USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 300 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 11 HIS : no HD1:sc= -1.84 K(o=-1.8,f=-2.8!) USER MOD Set 1.2: A 21 THR OG1 : rot 85:sc= 0.0518 USER MOD Set 2.1: A 6 SER OG : rot 170:sc= 0 USER MOD Set 2.2: A 9 LYS NZ :NH3+ 179:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (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= -0.0157 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= -0.973 X(o=-0.97,f=-1.1) USER MOD Single : A 20 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0108) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.226 X(o=-0.23,f=-0.05) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0269 USER MOD Single : A 27 HIS : no HD1:sc= -1.83 K(o=-1.8,f=-3.5!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.077) USER MOD Single : A 39 ASN : amide:sc= -0.245 K(o=-0.24,f=-3.5!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 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 -2.492 -22.114 22.422 1.00 0.00 N ATOM 2 CA GLY A 1 -2.921 -21.133 21.442 1.00 0.00 C ATOM 3 C GLY A 1 -3.568 -19.920 22.080 1.00 0.00 C ATOM 4 O GLY A 1 -4.793 -19.806 22.111 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.056 -22.923 21.935 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.798 -21.682 23.065 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.314 -22.441 22.969 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.062 -20.814 20.852 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.627 -21.597 20.753 1.00 0.00 H new ATOM 8 N SER A 2 -2.743 -19.013 22.593 1.00 0.00 N ATOM 9 CA SER A 2 -3.242 -17.805 23.240 1.00 0.00 C ATOM 10 C SER A 2 -4.362 -17.173 22.418 1.00 0.00 C ATOM 11 O SER A 2 -5.393 -16.772 22.959 1.00 0.00 O ATOM 12 CB SER A 2 -2.107 -16.799 23.434 1.00 0.00 C ATOM 13 OG SER A 2 -1.413 -17.041 24.646 1.00 0.00 O ATOM 0 H SER A 2 -1.726 -19.092 22.573 1.00 0.00 H new ATOM 0 HA SER A 2 -3.642 -18.083 24.215 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.414 -16.862 22.595 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.511 -15.787 23.438 1.00 0.00 H new ATOM 0 HG SER A 2 -0.691 -16.386 24.746 1.00 0.00 H new ATOM 19 N SER A 3 -4.151 -17.087 21.109 1.00 0.00 N ATOM 20 CA SER A 3 -5.140 -16.500 20.212 1.00 0.00 C ATOM 21 C SER A 3 -4.958 -17.018 18.789 1.00 0.00 C ATOM 22 O SER A 3 -3.835 -17.161 18.307 1.00 0.00 O ATOM 23 CB SER A 3 -5.033 -14.974 20.229 1.00 0.00 C ATOM 24 OG SER A 3 -6.163 -14.376 19.618 1.00 0.00 O ATOM 0 H SER A 3 -3.304 -17.416 20.646 1.00 0.00 H new ATOM 0 HA SER A 3 -6.130 -16.792 20.562 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.944 -14.624 21.258 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.127 -14.664 19.708 1.00 0.00 H new ATOM 0 HG SER A 3 -6.071 -13.401 19.643 1.00 0.00 H new ATOM 30 N GLY A 4 -6.073 -17.298 18.120 1.00 0.00 N ATOM 31 CA GLY A 4 -6.016 -17.797 16.759 1.00 0.00 C ATOM 32 C GLY A 4 -6.227 -16.703 15.731 1.00 0.00 C ATOM 33 O GLY A 4 -6.003 -15.526 16.012 1.00 0.00 O ATOM 0 H GLY A 4 -7.014 -17.188 18.497 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.049 -18.270 16.589 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.775 -18.568 16.626 1.00 0.00 H new ATOM 37 N SER A 5 -6.659 -17.092 14.535 1.00 0.00 N ATOM 38 CA SER A 5 -6.895 -16.137 13.460 1.00 0.00 C ATOM 39 C SER A 5 -8.240 -16.397 12.787 1.00 0.00 C ATOM 40 O SER A 5 -8.733 -17.525 12.778 1.00 0.00 O ATOM 41 CB SER A 5 -5.771 -16.213 12.425 1.00 0.00 C ATOM 42 OG SER A 5 -6.104 -15.484 11.256 1.00 0.00 O ATOM 0 H SER A 5 -6.852 -18.062 14.287 1.00 0.00 H new ATOM 0 HA SER A 5 -6.913 -15.137 13.894 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.850 -15.818 12.854 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.581 -17.255 12.166 1.00 0.00 H new ATOM 0 HG SER A 5 -5.369 -15.547 10.611 1.00 0.00 H new ATOM 48 N SER A 6 -8.827 -15.345 12.225 1.00 0.00 N ATOM 49 CA SER A 6 -10.116 -15.458 11.553 1.00 0.00 C ATOM 50 C SER A 6 -10.080 -16.552 10.489 1.00 0.00 C ATOM 51 O SER A 6 -10.846 -17.513 10.546 1.00 0.00 O ATOM 52 CB SER A 6 -10.501 -14.122 10.915 1.00 0.00 C ATOM 53 OG SER A 6 -11.815 -14.169 10.388 1.00 0.00 O ATOM 0 H SER A 6 -8.430 -14.405 12.222 1.00 0.00 H new ATOM 0 HA SER A 6 -10.865 -15.725 12.299 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.432 -13.327 11.658 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.796 -13.878 10.121 1.00 0.00 H new ATOM 0 HG SER A 6 -12.097 -13.266 10.132 1.00 0.00 H new ATOM 59 N GLY A 7 -9.184 -16.396 9.519 1.00 0.00 N ATOM 60 CA GLY A 7 -9.065 -17.376 8.456 1.00 0.00 C ATOM 61 C GLY A 7 -8.652 -16.753 7.137 1.00 0.00 C ATOM 62 O GLY A 7 -8.507 -15.534 7.035 1.00 0.00 O ATOM 0 H GLY A 7 -8.539 -15.609 9.451 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.333 -18.131 8.743 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.019 -17.888 8.330 1.00 0.00 H new ATOM 66 N THR A 8 -8.460 -17.591 6.123 1.00 0.00 N ATOM 67 CA THR A 8 -8.059 -17.116 4.805 1.00 0.00 C ATOM 68 C THR A 8 -8.964 -15.986 4.328 1.00 0.00 C ATOM 69 O THR A 8 -10.024 -16.227 3.750 1.00 0.00 O ATOM 70 CB THR A 8 -8.086 -18.253 3.766 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.908 -17.718 2.449 1.00 0.00 O ATOM 72 CG2 THR A 8 -9.400 -19.017 3.834 1.00 0.00 C ATOM 0 H THR A 8 -8.576 -18.602 6.190 1.00 0.00 H new ATOM 0 HA THR A 8 -7.039 -16.745 4.900 1.00 0.00 H new ATOM 0 HB THR A 8 -7.271 -18.941 3.992 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.925 -18.447 1.795 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.396 -19.815 3.091 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.520 -19.447 4.828 1.00 0.00 H new ATOM 0 HG23 THR A 8 -10.227 -18.337 3.631 1.00 0.00 H new ATOM 80 N LYS A 9 -8.540 -14.751 4.574 1.00 0.00 N ATOM 81 CA LYS A 9 -9.311 -13.582 4.168 1.00 0.00 C ATOM 82 C LYS A 9 -8.404 -12.514 3.566 1.00 0.00 C ATOM 83 O LYS A 9 -7.384 -12.152 4.151 1.00 0.00 O ATOM 84 CB LYS A 9 -10.070 -13.005 5.366 1.00 0.00 C ATOM 85 CG LYS A 9 -11.389 -13.705 5.645 1.00 0.00 C ATOM 86 CD LYS A 9 -12.010 -13.225 6.946 1.00 0.00 C ATOM 87 CE LYS A 9 -13.510 -13.474 6.972 1.00 0.00 C ATOM 88 NZ LYS A 9 -14.158 -12.838 8.152 1.00 0.00 N ATOM 0 H LYS A 9 -7.666 -14.534 5.053 1.00 0.00 H new ATOM 0 HA LYS A 9 -10.027 -13.896 3.408 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.438 -13.072 6.252 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.260 -11.946 5.189 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.080 -13.523 4.822 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.228 -14.782 5.693 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.540 -13.738 7.786 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.814 -12.160 7.073 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -13.958 -13.085 6.058 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -13.700 -14.547 6.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -15.182 -13.017 8.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -13.760 -13.240 9.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -13.985 -11.813 8.133 1.00 0.00 H new ATOM 102 N GLU A 10 -8.784 -12.014 2.394 1.00 0.00 N ATOM 103 CA GLU A 10 -8.003 -10.987 1.714 1.00 0.00 C ATOM 104 C GLU A 10 -8.787 -9.681 1.620 1.00 0.00 C ATOM 105 O GLU A 10 -10.019 -9.681 1.631 1.00 0.00 O ATOM 106 CB GLU A 10 -7.609 -11.459 0.313 1.00 0.00 C ATOM 107 CG GLU A 10 -8.785 -11.590 -0.640 1.00 0.00 C ATOM 108 CD GLU A 10 -8.353 -11.714 -2.088 1.00 0.00 C ATOM 109 OE1 GLU A 10 -7.741 -12.744 -2.439 1.00 0.00 O ATOM 110 OE2 GLU A 10 -8.627 -10.779 -2.870 1.00 0.00 O ATOM 0 H GLU A 10 -9.626 -12.303 1.897 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.100 -10.808 2.297 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.888 -10.758 -0.108 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.107 -12.423 0.392 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.375 -12.464 -0.365 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.434 -10.721 -0.532 1.00 0.00 H new ATOM 117 N HIS A 11 -8.064 -8.569 1.528 1.00 0.00 N ATOM 118 CA HIS A 11 -8.691 -7.255 1.433 1.00 0.00 C ATOM 119 C HIS A 11 -8.416 -6.620 0.073 1.00 0.00 C ATOM 120 O HIS A 11 -7.346 -6.786 -0.512 1.00 0.00 O ATOM 121 CB HIS A 11 -8.182 -6.342 2.548 1.00 0.00 C ATOM 122 CG HIS A 11 -8.226 -6.973 3.906 1.00 0.00 C ATOM 123 ND1 HIS A 11 -7.623 -6.416 5.014 1.00 0.00 N ATOM 124 CD2 HIS A 11 -8.806 -8.119 4.331 1.00 0.00 C ATOM 125 CE1 HIS A 11 -7.830 -7.193 6.062 1.00 0.00 C ATOM 126 NE2 HIS A 11 -8.545 -8.234 5.674 1.00 0.00 N ATOM 0 H HIS A 11 -7.044 -8.552 1.517 1.00 0.00 H new ATOM 0 HA HIS A 11 -9.768 -7.384 1.543 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.156 -6.048 2.326 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -8.779 -5.430 2.561 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -9.370 -8.814 3.726 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -7.475 -7.009 7.065 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -8.853 -8.999 6.275 1.00 0.00 H new ATOM 134 N PRO A 12 -9.405 -5.875 -0.443 1.00 0.00 N ATOM 135 CA PRO A 12 -9.293 -5.200 -1.740 1.00 0.00 C ATOM 136 C PRO A 12 -8.304 -4.040 -1.706 1.00 0.00 C ATOM 137 O PRO A 12 -7.936 -3.494 -2.746 1.00 0.00 O ATOM 138 CB PRO A 12 -10.712 -4.685 -1.995 1.00 0.00 C ATOM 139 CG PRO A 12 -11.313 -4.542 -0.640 1.00 0.00 C ATOM 140 CD PRO A 12 -10.708 -5.633 0.199 1.00 0.00 C ATOM 0 HA PRO A 12 -8.921 -5.868 -2.517 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.698 -3.732 -2.524 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.282 -5.382 -2.609 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.096 -3.560 -0.219 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.398 -4.638 -0.682 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.593 -5.324 1.238 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.328 -6.530 0.200 1.00 0.00 H new ATOM 148 N PHE A 13 -7.875 -3.668 -0.504 1.00 0.00 N ATOM 149 CA PHE A 13 -6.929 -2.572 -0.335 1.00 0.00 C ATOM 150 C PHE A 13 -5.668 -3.048 0.381 1.00 0.00 C ATOM 151 O PHE A 13 -5.718 -3.471 1.536 1.00 0.00 O ATOM 152 CB PHE A 13 -7.574 -1.429 0.451 1.00 0.00 C ATOM 153 CG PHE A 13 -8.854 -0.931 -0.157 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.832 -0.063 -1.237 1.00 0.00 C ATOM 155 CD2 PHE A 13 -10.080 -1.331 0.351 1.00 0.00 C ATOM 156 CE1 PHE A 13 -10.008 0.397 -1.798 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.259 -0.875 -0.207 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.223 -0.011 -1.283 1.00 0.00 C ATOM 0 H PHE A 13 -8.168 -4.110 0.367 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.650 -2.211 -1.325 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.771 -1.765 1.469 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.868 -0.602 0.519 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.885 0.258 -1.645 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.114 -2.007 1.193 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.977 1.075 -2.638 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.208 -1.194 0.198 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.143 0.345 -1.721 1.00 0.00 H new ATOM 168 N LYS A 14 -4.538 -2.976 -0.313 1.00 0.00 N ATOM 169 CA LYS A 14 -3.262 -3.398 0.254 1.00 0.00 C ATOM 170 C LYS A 14 -2.194 -2.330 0.045 1.00 0.00 C ATOM 171 O LYS A 14 -1.905 -1.939 -1.086 1.00 0.00 O ATOM 172 CB LYS A 14 -2.811 -4.716 -0.378 1.00 0.00 C ATOM 173 CG LYS A 14 -1.381 -5.097 -0.036 1.00 0.00 C ATOM 174 CD LYS A 14 -0.397 -4.534 -1.048 1.00 0.00 C ATOM 175 CE LYS A 14 0.987 -5.141 -0.877 1.00 0.00 C ATOM 176 NZ LYS A 14 1.148 -6.389 -1.673 1.00 0.00 N ATOM 0 H LYS A 14 -4.479 -2.629 -1.270 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.399 -3.544 1.325 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.479 -5.513 -0.051 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.909 -4.642 -1.461 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.133 -4.727 0.959 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.290 -6.183 -0.004 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.759 -4.730 -2.057 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.337 -3.451 -0.935 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.742 -4.416 -1.182 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.161 -5.358 0.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.104 -6.772 -1.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.445 -7.090 -1.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.008 -6.178 -2.682 1.00 0.00 H new ATOM 190 N CYS A 15 -1.609 -1.862 1.143 1.00 0.00 N ATOM 191 CA CYS A 15 -0.571 -0.840 1.081 1.00 0.00 C ATOM 192 C CYS A 15 0.662 -1.360 0.348 1.00 0.00 C ATOM 193 O CYS A 15 1.092 -2.493 0.562 1.00 0.00 O ATOM 194 CB CYS A 15 -0.187 -0.387 2.490 1.00 0.00 C ATOM 195 SG CYS A 15 1.086 0.916 2.532 1.00 0.00 S ATOM 0 H CYS A 15 -1.837 -2.175 2.087 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.968 0.012 0.529 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.080 -0.024 2.999 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.172 -1.249 3.052 1.00 0.00 H new ATOM 200 N ASN A 16 1.226 -0.524 -0.518 1.00 0.00 N ATOM 201 CA ASN A 16 2.409 -0.899 -1.283 1.00 0.00 C ATOM 202 C ASN A 16 3.678 -0.381 -0.611 1.00 0.00 C ATOM 203 O ASN A 16 4.784 -0.811 -0.938 1.00 0.00 O ATOM 204 CB ASN A 16 2.315 -0.353 -2.709 1.00 0.00 C ATOM 205 CG ASN A 16 3.340 -0.976 -3.636 1.00 0.00 C ATOM 206 OD1 ASN A 16 4.235 -1.698 -3.195 1.00 0.00 O ATOM 207 ND2 ASN A 16 3.215 -0.700 -4.929 1.00 0.00 N ATOM 0 H ASN A 16 0.883 0.418 -0.707 1.00 0.00 H new ATOM 0 HA ASN A 16 2.456 -1.987 -1.320 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.315 -0.538 -3.101 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.455 0.728 -2.691 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.876 -1.091 -5.600 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.458 -0.097 -5.251 1.00 0.00 H new ATOM 214 N GLU A 17 3.508 0.543 0.329 1.00 0.00 N ATOM 215 CA GLU A 17 4.640 1.119 1.046 1.00 0.00 C ATOM 216 C GLU A 17 5.236 0.109 2.022 1.00 0.00 C ATOM 217 O GLU A 17 6.456 -0.030 2.122 1.00 0.00 O ATOM 218 CB GLU A 17 4.207 2.379 1.798 1.00 0.00 C ATOM 219 CG GLU A 17 3.568 3.431 0.908 1.00 0.00 C ATOM 220 CD GLU A 17 3.777 4.840 1.427 1.00 0.00 C ATOM 221 OE1 GLU A 17 4.934 5.311 1.415 1.00 0.00 O ATOM 222 OE2 GLU A 17 2.785 5.472 1.845 1.00 0.00 O ATOM 0 H GLU A 17 2.599 0.909 0.612 1.00 0.00 H new ATOM 0 HA GLU A 17 5.404 1.386 0.315 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.501 2.100 2.580 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.076 2.813 2.293 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.984 3.353 -0.097 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.499 3.233 0.827 1.00 0.00 H new ATOM 229 N CYS A 18 4.368 -0.593 2.741 1.00 0.00 N ATOM 230 CA CYS A 18 4.806 -1.590 3.711 1.00 0.00 C ATOM 231 C CYS A 18 4.293 -2.977 3.336 1.00 0.00 C ATOM 232 O CYS A 18 5.037 -3.956 3.370 1.00 0.00 O ATOM 233 CB CYS A 18 4.320 -1.216 5.113 1.00 0.00 C ATOM 234 SG CYS A 18 2.507 -1.151 5.279 1.00 0.00 S ATOM 0 H CYS A 18 3.356 -0.490 2.671 1.00 0.00 H new ATOM 0 HA CYS A 18 5.896 -1.612 3.705 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.714 -1.939 5.827 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.734 -0.244 5.382 1.00 0.00 H new ATOM 239 N GLY A 19 3.014 -3.052 2.977 1.00 0.00 N ATOM 240 CA GLY A 19 2.423 -4.322 2.601 1.00 0.00 C ATOM 241 C GLY A 19 1.231 -4.686 3.463 1.00 0.00 C ATOM 242 O GLY A 19 0.884 -5.860 3.594 1.00 0.00 O ATOM 0 H GLY A 19 2.378 -2.256 2.940 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.113 -4.280 1.557 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.176 -5.106 2.678 1.00 0.00 H new ATOM 246 N LYS A 20 0.602 -3.676 4.056 1.00 0.00 N ATOM 247 CA LYS A 20 -0.558 -3.894 4.912 1.00 0.00 C ATOM 248 C LYS A 20 -1.824 -4.069 4.079 1.00 0.00 C ATOM 249 O LYS A 20 -1.812 -3.872 2.863 1.00 0.00 O ATOM 250 CB LYS A 20 -0.730 -2.721 5.881 1.00 0.00 C ATOM 251 CG LYS A 20 0.016 -2.900 7.191 1.00 0.00 C ATOM 252 CD LYS A 20 -0.637 -2.114 8.316 1.00 0.00 C ATOM 253 CE LYS A 20 -0.219 -2.642 9.680 1.00 0.00 C ATOM 254 NZ LYS A 20 -0.937 -3.898 10.033 1.00 0.00 N ATOM 0 H LYS A 20 0.877 -2.698 3.959 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.391 -4.808 5.483 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.384 -1.807 5.397 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.791 -2.588 6.092 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.044 -3.958 7.453 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.049 -2.574 7.070 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.364 -1.062 8.233 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.721 -2.171 8.219 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.856 -2.824 9.685 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.417 -1.885 10.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.688 -4.179 11.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.963 -3.741 9.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.662 -4.653 9.372 1.00 0.00 H new ATOM 268 N THR A 21 -2.916 -4.438 4.741 1.00 0.00 N ATOM 269 CA THR A 21 -4.190 -4.639 4.061 1.00 0.00 C ATOM 270 C THR A 21 -5.349 -4.115 4.901 1.00 0.00 C ATOM 271 O THR A 21 -5.387 -4.311 6.116 1.00 0.00 O ATOM 272 CB THR A 21 -4.430 -6.127 3.747 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.407 -6.893 4.956 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.375 -6.654 2.786 1.00 0.00 C ATOM 0 H THR A 21 -2.944 -4.604 5.747 1.00 0.00 H new ATOM 0 HA THR A 21 -4.141 -4.082 3.126 1.00 0.00 H new ATOM 0 HB THR A 21 -5.408 -6.223 3.276 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.295 -6.877 5.370 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.565 -7.707 2.579 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.415 -6.088 1.855 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.387 -6.545 3.234 1.00 0.00 H new ATOM 282 N PHE A 22 -6.294 -3.448 4.246 1.00 0.00 N ATOM 283 CA PHE A 22 -7.456 -2.896 4.933 1.00 0.00 C ATOM 284 C PHE A 22 -8.736 -3.181 4.153 1.00 0.00 C ATOM 285 O PHE A 22 -8.759 -3.098 2.925 1.00 0.00 O ATOM 286 CB PHE A 22 -7.290 -1.387 5.128 1.00 0.00 C ATOM 287 CG PHE A 22 -5.930 -0.994 5.631 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.829 -1.032 4.791 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.754 -0.585 6.943 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.576 -0.671 5.252 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.504 -0.223 7.409 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.414 -0.265 6.562 1.00 0.00 C ATOM 0 H PHE A 22 -6.278 -3.277 3.241 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.532 -3.376 5.909 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.478 -0.883 4.180 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.045 -1.034 5.831 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.950 -1.347 3.765 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.603 -0.549 7.609 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.725 -0.707 4.588 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.380 0.092 8.434 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.437 0.019 6.923 1.00 0.00 H new ATOM 302 N SER A 23 -9.799 -3.519 4.876 1.00 0.00 N ATOM 303 CA SER A 23 -11.082 -3.821 4.252 1.00 0.00 C ATOM 304 C SER A 23 -11.598 -2.623 3.462 1.00 0.00 C ATOM 305 O SER A 23 -11.954 -2.745 2.289 1.00 0.00 O ATOM 306 CB SER A 23 -12.106 -4.225 5.314 1.00 0.00 C ATOM 307 OG SER A 23 -13.204 -4.906 4.731 1.00 0.00 O ATOM 0 H SER A 23 -9.797 -3.591 5.893 1.00 0.00 H new ATOM 0 HA SER A 23 -10.936 -4.652 3.562 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.630 -4.865 6.057 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.461 -3.337 5.838 1.00 0.00 H new ATOM 0 HG SER A 23 -13.843 -5.155 5.431 1.00 0.00 H new ATOM 313 N HIS A 24 -11.635 -1.464 4.113 1.00 0.00 N ATOM 314 CA HIS A 24 -12.107 -0.242 3.471 1.00 0.00 C ATOM 315 C HIS A 24 -10.934 0.619 3.014 1.00 0.00 C ATOM 316 O HIS A 24 -9.836 0.533 3.565 1.00 0.00 O ATOM 317 CB HIS A 24 -12.994 0.552 4.430 1.00 0.00 C ATOM 318 CG HIS A 24 -14.445 0.191 4.342 1.00 0.00 C ATOM 319 ND1 HIS A 24 -15.284 0.170 5.437 1.00 0.00 N ATOM 320 CD2 HIS A 24 -15.206 -0.164 3.280 1.00 0.00 C ATOM 321 CE1 HIS A 24 -16.497 -0.183 5.052 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.477 -0.391 3.748 1.00 0.00 N ATOM 0 H HIS A 24 -11.344 -1.346 5.083 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.692 -0.523 2.595 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.649 0.388 5.451 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.879 1.616 4.221 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -14.875 -0.252 2.256 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -17.359 -0.284 5.695 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.276 -0.674 3.181 1.00 0.00 H new ATOM 330 N SER A 25 -11.173 1.449 2.003 1.00 0.00 N ATOM 331 CA SER A 25 -10.135 2.322 1.469 1.00 0.00 C ATOM 332 C SER A 25 -9.747 3.391 2.486 1.00 0.00 C ATOM 333 O SER A 25 -8.565 3.639 2.722 1.00 0.00 O ATOM 334 CB SER A 25 -10.612 2.983 0.174 1.00 0.00 C ATOM 335 OG SER A 25 -11.789 3.741 0.392 1.00 0.00 O ATOM 0 H SER A 25 -12.077 1.535 1.538 1.00 0.00 H new ATOM 0 HA SER A 25 -9.257 1.713 1.256 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.827 3.629 -0.219 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.802 2.219 -0.579 1.00 0.00 H new ATOM 0 HG SER A 25 -12.072 4.155 -0.450 1.00 0.00 H new ATOM 341 N ALA A 26 -10.753 4.020 3.086 1.00 0.00 N ATOM 342 CA ALA A 26 -10.519 5.061 4.079 1.00 0.00 C ATOM 343 C ALA A 26 -9.412 4.657 5.047 1.00 0.00 C ATOM 344 O ALA A 26 -8.607 5.488 5.468 1.00 0.00 O ATOM 345 CB ALA A 26 -11.802 5.364 4.838 1.00 0.00 C ATOM 0 H ALA A 26 -11.737 3.827 2.901 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.198 5.962 3.556 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.613 6.143 5.576 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.566 5.704 4.139 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.148 4.462 5.343 1.00 0.00 H new ATOM 351 N HIS A 27 -9.378 3.375 5.398 1.00 0.00 N ATOM 352 CA HIS A 27 -8.369 2.860 6.318 1.00 0.00 C ATOM 353 C HIS A 27 -6.981 2.912 5.686 1.00 0.00 C ATOM 354 O HIS A 27 -6.007 3.297 6.333 1.00 0.00 O ATOM 355 CB HIS A 27 -8.705 1.425 6.724 1.00 0.00 C ATOM 356 CG HIS A 27 -9.997 1.301 7.471 1.00 0.00 C ATOM 357 ND1 HIS A 27 -11.007 0.443 7.090 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.440 1.930 8.584 1.00 0.00 C ATOM 359 CE1 HIS A 27 -12.016 0.551 7.935 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.698 1.447 8.852 1.00 0.00 N ATOM 0 H HIS A 27 -10.037 2.674 5.060 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.367 3.490 7.207 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.751 0.804 5.829 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.898 1.033 7.343 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.904 2.674 9.156 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.944 0.000 7.885 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.290 1.734 9.632 1.00 0.00 H new ATOM 368 N LEU A 28 -6.899 2.520 4.419 1.00 0.00 N ATOM 369 CA LEU A 28 -5.630 2.521 3.699 1.00 0.00 C ATOM 370 C LEU A 28 -5.102 3.942 3.528 1.00 0.00 C ATOM 371 O LEU A 28 -4.027 4.279 4.024 1.00 0.00 O ATOM 372 CB LEU A 28 -5.796 1.858 2.331 1.00 0.00 C ATOM 373 CG LEU A 28 -4.678 2.115 1.320 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.368 1.518 1.810 1.00 0.00 C ATOM 375 CD2 LEU A 28 -5.050 1.546 -0.042 1.00 0.00 C ATOM 0 H LEU A 28 -7.696 2.198 3.869 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.908 1.953 4.285 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.884 0.782 2.480 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.736 2.198 1.897 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.546 3.192 1.218 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.584 1.711 1.078 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.095 1.972 2.762 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.485 0.442 1.942 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.243 1.738 -0.749 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.209 0.471 0.044 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.964 2.021 -0.397 1.00 0.00 H new ATOM 387 N SER A 29 -5.866 4.771 2.824 1.00 0.00 N ATOM 388 CA SER A 29 -5.474 6.155 2.585 1.00 0.00 C ATOM 389 C SER A 29 -4.974 6.807 3.871 1.00 0.00 C ATOM 390 O SER A 29 -3.979 7.532 3.867 1.00 0.00 O ATOM 391 CB SER A 29 -6.653 6.951 2.022 1.00 0.00 C ATOM 392 OG SER A 29 -6.328 8.324 1.897 1.00 0.00 O ATOM 0 H SER A 29 -6.760 4.508 2.409 1.00 0.00 H new ATOM 0 HA SER A 29 -4.663 6.157 1.857 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.934 6.551 1.048 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.518 6.837 2.675 1.00 0.00 H new ATOM 0 HG SER A 29 -7.097 8.811 1.534 1.00 0.00 H new ATOM 398 N LYS A 30 -5.672 6.544 4.970 1.00 0.00 N ATOM 399 CA LYS A 30 -5.301 7.103 6.265 1.00 0.00 C ATOM 400 C LYS A 30 -3.981 6.514 6.753 1.00 0.00 C ATOM 401 O LYS A 30 -3.126 7.229 7.276 1.00 0.00 O ATOM 402 CB LYS A 30 -6.402 6.836 7.294 1.00 0.00 C ATOM 403 CG LYS A 30 -6.480 7.888 8.387 1.00 0.00 C ATOM 404 CD LYS A 30 -7.877 7.974 8.979 1.00 0.00 C ATOM 405 CE LYS A 30 -8.777 8.882 8.155 1.00 0.00 C ATOM 406 NZ LYS A 30 -10.217 8.556 8.345 1.00 0.00 N ATOM 0 H LYS A 30 -6.499 5.947 4.990 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.177 8.179 6.146 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.362 6.785 6.781 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.232 5.861 7.751 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.764 7.650 9.174 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.196 8.858 7.980 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.314 6.977 9.030 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.818 8.349 10.001 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.600 9.920 8.435 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.520 8.788 7.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.797 9.197 7.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.392 7.573 8.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.469 8.670 9.347 1.00 0.00 H new ATOM 420 N HIS A 31 -3.821 5.206 6.578 1.00 0.00 N ATOM 421 CA HIS A 31 -2.604 4.521 7.000 1.00 0.00 C ATOM 422 C HIS A 31 -1.424 4.919 6.118 1.00 0.00 C ATOM 423 O HIS A 31 -0.269 4.666 6.461 1.00 0.00 O ATOM 424 CB HIS A 31 -2.803 3.006 6.952 1.00 0.00 C ATOM 425 CG HIS A 31 -1.525 2.238 6.812 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.779 1.815 7.892 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.862 1.815 5.710 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.288 1.167 7.460 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.261 1.152 6.140 1.00 0.00 N ATOM 0 H HIS A 31 -4.519 4.599 6.147 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.386 4.819 8.026 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.312 2.686 7.861 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.458 2.760 6.116 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.014 1.977 8.871 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.161 1.970 4.684 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.053 0.725 8.081 1.00 0.00 H new ATOM 437 N GLN A 32 -1.723 5.542 4.983 1.00 0.00 N ATOM 438 CA GLN A 32 -0.686 5.973 4.053 1.00 0.00 C ATOM 439 C GLN A 32 -0.040 7.272 4.522 1.00 0.00 C ATOM 440 O GLN A 32 1.140 7.518 4.268 1.00 0.00 O ATOM 441 CB GLN A 32 -1.273 6.159 2.652 1.00 0.00 C ATOM 442 CG GLN A 32 -1.611 4.850 1.956 1.00 0.00 C ATOM 443 CD GLN A 32 -1.733 5.004 0.453 1.00 0.00 C ATOM 444 OE1 GLN A 32 -2.229 6.017 -0.041 1.00 0.00 O ATOM 445 NE2 GLN A 32 -1.280 3.996 -0.284 1.00 0.00 N ATOM 0 H GLN A 32 -2.674 5.760 4.685 1.00 0.00 H new ATOM 0 HA GLN A 32 0.080 5.199 4.019 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.175 6.767 2.723 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.562 6.714 2.040 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.840 4.113 2.181 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.548 4.462 2.355 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.876 3.175 0.167 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.336 4.043 -1.301 1.00 0.00 H new ATOM 454 N LEU A 33 -0.819 8.101 5.208 1.00 0.00 N ATOM 455 CA LEU A 33 -0.323 9.376 5.713 1.00 0.00 C ATOM 456 C LEU A 33 0.805 9.162 6.718 1.00 0.00 C ATOM 457 O LEU A 33 1.591 10.071 6.987 1.00 0.00 O ATOM 458 CB LEU A 33 -1.459 10.166 6.366 1.00 0.00 C ATOM 459 CG LEU A 33 -2.595 10.596 5.438 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.820 10.997 6.246 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.148 11.742 4.542 1.00 0.00 C ATOM 0 H LEU A 33 -1.797 7.913 5.427 1.00 0.00 H new ATOM 0 HA LEU A 33 0.069 9.945 4.870 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.881 9.561 7.169 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.036 11.058 6.828 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.862 9.749 4.805 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.619 11.300 5.569 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.154 10.150 6.845 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.566 11.829 6.903 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.970 12.035 3.888 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.854 12.592 5.158 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.300 11.421 3.937 1.00 0.00 H new ATOM 473 N ILE A 34 0.880 7.954 7.267 1.00 0.00 N ATOM 474 CA ILE A 34 1.914 7.620 8.238 1.00 0.00 C ATOM 475 C ILE A 34 3.269 7.445 7.561 1.00 0.00 C ATOM 476 O ILE A 34 4.314 7.654 8.177 1.00 0.00 O ATOM 477 CB ILE A 34 1.567 6.332 9.009 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.052 5.104 8.236 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.069 6.251 9.257 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.529 3.797 8.789 1.00 0.00 C ATOM 0 H ILE A 34 0.237 7.191 7.056 1.00 0.00 H new ATOM 0 HA ILE A 34 1.967 8.451 8.941 1.00 0.00 H new ATOM 0 HB ILE A 34 2.074 6.355 9.974 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.746 5.197 7.194 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.142 5.084 8.248 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.161 5.336 9.803 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.250 7.113 9.844 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.458 6.246 8.303 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.913 2.970 8.192 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.857 3.682 9.822 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.440 3.796 8.752 1.00 0.00 H new ATOM 492 N HIS A 35 3.243 7.061 6.289 1.00 0.00 N ATOM 493 CA HIS A 35 4.470 6.860 5.526 1.00 0.00 C ATOM 494 C HIS A 35 5.047 8.195 5.063 1.00 0.00 C ATOM 495 O HIS A 35 6.263 8.374 5.017 1.00 0.00 O ATOM 496 CB HIS A 35 4.204 5.960 4.319 1.00 0.00 C ATOM 497 CG HIS A 35 4.040 4.515 4.674 1.00 0.00 C ATOM 498 ND1 HIS A 35 5.062 3.746 5.190 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.964 3.698 4.588 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.623 2.519 5.403 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.352 2.463 5.046 1.00 0.00 N ATOM 0 H HIS A 35 2.386 6.883 5.765 1.00 0.00 H new ATOM 0 HA HIS A 35 5.198 6.376 6.177 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.304 6.305 3.810 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.028 6.061 3.612 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.009 4.074 5.378 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.983 3.968 4.226 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.204 1.700 5.801 1.00 0.00 H new ATOM 509 N ALA A 36 4.165 9.128 4.721 1.00 0.00 N ATOM 510 CA ALA A 36 4.586 10.446 4.263 1.00 0.00 C ATOM 511 C ALA A 36 5.049 11.311 5.430 1.00 0.00 C ATOM 512 O ALA A 36 6.154 11.851 5.415 1.00 0.00 O ATOM 513 CB ALA A 36 3.453 11.131 3.513 1.00 0.00 C ATOM 0 H ALA A 36 3.154 8.995 4.752 1.00 0.00 H new ATOM 0 HA ALA A 36 5.429 10.315 3.585 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.782 12.114 3.177 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.171 10.528 2.650 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.594 11.242 4.174 1.00 0.00 H new ATOM 519 N GLY A 37 4.196 11.438 6.442 1.00 0.00 N ATOM 520 CA GLY A 37 4.536 12.239 7.603 1.00 0.00 C ATOM 521 C GLY A 37 4.583 13.722 7.291 1.00 0.00 C ATOM 522 O GLY A 37 5.449 14.440 7.789 1.00 0.00 O ATOM 0 H GLY A 37 3.275 11.000 6.478 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.805 12.060 8.391 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.505 11.921 7.989 1.00 0.00 H new ATOM 526 N GLU A 38 3.650 14.180 6.463 1.00 0.00 N ATOM 527 CA GLU A 38 3.591 15.587 6.083 1.00 0.00 C ATOM 528 C GLU A 38 3.003 16.431 7.210 1.00 0.00 C ATOM 529 O GLU A 38 3.655 17.337 7.727 1.00 0.00 O ATOM 530 CB GLU A 38 2.756 15.761 4.812 1.00 0.00 C ATOM 531 CG GLU A 38 3.157 16.968 3.981 1.00 0.00 C ATOM 532 CD GLU A 38 4.562 16.851 3.422 1.00 0.00 C ATOM 533 OE1 GLU A 38 4.991 15.715 3.130 1.00 0.00 O ATOM 534 OE2 GLU A 38 5.233 17.894 3.278 1.00 0.00 O ATOM 0 H GLU A 38 2.925 13.598 6.043 1.00 0.00 H new ATOM 0 HA GLU A 38 4.608 15.927 5.890 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.848 14.863 4.201 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.705 15.853 5.087 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.452 17.089 3.159 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.088 17.866 4.595 1.00 0.00 H new ATOM 541 N ASN A 39 1.765 16.125 7.586 1.00 0.00 N ATOM 542 CA ASN A 39 1.087 16.855 8.652 1.00 0.00 C ATOM 543 C ASN A 39 0.983 16.004 9.913 1.00 0.00 C ATOM 544 O ASN A 39 -0.059 15.420 10.213 1.00 0.00 O ATOM 545 CB ASN A 39 -0.308 17.285 8.195 1.00 0.00 C ATOM 546 CG ASN A 39 -0.278 18.056 6.890 1.00 0.00 C ATOM 547 OD1 ASN A 39 0.790 18.397 6.382 1.00 0.00 O ATOM 548 ND2 ASN A 39 -1.454 18.334 6.339 1.00 0.00 N ATOM 0 H ASN A 39 1.211 15.377 7.169 1.00 0.00 H new ATOM 0 HA ASN A 39 1.676 17.743 8.883 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.937 16.402 8.078 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -0.766 17.902 8.968 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.496 18.850 5.460 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.315 18.032 6.795 1.00 0.00 H new ATOM 555 N PRO A 40 2.087 15.931 10.671 1.00 0.00 N ATOM 556 CA PRO A 40 2.144 15.155 11.914 1.00 0.00 C ATOM 557 C PRO A 40 1.304 15.775 13.024 1.00 0.00 C ATOM 558 O PRO A 40 1.812 16.533 13.851 1.00 0.00 O ATOM 559 CB PRO A 40 3.629 15.188 12.284 1.00 0.00 C ATOM 560 CG PRO A 40 4.152 16.427 11.644 1.00 0.00 C ATOM 561 CD PRO A 40 3.364 16.601 10.375 1.00 0.00 C ATOM 0 HA PRO A 40 1.745 14.149 11.785 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.767 15.212 13.365 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.148 14.303 11.916 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.029 17.288 12.301 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.218 16.337 11.433 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.219 17.654 10.134 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.869 16.145 9.523 1.00 0.00 H new ATOM 569 N SER A 41 0.015 15.449 13.038 1.00 0.00 N ATOM 570 CA SER A 41 -0.896 15.977 14.046 1.00 0.00 C ATOM 571 C SER A 41 -0.552 15.432 15.429 1.00 0.00 C ATOM 572 O SER A 41 -0.478 14.221 15.631 1.00 0.00 O ATOM 573 CB SER A 41 -2.342 15.624 13.692 1.00 0.00 C ATOM 574 OG SER A 41 -2.680 16.094 12.399 1.00 0.00 O ATOM 0 H SER A 41 -0.421 14.822 12.362 1.00 0.00 H new ATOM 0 HA SER A 41 -0.788 17.061 14.065 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.477 14.543 13.736 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.017 16.060 14.429 1.00 0.00 H new ATOM 0 HG SER A 41 -3.608 15.854 12.196 1.00 0.00 H new ATOM 580 N GLY A 42 -0.342 16.338 16.380 1.00 0.00 N ATOM 581 CA GLY A 42 -0.007 15.931 17.732 1.00 0.00 C ATOM 582 C GLY A 42 1.069 16.801 18.350 1.00 0.00 C ATOM 583 O GLY A 42 1.978 17.278 17.670 1.00 0.00 O ATOM 0 H GLY A 42 -0.398 17.346 16.238 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -0.902 15.970 18.352 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.329 14.894 17.723 1.00 0.00 H new ATOM 587 N PRO A 43 0.973 17.019 19.670 1.00 0.00 N ATOM 588 CA PRO A 43 1.938 17.840 20.409 1.00 0.00 C ATOM 589 C PRO A 43 3.303 17.171 20.519 1.00 0.00 C ATOM 590 O PRO A 43 4.255 17.761 21.031 1.00 0.00 O ATOM 591 CB PRO A 43 1.297 17.980 21.792 1.00 0.00 C ATOM 592 CG PRO A 43 0.421 16.783 21.927 1.00 0.00 C ATOM 593 CD PRO A 43 -0.084 16.481 20.543 1.00 0.00 C ATOM 0 HA PRO A 43 2.128 18.792 19.914 1.00 0.00 H new ATOM 0 HB2 PRO A 43 2.052 18.008 22.577 1.00 0.00 H new ATOM 0 HB3 PRO A 43 0.722 18.902 21.870 1.00 0.00 H new ATOM 0 HG2 PRO A 43 0.976 15.937 22.333 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -0.406 16.979 22.610 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -0.225 15.411 20.391 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.045 16.959 20.352 1.00 0.00 H new ATOM 601 N SER A 44 3.393 15.936 20.036 1.00 0.00 N ATOM 602 CA SER A 44 4.643 15.185 20.084 1.00 0.00 C ATOM 603 C SER A 44 5.819 16.062 19.667 1.00 0.00 C ATOM 604 O SER A 44 5.893 16.520 18.526 1.00 0.00 O ATOM 605 CB SER A 44 4.560 13.957 19.175 1.00 0.00 C ATOM 606 OG SER A 44 5.486 12.962 19.576 1.00 0.00 O ATOM 0 H SER A 44 2.616 15.434 19.607 1.00 0.00 H new ATOM 0 HA SER A 44 4.803 14.857 21.111 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.549 13.549 19.201 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.759 14.250 18.144 1.00 0.00 H new ATOM 0 HG SER A 44 5.412 12.187 18.981 1.00 0.00 H new ATOM 612 N SER A 45 6.738 16.291 20.599 1.00 0.00 N ATOM 613 CA SER A 45 7.911 17.116 20.331 1.00 0.00 C ATOM 614 C SER A 45 9.009 16.297 19.659 1.00 0.00 C ATOM 615 O SER A 45 10.177 16.374 20.038 1.00 0.00 O ATOM 616 CB SER A 45 8.438 17.728 21.630 1.00 0.00 C ATOM 617 OG SER A 45 8.679 16.727 22.604 1.00 0.00 O ATOM 0 H SER A 45 6.693 15.917 21.547 1.00 0.00 H new ATOM 0 HA SER A 45 7.614 17.918 19.655 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.359 18.275 21.430 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.717 18.449 22.015 1.00 0.00 H new ATOM 0 HG SER A 45 9.017 17.143 23.424 1.00 0.00 H new ATOM 623 N GLY A 46 8.624 15.512 18.657 1.00 0.00 N ATOM 624 CA GLY A 46 9.586 14.690 17.947 1.00 0.00 C ATOM 625 C GLY A 46 9.190 14.450 16.504 1.00 0.00 C ATOM 626 O GLY A 46 8.015 14.595 16.173 1.00 0.00 O ATOM 0 H GLY A 46 7.663 15.431 18.325 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.563 15.172 17.977 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.687 13.732 18.457 1.00 0.00 H new TER 630 GLY A 46 HETATM 631 ZN ZN A 201 1.822 1.059 4.746 1.00 0.00 ZN