLU A 38 6.944 8.245 -3.248 1.00 0.00 O ATOM 0 H GLU A 38 9.108 10.199 -8.808 1.00 0.00 H new ATOM 0 HA GLU A 38 7.078 11.502 -7.093 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.197 8.946 -6.933 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.825 9.142 -6.315 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.585 10.817 -4.627 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.207 9.811 -5.027 1.00 0.00 H new ATOM 547 N LYS A 39 9.672 12.659 -7.440 1.00 0.00 N ATOM 548 CA LYS A 39 10.777 13.517 -7.027 1.00 0.00 C ATOM 549 C LYS A 39 11.851 12.710 -6.304 1.00 0.00 C ATOM 550 O LYS A 39 12.338 13.093 -5.240 1.00 0.00 O ATOM 551 CB LYS A 39 10.266 14.637 -6.117 1.00 0.00 C ATOM 552 CG LYS A 39 11.264 15.766 -5.925 1.00 0.00 C ATOM 553 CD LYS A 39 11.091 16.848 -6.978 1.00 0.00 C ATOM 554 CE LYS A 39 11.553 16.371 -8.347 1.00 0.00 C ATOM 555 NZ LYS A 39 11.837 17.510 -9.263 1.00 0.00 N ATOM 0 H LYS A 39 9.349 12.819 -8.394 1.00 0.00 H new ATOM 0 HA LYS A 39 11.218 13.956 -7.922 1.00 0.00 H new ATOM 0 HB2 LYS A 39 9.346 15.044 -6.537 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.014 14.217 -5.144 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.138 16.199 -4.933 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.278 15.369 -5.973 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.043 17.144 -7.029 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.658 17.733 -6.689 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.450 15.762 -8.236 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.787 15.733 -8.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.149 17.144 -10.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.975 18.077 -9.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.586 18.105 -8.855 1.00 0.00 H new ATOM 569 N PRO A 40 12.232 11.567 -6.894 1.00 0.00 N ATOM 570 CA PRO A 40 13.254 10.685 -6.325 1.00 0.00 C ATOM 571 C PRO A 40 14.649 11.297 -6.388 1.00 0.00 C ATOM 572 O PRO A 40 14.813 12.452 -6.780 1.00 0.00 O ATOM 573 CB PRO A 40 13.177 9.436 -7.208 1.00 0.00 C ATOM 574 CG PRO A 40 12.630 9.924 -8.505 1.00 0.00 C ATOM 575 CD PRO A 40 11.694 11.049 -8.163 1.00 0.00 C ATOM 0 HA PRO A 40 13.078 10.487 -5.268 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.159 8.982 -7.338 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.531 8.677 -6.766 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.430 10.268 -9.161 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.106 9.127 -9.032 1.00 0.00 H new ATOM 0 HD2 PRO A 40 11.686 11.815 -8.938 1.00 0.00 H new ATOM 0 HD3 PRO A 40 10.668 10.698 -8.051 1.00 0.00 H new ATOM 583 N SER A 41 15.652 10.514 -6.001 1.00 0.00 N ATOM 584 CA SER A 41 17.033 10.981 -6.011 1.00 0.00 C ATOM 585 C SER A 41 17.862 10.203 -7.029 1.00 0.00 C ATOM 586 O SER A 41 18.657 9.337 -6.666 1.00 0.00 O ATOM 587 CB SER A 41 17.651 10.841 -4.619 1.00 0.00 C ATOM 588 OG SER A 41 17.615 9.495 -4.178 1.00 0.00 O ATOM 0 H SER A 41 15.534 9.554 -5.677 1.00 0.00 H new ATOM 0 HA SER A 41 17.033 12.033 -6.296 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.682 11.193 -4.639 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.112 11.473 -3.913 1.00 0.00 H new ATOM 0 HG SER A 41 17.966 8.911 -4.882 1.00 0.00 H new ATOM 594 N GLY A 42 17.670 10.519 -8.306 1.00 0.00 N ATOM 595 CA GLY A 42 18.406 9.841 -9.357 1.00 0.00 C ATOM 596 C GLY A 42 17.514 8.970 -10.220 1.00 0.00 C ATOM 597 O GLY A 42 17.443 7.754 -10.046 1.00 0.00 O ATOM 0 H GLY A 42 17.018 11.233 -8.631 1.00 0.00 H new ATOM 0 HA2 GLY A 42 18.903 10.581 -9.984 1.00 0.00 H new ATOM 0 HA3 GLY A 42 19.187 9.226 -8.911 1.00 0.00 H new ATOM 601 N PRO A 43 16.812 9.598 -11.174 1.00 0.00 N ATOM 602 CA PRO A 43 15.907 8.892 -12.086 1.00 0.00 C ATOM 603 C PRO A 43 16.657 8.010 -13.079 1.00 0.00 C ATOM 604 O PRO A 43 16.073 7.119 -13.696 1.00 0.00 O ATOM 605 CB PRO A 43 15.183 10.025 -12.817 1.00 0.00 C ATOM 606 CG PRO A 43 16.122 11.180 -12.748 1.00 0.00 C ATOM 607 CD PRO A 43 16.848 11.047 -11.438 1.00 0.00 C ATOM 0 HA PRO A 43 15.239 8.215 -11.554 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.964 9.754 -13.850 1.00 0.00 H new ATOM 0 HB3 PRO A 43 14.231 10.259 -12.340 1.00 0.00 H new ATOM 0 HG2 PRO A 43 16.821 11.165 -13.584 1.00 0.00 H new ATOM 0 HG3 PRO A 43 15.582 12.125 -12.800 1.00 0.00 H new ATOM 0 HD2 PRO A 43 17.871 11.418 -11.506 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.356 11.612 -10.646 1.00 0.00 H new ATOM 615 N SER A 44 17.953 8.265 -13.229 1.00 0.00 N ATOM 616 CA SER A 44 18.781 7.497 -14.151 1.00 0.00 C ATOM 617 C SER A 44 19.290 6.220 -13.488 1.00 0.00 C ATOM 618 O SER A 44 20.382 6.195 -12.920 1.00 0.00 O ATOM 619 CB SER A 44 19.963 8.341 -14.632 1.00 0.00 C ATOM 620 OG SER A 44 19.519 9.470 -15.363 1.00 0.00 O ATOM 0 H SER A 44 18.452 8.997 -12.724 1.00 0.00 H new ATOM 0 HA SER A 44 18.168 7.221 -15.009 1.00 0.00 H new ATOM 0 HB2 SER A 44 20.553 8.667 -13.776 1.00 0.00 H new ATOM 0 HB3 SER A 44 20.617 7.733 -15.257 1.00 0.00 H new ATOM 0 HG SER A 44 20.293 9.994 -15.658 1.00 0.00 H new ATOM 626 N SER A 45 18.489 5.162 -13.565 1.00 0.00 N ATOM 627 CA SER A 45 18.855 3.882 -12.971 1.00 0.00 C ATOM 628 C SER A 45 19.668 3.040 -13.950 1.00 0.00 C ATOM 629 O SER A 45 20.684 2.451 -13.585 1.00 0.00 O ATOM 630 CB SER A 45 17.601 3.117 -12.542 1.00 0.00 C ATOM 631 OG SER A 45 17.941 1.911 -11.881 1.00 0.00 O ATOM 0 H SER A 45 17.583 5.166 -14.033 1.00 0.00 H new ATOM 0 HA SER A 45 19.469 4.080 -12.093 1.00 0.00 H new ATOM 0 HB2 SER A 45 16.999 3.741 -11.881 1.00 0.00 H new ATOM 0 HB3 SER A 45 16.989 2.896 -13.416 1.00 0.00 H new ATOM 0 HG SER A 45 17.123 1.442 -11.616 1.00 0.00 H new ATOM 637 N GLY A 46 19.210 2.989 -15.197 1.00 0.00 N ATOM 638 CA GLY A 46 19.905 2.217 -16.211 1.00 0.00 C ATOM 639 C GLY A 46 18.972 1.699 -17.287 1.00 0.00 C ATOM 640 O GLY A 46 17.758 1.830 -17.140 1.00 0.00 O ATOM 0 H GLY A 46 18.371 3.468 -15.523 1.00 0.00 H new ATOM 0 HA2 GLY A 46 20.675 2.837 -16.670 1.00 0.00 H new ATOM 0 HA3 GLY A 46 20.412 1.376 -15.738 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 201 4.050 0.370 -6.754 1.00 0.00 ZN