USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 470 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -119:sc= 0.114 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 8:sc= 0.169 USER MOD Single : A 11 ASN : amide:sc= -4.27! C(o=-4.3!,f=-17!) USER MOD Single : A 18 THR OG1 : rot -0:sc= 0.455 USER MOD Single : A 20 LYS NZ :NH3+ -178:sc= -1 (180deg=-1.02) USER MOD Single : A 26 GLN : amide:sc= -0.73 K(o=-0.73,f=-0.17) USER MOD Single : A 35 GLN : amide:sc= -0.403 K(o=-0.4,f=-3.5!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 150:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 58 THR OG1 : rot 87:sc= -0.428 USER MOD Single : A 60 GLN : amide:sc= -1.05 K(o=-1.1,f=-0.1) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= -0.0285 X(o=-0.028,f=0) USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.730 -9.679 3.513 1.00 0.00 N ATOM 2 CA GLY A 1 -11.913 -9.695 2.607 1.00 0.00 C ATOM 3 C GLY A 1 -11.674 -8.741 1.436 1.00 0.00 C ATOM 4 O GLY A 1 -10.642 -8.107 1.339 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.315 -10.631 3.558 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.022 -9.010 3.148 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.026 -9.385 4.466 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.087 -10.705 2.237 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.807 -9.398 3.155 1.00 0.00 H new ATOM 8 N LYS A 2 -12.620 -8.634 0.543 1.00 0.00 N ATOM 9 CA LYS A 2 -12.446 -7.722 -0.623 1.00 0.00 C ATOM 10 C LYS A 2 -13.808 -7.154 -1.033 1.00 0.00 C ATOM 11 O LYS A 2 -14.250 -7.324 -2.151 1.00 0.00 O ATOM 12 CB LYS A 2 -11.847 -8.502 -1.796 1.00 0.00 C ATOM 13 CG LYS A 2 -10.335 -8.274 -1.843 1.00 0.00 C ATOM 14 CD LYS A 2 -9.670 -9.418 -2.612 1.00 0.00 C ATOM 15 CE LYS A 2 -8.153 -9.226 -2.600 1.00 0.00 C ATOM 16 NZ LYS A 2 -7.511 -10.293 -3.419 1.00 0.00 N ATOM 0 H LYS A 2 -13.506 -9.139 0.571 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.778 -6.906 -0.349 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.062 -9.565 -1.687 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.303 -8.179 -2.732 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.115 -7.321 -2.325 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.933 -8.220 -0.831 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.930 -10.375 -2.159 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -10.036 -9.442 -3.638 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.897 -8.244 -2.997 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.779 -9.263 -1.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.479 -10.163 -3.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.746 -11.225 -3.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.860 -10.237 -4.397 1.00 0.00 H new ATOM 30 N GLU A 3 -14.478 -6.485 -0.134 1.00 0.00 N ATOM 31 CA GLU A 3 -15.812 -5.914 -0.475 1.00 0.00 C ATOM 32 C GLU A 3 -15.817 -4.406 -0.219 1.00 0.00 C ATOM 33 O GLU A 3 -16.645 -3.688 -0.733 1.00 0.00 O ATOM 34 CB GLU A 3 -16.885 -6.580 0.388 1.00 0.00 C ATOM 35 CG GLU A 3 -17.402 -7.835 -0.318 1.00 0.00 C ATOM 36 CD GLU A 3 -17.947 -8.817 0.720 1.00 0.00 C ATOM 37 OE1 GLU A 3 -17.166 -9.604 1.230 1.00 0.00 O ATOM 38 OE2 GLU A 3 -19.136 -8.767 0.987 1.00 0.00 O ATOM 0 H GLU A 3 -14.160 -6.310 0.819 1.00 0.00 H new ATOM 0 HA GLU A 3 -16.021 -6.098 -1.529 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -16.472 -6.842 1.362 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -17.706 -5.886 0.566 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -18.185 -7.569 -1.028 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -16.599 -8.301 -0.888 1.00 0.00 H new ATOM 45 N CYS A 4 -14.901 -3.922 0.570 1.00 0.00 N ATOM 46 CA CYS A 4 -14.856 -2.458 0.860 1.00 0.00 C ATOM 47 C CYS A 4 -13.431 -1.944 0.625 1.00 0.00 C ATOM 48 O CYS A 4 -12.566 -2.069 1.470 1.00 0.00 O ATOM 49 CB CYS A 4 -15.257 -2.224 2.320 1.00 0.00 C ATOM 50 SG CYS A 4 -17.031 -2.549 2.535 1.00 0.00 S ATOM 0 H CYS A 4 -14.178 -4.476 1.029 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.546 -1.925 0.205 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -14.677 -2.875 2.974 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -15.029 -1.198 2.609 1.00 0.00 H new ATOM 55 N ASP A 5 -13.183 -1.370 -0.522 1.00 0.00 N ATOM 56 CA ASP A 5 -11.821 -0.846 -0.827 1.00 0.00 C ATOM 57 C ASP A 5 -11.589 0.462 -0.065 1.00 0.00 C ATOM 58 O ASP A 5 -10.468 0.844 0.204 1.00 0.00 O ATOM 59 CB ASP A 5 -11.701 -0.587 -2.332 1.00 0.00 C ATOM 60 CG ASP A 5 -10.332 0.025 -2.638 1.00 0.00 C ATOM 61 OD1 ASP A 5 -9.375 -0.728 -2.725 1.00 0.00 O ATOM 62 OD2 ASP A 5 -10.263 1.235 -2.778 1.00 0.00 O ATOM 0 H ASP A 5 -13.870 -1.241 -1.265 1.00 0.00 H new ATOM 0 HA ASP A 5 -11.075 -1.579 -0.521 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.826 -1.519 -2.883 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -12.493 0.086 -2.660 1.00 0.00 H new ATOM 67 N CYS A 6 -12.640 1.154 0.284 1.00 0.00 N ATOM 68 CA CYS A 6 -12.473 2.436 1.026 1.00 0.00 C ATOM 69 C CYS A 6 -13.184 2.341 2.377 1.00 0.00 C ATOM 70 O CYS A 6 -13.957 1.436 2.619 1.00 0.00 O ATOM 71 CB CYS A 6 -13.076 3.581 0.210 1.00 0.00 C ATOM 72 SG CYS A 6 -11.953 4.009 -1.143 1.00 0.00 S ATOM 0 H CYS A 6 -13.605 0.888 0.088 1.00 0.00 H new ATOM 0 HA CYS A 6 -11.412 2.626 1.188 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -14.047 3.287 -0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -13.242 4.449 0.848 1.00 0.00 H new ATOM 77 N SER A 7 -12.926 3.266 3.260 1.00 0.00 N ATOM 78 CA SER A 7 -13.586 3.225 4.596 1.00 0.00 C ATOM 79 C SER A 7 -14.589 4.376 4.710 1.00 0.00 C ATOM 80 O SER A 7 -14.935 4.803 5.793 1.00 0.00 O ATOM 81 CB SER A 7 -12.527 3.359 5.690 1.00 0.00 C ATOM 82 OG SER A 7 -11.776 2.155 5.765 1.00 0.00 O ATOM 0 H SER A 7 -12.287 4.048 3.115 1.00 0.00 H new ATOM 0 HA SER A 7 -14.111 2.277 4.712 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.868 4.200 5.473 1.00 0.00 H new ATOM 0 HB3 SER A 7 -13.002 3.565 6.649 1.00 0.00 H new ATOM 0 HG SER A 7 -11.095 2.238 6.464 1.00 0.00 H new ATOM 88 N SER A 8 -15.060 4.881 3.602 1.00 0.00 N ATOM 89 CA SER A 8 -16.042 6.001 3.655 1.00 0.00 C ATOM 90 C SER A 8 -17.042 5.857 2.502 1.00 0.00 C ATOM 91 O SER A 8 -16.658 5.561 1.388 1.00 0.00 O ATOM 92 CB SER A 8 -15.302 7.333 3.517 1.00 0.00 C ATOM 93 OG SER A 8 -14.685 7.658 4.756 1.00 0.00 O ATOM 0 H SER A 8 -14.808 4.567 2.665 1.00 0.00 H new ATOM 0 HA SER A 8 -16.573 5.974 4.606 1.00 0.00 H new ATOM 0 HB2 SER A 8 -14.551 7.265 2.730 1.00 0.00 H new ATOM 0 HB3 SER A 8 -15.998 8.120 3.226 1.00 0.00 H new ATOM 0 HG SER A 8 -14.767 6.900 5.371 1.00 0.00 H new ATOM 99 N PRO A 9 -18.300 6.072 2.801 1.00 0.00 N ATOM 100 CA PRO A 9 -19.379 5.974 1.802 1.00 0.00 C ATOM 101 C PRO A 9 -19.421 7.240 0.938 1.00 0.00 C ATOM 102 O PRO A 9 -20.032 7.267 -0.112 1.00 0.00 O ATOM 103 CB PRO A 9 -20.645 5.856 2.653 1.00 0.00 C ATOM 104 CG PRO A 9 -20.300 6.456 4.035 1.00 0.00 C ATOM 105 CD PRO A 9 -18.764 6.430 4.156 1.00 0.00 C ATOM 0 HA PRO A 9 -19.253 5.138 1.114 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -21.474 6.393 2.192 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -20.954 4.815 2.748 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -20.678 7.475 4.120 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -20.761 5.877 4.835 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -18.373 7.398 4.468 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -18.435 5.700 4.895 1.00 0.00 H new ATOM 113 N GLU A 10 -18.781 8.289 1.377 1.00 0.00 N ATOM 114 CA GLU A 10 -18.787 9.552 0.585 1.00 0.00 C ATOM 115 C GLU A 10 -17.502 9.645 -0.239 1.00 0.00 C ATOM 116 O GLU A 10 -17.136 10.700 -0.718 1.00 0.00 O ATOM 117 CB GLU A 10 -18.874 10.750 1.534 1.00 0.00 C ATOM 118 CG GLU A 10 -19.577 11.912 0.830 1.00 0.00 C ATOM 119 CD GLU A 10 -18.759 13.192 1.009 1.00 0.00 C ATOM 120 OE1 GLU A 10 -18.646 13.645 2.136 1.00 0.00 O ATOM 121 OE2 GLU A 10 -18.259 13.695 0.017 1.00 0.00 O ATOM 0 H GLU A 10 -18.254 8.326 2.250 1.00 0.00 H new ATOM 0 HA GLU A 10 -19.647 9.556 -0.084 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -19.421 10.474 2.436 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -17.875 11.052 1.847 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -19.695 11.690 -0.230 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -20.577 12.047 1.241 1.00 0.00 H new ATOM 128 N ASN A 11 -16.813 8.551 -0.410 1.00 0.00 N ATOM 129 CA ASN A 11 -15.554 8.581 -1.205 1.00 0.00 C ATOM 130 C ASN A 11 -15.899 8.591 -2.699 1.00 0.00 C ATOM 131 O ASN A 11 -16.737 7.830 -3.141 1.00 0.00 O ATOM 132 CB ASN A 11 -14.720 7.338 -0.883 1.00 0.00 C ATOM 133 CG ASN A 11 -13.350 7.452 -1.555 1.00 0.00 C ATOM 134 OD1 ASN A 11 -13.261 7.734 -2.734 1.00 0.00 O ATOM 135 ND2 ASN A 11 -12.271 7.240 -0.854 1.00 0.00 N ATOM 0 H ASN A 11 -17.067 7.638 -0.034 1.00 0.00 H new ATOM 0 HA ASN A 11 -14.984 9.476 -0.955 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -14.600 7.237 0.196 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.234 6.442 -1.232 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -11.354 7.311 -1.295 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -12.344 7.003 0.135 1.00 0.00 H new ATOM 142 N PRO A 12 -15.245 9.455 -3.436 1.00 0.00 N ATOM 143 CA PRO A 12 -15.468 9.585 -4.888 1.00 0.00 C ATOM 144 C PRO A 12 -14.759 8.458 -5.645 1.00 0.00 C ATOM 145 O PRO A 12 -15.231 7.987 -6.660 1.00 0.00 O ATOM 146 CB PRO A 12 -14.845 10.941 -5.227 1.00 0.00 C ATOM 147 CG PRO A 12 -13.821 11.243 -4.107 1.00 0.00 C ATOM 148 CD PRO A 12 -14.226 10.379 -2.898 1.00 0.00 C ATOM 0 HA PRO A 12 -16.520 9.521 -5.165 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -14.357 10.912 -6.201 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -15.608 11.718 -5.275 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.809 11.004 -4.433 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -13.831 12.302 -3.848 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.372 9.837 -2.492 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -14.629 10.989 -2.090 1.00 0.00 H new ATOM 156 N CYS A 13 -13.626 8.028 -5.163 1.00 0.00 N ATOM 157 CA CYS A 13 -12.886 6.939 -5.861 1.00 0.00 C ATOM 158 C CYS A 13 -13.510 5.586 -5.520 1.00 0.00 C ATOM 159 O CYS A 13 -13.237 4.590 -6.161 1.00 0.00 O ATOM 160 CB CYS A 13 -11.422 6.947 -5.415 1.00 0.00 C ATOM 161 SG CYS A 13 -10.380 6.413 -6.794 1.00 0.00 S ATOM 0 H CYS A 13 -13.181 8.383 -4.317 1.00 0.00 H new ATOM 0 HA CYS A 13 -12.943 7.102 -6.937 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -11.133 7.947 -5.091 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -11.285 6.283 -4.561 1.00 0.00 H new ATOM 166 N CYS A 14 -14.339 5.534 -4.516 1.00 0.00 N ATOM 167 CA CYS A 14 -14.961 4.234 -4.141 1.00 0.00 C ATOM 168 C CYS A 14 -16.486 4.347 -4.184 1.00 0.00 C ATOM 169 O CYS A 14 -17.048 5.424 -4.137 1.00 0.00 O ATOM 170 CB CYS A 14 -14.519 3.854 -2.728 1.00 0.00 C ATOM 171 SG CYS A 14 -12.828 3.214 -2.779 1.00 0.00 S ATOM 0 H CYS A 14 -14.612 6.331 -3.941 1.00 0.00 H new ATOM 0 HA CYS A 14 -14.643 3.468 -4.848 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -14.571 4.723 -2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -15.192 3.103 -2.314 1.00 0.00 H new ATOM 176 N ASP A 15 -17.156 3.231 -4.269 1.00 0.00 N ATOM 177 CA ASP A 15 -18.643 3.236 -4.311 1.00 0.00 C ATOM 178 C ASP A 15 -19.178 2.935 -2.917 1.00 0.00 C ATOM 179 O ASP A 15 -18.817 1.945 -2.316 1.00 0.00 O ATOM 180 CB ASP A 15 -19.121 2.142 -5.264 1.00 0.00 C ATOM 181 CG ASP A 15 -20.534 2.467 -5.752 1.00 0.00 C ATOM 182 OD1 ASP A 15 -20.704 3.510 -6.360 1.00 0.00 O ATOM 183 OD2 ASP A 15 -21.422 1.665 -5.509 1.00 0.00 O ATOM 0 H ASP A 15 -16.730 2.305 -4.312 1.00 0.00 H new ATOM 0 HA ASP A 15 -18.999 4.209 -4.650 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -18.442 2.063 -6.113 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -19.113 1.176 -4.758 1.00 0.00 H new ATOM 188 N ALA A 16 -20.040 3.768 -2.401 1.00 0.00 N ATOM 189 CA ALA A 16 -20.601 3.513 -1.044 1.00 0.00 C ATOM 190 C ALA A 16 -21.355 2.182 -1.050 1.00 0.00 C ATOM 191 O ALA A 16 -21.339 1.443 -0.086 1.00 0.00 O ATOM 192 CB ALA A 16 -21.562 4.641 -0.665 1.00 0.00 C ATOM 0 H ALA A 16 -20.380 4.613 -2.860 1.00 0.00 H new ATOM 0 HA ALA A 16 -19.789 3.471 -0.318 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -21.971 4.452 0.328 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -21.026 5.590 -0.662 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -22.375 4.685 -1.390 1.00 0.00 H new ATOM 198 N ALA A 17 -22.016 1.871 -2.132 1.00 0.00 N ATOM 199 CA ALA A 17 -22.771 0.589 -2.203 1.00 0.00 C ATOM 200 C ALA A 17 -21.820 -0.577 -1.929 1.00 0.00 C ATOM 201 O ALA A 17 -21.917 -1.248 -0.920 1.00 0.00 O ATOM 202 CB ALA A 17 -23.380 0.432 -3.598 1.00 0.00 C ATOM 0 H ALA A 17 -22.065 2.450 -2.970 1.00 0.00 H new ATOM 0 HA ALA A 17 -23.566 0.594 -1.458 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -23.933 -0.506 -3.650 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -24.057 1.263 -3.795 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -22.585 0.427 -4.344 1.00 0.00 H new ATOM 208 N THR A 18 -20.901 -0.826 -2.821 1.00 0.00 N ATOM 209 CA THR A 18 -19.946 -1.949 -2.612 1.00 0.00 C ATOM 210 C THR A 18 -18.662 -1.419 -1.971 1.00 0.00 C ATOM 211 O THR A 18 -17.637 -2.062 -2.009 1.00 0.00 O ATOM 212 CB THR A 18 -19.614 -2.592 -3.962 1.00 0.00 C ATOM 213 OG1 THR A 18 -18.563 -3.533 -3.787 1.00 0.00 O ATOM 214 CG2 THR A 18 -19.174 -1.511 -4.951 1.00 0.00 C ATOM 0 H THR A 18 -20.771 -0.300 -3.685 1.00 0.00 H new ATOM 0 HA THR A 18 -20.398 -2.692 -1.955 1.00 0.00 H new ATOM 0 HB THR A 18 -20.497 -3.098 -4.352 1.00 0.00 H new ATOM 0 HG1 THR A 18 -18.291 -3.548 -2.846 1.00 0.00 H new ATOM 0 HG21 THR A 18 -18.938 -1.970 -5.911 1.00 0.00 H new ATOM 0 HG22 THR A 18 -19.980 -0.789 -5.083 1.00 0.00 H new ATOM 0 HG23 THR A 18 -18.290 -1.003 -4.565 1.00 0.00 H new ATOM 222 N CYS A 19 -18.715 -0.247 -1.391 1.00 0.00 N ATOM 223 CA CYS A 19 -17.500 0.351 -0.746 1.00 0.00 C ATOM 224 C CYS A 19 -16.250 -0.010 -1.537 1.00 0.00 C ATOM 225 O CYS A 19 -15.201 -0.222 -0.974 1.00 0.00 O ATOM 226 CB CYS A 19 -17.324 -0.161 0.691 1.00 0.00 C ATOM 227 SG CYS A 19 -17.918 -1.864 0.848 1.00 0.00 S ATOM 0 H CYS A 19 -19.555 0.329 -1.335 1.00 0.00 H new ATOM 0 HA CYS A 19 -17.640 1.432 -0.731 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.272 -0.111 0.973 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -17.869 0.484 1.380 1.00 0.00 H new ATOM 232 N LYS A 20 -16.341 -0.082 -2.832 1.00 0.00 N ATOM 233 CA LYS A 20 -15.129 -0.440 -3.625 1.00 0.00 C ATOM 234 C LYS A 20 -14.898 0.595 -4.724 1.00 0.00 C ATOM 235 O LYS A 20 -15.728 1.441 -4.978 1.00 0.00 O ATOM 236 CB LYS A 20 -15.305 -1.822 -4.256 1.00 0.00 C ATOM 237 CG LYS A 20 -15.281 -2.901 -3.169 1.00 0.00 C ATOM 238 CD LYS A 20 -14.377 -4.054 -3.611 1.00 0.00 C ATOM 239 CE LYS A 20 -12.952 -3.538 -3.819 1.00 0.00 C ATOM 240 NZ LYS A 20 -12.131 -3.846 -2.615 1.00 0.00 N ATOM 0 H LYS A 20 -17.188 0.088 -3.374 1.00 0.00 H new ATOM 0 HA LYS A 20 -14.267 -0.456 -2.958 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -16.248 -1.864 -4.801 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -14.510 -2.005 -4.979 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.918 -2.479 -2.232 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -16.291 -3.267 -2.984 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.383 -4.843 -2.859 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -14.755 -4.492 -4.535 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.511 -4.002 -4.701 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.966 -2.463 -3.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.172 -3.465 -2.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.567 -3.412 -1.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.080 -4.876 -2.484 1.00 0.00 H new ATOM 254 N LEU A 21 -13.771 0.535 -5.378 1.00 0.00 N ATOM 255 CA LEU A 21 -13.483 1.518 -6.458 1.00 0.00 C ATOM 256 C LEU A 21 -14.538 1.399 -7.560 1.00 0.00 C ATOM 257 O LEU A 21 -14.750 0.343 -8.121 1.00 0.00 O ATOM 258 CB LEU A 21 -12.099 1.239 -7.044 1.00 0.00 C ATOM 259 CG LEU A 21 -11.036 1.497 -5.977 1.00 0.00 C ATOM 260 CD1 LEU A 21 -10.088 0.301 -5.899 1.00 0.00 C ATOM 261 CD2 LEU A 21 -10.244 2.753 -6.343 1.00 0.00 C ATOM 0 H LEU A 21 -13.037 -0.153 -5.210 1.00 0.00 H new ATOM 0 HA LEU A 21 -13.508 2.526 -6.044 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -12.040 0.207 -7.390 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -11.923 1.877 -7.910 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.519 1.639 -5.010 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.330 0.486 -5.138 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -10.653 -0.594 -5.639 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.604 0.157 -6.865 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.485 2.939 -5.583 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.762 2.610 -7.310 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -10.920 3.606 -6.397 1.00 0.00 H new ATOM 273 N ARG A 22 -15.202 2.479 -7.873 1.00 0.00 N ATOM 274 CA ARG A 22 -16.244 2.435 -8.938 1.00 0.00 C ATOM 275 C ARG A 22 -15.600 2.575 -10.327 1.00 0.00 C ATOM 276 O ARG A 22 -15.943 1.840 -11.231 1.00 0.00 O ATOM 277 CB ARG A 22 -17.254 3.566 -8.724 1.00 0.00 C ATOM 278 CG ARG A 22 -18.553 3.231 -9.459 1.00 0.00 C ATOM 279 CD ARG A 22 -18.544 3.897 -10.837 1.00 0.00 C ATOM 280 NE ARG A 22 -19.701 3.404 -11.636 1.00 0.00 N ATOM 281 CZ ARG A 22 -19.526 3.036 -12.876 1.00 0.00 C ATOM 282 NH1 ARG A 22 -18.642 3.644 -13.619 1.00 0.00 N ATOM 283 NH2 ARG A 22 -20.237 2.060 -13.373 1.00 0.00 N ATOM 0 H ARG A 22 -15.067 3.391 -7.436 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.756 1.475 -8.883 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.449 3.698 -7.660 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -16.847 4.507 -9.093 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -18.655 2.151 -9.566 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -19.410 3.577 -8.881 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -18.598 4.980 -10.729 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -17.611 3.675 -11.354 1.00 0.00 H new ATOM 0 HE ARG A 22 -20.629 3.354 -11.215 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -18.088 4.407 -13.231 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -18.506 3.356 -14.588 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -20.929 1.586 -12.792 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -20.101 1.772 -14.342 1.00 0.00 H new ATOM 297 N PRO A 23 -14.692 3.516 -10.468 1.00 0.00 N ATOM 298 CA PRO A 23 -14.008 3.756 -11.752 1.00 0.00 C ATOM 299 C PRO A 23 -12.890 2.732 -11.965 1.00 0.00 C ATOM 300 O PRO A 23 -12.866 1.685 -11.348 1.00 0.00 O ATOM 301 CB PRO A 23 -13.432 5.165 -11.594 1.00 0.00 C ATOM 302 CG PRO A 23 -13.319 5.423 -10.073 1.00 0.00 C ATOM 303 CD PRO A 23 -14.260 4.421 -9.381 1.00 0.00 C ATOM 0 HA PRO A 23 -14.671 3.664 -12.613 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -12.457 5.242 -12.074 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -14.079 5.904 -12.066 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -12.292 5.287 -9.733 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -13.601 6.448 -9.833 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -13.747 3.875 -8.589 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -15.110 4.925 -8.922 1.00 0.00 H new ATOM 311 N GLY A 24 -11.962 3.027 -12.835 1.00 0.00 N ATOM 312 CA GLY A 24 -10.845 2.073 -13.088 1.00 0.00 C ATOM 313 C GLY A 24 -9.696 2.369 -12.123 1.00 0.00 C ATOM 314 O GLY A 24 -8.538 2.206 -12.452 1.00 0.00 O ATOM 0 H GLY A 24 -11.929 3.888 -13.381 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.191 1.048 -12.956 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -10.501 2.163 -14.119 1.00 0.00 H new ATOM 318 N ALA A 25 -10.006 2.804 -10.933 1.00 0.00 N ATOM 319 CA ALA A 25 -8.932 3.111 -9.948 1.00 0.00 C ATOM 320 C ALA A 25 -8.567 1.840 -9.175 1.00 0.00 C ATOM 321 O ALA A 25 -9.425 1.114 -8.714 1.00 0.00 O ATOM 322 CB ALA A 25 -9.431 4.183 -8.977 1.00 0.00 C ATOM 0 H ALA A 25 -10.957 2.960 -10.600 1.00 0.00 H new ATOM 0 HA ALA A 25 -8.048 3.477 -10.470 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.648 4.411 -8.254 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.687 5.086 -9.532 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -10.314 3.817 -8.453 1.00 0.00 H new ATOM 328 N GLN A 26 -7.298 1.560 -9.037 1.00 0.00 N ATOM 329 CA GLN A 26 -6.880 0.333 -8.303 1.00 0.00 C ATOM 330 C GLN A 26 -6.902 0.595 -6.797 1.00 0.00 C ATOM 331 O GLN A 26 -6.615 -0.278 -6.002 1.00 0.00 O ATOM 332 CB GLN A 26 -5.461 -0.049 -8.726 1.00 0.00 C ATOM 333 CG GLN A 26 -5.490 -1.412 -9.417 1.00 0.00 C ATOM 334 CD GLN A 26 -4.472 -1.433 -10.560 1.00 0.00 C ATOM 335 OE1 GLN A 26 -3.745 -2.393 -10.723 1.00 0.00 O ATOM 336 NE2 GLN A 26 -4.390 -0.409 -11.365 1.00 0.00 N ATOM 0 H GLN A 26 -6.534 2.129 -9.401 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.569 -0.478 -8.538 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.055 0.705 -9.400 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.806 -0.084 -7.855 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.261 -2.199 -8.699 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.489 -1.613 -9.803 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.000 0.397 -11.229 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.716 -0.415 -12.131 1.00 0.00 H new ATOM 345 N CYS A 27 -7.226 1.791 -6.395 1.00 0.00 N ATOM 346 CA CYS A 27 -7.248 2.098 -4.938 1.00 0.00 C ATOM 347 C CYS A 27 -7.866 3.477 -4.707 1.00 0.00 C ATOM 348 O CYS A 27 -7.729 4.374 -5.515 1.00 0.00 O ATOM 349 CB CYS A 27 -5.815 2.080 -4.416 1.00 0.00 C ATOM 350 SG CYS A 27 -4.827 3.256 -5.367 1.00 0.00 S ATOM 0 H CYS A 27 -7.476 2.567 -7.009 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.846 1.354 -4.411 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -5.797 2.342 -3.358 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.395 1.078 -4.504 1.00 0.00 H new ATOM 355 N GLY A 28 -8.543 3.655 -3.605 1.00 0.00 N ATOM 356 CA GLY A 28 -9.164 4.976 -3.316 1.00 0.00 C ATOM 357 C GLY A 28 -8.274 5.743 -2.348 1.00 0.00 C ATOM 358 O GLY A 28 -8.141 6.947 -2.429 1.00 0.00 O ATOM 0 H GLY A 28 -8.692 2.941 -2.892 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -9.291 5.542 -4.239 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -10.156 4.839 -2.887 1.00 0.00 H new ATOM 362 N GLU A 29 -7.664 5.053 -1.430 1.00 0.00 N ATOM 363 CA GLU A 29 -6.785 5.742 -0.456 1.00 0.00 C ATOM 364 C GLU A 29 -5.635 4.813 -0.055 1.00 0.00 C ATOM 365 O GLU A 29 -5.669 3.625 -0.306 1.00 0.00 O ATOM 366 CB GLU A 29 -7.613 6.119 0.770 1.00 0.00 C ATOM 367 CG GLU A 29 -7.876 4.875 1.620 1.00 0.00 C ATOM 368 CD GLU A 29 -6.781 4.738 2.678 1.00 0.00 C ATOM 369 OE1 GLU A 29 -6.286 5.759 3.127 1.00 0.00 O ATOM 370 OE2 GLU A 29 -6.455 3.614 3.023 1.00 0.00 O ATOM 0 H GLU A 29 -7.737 4.042 -1.313 1.00 0.00 H new ATOM 0 HA GLU A 29 -6.364 6.643 -0.902 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.086 6.869 1.360 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.558 6.565 0.459 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -8.852 4.949 2.099 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.898 3.988 0.987 1.00 0.00 H new ATOM 377 N GLY A 30 -4.615 5.343 0.567 1.00 0.00 N ATOM 378 CA GLY A 30 -3.469 4.485 0.982 1.00 0.00 C ATOM 379 C GLY A 30 -2.156 5.252 0.800 1.00 0.00 C ATOM 380 O GLY A 30 -2.075 6.193 0.035 1.00 0.00 O ATOM 0 H GLY A 30 -4.527 6.331 0.805 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.585 4.186 2.024 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.453 3.571 0.388 1.00 0.00 H new ATOM 384 N LEU A 31 -1.124 4.853 1.495 1.00 0.00 N ATOM 385 CA LEU A 31 0.185 5.554 1.363 1.00 0.00 C ATOM 386 C LEU A 31 0.755 5.311 -0.035 1.00 0.00 C ATOM 387 O LEU A 31 1.362 6.179 -0.629 1.00 0.00 O ATOM 388 CB LEU A 31 1.171 5.006 2.398 1.00 0.00 C ATOM 389 CG LEU A 31 0.832 5.566 3.777 1.00 0.00 C ATOM 390 CD1 LEU A 31 0.008 4.542 4.559 1.00 0.00 C ATOM 391 CD2 LEU A 31 2.125 5.866 4.536 1.00 0.00 C ATOM 0 H LEU A 31 -1.132 4.071 2.149 1.00 0.00 H new ATOM 0 HA LEU A 31 0.035 6.621 1.525 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.127 3.917 2.416 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.190 5.279 2.124 1.00 0.00 H new ATOM 0 HG LEU A 31 0.254 6.483 3.663 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -0.233 4.944 5.543 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.914 4.328 4.019 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.583 3.623 4.673 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.884 6.266 5.521 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.702 4.948 4.648 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.711 6.598 3.981 1.00 0.00 H new ATOM 403 N CYS A 32 0.574 4.131 -0.556 1.00 0.00 N ATOM 404 CA CYS A 32 1.117 3.824 -1.907 1.00 0.00 C ATOM 405 C CYS A 32 0.068 4.132 -2.976 1.00 0.00 C ATOM 406 O CYS A 32 0.365 4.166 -4.153 1.00 0.00 O ATOM 407 CB CYS A 32 1.490 2.344 -1.974 1.00 0.00 C ATOM 408 SG CYS A 32 2.366 2.016 -3.521 1.00 0.00 S ATOM 0 H CYS A 32 0.073 3.366 -0.105 1.00 0.00 H new ATOM 0 HA CYS A 32 2.000 4.438 -2.087 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.118 2.077 -1.124 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.593 1.728 -1.914 1.00 0.00 H new ATOM 413 N CYS A 33 -1.158 4.351 -2.587 1.00 0.00 N ATOM 414 CA CYS A 33 -2.205 4.648 -3.603 1.00 0.00 C ATOM 415 C CYS A 33 -1.985 6.050 -4.178 1.00 0.00 C ATOM 416 O CYS A 33 -2.349 7.044 -3.582 1.00 0.00 O ATOM 417 CB CYS A 33 -3.596 4.565 -2.966 1.00 0.00 C ATOM 418 SG CYS A 33 -4.838 4.918 -4.227 1.00 0.00 S ATOM 0 H CYS A 33 -1.478 4.337 -1.618 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.137 3.913 -4.405 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.759 3.573 -2.544 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.678 5.278 -2.146 1.00 0.00 H new ATOM 423 N GLU A 34 -1.395 6.132 -5.340 1.00 0.00 N ATOM 424 CA GLU A 34 -1.153 7.461 -5.967 1.00 0.00 C ATOM 425 C GLU A 34 -2.125 7.643 -7.131 1.00 0.00 C ATOM 426 O GLU A 34 -2.195 6.825 -8.028 1.00 0.00 O ATOM 427 CB GLU A 34 0.286 7.525 -6.486 1.00 0.00 C ATOM 428 CG GLU A 34 0.453 8.753 -7.383 1.00 0.00 C ATOM 429 CD GLU A 34 1.542 9.659 -6.808 1.00 0.00 C ATOM 430 OE1 GLU A 34 2.604 9.148 -6.490 1.00 0.00 O ATOM 431 OE2 GLU A 34 1.296 10.849 -6.692 1.00 0.00 O ATOM 0 H GLU A 34 -1.069 5.332 -5.883 1.00 0.00 H new ATOM 0 HA GLU A 34 -1.305 8.251 -5.232 1.00 0.00 H new ATOM 0 HB2 GLU A 34 0.983 7.575 -5.650 1.00 0.00 H new ATOM 0 HB3 GLU A 34 0.523 6.619 -7.044 1.00 0.00 H new ATOM 0 HG2 GLU A 34 0.718 8.445 -8.394 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -0.489 9.297 -7.452 1.00 0.00 H new ATOM 438 N GLN A 35 -2.888 8.700 -7.123 1.00 0.00 N ATOM 439 CA GLN A 35 -3.863 8.914 -8.228 1.00 0.00 C ATOM 440 C GLN A 35 -4.861 7.756 -8.232 1.00 0.00 C ATOM 441 O GLN A 35 -5.285 7.287 -9.268 1.00 0.00 O ATOM 442 CB GLN A 35 -3.120 8.954 -9.566 1.00 0.00 C ATOM 443 CG GLN A 35 -3.971 9.690 -10.602 1.00 0.00 C ATOM 444 CD GLN A 35 -3.368 11.069 -10.874 1.00 0.00 C ATOM 445 OE1 GLN A 35 -2.374 11.438 -10.279 1.00 0.00 O ATOM 446 NE2 GLN A 35 -3.932 11.853 -11.751 1.00 0.00 N ATOM 0 H GLN A 35 -2.879 9.422 -6.403 1.00 0.00 H new ATOM 0 HA GLN A 35 -4.389 9.858 -8.083 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -2.160 9.456 -9.446 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.909 7.940 -9.907 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -4.017 9.113 -11.526 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -4.994 9.794 -10.240 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -4.766 11.543 -12.250 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -3.539 12.776 -11.938 1.00 0.00 H new ATOM 455 N CYS A 36 -5.226 7.286 -7.071 1.00 0.00 N ATOM 456 CA CYS A 36 -6.185 6.150 -6.990 1.00 0.00 C ATOM 457 C CYS A 36 -5.586 4.936 -7.701 1.00 0.00 C ATOM 458 O CYS A 36 -6.295 4.116 -8.251 1.00 0.00 O ATOM 459 CB CYS A 36 -7.504 6.520 -7.666 1.00 0.00 C ATOM 460 SG CYS A 36 -8.603 7.318 -6.472 1.00 0.00 S ATOM 0 H CYS A 36 -4.900 7.642 -6.172 1.00 0.00 H new ATOM 0 HA CYS A 36 -6.373 5.920 -5.941 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -7.317 7.189 -8.506 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -7.979 5.626 -8.070 1.00 0.00 H new ATOM 465 N LYS A 37 -4.287 4.817 -7.701 1.00 0.00 N ATOM 466 CA LYS A 37 -3.648 3.658 -8.384 1.00 0.00 C ATOM 467 C LYS A 37 -2.572 3.057 -7.480 1.00 0.00 C ATOM 468 O LYS A 37 -2.032 3.718 -6.615 1.00 0.00 O ATOM 469 CB LYS A 37 -3.007 4.134 -9.690 1.00 0.00 C ATOM 470 CG LYS A 37 -3.195 3.069 -10.771 1.00 0.00 C ATOM 471 CD LYS A 37 -3.560 3.746 -12.094 1.00 0.00 C ATOM 472 CE LYS A 37 -3.963 2.682 -13.117 1.00 0.00 C ATOM 473 NZ LYS A 37 -4.084 3.310 -14.463 1.00 0.00 N ATOM 0 H LYS A 37 -3.642 5.471 -7.258 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.402 2.901 -8.598 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -3.460 5.073 -10.008 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -1.945 4.328 -9.537 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.280 2.488 -10.887 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -3.980 2.372 -10.478 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -4.380 4.448 -11.942 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.712 4.321 -12.466 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.220 1.885 -13.141 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.910 2.226 -12.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.358 2.588 -15.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.808 4.056 -14.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.170 3.725 -14.736 1.00 0.00 H new ATOM 487 N PHE A 38 -2.251 1.808 -7.678 1.00 0.00 N ATOM 488 CA PHE A 38 -1.205 1.163 -6.838 1.00 0.00 C ATOM 489 C PHE A 38 0.176 1.591 -7.335 1.00 0.00 C ATOM 490 O PHE A 38 0.592 1.224 -8.416 1.00 0.00 O ATOM 491 CB PHE A 38 -1.313 -0.359 -6.959 1.00 0.00 C ATOM 492 CG PHE A 38 -2.490 -0.867 -6.162 1.00 0.00 C ATOM 493 CD1 PHE A 38 -2.763 -0.347 -4.892 1.00 0.00 C ATOM 494 CD2 PHE A 38 -3.305 -1.871 -6.697 1.00 0.00 C ATOM 495 CE1 PHE A 38 -3.852 -0.831 -4.157 1.00 0.00 C ATOM 496 CE2 PHE A 38 -4.394 -2.354 -5.963 1.00 0.00 C ATOM 497 CZ PHE A 38 -4.668 -1.835 -4.693 1.00 0.00 C ATOM 0 H PHE A 38 -2.669 1.206 -8.387 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.344 1.464 -5.800 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.426 -0.640 -8.006 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -0.395 -0.825 -6.601 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.134 0.428 -4.479 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.093 -2.273 -7.677 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.063 -0.430 -3.177 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -5.023 -3.128 -6.377 1.00 0.00 H new ATOM 0 HZ PHE A 38 -5.508 -2.208 -4.126 1.00 0.00 H new ATOM 507 N SER A 39 0.901 2.348 -6.559 1.00 0.00 N ATOM 508 CA SER A 39 2.255 2.763 -7.013 1.00 0.00 C ATOM 509 C SER A 39 3.095 1.504 -7.229 1.00 0.00 C ATOM 510 O SER A 39 2.611 0.398 -7.090 1.00 0.00 O ATOM 511 CB SER A 39 2.919 3.645 -5.953 1.00 0.00 C ATOM 512 OG SER A 39 3.367 4.850 -6.560 1.00 0.00 O ATOM 0 H SER A 39 0.618 2.693 -5.642 1.00 0.00 H new ATOM 0 HA SER A 39 2.176 3.332 -7.939 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.212 3.868 -5.154 1.00 0.00 H new ATOM 0 HB3 SER A 39 3.759 3.119 -5.499 1.00 0.00 H new ATOM 0 HG SER A 39 3.341 5.577 -5.903 1.00 0.00 H new ATOM 518 N ARG A 40 4.345 1.652 -7.563 1.00 0.00 N ATOM 519 CA ARG A 40 5.194 0.449 -7.776 1.00 0.00 C ATOM 520 C ARG A 40 5.812 0.027 -6.442 1.00 0.00 C ATOM 521 O ARG A 40 5.903 0.808 -5.518 1.00 0.00 O ATOM 522 CB ARG A 40 6.308 0.777 -8.773 1.00 0.00 C ATOM 523 CG ARG A 40 5.868 0.374 -10.181 1.00 0.00 C ATOM 524 CD ARG A 40 5.926 1.593 -11.104 1.00 0.00 C ATOM 525 NE ARG A 40 4.824 1.511 -12.103 1.00 0.00 N ATOM 526 CZ ARG A 40 4.699 2.436 -13.015 1.00 0.00 C ATOM 527 NH1 ARG A 40 5.270 3.598 -12.849 1.00 0.00 N ATOM 528 NH2 ARG A 40 4.005 2.199 -14.093 1.00 0.00 N ATOM 0 H ARG A 40 4.813 2.548 -7.697 1.00 0.00 H new ATOM 0 HA ARG A 40 4.584 -0.363 -8.172 1.00 0.00 H new ATOM 0 HB2 ARG A 40 6.535 1.843 -8.743 1.00 0.00 H new ATOM 0 HB3 ARG A 40 7.221 0.248 -8.501 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.515 -0.416 -10.563 1.00 0.00 H new ATOM 0 HG3 ARG A 40 4.855 -0.028 -10.156 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.835 2.509 -10.521 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.890 1.633 -11.612 1.00 0.00 H new ATOM 0 HE ARG A 40 4.167 0.731 -12.074 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.814 3.783 -12.006 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.172 4.321 -13.562 1.00 0.00 H new ATOM 0 HH21 ARG A 40 3.560 1.291 -14.223 1.00 0.00 H new ATOM 0 HH22 ARG A 40 3.907 2.922 -14.806 1.00 0.00 H new ATOM 542 N ALA A 41 6.244 -1.199 -6.336 1.00 0.00 N ATOM 543 CA ALA A 41 6.860 -1.669 -5.063 1.00 0.00 C ATOM 544 C ALA A 41 8.198 -0.973 -4.878 1.00 0.00 C ATOM 545 O ALA A 41 8.718 -0.355 -5.785 1.00 0.00 O ATOM 546 CB ALA A 41 7.088 -3.180 -5.125 1.00 0.00 C ATOM 0 H ALA A 41 6.197 -1.897 -7.078 1.00 0.00 H new ATOM 0 HA ALA A 41 6.196 -1.438 -4.230 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.539 -3.519 -4.192 1.00 0.00 H new ATOM 0 HB2 ALA A 41 6.134 -3.686 -5.272 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.754 -3.414 -5.955 1.00 0.00 H new ATOM 552 N GLY A 42 8.754 -1.050 -3.707 1.00 0.00 N ATOM 553 CA GLY A 42 10.047 -0.371 -3.476 1.00 0.00 C ATOM 554 C GLY A 42 9.792 1.136 -3.486 1.00 0.00 C ATOM 555 O GLY A 42 10.673 1.923 -3.767 1.00 0.00 O ATOM 0 H GLY A 42 8.370 -1.551 -2.906 1.00 0.00 H new ATOM 0 HA2 GLY A 42 10.475 -0.680 -2.522 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.765 -0.642 -4.250 1.00 0.00 H new ATOM 559 N LYS A 43 8.580 1.544 -3.194 1.00 0.00 N ATOM 560 CA LYS A 43 8.281 3.015 -3.208 1.00 0.00 C ATOM 561 C LYS A 43 8.353 3.572 -1.781 1.00 0.00 C ATOM 562 O LYS A 43 7.722 3.066 -0.879 1.00 0.00 O ATOM 563 CB LYS A 43 6.886 3.261 -3.835 1.00 0.00 C ATOM 564 CG LYS A 43 5.992 4.111 -2.913 1.00 0.00 C ATOM 565 CD LYS A 43 6.472 5.564 -2.930 1.00 0.00 C ATOM 566 CE LYS A 43 5.643 6.366 -3.934 1.00 0.00 C ATOM 567 NZ LYS A 43 6.476 6.675 -5.130 1.00 0.00 N ATOM 0 H LYS A 43 7.797 0.937 -2.951 1.00 0.00 H new ATOM 0 HA LYS A 43 9.023 3.534 -3.815 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.002 3.764 -4.795 1.00 0.00 H new ATOM 0 HB3 LYS A 43 6.401 2.305 -4.032 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.955 4.056 -3.244 1.00 0.00 H new ATOM 0 HG3 LYS A 43 6.024 3.719 -1.896 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.379 6.000 -1.935 1.00 0.00 H new ATOM 0 HD3 LYS A 43 7.528 5.606 -3.199 1.00 0.00 H new ATOM 0 HE2 LYS A 43 4.760 5.798 -4.229 1.00 0.00 H new ATOM 0 HE3 LYS A 43 5.290 7.289 -3.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 5.913 7.220 -5.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.305 7.232 -4.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 6.792 5.788 -5.571 1.00 0.00 H new ATOM 581 N ILE A 44 9.104 4.621 -1.578 1.00 0.00 N ATOM 582 CA ILE A 44 9.204 5.203 -0.211 1.00 0.00 C ATOM 583 C ILE A 44 7.805 5.612 0.259 1.00 0.00 C ATOM 584 O ILE A 44 7.253 6.606 -0.169 1.00 0.00 O ATOM 585 CB ILE A 44 10.154 6.416 -0.241 1.00 0.00 C ATOM 586 CG1 ILE A 44 11.546 5.960 0.192 1.00 0.00 C ATOM 587 CG2 ILE A 44 9.675 7.515 0.718 1.00 0.00 C ATOM 588 CD1 ILE A 44 11.460 5.358 1.595 1.00 0.00 C ATOM 0 H ILE A 44 9.650 5.097 -2.296 1.00 0.00 H new ATOM 0 HA ILE A 44 9.607 4.469 0.487 1.00 0.00 H new ATOM 0 HB ILE A 44 10.173 6.820 -1.253 1.00 0.00 H new ATOM 0 HG12 ILE A 44 11.936 5.223 -0.510 1.00 0.00 H new ATOM 0 HG13 ILE A 44 12.237 6.803 0.186 1.00 0.00 H new ATOM 0 HG21 ILE A 44 10.363 8.359 0.677 1.00 0.00 H new ATOM 0 HG22 ILE A 44 8.678 7.845 0.425 1.00 0.00 H new ATOM 0 HG23 ILE A 44 9.643 7.122 1.734 1.00 0.00 H new ATOM 0 HD11 ILE A 44 12.450 5.030 1.911 1.00 0.00 H new ATOM 0 HD12 ILE A 44 11.087 6.109 2.291 1.00 0.00 H new ATOM 0 HD13 ILE A 44 10.781 4.505 1.584 1.00 0.00 H new ATOM 600 N CYS A 45 7.239 4.846 1.147 1.00 0.00 N ATOM 601 CA CYS A 45 5.880 5.167 1.666 1.00 0.00 C ATOM 602 C CYS A 45 5.973 5.492 3.153 1.00 0.00 C ATOM 603 O CYS A 45 5.090 6.097 3.726 1.00 0.00 O ATOM 604 CB CYS A 45 4.943 3.975 1.460 1.00 0.00 C ATOM 605 SG CYS A 45 5.872 2.422 1.560 1.00 0.00 S ATOM 0 H CYS A 45 7.662 4.005 1.539 1.00 0.00 H new ATOM 0 HA CYS A 45 5.483 6.026 1.125 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.157 3.986 2.215 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.453 4.052 0.489 1.00 0.00 H new ATOM 610 N ARG A 46 7.043 5.096 3.779 1.00 0.00 N ATOM 611 CA ARG A 46 7.202 5.385 5.234 1.00 0.00 C ATOM 612 C ARG A 46 8.676 5.278 5.624 1.00 0.00 C ATOM 613 O ARG A 46 9.527 4.988 4.806 1.00 0.00 O ATOM 614 CB ARG A 46 6.381 4.385 6.050 1.00 0.00 C ATOM 615 CG ARG A 46 5.846 5.072 7.308 1.00 0.00 C ATOM 616 CD ARG A 46 4.337 4.842 7.419 1.00 0.00 C ATOM 617 NE ARG A 46 3.783 5.707 8.499 1.00 0.00 N ATOM 618 CZ ARG A 46 4.032 6.989 8.502 1.00 0.00 C ATOM 619 NH1 ARG A 46 5.197 7.425 8.891 1.00 0.00 N ATOM 620 NH2 ARG A 46 3.114 7.833 8.115 1.00 0.00 N ATOM 0 H ARG A 46 7.815 4.585 3.350 1.00 0.00 H new ATOM 0 HA ARG A 46 6.848 6.395 5.440 1.00 0.00 H new ATOM 0 HB2 ARG A 46 5.554 4.003 5.452 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.998 3.529 6.324 1.00 0.00 H new ATOM 0 HG2 ARG A 46 6.350 4.678 8.191 1.00 0.00 H new ATOM 0 HG3 ARG A 46 6.059 6.140 7.269 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.852 5.071 6.470 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.133 3.794 7.637 1.00 0.00 H new ATOM 0 HE ARG A 46 3.209 5.297 9.236 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.914 6.765 9.193 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.392 8.426 8.894 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.203 7.491 7.810 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.308 8.834 8.117 1.00 0.00 H new ATOM 634 N ILE A 47 8.986 5.518 6.869 1.00 0.00 N ATOM 635 CA ILE A 47 10.407 5.439 7.313 1.00 0.00 C ATOM 636 C ILE A 47 10.557 4.317 8.342 1.00 0.00 C ATOM 637 O ILE A 47 9.633 3.573 8.603 1.00 0.00 O ATOM 638 CB ILE A 47 10.839 6.769 7.946 1.00 0.00 C ATOM 639 CG1 ILE A 47 9.835 7.876 7.598 1.00 0.00 C ATOM 640 CG2 ILE A 47 12.215 7.157 7.409 1.00 0.00 C ATOM 641 CD1 ILE A 47 8.738 7.925 8.664 1.00 0.00 C ATOM 0 H ILE A 47 8.317 5.765 7.598 1.00 0.00 H new ATOM 0 HA ILE A 47 11.038 5.235 6.448 1.00 0.00 H new ATOM 0 HB ILE A 47 10.877 6.650 9.029 1.00 0.00 H new ATOM 0 HG12 ILE A 47 10.344 8.838 7.541 1.00 0.00 H new ATOM 0 HG13 ILE A 47 9.396 7.689 6.618 1.00 0.00 H new ATOM 0 HG21 ILE A 47 12.527 8.101 7.855 1.00 0.00 H new ATOM 0 HG22 ILE A 47 12.937 6.380 7.662 1.00 0.00 H new ATOM 0 HG23 ILE A 47 12.165 7.267 6.326 1.00 0.00 H new ATOM 0 HD11 ILE A 47 8.025 8.711 8.416 1.00 0.00 H new ATOM 0 HD12 ILE A 47 8.222 6.965 8.700 1.00 0.00 H new ATOM 0 HD13 ILE A 47 9.185 8.133 9.636 1.00 0.00 H new ATOM 653 N ALA A 48 11.717 4.187 8.927 1.00 0.00 N ATOM 654 CA ALA A 48 11.925 3.111 9.936 1.00 0.00 C ATOM 655 C ALA A 48 12.478 3.713 11.228 1.00 0.00 C ATOM 656 O ALA A 48 13.336 4.574 11.205 1.00 0.00 O ATOM 657 CB ALA A 48 12.924 2.087 9.392 1.00 0.00 C ATOM 0 H ALA A 48 12.528 4.779 8.750 1.00 0.00 H new ATOM 0 HA ALA A 48 10.972 2.624 10.141 1.00 0.00 H new ATOM 0 HB1 ALA A 48 13.076 1.300 10.130 1.00 0.00 H new ATOM 0 HB2 ALA A 48 12.534 1.651 8.472 1.00 0.00 H new ATOM 0 HB3 ALA A 48 13.874 2.580 9.186 1.00 0.00 H new ATOM 663 N ARG A 49 12.004 3.259 12.356 1.00 0.00 N ATOM 664 CA ARG A 49 12.518 3.797 13.644 1.00 0.00 C ATOM 665 C ARG A 49 13.952 3.307 13.843 1.00 0.00 C ATOM 666 O ARG A 49 14.237 2.136 13.703 1.00 0.00 O ATOM 667 CB ARG A 49 11.647 3.297 14.801 1.00 0.00 C ATOM 668 CG ARG A 49 10.178 3.293 14.376 1.00 0.00 C ATOM 669 CD ARG A 49 9.291 3.172 15.619 1.00 0.00 C ATOM 670 NE ARG A 49 9.271 4.472 16.345 1.00 0.00 N ATOM 671 CZ ARG A 49 8.234 5.258 16.249 1.00 0.00 C ATOM 672 NH1 ARG A 49 7.218 5.096 17.051 1.00 0.00 N ATOM 673 NH2 ARG A 49 8.213 6.203 15.350 1.00 0.00 N ATOM 0 H ARG A 49 11.285 2.541 12.440 1.00 0.00 H new ATOM 0 HA ARG A 49 12.492 4.886 13.623 1.00 0.00 H new ATOM 0 HB2 ARG A 49 11.954 2.293 15.092 1.00 0.00 H new ATOM 0 HB3 ARG A 49 11.782 3.937 15.673 1.00 0.00 H new ATOM 0 HG2 ARG A 49 9.942 4.209 13.835 1.00 0.00 H new ATOM 0 HG3 ARG A 49 9.987 2.463 13.696 1.00 0.00 H new ATOM 0 HD2 ARG A 49 8.279 2.889 15.330 1.00 0.00 H new ATOM 0 HD3 ARG A 49 9.668 2.385 16.272 1.00 0.00 H new ATOM 0 HE ARG A 49 10.069 4.748 16.918 1.00 0.00 H new ATOM 0 HH11 ARG A 49 7.235 4.355 17.752 1.00 0.00 H new ATOM 0 HH12 ARG A 49 6.407 5.710 16.977 1.00 0.00 H new ATOM 0 HH21 ARG A 49 9.007 6.327 14.722 1.00 0.00 H new ATOM 0 HH22 ARG A 49 7.402 6.817 15.275 1.00 0.00 H new ATOM 687 N GLY A 50 14.858 4.189 14.156 1.00 0.00 N ATOM 688 CA GLY A 50 16.271 3.761 14.350 1.00 0.00 C ATOM 689 C GLY A 50 17.067 4.070 13.081 1.00 0.00 C ATOM 690 O GLY A 50 17.381 5.210 12.800 1.00 0.00 O ATOM 0 H GLY A 50 14.683 5.185 14.286 1.00 0.00 H new ATOM 0 HA2 GLY A 50 16.707 4.280 15.203 1.00 0.00 H new ATOM 0 HA3 GLY A 50 16.314 2.694 14.570 1.00 0.00 H new ATOM 694 N ASP A 51 17.393 3.070 12.308 1.00 0.00 N ATOM 695 CA ASP A 51 18.164 3.324 11.058 1.00 0.00 C ATOM 696 C ASP A 51 18.485 2.001 10.360 1.00 0.00 C ATOM 697 O ASP A 51 19.621 1.576 10.308 1.00 0.00 O ATOM 698 CB ASP A 51 19.467 4.043 11.405 1.00 0.00 C ATOM 699 CG ASP A 51 19.835 5.005 10.274 1.00 0.00 C ATOM 700 OD1 ASP A 51 19.192 4.945 9.239 1.00 0.00 O ATOM 701 OD2 ASP A 51 20.754 5.785 10.463 1.00 0.00 O ATOM 0 H ASP A 51 17.160 2.093 12.487 1.00 0.00 H new ATOM 0 HA ASP A 51 17.566 3.943 10.389 1.00 0.00 H new ATOM 0 HB2 ASP A 51 19.355 4.591 12.341 1.00 0.00 H new ATOM 0 HB3 ASP A 51 20.267 3.317 11.554 1.00 0.00 H new ATOM 706 N TRP A 52 17.496 1.354 9.809 1.00 0.00 N ATOM 707 CA TRP A 52 17.751 0.066 9.100 1.00 0.00 C ATOM 708 C TRP A 52 17.367 0.225 7.633 1.00 0.00 C ATOM 709 O TRP A 52 18.207 0.390 6.770 1.00 0.00 O ATOM 710 CB TRP A 52 16.925 -1.074 9.719 1.00 0.00 C ATOM 711 CG TRP A 52 16.136 -0.582 10.894 1.00 0.00 C ATOM 712 CD1 TRP A 52 14.927 0.016 10.822 1.00 0.00 C ATOM 713 CD2 TRP A 52 16.483 -0.639 12.307 1.00 0.00 C ATOM 714 NE1 TRP A 52 14.504 0.325 12.104 1.00 0.00 N ATOM 715 CE2 TRP A 52 15.430 -0.057 13.053 1.00 0.00 C ATOM 716 CE3 TRP A 52 17.595 -1.134 13.005 1.00 0.00 C ATOM 717 CZ2 TRP A 52 15.482 0.027 14.445 1.00 0.00 C ATOM 718 CZ3 TRP A 52 17.652 -1.050 14.406 1.00 0.00 C ATOM 719 CH2 TRP A 52 16.597 -0.471 15.125 1.00 0.00 C ATOM 0 H TRP A 52 16.523 1.660 9.818 1.00 0.00 H new ATOM 0 HA TRP A 52 18.808 -0.183 9.193 1.00 0.00 H new ATOM 0 HB2 TRP A 52 16.250 -1.488 8.970 1.00 0.00 H new ATOM 0 HB3 TRP A 52 17.588 -1.881 10.032 1.00 0.00 H new ATOM 0 HD1 TRP A 52 14.380 0.220 9.913 1.00 0.00 H new ATOM 0 HE1 TRP A 52 13.617 0.779 12.320 1.00 0.00 H new ATOM 0 HE3 TRP A 52 18.413 -1.583 12.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 14.666 0.474 14.993 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 18.514 -1.434 14.932 1.00 0.00 H new ATOM 0 HH2 TRP A 52 16.646 -0.410 16.202 1.00 0.00 H new ATOM 730 N ASN A 53 16.100 0.182 7.350 1.00 0.00 N ATOM 731 CA ASN A 53 15.642 0.335 5.941 1.00 0.00 C ATOM 732 C ASN A 53 14.337 1.134 5.916 1.00 0.00 C ATOM 733 O ASN A 53 13.502 1.005 6.790 1.00 0.00 O ATOM 734 CB ASN A 53 15.407 -1.045 5.325 1.00 0.00 C ATOM 735 CG ASN A 53 16.185 -1.158 4.012 1.00 0.00 C ATOM 736 OD1 ASN A 53 15.838 -0.528 3.032 1.00 0.00 O ATOM 737 ND2 ASN A 53 17.227 -1.940 3.950 1.00 0.00 N ATOM 0 H ASN A 53 15.356 0.047 8.035 1.00 0.00 H new ATOM 0 HA ASN A 53 16.404 0.862 5.366 1.00 0.00 H new ATOM 0 HB2 ASN A 53 15.727 -1.823 6.018 1.00 0.00 H new ATOM 0 HB3 ASN A 53 14.343 -1.198 5.144 1.00 0.00 H new ATOM 0 HD21 ASN A 53 17.751 -2.023 3.079 1.00 0.00 H new ATOM 0 HD22 ASN A 53 17.518 -2.468 4.773 1.00 0.00 H new ATOM 744 N ASP A 54 14.155 1.959 4.922 1.00 0.00 N ATOM 745 CA ASP A 54 12.905 2.767 4.841 1.00 0.00 C ATOM 746 C ASP A 54 11.760 1.892 4.327 1.00 0.00 C ATOM 747 O ASP A 54 11.973 0.915 3.636 1.00 0.00 O ATOM 748 CB ASP A 54 13.121 3.939 3.882 1.00 0.00 C ATOM 749 CG ASP A 54 13.999 4.995 4.556 1.00 0.00 C ATOM 750 OD1 ASP A 54 14.518 4.713 5.623 1.00 0.00 O ATOM 751 OD2 ASP A 54 14.136 6.069 3.993 1.00 0.00 O ATOM 0 H ASP A 54 14.818 2.109 4.162 1.00 0.00 H new ATOM 0 HA ASP A 54 12.653 3.146 5.831 1.00 0.00 H new ATOM 0 HB2 ASP A 54 13.594 3.589 2.964 1.00 0.00 H new ATOM 0 HB3 ASP A 54 12.162 4.374 3.601 1.00 0.00 H new ATOM 756 N ASP A 55 10.543 2.237 4.656 1.00 0.00 N ATOM 757 CA ASP A 55 9.385 1.428 4.181 1.00 0.00 C ATOM 758 C ASP A 55 9.190 1.659 2.682 1.00 0.00 C ATOM 759 O ASP A 55 9.204 2.780 2.212 1.00 0.00 O ATOM 760 CB ASP A 55 8.122 1.856 4.932 1.00 0.00 C ATOM 761 CG ASP A 55 8.294 1.572 6.425 1.00 0.00 C ATOM 762 OD1 ASP A 55 9.427 1.438 6.857 1.00 0.00 O ATOM 763 OD2 ASP A 55 7.289 1.493 7.112 1.00 0.00 O ATOM 0 H ASP A 55 10.302 3.043 5.232 1.00 0.00 H new ATOM 0 HA ASP A 55 9.576 0.371 4.366 1.00 0.00 H new ATOM 0 HB2 ASP A 55 7.934 2.918 4.772 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.257 1.317 4.546 1.00 0.00 H new ATOM 768 N ARG A 56 9.012 0.611 1.924 1.00 0.00 N ATOM 769 CA ARG A 56 8.824 0.786 0.457 1.00 0.00 C ATOM 770 C ARG A 56 7.482 0.188 0.026 1.00 0.00 C ATOM 771 O ARG A 56 7.044 -0.819 0.547 1.00 0.00 O ATOM 772 CB ARG A 56 9.957 0.087 -0.291 1.00 0.00 C ATOM 773 CG ARG A 56 11.255 0.208 0.509 1.00 0.00 C ATOM 774 CD ARG A 56 12.374 0.706 -0.411 1.00 0.00 C ATOM 775 NE ARG A 56 13.623 0.891 0.379 1.00 0.00 N ATOM 776 CZ ARG A 56 14.686 1.393 -0.189 1.00 0.00 C ATOM 777 NH1 ARG A 56 14.575 2.414 -0.995 1.00 0.00 N ATOM 778 NH2 ARG A 56 15.860 0.876 0.051 1.00 0.00 N ATOM 0 H ARG A 56 8.989 -0.353 2.256 1.00 0.00 H new ATOM 0 HA ARG A 56 8.833 1.850 0.222 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.710 -0.963 -0.445 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.084 0.533 -1.278 1.00 0.00 H new ATOM 0 HG2 ARG A 56 11.119 0.898 1.342 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.523 -0.758 0.936 1.00 0.00 H new ATOM 0 HD2 ARG A 56 12.543 -0.010 -1.216 1.00 0.00 H new ATOM 0 HD3 ARG A 56 12.084 1.647 -0.877 1.00 0.00 H new ATOM 0 HE ARG A 56 13.648 0.626 1.364 1.00 0.00 H new ATOM 0 HH11 ARG A 56 13.658 2.820 -1.181 1.00 0.00 H new ATOM 0 HH12 ARG A 56 15.406 2.806 -1.439 1.00 0.00 H new ATOM 0 HH21 ARG A 56 15.947 0.080 0.682 1.00 0.00 H new ATOM 0 HH22 ARG A 56 16.690 1.268 -0.393 1.00 0.00 H new ATOM 792 N CYS A 57 6.826 0.798 -0.927 1.00 0.00 N ATOM 793 CA CYS A 57 5.517 0.257 -1.390 1.00 0.00 C ATOM 794 C CYS A 57 5.679 -1.212 -1.723 1.00 0.00 C ATOM 795 O CYS A 57 6.716 -1.624 -2.210 1.00 0.00 O ATOM 796 CB CYS A 57 5.067 0.966 -2.662 1.00 0.00 C ATOM 797 SG CYS A 57 3.434 0.349 -3.137 1.00 0.00 S ATOM 0 H CYS A 57 7.140 1.644 -1.402 1.00 0.00 H new ATOM 0 HA CYS A 57 4.783 0.408 -0.599 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.029 2.043 -2.499 1.00 0.00 H new ATOM 0 HB3 CYS A 57 5.784 0.790 -3.464 1.00 0.00 H new ATOM 802 N THR A 58 4.650 -1.987 -1.481 1.00 0.00 N ATOM 803 CA THR A 58 4.696 -3.444 -1.785 1.00 0.00 C ATOM 804 C THR A 58 4.657 -3.657 -3.300 1.00 0.00 C ATOM 805 O THR A 58 5.325 -4.520 -3.832 1.00 0.00 O ATOM 806 CB THR A 58 3.484 -4.128 -1.150 1.00 0.00 C ATOM 807 OG1 THR A 58 2.782 -3.191 -0.345 1.00 0.00 O ATOM 808 CG2 THR A 58 3.953 -5.298 -0.283 1.00 0.00 C ATOM 0 H THR A 58 3.770 -1.663 -1.080 1.00 0.00 H new ATOM 0 HA THR A 58 5.616 -3.869 -1.383 1.00 0.00 H new ATOM 0 HB THR A 58 2.824 -4.501 -1.933 1.00 0.00 H new ATOM 0 HG1 THR A 58 2.138 -2.702 -0.899 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.089 -5.785 0.169 1.00 0.00 H new ATOM 0 HG22 THR A 58 4.492 -6.016 -0.901 1.00 0.00 H new ATOM 0 HG23 THR A 58 4.613 -4.928 0.502 1.00 0.00 H new ATOM 816 N GLY A 59 3.874 -2.878 -3.998 1.00 0.00 N ATOM 817 CA GLY A 59 3.789 -3.040 -5.478 1.00 0.00 C ATOM 818 C GLY A 59 2.353 -3.385 -5.873 1.00 0.00 C ATOM 819 O GLY A 59 1.908 -3.084 -6.963 1.00 0.00 O ATOM 0 H GLY A 59 3.291 -2.138 -3.608 1.00 0.00 H new ATOM 0 HA2 GLY A 59 4.103 -2.121 -5.973 1.00 0.00 H new ATOM 0 HA3 GLY A 59 4.467 -3.827 -5.808 1.00 0.00 H new ATOM 823 N GLN A 60 1.626 -4.020 -4.996 1.00 0.00 N ATOM 824 CA GLN A 60 0.222 -4.390 -5.319 1.00 0.00 C ATOM 825 C GLN A 60 -0.705 -3.903 -4.204 1.00 0.00 C ATOM 826 O GLN A 60 -1.911 -4.023 -4.294 1.00 0.00 O ATOM 827 CB GLN A 60 0.113 -5.912 -5.436 1.00 0.00 C ATOM 828 CG GLN A 60 0.480 -6.348 -6.856 1.00 0.00 C ATOM 829 CD GLN A 60 -0.401 -7.526 -7.272 1.00 0.00 C ATOM 830 OE1 GLN A 60 -0.612 -7.758 -8.447 1.00 0.00 O ATOM 831 NE2 GLN A 60 -0.930 -8.287 -6.352 1.00 0.00 N ATOM 0 H GLN A 60 1.945 -4.299 -4.068 1.00 0.00 H new ATOM 0 HA GLN A 60 -0.067 -3.926 -6.262 1.00 0.00 H new ATOM 0 HB2 GLN A 60 0.777 -6.390 -4.716 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -0.901 -6.233 -5.197 1.00 0.00 H new ATOM 0 HG2 GLN A 60 0.346 -5.517 -7.549 1.00 0.00 H new ATOM 0 HG3 GLN A 60 1.531 -6.633 -6.900 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -0.754 -8.093 -5.366 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -1.520 -9.075 -6.619 1.00 0.00 H new ATOM 840 N SER A 61 -0.159 -3.362 -3.148 1.00 0.00 N ATOM 841 CA SER A 61 -1.027 -2.882 -2.035 1.00 0.00 C ATOM 842 C SER A 61 -0.943 -1.359 -1.925 1.00 0.00 C ATOM 843 O SER A 61 0.124 -0.780 -1.987 1.00 0.00 O ATOM 844 CB SER A 61 -0.566 -3.516 -0.724 1.00 0.00 C ATOM 845 OG SER A 61 -1.700 -3.968 0.003 1.00 0.00 O ATOM 0 H SER A 61 0.843 -3.232 -3.008 1.00 0.00 H new ATOM 0 HA SER A 61 -2.060 -3.167 -2.237 1.00 0.00 H new ATOM 0 HB2 SER A 61 0.106 -4.350 -0.927 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.006 -2.791 -0.133 1.00 0.00 H new ATOM 0 HG SER A 61 -1.408 -4.377 0.844 1.00 0.00 H new ATOM 851 N ALA A 62 -2.061 -0.704 -1.756 1.00 0.00 N ATOM 852 CA ALA A 62 -2.045 0.781 -1.636 1.00 0.00 C ATOM 853 C ALA A 62 -1.471 1.170 -0.275 1.00 0.00 C ATOM 854 O ALA A 62 -0.840 2.198 -0.127 1.00 0.00 O ATOM 855 CB ALA A 62 -3.471 1.324 -1.762 1.00 0.00 C ATOM 0 H ALA A 62 -2.984 -1.134 -1.696 1.00 0.00 H new ATOM 0 HA ALA A 62 -1.428 1.203 -2.429 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -3.456 2.410 -1.674 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -3.882 1.044 -2.732 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.091 0.904 -0.970 1.00 0.00 H new ATOM 861 N ASP A 63 -1.676 0.352 0.721 1.00 0.00 N ATOM 862 CA ASP A 63 -1.129 0.674 2.067 1.00 0.00 C ATOM 863 C ASP A 63 0.354 0.312 2.090 1.00 0.00 C ATOM 864 O ASP A 63 0.808 -0.520 1.331 1.00 0.00 O ATOM 865 CB ASP A 63 -1.875 -0.131 3.133 1.00 0.00 C ATOM 866 CG ASP A 63 -2.666 0.822 4.031 1.00 0.00 C ATOM 867 OD1 ASP A 63 -2.045 1.514 4.822 1.00 0.00 O ATOM 868 OD2 ASP A 63 -3.881 0.846 3.912 1.00 0.00 O ATOM 0 H ASP A 63 -2.197 -0.523 0.660 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.255 1.736 2.276 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -2.549 -0.845 2.659 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.168 -0.707 3.730 1.00 0.00 H new ATOM 873 N CYS A 64 1.118 0.934 2.942 1.00 0.00 N ATOM 874 CA CYS A 64 2.571 0.620 2.987 1.00 0.00 C ATOM 875 C CYS A 64 2.869 -0.329 4.147 1.00 0.00 C ATOM 876 O CYS A 64 2.662 0.006 5.296 1.00 0.00 O ATOM 877 CB CYS A 64 3.367 1.918 3.135 1.00 0.00 C ATOM 878 SG CYS A 64 5.130 1.528 3.206 1.00 0.00 S ATOM 0 H CYS A 64 0.802 1.642 3.605 1.00 0.00 H new ATOM 0 HA CYS A 64 2.865 0.128 2.060 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.163 2.582 2.295 1.00 0.00 H new ATOM 0 HB3 CYS A 64 3.062 2.445 4.039 1.00 0.00 H new ATOM 883 N PRO A 65 3.344 -1.500 3.795 1.00 0.00 N ATOM 884 CA PRO A 65 3.679 -2.549 4.767 1.00 0.00 C ATOM 885 C PRO A 65 5.034 -2.275 5.430 1.00 0.00 C ATOM 886 O PRO A 65 5.581 -1.196 5.330 1.00 0.00 O ATOM 887 CB PRO A 65 3.748 -3.812 3.910 1.00 0.00 C ATOM 888 CG PRO A 65 4.004 -3.360 2.458 1.00 0.00 C ATOM 889 CD PRO A 65 3.589 -1.888 2.385 1.00 0.00 C ATOM 0 HA PRO A 65 2.957 -2.617 5.581 1.00 0.00 H new ATOM 0 HB2 PRO A 65 4.546 -4.469 4.255 1.00 0.00 H new ATOM 0 HB3 PRO A 65 2.818 -4.376 3.980 1.00 0.00 H new ATOM 0 HG2 PRO A 65 5.054 -3.481 2.193 1.00 0.00 H new ATOM 0 HG3 PRO A 65 3.427 -3.962 1.756 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.372 -1.277 1.936 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.694 -1.758 1.776 1.00 0.00 H new ATOM 897 N ARG A 66 5.576 -3.255 6.104 1.00 0.00 N ATOM 898 CA ARG A 66 6.895 -3.071 6.775 1.00 0.00 C ATOM 899 C ARG A 66 7.990 -3.713 5.922 1.00 0.00 C ATOM 900 O ARG A 66 7.940 -4.888 5.615 1.00 0.00 O ATOM 901 CB ARG A 66 6.865 -3.745 8.150 1.00 0.00 C ATOM 902 CG ARG A 66 7.809 -3.008 9.104 1.00 0.00 C ATOM 903 CD ARG A 66 7.174 -1.684 9.532 1.00 0.00 C ATOM 904 NE ARG A 66 5.710 -1.875 9.726 1.00 0.00 N ATOM 905 CZ ARG A 66 5.260 -2.393 10.836 1.00 0.00 C ATOM 906 NH1 ARG A 66 5.660 -1.923 11.986 1.00 0.00 N ATOM 907 NH2 ARG A 66 4.408 -3.380 10.797 1.00 0.00 N ATOM 0 H ARG A 66 5.159 -4.179 6.219 1.00 0.00 H new ATOM 0 HA ARG A 66 7.099 -2.007 6.894 1.00 0.00 H new ATOM 0 HB2 ARG A 66 5.850 -3.737 8.548 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.164 -4.789 8.061 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.013 -3.625 9.979 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.765 -2.823 8.615 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.631 -1.331 10.457 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.355 -0.920 8.775 1.00 0.00 H new ATOM 0 HE ARG A 66 5.058 -1.601 8.991 1.00 0.00 H new ATOM 0 HH11 ARG A 66 6.325 -1.150 12.018 1.00 0.00 H new ATOM 0 HH12 ARG A 66 5.308 -2.329 12.853 1.00 0.00 H new ATOM 0 HH21 ARG A 66 4.093 -3.747 9.899 1.00 0.00 H new ATOM 0 HH22 ARG A 66 4.056 -3.785 11.665 1.00 0.00 H new ATOM 921 N ASN A 67 8.977 -2.954 5.531 1.00 0.00 N ATOM 922 CA ASN A 67 10.068 -3.528 4.692 1.00 0.00 C ATOM 923 C ASN A 67 11.426 -3.272 5.353 1.00 0.00 C ATOM 924 O ASN A 67 12.419 -3.876 4.998 1.00 0.00 O ATOM 925 CB ASN A 67 10.046 -2.873 3.310 1.00 0.00 C ATOM 926 CG ASN A 67 9.058 -3.613 2.406 1.00 0.00 C ATOM 927 OD1 ASN A 67 9.457 -4.351 1.526 1.00 0.00 O ATOM 928 ND2 ASN A 67 7.776 -3.445 2.584 1.00 0.00 N ATOM 0 H ASN A 67 9.075 -1.964 5.755 1.00 0.00 H new ATOM 0 HA ASN A 67 9.914 -4.602 4.593 1.00 0.00 H new ATOM 0 HB2 ASN A 67 9.759 -1.825 3.398 1.00 0.00 H new ATOM 0 HB3 ASN A 67 11.043 -2.895 2.870 1.00 0.00 H new ATOM 0 HD21 ASN A 67 7.110 -3.933 1.985 1.00 0.00 H new ATOM 0 HD22 ASN A 67 7.440 -2.826 3.322 1.00 0.00 H new ATOM 935 N GLY A 68 11.484 -2.382 6.306 1.00 0.00 N ATOM 936 CA GLY A 68 12.786 -2.095 6.972 1.00 0.00 C ATOM 937 C GLY A 68 12.646 -2.285 8.484 1.00 0.00 C ATOM 938 O GLY A 68 13.514 -1.913 9.247 1.00 0.00 O ATOM 0 H GLY A 68 10.690 -1.843 6.651 1.00 0.00 H new ATOM 0 HA2 GLY A 68 13.558 -2.758 6.583 1.00 0.00 H new ATOM 0 HA3 GLY A 68 13.101 -1.075 6.752 1.00 0.00 H new ATOM 942 N LEU A 69 11.561 -2.861 8.924 1.00 0.00 N ATOM 943 CA LEU A 69 11.374 -3.071 10.387 1.00 0.00 C ATOM 944 C LEU A 69 11.145 -4.557 10.668 1.00 0.00 C ATOM 945 O LEU A 69 11.430 -5.405 9.846 1.00 0.00 O ATOM 946 CB LEU A 69 10.164 -2.269 10.870 1.00 0.00 C ATOM 947 CG LEU A 69 10.633 -1.142 11.791 1.00 0.00 C ATOM 948 CD1 LEU A 69 11.303 -1.740 13.030 1.00 0.00 C ATOM 949 CD2 LEU A 69 11.639 -0.266 11.042 1.00 0.00 C ATOM 0 H LEU A 69 10.798 -3.194 8.335 1.00 0.00 H new ATOM 0 HA LEU A 69 12.266 -2.736 10.915 1.00 0.00 H new ATOM 0 HB2 LEU A 69 9.625 -1.856 10.018 1.00 0.00 H new ATOM 0 HB3 LEU A 69 9.470 -2.921 11.400 1.00 0.00 H new ATOM 0 HG LEU A 69 9.778 -0.540 12.097 1.00 0.00 H new ATOM 0 HD11 LEU A 69 11.637 -0.937 13.686 1.00 0.00 H new ATOM 0 HD12 LEU A 69 10.589 -2.370 13.561 1.00 0.00 H new ATOM 0 HD13 LEU A 69 12.160 -2.340 12.726 1.00 0.00 H new ATOM 0 HD21 LEU A 69 11.977 0.539 11.694 1.00 0.00 H new ATOM 0 HD22 LEU A 69 12.494 -0.871 10.740 1.00 0.00 H new ATOM 0 HD23 LEU A 69 11.164 0.159 10.157 1.00 0.00 H new ATOM 961 N TYR A 70 10.631 -4.877 11.823 1.00 0.00 N ATOM 962 CA TYR A 70 10.381 -6.308 12.161 1.00 0.00 C ATOM 963 C TYR A 70 8.897 -6.504 12.481 1.00 0.00 C ATOM 964 O TYR A 70 8.273 -5.672 13.108 1.00 0.00 O ATOM 965 CB TYR A 70 11.225 -6.718 13.376 1.00 0.00 C ATOM 966 CG TYR A 70 11.643 -5.494 14.159 1.00 0.00 C ATOM 967 CD1 TYR A 70 10.697 -4.782 14.907 1.00 0.00 C ATOM 968 CD2 TYR A 70 12.978 -5.071 14.135 1.00 0.00 C ATOM 969 CE1 TYR A 70 11.086 -3.647 15.630 1.00 0.00 C ATOM 970 CE2 TYR A 70 13.367 -3.936 14.857 1.00 0.00 C ATOM 971 CZ TYR A 70 12.420 -3.224 15.604 1.00 0.00 C ATOM 972 OH TYR A 70 12.805 -2.105 16.316 1.00 0.00 O ATOM 0 H TYR A 70 10.373 -4.209 12.549 1.00 0.00 H new ATOM 0 HA TYR A 70 10.658 -6.929 11.309 1.00 0.00 H new ATOM 0 HB2 TYR A 70 10.652 -7.390 14.016 1.00 0.00 H new ATOM 0 HB3 TYR A 70 12.107 -7.267 13.047 1.00 0.00 H new ATOM 0 HD1 TYR A 70 9.668 -5.108 14.926 1.00 0.00 H new ATOM 0 HD2 TYR A 70 13.708 -5.621 13.559 1.00 0.00 H new ATOM 0 HE1 TYR A 70 10.357 -3.098 16.207 1.00 0.00 H new ATOM 0 HE2 TYR A 70 14.396 -3.610 14.838 1.00 0.00 H new ATOM 0 HH TYR A 70 13.765 -1.951 16.190 1.00 0.00 H new ATOM 982 N GLY A 71 8.327 -7.597 12.053 1.00 0.00 N ATOM 983 CA GLY A 71 6.884 -7.843 12.331 1.00 0.00 C ATOM 984 C GLY A 71 6.326 -8.828 11.303 1.00 0.00 C ATOM 985 O GLY A 71 5.282 -9.402 11.567 1.00 0.00 O ATOM 986 OXT GLY A 71 6.951 -8.991 10.268 1.00 0.00 O ATOM 0 H GLY A 71 8.798 -8.330 11.523 1.00 0.00 H new ATOM 0 HA2 GLY A 71 6.760 -8.242 13.338 1.00 0.00 H new ATOM 0 HA3 GLY A 71 6.330 -6.905 12.290 1.00 0.00 H new TER 990 GLY A 71