USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 473 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 61:sc= 0.899 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 38:sc= 0.0471 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -164:sc= -0.143 (180deg=-0.56) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0.0251 USER MOD Single : A 32 HIS :FLIP no HE2:sc= -1.1 F(o=-2.6!,f=-1.1) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.26 USER MOD Single : A 55 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 58 ASN : amide:sc= -3.28 K(o=-3.3,f=-5.5!) USER MOD Single : A 59 GLN : amide:sc= -0.307 X(o=-0.31,f=-0.22) USER MOD Single : A 61 SER OG : rot -74:sc= 0.555 USER MOD Single : A 63 ASN : amide:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 180:sc=-0.00495 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.253 -26.504 2.648 1.00 0.00 N ATOM 2 CA GLY A 1 -13.648 -26.295 2.307 1.00 0.00 C ATOM 3 C GLY A 1 -14.109 -24.879 2.590 1.00 0.00 C ATOM 4 O GLY A 1 -15.155 -24.670 3.204 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.987 -27.487 2.436 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.659 -25.857 2.091 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.112 -26.318 3.661 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.798 -26.518 1.251 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.265 -26.994 2.871 1.00 0.00 H new ATOM 8 N SER A 2 -13.325 -23.903 2.144 1.00 0.00 N ATOM 9 CA SER A 2 -13.655 -22.499 2.358 1.00 0.00 C ATOM 10 C SER A 2 -14.339 -22.301 3.707 1.00 0.00 C ATOM 11 O SER A 2 -15.215 -21.448 3.852 1.00 0.00 O ATOM 12 CB SER A 2 -14.560 -21.989 1.234 1.00 0.00 C ATOM 13 OG SER A 2 -15.926 -22.209 1.541 1.00 0.00 O ATOM 0 H SER A 2 -12.457 -24.059 1.632 1.00 0.00 H new ATOM 0 HA SER A 2 -12.726 -21.928 2.354 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.386 -20.924 1.077 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.307 -22.494 0.302 1.00 0.00 H new ATOM 0 HG SER A 2 -16.158 -21.729 2.363 1.00 0.00 H new ATOM 19 N SER A 3 -13.932 -23.095 4.692 1.00 0.00 N ATOM 20 CA SER A 3 -14.508 -23.011 6.029 1.00 0.00 C ATOM 21 C SER A 3 -14.690 -21.557 6.451 1.00 0.00 C ATOM 22 O SER A 3 -15.643 -21.217 7.151 1.00 0.00 O ATOM 23 CB SER A 3 -13.616 -23.739 7.037 1.00 0.00 C ATOM 24 OG SER A 3 -14.019 -23.461 8.367 1.00 0.00 O ATOM 0 H SER A 3 -13.206 -23.804 4.589 1.00 0.00 H new ATOM 0 HA SER A 3 -15.487 -23.490 6.008 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.660 -24.813 6.857 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.579 -23.434 6.896 1.00 0.00 H new ATOM 0 HG SER A 3 -13.435 -23.939 8.992 1.00 0.00 H new ATOM 30 N GLY A 4 -13.768 -20.701 6.020 1.00 0.00 N ATOM 31 CA GLY A 4 -13.844 -19.293 6.363 1.00 0.00 C ATOM 32 C GLY A 4 -12.736 -18.480 5.723 1.00 0.00 C ATOM 33 O GLY A 4 -12.253 -18.819 4.642 1.00 0.00 O ATOM 0 H GLY A 4 -12.970 -20.958 5.439 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.809 -18.897 6.048 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.792 -19.183 7.446 1.00 0.00 H new ATOM 37 N SER A 5 -12.333 -17.404 6.391 1.00 0.00 N ATOM 38 CA SER A 5 -11.279 -16.537 5.878 1.00 0.00 C ATOM 39 C SER A 5 -11.448 -16.304 4.379 1.00 0.00 C ATOM 40 O SER A 5 -10.468 -16.205 3.641 1.00 0.00 O ATOM 41 CB SER A 5 -9.905 -17.148 6.159 1.00 0.00 C ATOM 42 OG SER A 5 -9.916 -18.548 5.942 1.00 0.00 O ATOM 0 H SER A 5 -12.720 -17.112 7.288 1.00 0.00 H new ATOM 0 HA SER A 5 -11.353 -15.576 6.388 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.158 -16.683 5.516 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.614 -16.939 7.188 1.00 0.00 H new ATOM 0 HG SER A 5 -10.475 -18.754 5.164 1.00 0.00 H new ATOM 48 N SER A 6 -12.698 -16.217 3.938 1.00 0.00 N ATOM 49 CA SER A 6 -12.997 -16.000 2.527 1.00 0.00 C ATOM 50 C SER A 6 -14.031 -14.891 2.356 1.00 0.00 C ATOM 51 O SER A 6 -15.026 -14.838 3.077 1.00 0.00 O ATOM 52 CB SER A 6 -13.508 -17.292 1.887 1.00 0.00 C ATOM 53 OG SER A 6 -12.433 -18.094 1.430 1.00 0.00 O ATOM 0 H SER A 6 -13.520 -16.293 4.537 1.00 0.00 H new ATOM 0 HA SER A 6 -12.077 -15.696 2.028 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.101 -17.851 2.611 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.167 -17.052 1.053 1.00 0.00 H new ATOM 0 HG SER A 6 -12.786 -18.915 1.027 1.00 0.00 H new ATOM 59 N GLY A 7 -13.787 -14.006 1.394 1.00 0.00 N ATOM 60 CA GLY A 7 -14.705 -12.910 1.144 1.00 0.00 C ATOM 61 C GLY A 7 -14.446 -12.229 -0.186 1.00 0.00 C ATOM 62 O GLY A 7 -13.451 -11.523 -0.345 1.00 0.00 O ATOM 0 H GLY A 7 -12.970 -14.029 0.784 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -15.728 -13.285 1.163 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.619 -12.178 1.947 1.00 0.00 H new ATOM 66 N GLU A 8 -15.344 -12.443 -1.143 1.00 0.00 N ATOM 67 CA GLU A 8 -15.205 -11.845 -2.466 1.00 0.00 C ATOM 68 C GLU A 8 -16.259 -10.764 -2.687 1.00 0.00 C ATOM 69 O GLU A 8 -16.734 -10.566 -3.806 1.00 0.00 O ATOM 70 CB GLU A 8 -15.325 -12.919 -3.549 1.00 0.00 C ATOM 71 CG GLU A 8 -14.070 -13.759 -3.715 1.00 0.00 C ATOM 72 CD GLU A 8 -14.056 -14.973 -2.806 1.00 0.00 C ATOM 73 OE1 GLU A 8 -14.347 -14.816 -1.602 1.00 0.00 O ATOM 74 OE2 GLU A 8 -13.753 -16.079 -3.300 1.00 0.00 O ATOM 0 H GLU A 8 -16.174 -13.025 -1.027 1.00 0.00 H new ATOM 0 HA GLU A 8 -14.219 -11.385 -2.528 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -16.162 -13.575 -3.307 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -15.560 -12.440 -4.500 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -13.990 -14.085 -4.752 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -13.195 -13.143 -3.506 1.00 0.00 H new ATOM 81 N ILE A 9 -16.618 -10.067 -1.614 1.00 0.00 N ATOM 82 CA ILE A 9 -17.614 -9.006 -1.691 1.00 0.00 C ATOM 83 C ILE A 9 -16.951 -7.640 -1.835 1.00 0.00 C ATOM 84 O ILE A 9 -15.999 -7.324 -1.123 1.00 0.00 O ATOM 85 CB ILE A 9 -18.522 -8.995 -0.448 1.00 0.00 C ATOM 86 CG1 ILE A 9 -18.797 -10.425 0.023 1.00 0.00 C ATOM 87 CG2 ILE A 9 -19.826 -8.272 -0.751 1.00 0.00 C ATOM 88 CD1 ILE A 9 -19.915 -10.524 1.036 1.00 0.00 C ATOM 0 H ILE A 9 -16.234 -10.218 -0.681 1.00 0.00 H new ATOM 0 HA ILE A 9 -18.222 -9.207 -2.573 1.00 0.00 H new ATOM 0 HB ILE A 9 -18.010 -8.461 0.353 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -19.045 -11.042 -0.841 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -17.886 -10.837 0.458 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -20.457 -8.273 0.138 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -19.613 -7.244 -1.044 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -20.344 -8.781 -1.564 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -20.054 -11.566 1.324 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -19.661 -9.935 1.917 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -20.838 -10.143 0.598 1.00 0.00 H new ATOM 100 N GLU A 10 -17.464 -6.834 -2.759 1.00 0.00 N ATOM 101 CA GLU A 10 -16.922 -5.501 -2.995 1.00 0.00 C ATOM 102 C GLU A 10 -18.044 -4.480 -3.163 1.00 0.00 C ATOM 103 O GLU A 10 -18.924 -4.640 -4.009 1.00 0.00 O ATOM 104 CB GLU A 10 -16.028 -5.502 -4.236 1.00 0.00 C ATOM 105 CG GLU A 10 -15.249 -6.792 -4.424 1.00 0.00 C ATOM 106 CD GLU A 10 -14.564 -6.869 -5.775 1.00 0.00 C ATOM 107 OE1 GLU A 10 -14.863 -6.019 -6.640 1.00 0.00 O ATOM 108 OE2 GLU A 10 -13.730 -7.779 -5.967 1.00 0.00 O ATOM 0 H GLU A 10 -18.254 -7.080 -3.356 1.00 0.00 H new ATOM 0 HA GLU A 10 -16.325 -5.220 -2.127 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -16.645 -5.328 -5.118 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -15.327 -4.670 -4.169 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -14.501 -6.878 -3.636 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -15.926 -7.640 -4.315 1.00 0.00 H new ATOM 115 N LYS A 11 -18.006 -3.428 -2.351 1.00 0.00 N ATOM 116 CA LYS A 11 -19.017 -2.379 -2.409 1.00 0.00 C ATOM 117 C LYS A 11 -18.411 -1.066 -2.893 1.00 0.00 C ATOM 118 O LYS A 11 -18.966 0.007 -2.662 1.00 0.00 O ATOM 119 CB LYS A 11 -19.655 -2.182 -1.032 1.00 0.00 C ATOM 120 CG LYS A 11 -18.652 -2.176 0.108 1.00 0.00 C ATOM 121 CD LYS A 11 -18.418 -3.576 0.651 1.00 0.00 C ATOM 122 CE LYS A 11 -19.396 -3.913 1.766 1.00 0.00 C ATOM 123 NZ LYS A 11 -19.205 -5.300 2.272 1.00 0.00 N ATOM 0 H LYS A 11 -17.285 -3.280 -1.645 1.00 0.00 H new ATOM 0 HA LYS A 11 -19.785 -2.687 -3.118 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -20.204 -1.240 -1.027 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -20.382 -2.976 -0.861 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -17.708 -1.757 -0.239 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -19.013 -1.530 0.908 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -18.520 -4.302 -0.156 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.397 -3.656 1.025 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -19.269 -3.207 2.586 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -20.417 -3.797 1.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -19.890 -5.490 3.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -19.351 -5.976 1.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -18.239 -5.404 2.644 1.00 0.00 H new ATOM 137 N GLY A 12 -17.268 -1.159 -3.567 1.00 0.00 N ATOM 138 CA GLY A 12 -16.607 0.029 -4.074 1.00 0.00 C ATOM 139 C GLY A 12 -15.159 0.119 -3.635 1.00 0.00 C ATOM 140 O GLY A 12 -14.764 -0.496 -2.646 1.00 0.00 O ATOM 0 H GLY A 12 -16.789 -2.036 -3.771 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -16.654 0.030 -5.163 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -17.143 0.914 -3.731 1.00 0.00 H new ATOM 144 N GLY A 13 -14.364 0.886 -4.376 1.00 0.00 N ATOM 145 CA GLY A 13 -12.960 1.038 -4.043 1.00 0.00 C ATOM 146 C GLY A 13 -12.104 1.330 -5.259 1.00 0.00 C ATOM 147 O GLY A 13 -12.611 1.764 -6.294 1.00 0.00 O ATOM 0 H GLY A 13 -14.668 1.404 -5.200 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -12.847 1.846 -3.320 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.603 0.127 -3.562 1.00 0.00 H new ATOM 151 N CYS A 14 -10.803 1.093 -5.136 1.00 0.00 N ATOM 152 CA CYS A 14 -9.873 1.336 -6.232 1.00 0.00 C ATOM 153 C CYS A 14 -9.379 0.020 -6.827 1.00 0.00 C ATOM 154 O CYS A 14 -8.562 0.010 -7.747 1.00 0.00 O ATOM 155 CB CYS A 14 -8.684 2.167 -5.747 1.00 0.00 C ATOM 156 SG CYS A 14 -8.237 1.879 -4.005 1.00 0.00 S ATOM 0 H CYS A 14 -10.368 0.732 -4.287 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.402 1.890 -7.007 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.820 1.946 -6.374 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.914 3.224 -5.882 1.00 0.00 H new ATOM 161 N GLY A 15 -9.882 -1.090 -6.295 1.00 0.00 N ATOM 162 CA GLY A 15 -9.481 -2.396 -6.785 1.00 0.00 C ATOM 163 C GLY A 15 -8.073 -2.766 -6.363 1.00 0.00 C ATOM 164 O GLY A 15 -7.882 -3.580 -5.459 1.00 0.00 O ATOM 0 H GLY A 15 -10.560 -1.108 -5.533 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -10.177 -3.149 -6.416 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.546 -2.408 -7.873 1.00 0.00 H new ATOM 168 N ASP A 16 -7.084 -2.169 -7.019 1.00 0.00 N ATOM 169 CA ASP A 16 -5.686 -2.440 -6.708 1.00 0.00 C ATOM 170 C ASP A 16 -4.772 -1.415 -7.372 1.00 0.00 C ATOM 171 O ASP A 16 -5.021 -0.955 -8.486 1.00 0.00 O ATOM 172 CB ASP A 16 -5.305 -3.851 -7.161 1.00 0.00 C ATOM 173 CG ASP A 16 -5.841 -4.180 -8.540 1.00 0.00 C ATOM 174 OD1 ASP A 16 -7.034 -4.536 -8.644 1.00 0.00 O ATOM 175 OD2 ASP A 16 -5.068 -4.082 -9.515 1.00 0.00 O ATOM 0 H ASP A 16 -7.225 -1.494 -7.770 1.00 0.00 H new ATOM 0 HA ASP A 16 -5.559 -2.367 -5.628 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.219 -3.948 -7.164 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.688 -4.576 -6.443 1.00 0.00 H new ATOM 180 N PRO A 17 -3.688 -1.047 -6.673 1.00 0.00 N ATOM 181 CA PRO A 17 -2.716 -0.072 -7.175 1.00 0.00 C ATOM 182 C PRO A 17 -1.898 -0.616 -8.342 1.00 0.00 C ATOM 183 O PRO A 17 -1.751 0.043 -9.370 1.00 0.00 O ATOM 184 CB PRO A 17 -1.814 0.185 -5.965 1.00 0.00 C ATOM 185 CG PRO A 17 -1.926 -1.050 -5.140 1.00 0.00 C ATOM 186 CD PRO A 17 -3.328 -1.555 -5.338 1.00 0.00 C ATOM 0 HA PRO A 17 -3.201 0.824 -7.561 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.783 0.365 -6.271 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.139 1.064 -5.408 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -1.195 -1.796 -5.453 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.733 -0.836 -4.089 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.373 -2.643 -5.297 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.003 -1.179 -4.569 1.00 0.00 H new ATOM 194 N GLY A 18 -1.369 -1.825 -8.175 1.00 0.00 N ATOM 195 CA GLY A 18 -0.574 -2.437 -9.223 1.00 0.00 C ATOM 196 C GLY A 18 0.498 -3.358 -8.674 1.00 0.00 C ATOM 197 O GLY A 18 1.141 -3.045 -7.672 1.00 0.00 O ATOM 0 H GLY A 18 -1.477 -2.391 -7.333 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.228 -3.001 -9.888 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.106 -1.656 -9.823 1.00 0.00 H new ATOM 201 N ILE A 19 0.690 -4.497 -9.331 1.00 0.00 N ATOM 202 CA ILE A 19 1.691 -5.466 -8.902 1.00 0.00 C ATOM 203 C ILE A 19 3.044 -5.180 -9.544 1.00 0.00 C ATOM 204 O ILE A 19 3.139 -4.834 -10.722 1.00 0.00 O ATOM 205 CB ILE A 19 1.265 -6.905 -9.247 1.00 0.00 C ATOM 206 CG1 ILE A 19 0.558 -7.552 -8.055 1.00 0.00 C ATOM 207 CG2 ILE A 19 2.474 -7.730 -9.663 1.00 0.00 C ATOM 208 CD1 ILE A 19 1.496 -7.940 -6.934 1.00 0.00 C ATOM 0 H ILE A 19 0.166 -4.771 -10.162 1.00 0.00 H new ATOM 0 HA ILE A 19 1.778 -5.371 -7.820 1.00 0.00 H new ATOM 0 HB ILE A 19 0.567 -6.870 -10.084 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.191 -6.861 -7.668 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.026 -8.440 -8.397 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.157 -8.745 -9.904 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.939 -7.278 -10.539 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.193 -7.759 -8.845 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.926 -8.393 -6.123 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.230 -8.655 -7.305 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.009 -7.052 -6.565 1.00 0.00 H new ATOM 220 N PRO A 20 4.117 -5.328 -8.753 1.00 0.00 N ATOM 221 CA PRO A 20 5.485 -5.092 -9.224 1.00 0.00 C ATOM 222 C PRO A 20 5.948 -6.154 -10.216 1.00 0.00 C ATOM 223 O PRO A 20 5.545 -7.314 -10.131 1.00 0.00 O ATOM 224 CB PRO A 20 6.318 -5.160 -7.941 1.00 0.00 C ATOM 225 CG PRO A 20 5.520 -6.013 -7.016 1.00 0.00 C ATOM 226 CD PRO A 20 4.078 -5.737 -7.339 1.00 0.00 C ATOM 0 HA PRO A 20 5.575 -4.146 -9.758 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.301 -5.592 -8.129 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.482 -4.167 -7.522 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.756 -7.068 -7.156 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.740 -5.773 -5.976 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.457 -6.621 -7.193 1.00 0.00 H new ATOM 0 HD3 PRO A 20 3.667 -4.951 -6.705 1.00 0.00 H new ATOM 234 N ALA A 21 6.797 -5.750 -11.155 1.00 0.00 N ATOM 235 CA ALA A 21 7.316 -6.667 -12.162 1.00 0.00 C ATOM 236 C ALA A 21 8.662 -7.244 -11.736 1.00 0.00 C ATOM 237 O ALA A 21 9.514 -7.541 -12.574 1.00 0.00 O ATOM 238 CB ALA A 21 7.442 -5.961 -13.504 1.00 0.00 C ATOM 0 H ALA A 21 7.140 -4.793 -11.239 1.00 0.00 H new ATOM 0 HA ALA A 21 6.612 -7.493 -12.264 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.831 -6.658 -14.247 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.462 -5.603 -13.820 1.00 0.00 H new ATOM 0 HB3 ALA A 21 8.123 -5.116 -13.408 1.00 0.00 H new ATOM 244 N TYR A 22 8.847 -7.400 -10.430 1.00 0.00 N ATOM 245 CA TYR A 22 10.091 -7.939 -9.894 1.00 0.00 C ATOM 246 C TYR A 22 9.813 -8.994 -8.828 1.00 0.00 C ATOM 247 O TYR A 22 10.255 -10.137 -8.938 1.00 0.00 O ATOM 248 CB TYR A 22 10.946 -6.816 -9.305 1.00 0.00 C ATOM 249 CG TYR A 22 11.450 -5.834 -10.338 1.00 0.00 C ATOM 250 CD1 TYR A 22 10.570 -5.011 -11.030 1.00 0.00 C ATOM 251 CD2 TYR A 22 12.806 -5.729 -10.623 1.00 0.00 C ATOM 252 CE1 TYR A 22 11.026 -4.112 -11.975 1.00 0.00 C ATOM 253 CE2 TYR A 22 13.271 -4.833 -11.565 1.00 0.00 C ATOM 254 CZ TYR A 22 12.377 -4.027 -12.239 1.00 0.00 C ATOM 255 OH TYR A 22 12.837 -3.133 -13.179 1.00 0.00 O ATOM 0 H TYR A 22 8.152 -7.161 -9.723 1.00 0.00 H new ATOM 0 HA TYR A 22 10.635 -8.410 -10.712 1.00 0.00 H new ATOM 0 HB2 TYR A 22 10.361 -6.278 -8.559 1.00 0.00 H new ATOM 0 HB3 TYR A 22 11.798 -7.254 -8.786 1.00 0.00 H new ATOM 0 HD1 TYR A 22 9.511 -5.075 -10.826 1.00 0.00 H new ATOM 0 HD2 TYR A 22 13.509 -6.359 -10.098 1.00 0.00 H new ATOM 0 HE1 TYR A 22 10.328 -3.479 -12.504 1.00 0.00 H new ATOM 0 HE2 TYR A 22 14.329 -4.764 -11.773 1.00 0.00 H new ATOM 0 HH TYR A 22 13.813 -3.199 -13.243 1.00 0.00 H new ATOM 265 N GLY A 23 9.074 -8.601 -7.794 1.00 0.00 N ATOM 266 CA GLY A 23 8.748 -9.524 -6.722 1.00 0.00 C ATOM 267 C GLY A 23 7.256 -9.765 -6.599 1.00 0.00 C ATOM 268 O GLY A 23 6.547 -9.842 -7.602 1.00 0.00 O ATOM 0 H GLY A 23 8.696 -7.661 -7.680 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.253 -10.474 -6.898 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.128 -9.130 -5.779 1.00 0.00 H new ATOM 272 N LYS A 24 6.778 -9.886 -5.365 1.00 0.00 N ATOM 273 CA LYS A 24 5.362 -10.121 -5.112 1.00 0.00 C ATOM 274 C LYS A 24 4.820 -9.129 -4.087 1.00 0.00 C ATOM 275 O LYS A 24 5.575 -8.573 -3.290 1.00 0.00 O ATOM 276 CB LYS A 24 5.141 -11.552 -4.619 1.00 0.00 C ATOM 277 CG LYS A 24 3.682 -11.975 -4.612 1.00 0.00 C ATOM 278 CD LYS A 24 3.539 -13.483 -4.496 1.00 0.00 C ATOM 279 CE LYS A 24 2.077 -13.905 -4.482 1.00 0.00 C ATOM 280 NZ LYS A 24 1.274 -13.089 -3.530 1.00 0.00 N ATOM 0 H LYS A 24 7.352 -9.825 -4.524 1.00 0.00 H new ATOM 0 HA LYS A 24 4.823 -9.979 -6.049 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.706 -12.237 -5.252 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.543 -11.646 -3.610 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.167 -11.495 -3.780 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.198 -11.632 -5.527 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.049 -13.963 -5.331 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.027 -13.827 -3.584 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.661 -13.807 -5.485 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.005 -14.958 -4.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.368 -13.565 -3.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.798 -12.980 -2.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.094 -12.151 -3.943 1.00 0.00 H new ATOM 294 N ARG A 25 3.509 -8.915 -4.113 1.00 0.00 N ATOM 295 CA ARG A 25 2.867 -7.991 -3.186 1.00 0.00 C ATOM 296 C ARG A 25 1.925 -8.734 -2.243 1.00 0.00 C ATOM 297 O ARG A 25 1.433 -9.816 -2.564 1.00 0.00 O ATOM 298 CB ARG A 25 2.095 -6.918 -3.955 1.00 0.00 C ATOM 299 CG ARG A 25 1.593 -5.782 -3.077 1.00 0.00 C ATOM 300 CD ARG A 25 0.545 -4.945 -3.794 1.00 0.00 C ATOM 301 NE ARG A 25 -0.686 -5.695 -4.031 1.00 0.00 N ATOM 302 CZ ARG A 25 -1.609 -5.331 -4.914 1.00 0.00 C ATOM 303 NH1 ARG A 25 -1.441 -4.235 -5.641 1.00 0.00 N ATOM 304 NH2 ARG A 25 -2.703 -6.065 -5.073 1.00 0.00 N ATOM 0 H ARG A 25 2.870 -9.369 -4.766 1.00 0.00 H new ATOM 0 HA ARG A 25 3.645 -7.513 -2.591 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.738 -6.507 -4.734 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.245 -7.382 -4.455 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.169 -6.190 -2.159 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.431 -5.148 -2.787 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.321 -4.059 -3.201 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.947 -4.598 -4.746 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.845 -6.544 -3.489 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.601 -3.669 -5.523 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.152 -3.958 -6.318 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.836 -6.910 -4.517 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.411 -5.785 -5.751 1.00 0.00 H new ATOM 318 N THR A 26 1.679 -8.146 -1.076 1.00 0.00 N ATOM 319 CA THR A 26 0.798 -8.752 -0.086 1.00 0.00 C ATOM 320 C THR A 26 -0.538 -8.021 -0.018 1.00 0.00 C ATOM 321 O THR A 26 -0.660 -6.887 -0.478 1.00 0.00 O ATOM 322 CB THR A 26 1.442 -8.752 1.313 1.00 0.00 C ATOM 323 OG1 THR A 26 0.949 -9.858 2.079 1.00 0.00 O ATOM 324 CG2 THR A 26 1.147 -7.451 2.045 1.00 0.00 C ATOM 0 H THR A 26 2.078 -7.251 -0.794 1.00 0.00 H new ATOM 0 HA THR A 26 0.630 -9.782 -0.401 1.00 0.00 H new ATOM 0 HB THR A 26 2.521 -8.846 1.192 1.00 0.00 H new ATOM 0 HG1 THR A 26 1.364 -9.852 2.967 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.612 -7.474 3.031 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.548 -6.613 1.474 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.069 -7.332 2.155 1.00 0.00 H new ATOM 332 N GLY A 27 -1.539 -8.679 0.560 1.00 0.00 N ATOM 333 CA GLY A 27 -2.853 -8.075 0.678 1.00 0.00 C ATOM 334 C GLY A 27 -3.798 -8.523 -0.419 1.00 0.00 C ATOM 335 O GLY A 27 -3.376 -8.764 -1.550 1.00 0.00 O ATOM 0 H GLY A 27 -1.463 -9.619 0.948 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.281 -8.329 1.648 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.755 -6.990 0.648 1.00 0.00 H new ATOM 339 N SER A 28 -5.079 -8.637 -0.085 1.00 0.00 N ATOM 340 CA SER A 28 -6.086 -9.065 -1.050 1.00 0.00 C ATOM 341 C SER A 28 -7.228 -8.057 -1.127 1.00 0.00 C ATOM 342 O SER A 28 -7.890 -7.930 -2.157 1.00 0.00 O ATOM 343 CB SER A 28 -6.632 -10.443 -0.671 1.00 0.00 C ATOM 344 OG SER A 28 -7.631 -10.339 0.328 1.00 0.00 O ATOM 0 H SER A 28 -5.445 -8.439 0.846 1.00 0.00 H new ATOM 0 HA SER A 28 -5.612 -9.126 -2.030 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.046 -10.929 -1.554 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.819 -11.074 -0.312 1.00 0.00 H new ATOM 0 HG SER A 28 -7.965 -11.233 0.551 1.00 0.00 H new ATOM 350 N SER A 29 -7.452 -7.341 -0.029 1.00 0.00 N ATOM 351 CA SER A 29 -8.517 -6.346 0.030 1.00 0.00 C ATOM 352 C SER A 29 -7.965 -4.945 -0.215 1.00 0.00 C ATOM 353 O SER A 29 -6.920 -4.575 0.320 1.00 0.00 O ATOM 354 CB SER A 29 -9.219 -6.399 1.388 1.00 0.00 C ATOM 355 OG SER A 29 -8.289 -6.628 2.434 1.00 0.00 O ATOM 0 H SER A 29 -6.911 -7.431 0.831 1.00 0.00 H new ATOM 0 HA SER A 29 -9.239 -6.576 -0.753 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.747 -5.462 1.565 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.968 -7.191 1.383 1.00 0.00 H new ATOM 0 HG SER A 29 -8.762 -6.656 3.292 1.00 0.00 H new ATOM 361 N PHE A 30 -8.674 -4.171 -1.029 1.00 0.00 N ATOM 362 CA PHE A 30 -8.256 -2.810 -1.347 1.00 0.00 C ATOM 363 C PHE A 30 -9.436 -1.846 -1.268 1.00 0.00 C ATOM 364 O PHE A 30 -10.311 -1.845 -2.135 1.00 0.00 O ATOM 365 CB PHE A 30 -7.634 -2.759 -2.744 1.00 0.00 C ATOM 366 CG PHE A 30 -6.790 -3.959 -3.069 1.00 0.00 C ATOM 367 CD1 PHE A 30 -7.379 -5.151 -3.460 1.00 0.00 C ATOM 368 CD2 PHE A 30 -5.409 -3.894 -2.985 1.00 0.00 C ATOM 369 CE1 PHE A 30 -6.605 -6.256 -3.758 1.00 0.00 C ATOM 370 CE2 PHE A 30 -4.630 -4.996 -3.282 1.00 0.00 C ATOM 371 CZ PHE A 30 -5.229 -6.178 -3.671 1.00 0.00 C ATOM 0 H PHE A 30 -9.541 -4.462 -1.481 1.00 0.00 H new ATOM 0 HA PHE A 30 -7.510 -2.504 -0.613 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -8.429 -2.673 -3.484 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -7.022 -1.861 -2.828 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.455 -5.217 -3.533 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -4.935 -2.971 -2.684 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.076 -7.180 -4.059 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -3.554 -4.933 -3.210 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.622 -7.040 -3.907 1.00 0.00 H new ATOM 381 N LEU A 31 -9.454 -1.027 -0.222 1.00 0.00 N ATOM 382 CA LEU A 31 -10.526 -0.057 -0.028 1.00 0.00 C ATOM 383 C LEU A 31 -9.992 1.369 -0.111 1.00 0.00 C ATOM 384 O LEU A 31 -8.781 1.588 -0.149 1.00 0.00 O ATOM 385 CB LEU A 31 -11.205 -0.282 1.324 1.00 0.00 C ATOM 386 CG LEU A 31 -12.201 -1.441 1.391 1.00 0.00 C ATOM 387 CD1 LEU A 31 -12.338 -1.945 2.819 1.00 0.00 C ATOM 388 CD2 LEU A 31 -13.554 -1.015 0.841 1.00 0.00 C ATOM 0 H LEU A 31 -8.738 -1.015 0.505 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.258 -0.197 -0.823 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.431 -0.451 2.073 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.725 0.634 1.604 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.822 -2.256 0.775 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.051 -2.769 2.847 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.368 -2.291 3.177 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.693 -1.136 3.458 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -14.249 -1.852 0.897 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -13.940 -0.183 1.429 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -13.443 -0.704 -0.198 1.00 0.00 H new ATOM 400 N HIS A 32 -10.903 2.336 -0.135 1.00 0.00 N ATOM 401 CA HIS A 32 -10.524 3.743 -0.210 1.00 0.00 C ATOM 402 C HIS A 32 -9.914 4.211 1.108 1.00 0.00 C ATOM 403 O HIS A 32 -10.500 5.024 1.820 1.00 0.00 O ATOM 404 CB HIS A 32 -11.739 4.603 -0.557 1.00 0.00 C ATOM 405 CG HIS A 32 -12.091 4.582 -2.013 1.00 0.00 C ATOM 406 ND1 HIS A 32 -11.310 4.455 -3.111 1.00 0.00 N flip ATOM 407 CD2 HIS A 32 -13.385 4.703 -2.476 1.00 0.00 C flip ATOM 408 CE1 HIS A 32 -12.138 4.499 -4.206 1.00 0.00 C flip ATOM 409 NE2 HIS A 32 -13.384 4.649 -3.796 1.00 0.00 N flip ATOM 0 H HIS A 32 -11.909 2.172 -0.104 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.776 3.851 -0.996 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -12.596 4.257 0.021 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -11.545 5.632 -0.253 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.296 4.347 -3.123 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -14.261 4.823 -1.856 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.821 4.423 -5.236 1.00 0.00 H new ATOM 417 N GLY A 33 -8.732 3.692 1.425 1.00 0.00 N ATOM 418 CA GLY A 33 -8.062 4.068 2.657 1.00 0.00 C ATOM 419 C GLY A 33 -7.180 2.961 3.199 1.00 0.00 C ATOM 420 O GLY A 33 -6.385 3.183 4.112 1.00 0.00 O ATOM 0 H GLY A 33 -8.226 3.018 0.851 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.457 4.957 2.481 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.808 4.334 3.406 1.00 0.00 H new ATOM 424 N ASP A 34 -7.322 1.766 2.637 1.00 0.00 N ATOM 425 CA ASP A 34 -6.531 0.619 3.071 1.00 0.00 C ATOM 426 C ASP A 34 -5.061 0.805 2.708 1.00 0.00 C ATOM 427 O ASP A 34 -4.692 1.770 2.039 1.00 0.00 O ATOM 428 CB ASP A 34 -7.068 -0.665 2.437 1.00 0.00 C ATOM 429 CG ASP A 34 -6.581 -1.911 3.152 1.00 0.00 C ATOM 430 OD1 ASP A 34 -7.212 -2.304 4.155 1.00 0.00 O ATOM 431 OD2 ASP A 34 -5.567 -2.491 2.709 1.00 0.00 O ATOM 0 H ASP A 34 -7.976 1.566 1.881 1.00 0.00 H new ATOM 0 HA ASP A 34 -6.611 0.541 4.155 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.158 -0.645 2.450 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -6.762 -0.706 1.392 1.00 0.00 H new ATOM 436 N THR A 35 -4.224 -0.127 3.156 1.00 0.00 N ATOM 437 CA THR A 35 -2.795 -0.065 2.881 1.00 0.00 C ATOM 438 C THR A 35 -2.248 -1.437 2.502 1.00 0.00 C ATOM 439 O THR A 35 -2.890 -2.460 2.742 1.00 0.00 O ATOM 440 CB THR A 35 -2.012 0.469 4.096 1.00 0.00 C ATOM 441 OG1 THR A 35 -2.642 0.045 5.310 1.00 0.00 O ATOM 442 CG2 THR A 35 -1.932 1.988 4.063 1.00 0.00 C ATOM 0 H THR A 35 -4.512 -0.933 3.711 1.00 0.00 H new ATOM 0 HA THR A 35 -2.664 0.620 2.043 1.00 0.00 H new ATOM 0 HB THR A 35 -1.000 0.067 4.053 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.137 0.387 6.077 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.375 2.342 4.930 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.425 2.306 3.152 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.939 2.406 4.083 1.00 0.00 H new ATOM 450 N LEU A 36 -1.059 -1.452 1.909 1.00 0.00 N ATOM 451 CA LEU A 36 -0.425 -2.699 1.497 1.00 0.00 C ATOM 452 C LEU A 36 1.085 -2.636 1.703 1.00 0.00 C ATOM 453 O LEU A 36 1.637 -1.580 2.012 1.00 0.00 O ATOM 454 CB LEU A 36 -0.740 -2.993 0.029 1.00 0.00 C ATOM 455 CG LEU A 36 -2.195 -2.800 -0.397 1.00 0.00 C ATOM 456 CD1 LEU A 36 -2.274 -2.399 -1.862 1.00 0.00 C ATOM 457 CD2 LEU A 36 -2.998 -4.068 -0.146 1.00 0.00 C ATOM 0 H LEU A 36 -0.515 -0.614 1.703 1.00 0.00 H new ATOM 0 HA LEU A 36 -0.824 -3.503 2.116 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.113 -2.353 -0.592 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.454 -4.023 -0.184 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.625 -1.997 0.202 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.318 -2.266 -2.147 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.735 -1.464 -2.013 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.826 -3.179 -2.477 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.031 -3.911 -0.455 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.568 -4.890 -0.718 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.970 -4.312 0.916 1.00 0.00 H new ATOM 469 N THR A 37 1.749 -3.775 1.527 1.00 0.00 N ATOM 470 CA THR A 37 3.195 -3.849 1.692 1.00 0.00 C ATOM 471 C THR A 37 3.827 -4.724 0.615 1.00 0.00 C ATOM 472 O THR A 37 3.383 -5.846 0.373 1.00 0.00 O ATOM 473 CB THR A 37 3.574 -4.406 3.077 1.00 0.00 C ATOM 474 OG1 THR A 37 2.785 -3.775 4.092 1.00 0.00 O ATOM 475 CG2 THR A 37 5.051 -4.183 3.364 1.00 0.00 C ATOM 0 H THR A 37 1.308 -4.658 1.270 1.00 0.00 H new ATOM 0 HA THR A 37 3.576 -2.832 1.600 1.00 0.00 H new ATOM 0 HB THR A 37 3.377 -5.478 3.079 1.00 0.00 H new ATOM 0 HG1 THR A 37 3.031 -4.136 4.969 1.00 0.00 H new ATOM 0 HG21 THR A 37 5.295 -4.585 4.347 1.00 0.00 H new ATOM 0 HG22 THR A 37 5.649 -4.689 2.607 1.00 0.00 H new ATOM 0 HG23 THR A 37 5.268 -3.115 3.344 1.00 0.00 H new ATOM 483 N PHE A 38 4.866 -4.203 -0.029 1.00 0.00 N ATOM 484 CA PHE A 38 5.560 -4.937 -1.081 1.00 0.00 C ATOM 485 C PHE A 38 6.875 -5.514 -0.566 1.00 0.00 C ATOM 486 O PHE A 38 7.441 -5.020 0.409 1.00 0.00 O ATOM 487 CB PHE A 38 5.825 -4.023 -2.279 1.00 0.00 C ATOM 488 CG PHE A 38 4.589 -3.358 -2.812 1.00 0.00 C ATOM 489 CD1 PHE A 38 3.921 -2.404 -2.061 1.00 0.00 C ATOM 490 CD2 PHE A 38 4.094 -3.685 -4.064 1.00 0.00 C ATOM 491 CE1 PHE A 38 2.782 -1.791 -2.548 1.00 0.00 C ATOM 492 CE2 PHE A 38 2.956 -3.075 -4.557 1.00 0.00 C ATOM 493 CZ PHE A 38 2.300 -2.126 -3.798 1.00 0.00 C ATOM 0 H PHE A 38 5.246 -3.275 0.159 1.00 0.00 H new ATOM 0 HA PHE A 38 4.921 -5.762 -1.396 1.00 0.00 H new ATOM 0 HB2 PHE A 38 6.544 -3.256 -1.989 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.286 -4.607 -3.076 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.295 -2.136 -1.084 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.604 -4.426 -4.662 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.269 -1.051 -1.952 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.580 -3.340 -5.534 1.00 0.00 H new ATOM 0 HZ PHE A 38 1.411 -1.647 -4.181 1.00 0.00 H new ATOM 503 N GLU A 39 7.353 -6.563 -1.228 1.00 0.00 N ATOM 504 CA GLU A 39 8.601 -7.208 -0.836 1.00 0.00 C ATOM 505 C GLU A 39 9.392 -7.653 -2.062 1.00 0.00 C ATOM 506 O GLU A 39 8.830 -7.853 -3.139 1.00 0.00 O ATOM 507 CB GLU A 39 8.317 -8.412 0.066 1.00 0.00 C ATOM 508 CG GLU A 39 7.796 -8.032 1.442 1.00 0.00 C ATOM 509 CD GLU A 39 7.801 -9.199 2.410 1.00 0.00 C ATOM 510 OE1 GLU A 39 7.346 -10.295 2.019 1.00 0.00 O ATOM 511 OE2 GLU A 39 8.259 -9.017 3.557 1.00 0.00 O ATOM 0 H GLU A 39 6.896 -6.984 -2.037 1.00 0.00 H new ATOM 0 HA GLU A 39 9.198 -6.482 -0.284 1.00 0.00 H new ATOM 0 HB2 GLU A 39 7.588 -9.058 -0.423 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.232 -8.993 0.181 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.407 -7.226 1.848 1.00 0.00 H new ATOM 0 HG3 GLU A 39 6.781 -7.647 1.348 1.00 0.00 H new ATOM 518 N CYS A 40 10.701 -7.806 -1.891 1.00 0.00 N ATOM 519 CA CYS A 40 11.572 -8.226 -2.982 1.00 0.00 C ATOM 520 C CYS A 40 12.589 -9.256 -2.501 1.00 0.00 C ATOM 521 O CYS A 40 12.975 -9.285 -1.333 1.00 0.00 O ATOM 522 CB CYS A 40 12.296 -7.017 -3.578 1.00 0.00 C ATOM 523 SG CYS A 40 11.204 -5.613 -3.968 1.00 0.00 S ATOM 0 H CYS A 40 11.182 -7.645 -1.006 1.00 0.00 H new ATOM 0 HA CYS A 40 10.953 -8.686 -3.752 1.00 0.00 H new ATOM 0 HB2 CYS A 40 13.062 -6.684 -2.877 1.00 0.00 H new ATOM 0 HB3 CYS A 40 12.810 -7.327 -4.488 1.00 0.00 H new ATOM 528 N PRO A 41 13.033 -10.124 -3.423 1.00 0.00 N ATOM 529 CA PRO A 41 14.012 -11.172 -3.116 1.00 0.00 C ATOM 530 C PRO A 41 15.400 -10.605 -2.837 1.00 0.00 C ATOM 531 O PRO A 41 15.713 -9.482 -3.232 1.00 0.00 O ATOM 532 CB PRO A 41 14.028 -12.024 -4.387 1.00 0.00 C ATOM 533 CG PRO A 41 13.592 -11.098 -5.470 1.00 0.00 C ATOM 534 CD PRO A 41 12.616 -10.148 -4.835 1.00 0.00 C ATOM 0 HA PRO A 41 13.746 -11.728 -2.217 1.00 0.00 H new ATOM 0 HB2 PRO A 41 15.023 -12.422 -4.584 1.00 0.00 H new ATOM 0 HB3 PRO A 41 13.355 -12.877 -4.300 1.00 0.00 H new ATOM 0 HG2 PRO A 41 14.442 -10.561 -5.890 1.00 0.00 H new ATOM 0 HG3 PRO A 41 13.126 -11.647 -6.288 1.00 0.00 H new ATOM 0 HD2 PRO A 41 12.668 -9.157 -5.286 1.00 0.00 H new ATOM 0 HD3 PRO A 41 11.588 -10.495 -4.945 1.00 0.00 H new ATOM 542 N ALA A 42 16.228 -11.389 -2.155 1.00 0.00 N ATOM 543 CA ALA A 42 17.583 -10.966 -1.826 1.00 0.00 C ATOM 544 C ALA A 42 18.279 -10.360 -3.040 1.00 0.00 C ATOM 545 O ALA A 42 17.752 -10.394 -4.151 1.00 0.00 O ATOM 546 CB ALA A 42 18.386 -12.140 -1.286 1.00 0.00 C ATOM 0 H ALA A 42 15.984 -12.321 -1.820 1.00 0.00 H new ATOM 0 HA ALA A 42 17.520 -10.198 -1.055 1.00 0.00 H new ATOM 0 HB1 ALA A 42 19.396 -11.809 -1.044 1.00 0.00 H new ATOM 0 HB2 ALA A 42 17.906 -12.526 -0.387 1.00 0.00 H new ATOM 0 HB3 ALA A 42 18.432 -12.927 -2.039 1.00 0.00 H new ATOM 552 N ALA A 43 19.467 -9.806 -2.820 1.00 0.00 N ATOM 553 CA ALA A 43 20.236 -9.194 -3.896 1.00 0.00 C ATOM 554 C ALA A 43 19.484 -8.017 -4.508 1.00 0.00 C ATOM 555 O ALA A 43 19.567 -7.772 -5.711 1.00 0.00 O ATOM 556 CB ALA A 43 20.562 -10.227 -4.965 1.00 0.00 C ATOM 0 H ALA A 43 19.918 -9.769 -1.906 1.00 0.00 H new ATOM 0 HA ALA A 43 21.167 -8.817 -3.474 1.00 0.00 H new ATOM 0 HB1 ALA A 43 21.137 -9.756 -5.763 1.00 0.00 H new ATOM 0 HB2 ALA A 43 21.147 -11.034 -4.524 1.00 0.00 H new ATOM 0 HB3 ALA A 43 19.636 -10.631 -5.375 1.00 0.00 H new ATOM 562 N PHE A 44 18.748 -7.292 -3.671 1.00 0.00 N ATOM 563 CA PHE A 44 17.979 -6.141 -4.130 1.00 0.00 C ATOM 564 C PHE A 44 17.589 -5.246 -2.958 1.00 0.00 C ATOM 565 O PHE A 44 17.361 -5.724 -1.847 1.00 0.00 O ATOM 566 CB PHE A 44 16.725 -6.603 -4.874 1.00 0.00 C ATOM 567 CG PHE A 44 17.020 -7.312 -6.165 1.00 0.00 C ATOM 568 CD1 PHE A 44 17.645 -6.647 -7.208 1.00 0.00 C ATOM 569 CD2 PHE A 44 16.672 -8.642 -6.336 1.00 0.00 C ATOM 570 CE1 PHE A 44 17.917 -7.297 -8.397 1.00 0.00 C ATOM 571 CE2 PHE A 44 16.942 -9.297 -7.523 1.00 0.00 C ATOM 572 CZ PHE A 44 17.566 -8.623 -8.554 1.00 0.00 C ATOM 0 H PHE A 44 18.668 -7.481 -2.672 1.00 0.00 H new ATOM 0 HA PHE A 44 18.605 -5.565 -4.811 1.00 0.00 H new ATOM 0 HB2 PHE A 44 16.152 -7.267 -4.227 1.00 0.00 H new ATOM 0 HB3 PHE A 44 16.095 -5.738 -5.080 1.00 0.00 H new ATOM 0 HD1 PHE A 44 17.922 -5.610 -7.090 1.00 0.00 H new ATOM 0 HD2 PHE A 44 16.184 -9.173 -5.532 1.00 0.00 H new ATOM 0 HE1 PHE A 44 18.404 -6.768 -9.203 1.00 0.00 H new ATOM 0 HE2 PHE A 44 16.665 -10.334 -7.644 1.00 0.00 H new ATOM 0 HZ PHE A 44 17.779 -9.132 -9.482 1.00 0.00 H new ATOM 582 N GLU A 45 17.514 -3.944 -3.215 1.00 0.00 N ATOM 583 CA GLU A 45 17.153 -2.981 -2.181 1.00 0.00 C ATOM 584 C GLU A 45 15.781 -2.374 -2.459 1.00 0.00 C ATOM 585 O GLU A 45 15.401 -2.171 -3.613 1.00 0.00 O ATOM 586 CB GLU A 45 18.205 -1.873 -2.094 1.00 0.00 C ATOM 587 CG GLU A 45 17.891 -0.816 -1.049 1.00 0.00 C ATOM 588 CD GLU A 45 18.637 0.482 -1.289 1.00 0.00 C ATOM 589 OE1 GLU A 45 18.229 1.243 -2.190 1.00 0.00 O ATOM 590 OE2 GLU A 45 19.630 0.735 -0.574 1.00 0.00 O ATOM 0 H GLU A 45 17.698 -3.532 -4.130 1.00 0.00 H new ATOM 0 HA GLU A 45 17.112 -3.508 -1.228 1.00 0.00 H new ATOM 0 HB2 GLU A 45 19.173 -2.320 -1.867 1.00 0.00 H new ATOM 0 HB3 GLU A 45 18.296 -1.393 -3.068 1.00 0.00 H new ATOM 0 HG2 GLU A 45 16.819 -0.619 -1.047 1.00 0.00 H new ATOM 0 HG3 GLU A 45 18.146 -1.200 -0.061 1.00 0.00 H new ATOM 597 N LEU A 46 15.041 -2.086 -1.393 1.00 0.00 N ATOM 598 CA LEU A 46 13.710 -1.503 -1.520 1.00 0.00 C ATOM 599 C LEU A 46 13.789 -0.080 -2.064 1.00 0.00 C ATOM 600 O LEU A 46 14.564 0.742 -1.572 1.00 0.00 O ATOM 601 CB LEU A 46 12.999 -1.505 -0.166 1.00 0.00 C ATOM 602 CG LEU A 46 11.471 -1.496 -0.210 1.00 0.00 C ATOM 603 CD1 LEU A 46 10.939 -2.883 -0.536 1.00 0.00 C ATOM 604 CD2 LEU A 46 10.902 -1.001 1.111 1.00 0.00 C ATOM 0 H LEU A 46 15.341 -2.247 -0.431 1.00 0.00 H new ATOM 0 HA LEU A 46 13.140 -2.110 -2.223 1.00 0.00 H new ATOM 0 HB2 LEU A 46 13.321 -2.386 0.390 1.00 0.00 H new ATOM 0 HB3 LEU A 46 13.331 -0.633 0.398 1.00 0.00 H new ATOM 0 HG LEU A 46 11.153 -0.813 -0.998 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.850 -2.858 -0.563 1.00 0.00 H new ATOM 0 HD12 LEU A 46 11.319 -3.199 -1.507 1.00 0.00 H new ATOM 0 HD13 LEU A 46 11.267 -3.587 0.229 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.813 -1.001 1.061 1.00 0.00 H new ATOM 0 HD22 LEU A 46 11.229 -1.658 1.917 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.256 0.012 1.303 1.00 0.00 H new ATOM 616 N VAL A 47 12.982 0.206 -3.080 1.00 0.00 N ATOM 617 CA VAL A 47 12.958 1.531 -3.688 1.00 0.00 C ATOM 618 C VAL A 47 11.528 1.989 -3.951 1.00 0.00 C ATOM 619 O VAL A 47 10.822 1.414 -4.778 1.00 0.00 O ATOM 620 CB VAL A 47 13.744 1.555 -5.013 1.00 0.00 C ATOM 621 CG1 VAL A 47 13.977 2.987 -5.470 1.00 0.00 C ATOM 622 CG2 VAL A 47 15.064 0.814 -4.862 1.00 0.00 C ATOM 0 H VAL A 47 12.336 -0.462 -3.500 1.00 0.00 H new ATOM 0 HA VAL A 47 13.431 2.212 -2.981 1.00 0.00 H new ATOM 0 HB VAL A 47 13.153 1.047 -5.775 1.00 0.00 H new ATOM 0 HG11 VAL A 47 14.534 2.984 -6.407 1.00 0.00 H new ATOM 0 HG12 VAL A 47 13.017 3.482 -5.619 1.00 0.00 H new ATOM 0 HG13 VAL A 47 14.547 3.523 -4.711 1.00 0.00 H new ATOM 0 HG21 VAL A 47 15.606 0.841 -5.807 1.00 0.00 H new ATOM 0 HG22 VAL A 47 15.663 1.292 -4.086 1.00 0.00 H new ATOM 0 HG23 VAL A 47 14.870 -0.222 -4.584 1.00 0.00 H new ATOM 632 N GLY A 48 11.106 3.031 -3.240 1.00 0.00 N ATOM 633 CA GLY A 48 9.761 3.550 -3.411 1.00 0.00 C ATOM 634 C GLY A 48 9.011 3.658 -2.099 1.00 0.00 C ATOM 635 O GLY A 48 9.578 4.062 -1.084 1.00 0.00 O ATOM 0 H GLY A 48 11.671 3.525 -2.549 1.00 0.00 H new ATOM 0 HA2 GLY A 48 9.811 4.533 -3.880 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.208 2.901 -4.090 1.00 0.00 H new ATOM 639 N GLU A 49 7.731 3.299 -2.119 1.00 0.00 N ATOM 640 CA GLU A 49 6.901 3.361 -0.921 1.00 0.00 C ATOM 641 C GLU A 49 6.551 1.960 -0.429 1.00 0.00 C ATOM 642 O GLU A 49 5.624 1.327 -0.933 1.00 0.00 O ATOM 643 CB GLU A 49 5.621 4.150 -1.201 1.00 0.00 C ATOM 644 CG GLU A 49 5.869 5.508 -1.835 1.00 0.00 C ATOM 645 CD GLU A 49 6.289 6.557 -0.823 1.00 0.00 C ATOM 646 OE1 GLU A 49 7.480 6.576 -0.448 1.00 0.00 O ATOM 647 OE2 GLU A 49 5.426 7.359 -0.408 1.00 0.00 O ATOM 0 H GLU A 49 7.246 2.962 -2.951 1.00 0.00 H new ATOM 0 HA GLU A 49 7.469 3.869 -0.142 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.979 3.563 -1.858 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.078 4.289 -0.266 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.643 5.413 -2.597 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.962 5.839 -2.341 1.00 0.00 H new ATOM 654 N ARG A 50 7.301 1.482 0.559 1.00 0.00 N ATOM 655 CA ARG A 50 7.072 0.155 1.118 1.00 0.00 C ATOM 656 C ARG A 50 5.579 -0.112 1.292 1.00 0.00 C ATOM 657 O ARG A 50 5.130 -1.255 1.220 1.00 0.00 O ATOM 658 CB ARG A 50 7.785 0.016 2.465 1.00 0.00 C ATOM 659 CG ARG A 50 6.942 0.459 3.649 1.00 0.00 C ATOM 660 CD ARG A 50 7.776 0.569 4.916 1.00 0.00 C ATOM 661 NE ARG A 50 7.099 1.346 5.951 1.00 0.00 N ATOM 662 CZ ARG A 50 7.406 1.276 7.242 1.00 0.00 C ATOM 663 NH1 ARG A 50 8.374 0.468 7.653 1.00 0.00 N ATOM 664 NH2 ARG A 50 6.745 2.015 8.123 1.00 0.00 N ATOM 0 H ARG A 50 8.072 1.994 0.988 1.00 0.00 H new ATOM 0 HA ARG A 50 7.477 -0.580 0.422 1.00 0.00 H new ATOM 0 HB2 ARG A 50 8.076 -1.025 2.607 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.703 0.604 2.443 1.00 0.00 H new ATOM 0 HG2 ARG A 50 6.482 1.423 3.430 1.00 0.00 H new ATOM 0 HG3 ARG A 50 6.131 -0.252 3.806 1.00 0.00 H new ATOM 0 HD2 ARG A 50 7.992 -0.430 5.296 1.00 0.00 H new ATOM 0 HD3 ARG A 50 8.733 1.035 4.681 1.00 0.00 H new ATOM 0 HE ARG A 50 6.349 1.977 5.667 1.00 0.00 H new ATOM 0 HH11 ARG A 50 8.884 -0.101 6.978 1.00 0.00 H new ATOM 0 HH12 ARG A 50 8.608 0.416 8.644 1.00 0.00 H new ATOM 0 HH21 ARG A 50 6.000 2.638 7.810 1.00 0.00 H new ATOM 0 HH22 ARG A 50 6.981 1.961 9.114 1.00 0.00 H new ATOM 678 N VAL A 51 4.816 0.952 1.520 1.00 0.00 N ATOM 679 CA VAL A 51 3.374 0.834 1.703 1.00 0.00 C ATOM 680 C VAL A 51 2.657 2.099 1.246 1.00 0.00 C ATOM 681 O VAL A 51 3.083 3.212 1.554 1.00 0.00 O ATOM 682 CB VAL A 51 3.016 0.557 3.176 1.00 0.00 C ATOM 683 CG1 VAL A 51 3.932 1.339 4.104 1.00 0.00 C ATOM 684 CG2 VAL A 51 1.558 0.897 3.442 1.00 0.00 C ATOM 0 H VAL A 51 5.172 1.906 1.582 1.00 0.00 H new ATOM 0 HA VAL A 51 3.045 -0.007 1.093 1.00 0.00 H new ATOM 0 HB VAL A 51 3.160 -0.505 3.373 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.664 1.131 5.140 1.00 0.00 H new ATOM 0 HG12 VAL A 51 4.966 1.042 3.930 1.00 0.00 H new ATOM 0 HG13 VAL A 51 3.823 2.406 3.909 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.322 0.695 4.487 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.385 1.952 3.228 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.920 0.288 2.802 1.00 0.00 H new ATOM 694 N ILE A 52 1.565 1.920 0.510 1.00 0.00 N ATOM 695 CA ILE A 52 0.787 3.047 0.012 1.00 0.00 C ATOM 696 C ILE A 52 -0.630 3.029 0.576 1.00 0.00 C ATOM 697 O ILE A 52 -1.059 2.044 1.177 1.00 0.00 O ATOM 698 CB ILE A 52 0.715 3.046 -1.526 1.00 0.00 C ATOM 699 CG1 ILE A 52 0.473 1.628 -2.046 1.00 0.00 C ATOM 700 CG2 ILE A 52 1.994 3.621 -2.116 1.00 0.00 C ATOM 701 CD1 ILE A 52 0.089 1.578 -3.508 1.00 0.00 C ATOM 0 H ILE A 52 1.199 1.005 0.246 1.00 0.00 H new ATOM 0 HA ILE A 52 1.296 3.952 0.343 1.00 0.00 H new ATOM 0 HB ILE A 52 -0.120 3.674 -1.836 1.00 0.00 H new ATOM 0 HG12 ILE A 52 1.375 1.035 -1.895 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.316 1.163 -1.455 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.928 3.614 -3.204 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.127 4.645 -1.767 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.844 3.017 -1.800 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.067 0.542 -3.808 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.830 2.143 -3.662 1.00 0.00 H new ATOM 0 HD13 ILE A 52 0.887 2.013 -4.109 1.00 0.00 H new ATOM 713 N THR A 53 -1.355 4.125 0.376 1.00 0.00 N ATOM 714 CA THR A 53 -2.724 4.236 0.862 1.00 0.00 C ATOM 715 C THR A 53 -3.650 4.782 -0.218 1.00 0.00 C ATOM 716 O THR A 53 -3.327 5.763 -0.889 1.00 0.00 O ATOM 717 CB THR A 53 -2.808 5.147 2.102 1.00 0.00 C ATOM 718 OG1 THR A 53 -1.808 4.769 3.055 1.00 0.00 O ATOM 719 CG2 THR A 53 -4.185 5.062 2.744 1.00 0.00 C ATOM 0 H THR A 53 -1.016 4.949 -0.120 1.00 0.00 H new ATOM 0 HA THR A 53 -3.043 3.230 1.136 1.00 0.00 H new ATOM 0 HB THR A 53 -2.636 6.175 1.783 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.866 5.353 3.840 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.220 5.713 3.617 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.942 5.377 2.025 1.00 0.00 H new ATOM 0 HG23 THR A 53 -4.381 4.034 3.050 1.00 0.00 H new ATOM 727 N CYS A 54 -4.803 4.142 -0.382 1.00 0.00 N ATOM 728 CA CYS A 54 -5.777 4.563 -1.382 1.00 0.00 C ATOM 729 C CYS A 54 -6.666 5.678 -0.839 1.00 0.00 C ATOM 730 O CYS A 54 -6.979 5.711 0.351 1.00 0.00 O ATOM 731 CB CYS A 54 -6.637 3.376 -1.818 1.00 0.00 C ATOM 732 SG CYS A 54 -7.659 3.700 -3.291 1.00 0.00 S ATOM 0 H CYS A 54 -5.086 3.329 0.165 1.00 0.00 H new ATOM 0 HA CYS A 54 -5.233 4.945 -2.246 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -5.987 2.525 -2.020 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -7.289 3.090 -0.992 1.00 0.00 H new ATOM 737 N GLN A 55 -7.069 6.588 -1.720 1.00 0.00 N ATOM 738 CA GLN A 55 -7.922 7.704 -1.329 1.00 0.00 C ATOM 739 C GLN A 55 -9.373 7.445 -1.721 1.00 0.00 C ATOM 740 O GLN A 55 -9.692 6.406 -2.297 1.00 0.00 O ATOM 741 CB GLN A 55 -7.430 9.000 -1.976 1.00 0.00 C ATOM 742 CG GLN A 55 -6.006 9.370 -1.593 1.00 0.00 C ATOM 743 CD GLN A 55 -5.608 10.746 -2.088 1.00 0.00 C ATOM 744 OE1 GLN A 55 -6.307 11.354 -2.899 1.00 0.00 O ATOM 745 NE2 GLN A 55 -4.478 11.246 -1.601 1.00 0.00 N ATOM 0 H GLN A 55 -6.819 6.574 -2.709 1.00 0.00 H new ATOM 0 HA GLN A 55 -7.871 7.805 -0.245 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -7.492 8.901 -3.060 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -8.097 9.814 -1.692 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -5.905 9.335 -0.508 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -5.319 8.628 -2.001 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -3.929 10.708 -0.930 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.159 12.168 -1.898 1.00 0.00 H new ATOM 754 N GLN A 56 -10.245 8.395 -1.403 1.00 0.00 N ATOM 755 CA GLN A 56 -11.663 8.267 -1.722 1.00 0.00 C ATOM 756 C GLN A 56 -11.910 8.502 -3.208 1.00 0.00 C ATOM 757 O GLN A 56 -12.941 8.102 -3.746 1.00 0.00 O ATOM 758 CB GLN A 56 -12.484 9.257 -0.894 1.00 0.00 C ATOM 759 CG GLN A 56 -11.985 10.690 -0.988 1.00 0.00 C ATOM 760 CD GLN A 56 -12.927 11.680 -0.330 1.00 0.00 C ATOM 761 OE1 GLN A 56 -13.044 11.723 0.895 1.00 0.00 O ATOM 762 NE2 GLN A 56 -13.604 12.482 -1.143 1.00 0.00 N ATOM 0 H GLN A 56 -9.996 9.261 -0.925 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.975 7.252 -1.477 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -13.522 9.220 -1.224 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -12.470 8.944 0.150 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -11.004 10.761 -0.519 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -11.857 10.958 -2.037 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -13.476 12.411 -2.152 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -14.253 13.169 -0.758 1.00 0.00 H new ATOM 771 N ASN A 57 -10.956 9.152 -3.866 1.00 0.00 N ATOM 772 CA ASN A 57 -11.071 9.441 -5.291 1.00 0.00 C ATOM 773 C ASN A 57 -10.317 8.404 -6.119 1.00 0.00 C ATOM 774 O ASN A 57 -9.625 8.744 -7.077 1.00 0.00 O ATOM 775 CB ASN A 57 -10.533 10.841 -5.594 1.00 0.00 C ATOM 776 CG ASN A 57 -11.286 11.924 -4.847 1.00 0.00 C ATOM 777 OD1 ASN A 57 -12.510 11.873 -4.725 1.00 0.00 O ATOM 778 ND2 ASN A 57 -10.556 12.912 -4.343 1.00 0.00 N ATOM 0 H ASN A 57 -10.095 9.489 -3.436 1.00 0.00 H new ATOM 0 HA ASN A 57 -12.126 9.398 -5.561 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -9.477 10.887 -5.328 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -10.600 11.029 -6.666 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -11.007 13.669 -3.830 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -9.544 12.913 -4.468 1.00 0.00 H new ATOM 785 N ASN A 58 -10.457 7.137 -5.741 1.00 0.00 N ATOM 786 CA ASN A 58 -9.790 6.050 -6.447 1.00 0.00 C ATOM 787 C ASN A 58 -8.414 6.486 -6.941 1.00 0.00 C ATOM 788 O ASN A 58 -8.024 6.185 -8.069 1.00 0.00 O ATOM 789 CB ASN A 58 -10.643 5.582 -7.628 1.00 0.00 C ATOM 790 CG ASN A 58 -10.244 4.204 -8.119 1.00 0.00 C ATOM 791 OD1 ASN A 58 -9.075 3.824 -8.053 1.00 0.00 O ATOM 792 ND2 ASN A 58 -11.217 3.449 -8.617 1.00 0.00 N ATOM 0 H ASN A 58 -11.027 6.838 -4.949 1.00 0.00 H new ATOM 0 HA ASN A 58 -9.661 5.222 -5.750 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -11.692 5.570 -7.333 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -10.550 6.297 -8.446 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -11.009 2.513 -8.964 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -12.172 3.805 -8.652 1.00 0.00 H new ATOM 799 N GLN A 59 -7.683 7.197 -6.088 1.00 0.00 N ATOM 800 CA GLN A 59 -6.351 7.675 -6.438 1.00 0.00 C ATOM 801 C GLN A 59 -5.369 7.434 -5.296 1.00 0.00 C ATOM 802 O GLN A 59 -5.413 8.117 -4.273 1.00 0.00 O ATOM 803 CB GLN A 59 -6.394 9.164 -6.784 1.00 0.00 C ATOM 804 CG GLN A 59 -6.756 9.442 -8.234 1.00 0.00 C ATOM 805 CD GLN A 59 -5.693 8.962 -9.203 1.00 0.00 C ATOM 806 OE1 GLN A 59 -4.721 9.668 -9.475 1.00 0.00 O ATOM 807 NE2 GLN A 59 -5.872 7.757 -9.729 1.00 0.00 N ATOM 0 H GLN A 59 -7.991 7.454 -5.150 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.010 7.117 -7.310 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -7.118 9.658 -6.136 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -5.421 9.606 -6.570 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -7.702 8.955 -8.468 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -6.907 10.513 -8.368 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -6.692 7.206 -9.475 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -5.189 7.381 -10.387 1.00 0.00 H new ATOM 816 N TRP A 60 -4.485 6.460 -5.478 1.00 0.00 N ATOM 817 CA TRP A 60 -3.492 6.129 -4.462 1.00 0.00 C ATOM 818 C TRP A 60 -2.553 7.304 -4.215 1.00 0.00 C ATOM 819 O TRP A 60 -2.046 7.914 -5.156 1.00 0.00 O ATOM 820 CB TRP A 60 -2.689 4.899 -4.886 1.00 0.00 C ATOM 821 CG TRP A 60 -3.464 3.620 -4.787 1.00 0.00 C ATOM 822 CD1 TRP A 60 -4.170 3.010 -5.785 1.00 0.00 C ATOM 823 CD2 TRP A 60 -3.612 2.795 -3.627 1.00 0.00 C ATOM 824 NE1 TRP A 60 -4.748 1.856 -5.314 1.00 0.00 N ATOM 825 CE2 TRP A 60 -4.421 1.701 -3.993 1.00 0.00 C ATOM 826 CE3 TRP A 60 -3.139 2.873 -2.314 1.00 0.00 C ATOM 827 CZ2 TRP A 60 -4.766 0.696 -3.093 1.00 0.00 C ATOM 828 CZ3 TRP A 60 -3.483 1.874 -1.422 1.00 0.00 C ATOM 829 CH2 TRP A 60 -4.289 0.798 -1.815 1.00 0.00 C ATOM 0 H TRP A 60 -4.435 5.886 -6.319 1.00 0.00 H new ATOM 0 HA TRP A 60 -4.019 5.908 -3.534 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -2.350 5.032 -5.914 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -1.797 4.824 -4.264 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -4.260 3.380 -6.795 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -5.327 1.218 -5.860 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -2.516 3.698 -2.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -5.388 -0.134 -3.393 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -3.124 1.924 -0.405 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -4.539 0.033 -1.094 1.00 0.00 H new ATOM 840 N SER A 61 -2.326 7.618 -2.943 1.00 0.00 N ATOM 841 CA SER A 61 -1.450 8.723 -2.573 1.00 0.00 C ATOM 842 C SER A 61 -0.045 8.514 -3.131 1.00 0.00 C ATOM 843 O SER A 61 0.763 9.440 -3.171 1.00 0.00 O ATOM 844 CB SER A 61 -1.390 8.867 -1.052 1.00 0.00 C ATOM 845 OG SER A 61 -1.132 7.620 -0.431 1.00 0.00 O ATOM 0 H SER A 61 -2.737 7.122 -2.152 1.00 0.00 H new ATOM 0 HA SER A 61 -1.860 9.637 -3.002 1.00 0.00 H new ATOM 0 HB2 SER A 61 -0.611 9.579 -0.782 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.333 9.271 -0.684 1.00 0.00 H new ATOM 0 HG SER A 61 -1.937 7.062 -0.471 1.00 0.00 H new ATOM 851 N GLY A 62 0.237 7.288 -3.561 1.00 0.00 N ATOM 852 CA GLY A 62 1.544 6.977 -4.111 1.00 0.00 C ATOM 853 C GLY A 62 1.494 5.849 -5.123 1.00 0.00 C ATOM 854 O GLY A 62 0.464 5.197 -5.284 1.00 0.00 O ATOM 0 H GLY A 62 -0.416 6.505 -3.538 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.957 7.868 -4.585 1.00 0.00 H new ATOM 0 HA3 GLY A 62 2.220 6.704 -3.301 1.00 0.00 H new ATOM 858 N ASN A 63 2.611 5.620 -5.806 1.00 0.00 N ATOM 859 CA ASN A 63 2.689 4.564 -6.809 1.00 0.00 C ATOM 860 C ASN A 63 3.343 3.313 -6.232 1.00 0.00 C ATOM 861 O ASN A 63 3.952 3.354 -5.162 1.00 0.00 O ATOM 862 CB ASN A 63 3.477 5.048 -8.029 1.00 0.00 C ATOM 863 CG ASN A 63 2.718 6.085 -8.833 1.00 0.00 C ATOM 864 OD1 ASN A 63 2.536 7.220 -8.391 1.00 0.00 O ATOM 865 ND2 ASN A 63 2.269 5.699 -10.022 1.00 0.00 N ATOM 0 H ASN A 63 3.473 6.151 -5.683 1.00 0.00 H new ATOM 0 HA ASN A 63 1.674 4.313 -7.116 1.00 0.00 H new ATOM 0 HB2 ASN A 63 4.427 5.471 -7.701 1.00 0.00 H new ATOM 0 HB3 ASN A 63 3.711 4.197 -8.668 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.750 6.353 -10.608 1.00 0.00 H new ATOM 0 HD22 ASN A 63 2.443 4.749 -10.349 1.00 0.00 H new ATOM 872 N LYS A 64 3.213 2.200 -6.947 1.00 0.00 N ATOM 873 CA LYS A 64 3.791 0.936 -6.508 1.00 0.00 C ATOM 874 C LYS A 64 5.309 1.042 -6.396 1.00 0.00 C ATOM 875 O LYS A 64 5.967 1.723 -7.183 1.00 0.00 O ATOM 876 CB LYS A 64 3.418 -0.185 -7.481 1.00 0.00 C ATOM 877 CG LYS A 64 4.124 -0.086 -8.822 1.00 0.00 C ATOM 878 CD LYS A 64 4.056 -1.398 -9.585 1.00 0.00 C ATOM 879 CE LYS A 64 2.814 -1.471 -10.460 1.00 0.00 C ATOM 880 NZ LYS A 64 2.984 -0.712 -11.729 1.00 0.00 N ATOM 0 H LYS A 64 2.712 2.148 -7.834 1.00 0.00 H new ATOM 0 HA LYS A 64 3.386 0.703 -5.523 1.00 0.00 H new ATOM 0 HB2 LYS A 64 3.657 -1.146 -7.024 1.00 0.00 H new ATOM 0 HB3 LYS A 64 2.341 -0.169 -7.645 1.00 0.00 H new ATOM 0 HG2 LYS A 64 3.669 0.706 -9.417 1.00 0.00 H new ATOM 0 HG3 LYS A 64 5.166 0.192 -8.666 1.00 0.00 H new ATOM 0 HD2 LYS A 64 4.946 -1.506 -10.205 1.00 0.00 H new ATOM 0 HD3 LYS A 64 4.055 -2.230 -8.881 1.00 0.00 H new ATOM 0 HE2 LYS A 64 2.591 -2.513 -10.688 1.00 0.00 H new ATOM 0 HE3 LYS A 64 1.960 -1.075 -9.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 2.116 -0.786 -12.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 3.172 0.288 -11.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 3.783 -1.106 -12.265 1.00 0.00 H new ATOM 894 N PRO A 65 5.879 0.351 -5.398 1.00 0.00 N ATOM 895 CA PRO A 65 7.326 0.350 -5.162 1.00 0.00 C ATOM 896 C PRO A 65 8.090 -0.399 -6.248 1.00 0.00 C ATOM 897 O PRO A 65 7.514 -0.806 -7.257 1.00 0.00 O ATOM 898 CB PRO A 65 7.466 -0.368 -3.817 1.00 0.00 C ATOM 899 CG PRO A 65 6.255 -1.231 -3.721 1.00 0.00 C ATOM 900 CD PRO A 65 5.156 -0.482 -4.423 1.00 0.00 C ATOM 0 HA PRO A 65 7.740 1.358 -5.167 1.00 0.00 H new ATOM 0 HB2 PRO A 65 8.379 -0.962 -3.778 1.00 0.00 H new ATOM 0 HB3 PRO A 65 7.512 0.343 -2.992 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.428 -2.200 -4.190 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.994 -1.422 -2.680 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.458 -1.160 -4.914 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.576 0.125 -3.728 1.00 0.00 H new ATOM 908 N SER A 66 9.390 -0.578 -6.034 1.00 0.00 N ATOM 909 CA SER A 66 10.234 -1.277 -6.997 1.00 0.00 C ATOM 910 C SER A 66 11.457 -1.878 -6.312 1.00 0.00 C ATOM 911 O SER A 66 11.805 -1.499 -5.193 1.00 0.00 O ATOM 912 CB SER A 66 10.675 -0.321 -8.108 1.00 0.00 C ATOM 913 OG SER A 66 11.302 -1.024 -9.166 1.00 0.00 O ATOM 0 H SER A 66 9.881 -0.249 -5.203 1.00 0.00 H new ATOM 0 HA SER A 66 9.650 -2.087 -7.435 1.00 0.00 H new ATOM 0 HB2 SER A 66 9.810 0.221 -8.490 1.00 0.00 H new ATOM 0 HB3 SER A 66 11.363 0.421 -7.702 1.00 0.00 H new ATOM 0 HG SER A 66 11.573 -0.391 -9.864 1.00 0.00 H new ATOM 919 N CYS A 67 12.106 -2.817 -6.992 1.00 0.00 N ATOM 920 CA CYS A 67 13.291 -3.473 -6.451 1.00 0.00 C ATOM 921 C CYS A 67 14.509 -3.207 -7.331 1.00 0.00 C ATOM 922 O CYS A 67 14.491 -3.477 -8.531 1.00 0.00 O ATOM 923 CB CYS A 67 13.054 -4.979 -6.328 1.00 0.00 C ATOM 924 SG CYS A 67 11.319 -5.437 -6.015 1.00 0.00 S ATOM 0 H CYS A 67 11.831 -3.141 -7.919 1.00 0.00 H new ATOM 0 HA CYS A 67 13.484 -3.061 -5.460 1.00 0.00 H new ATOM 0 HB2 CYS A 67 13.387 -5.464 -7.246 1.00 0.00 H new ATOM 0 HB3 CYS A 67 13.673 -5.368 -5.519 1.00 0.00 H new ATOM 929 N SER A 68 15.566 -2.677 -6.724 1.00 0.00 N ATOM 930 CA SER A 68 16.792 -2.372 -7.452 1.00 0.00 C ATOM 931 C SER A 68 18.006 -2.460 -6.532 1.00 0.00 C ATOM 932 O SER A 68 18.034 -1.852 -5.463 1.00 0.00 O ATOM 933 CB SER A 68 16.707 -0.976 -8.072 1.00 0.00 C ATOM 934 OG SER A 68 17.582 -0.857 -9.181 1.00 0.00 O ATOM 0 H SER A 68 15.598 -2.450 -5.730 1.00 0.00 H new ATOM 0 HA SER A 68 16.907 -3.109 -8.247 1.00 0.00 H new ATOM 0 HB2 SER A 68 15.683 -0.777 -8.389 1.00 0.00 H new ATOM 0 HB3 SER A 68 16.960 -0.226 -7.323 1.00 0.00 H new ATOM 0 HG SER A 68 17.508 0.043 -9.561 1.00 0.00 H new ATOM 940 N GLY A 69 19.009 -3.221 -6.958 1.00 0.00 N ATOM 941 CA GLY A 69 20.213 -3.376 -6.162 1.00 0.00 C ATOM 942 C GLY A 69 20.827 -2.045 -5.776 1.00 0.00 C ATOM 943 O GLY A 69 20.435 -0.989 -6.271 1.00 0.00 O ATOM 0 H GLY A 69 19.010 -3.733 -7.840 1.00 0.00 H new ATOM 0 HA2 GLY A 69 19.978 -3.940 -5.259 1.00 0.00 H new ATOM 0 HA3 GLY A 69 20.943 -3.961 -6.722 1.00 0.00 H new ATOM 947 N PRO A 70 21.814 -2.086 -4.868 1.00 0.00 N ATOM 948 CA PRO A 70 22.504 -0.882 -4.395 1.00 0.00 C ATOM 949 C PRO A 70 23.386 -0.258 -5.471 1.00 0.00 C ATOM 950 O PRO A 70 24.166 -0.950 -6.125 1.00 0.00 O ATOM 951 CB PRO A 70 23.359 -1.397 -3.234 1.00 0.00 C ATOM 952 CG PRO A 70 23.578 -2.839 -3.536 1.00 0.00 C ATOM 953 CD PRO A 70 22.333 -3.310 -4.235 1.00 0.00 C ATOM 0 HA PRO A 70 21.804 -0.096 -4.111 1.00 0.00 H new ATOM 0 HB2 PRO A 70 24.304 -0.858 -3.169 1.00 0.00 H new ATOM 0 HB3 PRO A 70 22.851 -1.265 -2.279 1.00 0.00 H new ATOM 0 HG2 PRO A 70 24.456 -2.976 -4.168 1.00 0.00 H new ATOM 0 HG3 PRO A 70 23.751 -3.407 -2.622 1.00 0.00 H new ATOM 0 HD2 PRO A 70 22.554 -4.081 -4.973 1.00 0.00 H new ATOM 0 HD3 PRO A 70 21.615 -3.735 -3.534 1.00 0.00 H new ATOM 961 N SER A 71 23.258 1.053 -5.648 1.00 0.00 N ATOM 962 CA SER A 71 24.041 1.769 -6.648 1.00 0.00 C ATOM 963 C SER A 71 25.212 2.500 -5.998 1.00 0.00 C ATOM 964 O SER A 71 25.209 2.754 -4.794 1.00 0.00 O ATOM 965 CB SER A 71 23.158 2.766 -7.401 1.00 0.00 C ATOM 966 OG SER A 71 22.407 2.118 -8.413 1.00 0.00 O ATOM 0 H SER A 71 22.620 1.641 -5.112 1.00 0.00 H new ATOM 0 HA SER A 71 24.436 1.039 -7.355 1.00 0.00 H new ATOM 0 HB2 SER A 71 22.483 3.259 -6.702 1.00 0.00 H new ATOM 0 HB3 SER A 71 23.779 3.543 -7.846 1.00 0.00 H new ATOM 0 HG SER A 71 21.850 2.776 -8.879 1.00 0.00 H new ATOM 972 N SER A 72 26.214 2.836 -6.805 1.00 0.00 N ATOM 973 CA SER A 72 27.394 3.534 -6.310 1.00 0.00 C ATOM 974 C SER A 72 27.795 4.662 -7.256 1.00 0.00 C ATOM 975 O SER A 72 27.473 4.636 -8.443 1.00 0.00 O ATOM 976 CB SER A 72 28.559 2.556 -6.142 1.00 0.00 C ATOM 977 OG SER A 72 28.193 1.464 -5.316 1.00 0.00 O ATOM 0 H SER A 72 26.231 2.636 -7.805 1.00 0.00 H new ATOM 0 HA SER A 72 27.149 3.966 -5.340 1.00 0.00 H new ATOM 0 HB2 SER A 72 28.873 2.188 -7.119 1.00 0.00 H new ATOM 0 HB3 SER A 72 29.413 3.075 -5.707 1.00 0.00 H new ATOM 0 HG SER A 72 28.954 0.853 -5.226 1.00 0.00 H new ATOM 983 N GLY A 73 28.500 5.654 -6.719 1.00 0.00 N ATOM 984 CA GLY A 73 28.933 6.778 -7.528 1.00 0.00 C ATOM 985 C GLY A 73 30.248 7.362 -7.051 1.00 0.00 C ATOM 986 O GLY A 73 30.929 8.065 -7.798 1.00 0.00 O ATOM 0 H GLY A 73 28.779 5.699 -5.739 1.00 0.00 H new ATOM 0 HA2 GLY A 73 29.036 6.457 -8.565 1.00 0.00 H new ATOM 0 HA3 GLY A 73 28.166 7.553 -7.509 1.00 0.00 H new TER 990 GLY A 73