USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=20 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 Set 1.1: A 55 GLN :FLIP amide:sc= -0.783 F(o=-3.5,f=-0.51) USER MOD Set 1.2: A 61 SER OG : rot -50:sc= 0.275 USER MOD Set 2.1: A 5 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 58 ASN : amide:sc= -3.43 K(o=-3.4,f=-5.9!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0754 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.082) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0767) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -21:sc= 0.6 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS :FLIP no HD1:sc= -6.14! C(o=-6.8!,f=-6.1!) 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 USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc= -0.102 K(o=-0.1,f=-0.89) USER MOD Single : A 59 GLN : amide:sc= -0.0242 K(o=-0.024,f=-0.94) USER MOD Single : A 63 ASN : amide:sc= -0.0104 K(o=-0.01,f=-1.1) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 30:sc= 0.208 USER MOD Single : A 68 SER OG : rot 180:sc= -0.264 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 -9.597 15.171 -23.521 1.00 0.00 N ATOM 2 CA GLY A 1 -10.297 13.916 -23.313 1.00 0.00 C ATOM 3 C GLY A 1 -10.268 13.469 -21.865 1.00 0.00 C ATOM 4 O GLY A 1 -10.783 14.159 -20.985 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.646 15.433 -24.526 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.042 15.916 -22.947 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.602 15.064 -23.239 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.332 14.023 -23.636 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.846 13.144 -23.937 1.00 0.00 H new ATOM 8 N SER A 2 -9.667 12.310 -21.617 1.00 0.00 N ATOM 9 CA SER A 2 -9.579 11.768 -20.266 1.00 0.00 C ATOM 10 C SER A 2 -9.198 12.858 -19.268 1.00 0.00 C ATOM 11 O SER A 2 -8.018 13.149 -19.070 1.00 0.00 O ATOM 12 CB SER A 2 -8.554 10.633 -20.215 1.00 0.00 C ATOM 13 OG SER A 2 -8.359 10.182 -18.886 1.00 0.00 O ATOM 0 H SER A 2 -9.234 11.728 -22.334 1.00 0.00 H new ATOM 0 HA SER A 2 -10.559 11.376 -19.993 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.892 9.805 -20.838 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.606 10.976 -20.629 1.00 0.00 H new ATOM 0 HG SER A 2 -7.701 9.456 -18.880 1.00 0.00 H new ATOM 19 N SER A 3 -10.206 13.457 -18.642 1.00 0.00 N ATOM 20 CA SER A 3 -9.978 14.517 -17.667 1.00 0.00 C ATOM 21 C SER A 3 -9.667 13.933 -16.293 1.00 0.00 C ATOM 22 O SER A 3 -8.893 14.503 -15.524 1.00 0.00 O ATOM 23 CB SER A 3 -11.203 15.430 -17.580 1.00 0.00 C ATOM 24 OG SER A 3 -12.402 14.693 -17.744 1.00 0.00 O ATOM 0 H SER A 3 -11.188 13.226 -18.793 1.00 0.00 H new ATOM 0 HA SER A 3 -9.120 15.102 -17.997 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.214 15.938 -16.616 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.140 16.202 -18.346 1.00 0.00 H new ATOM 0 HG SER A 3 -13.170 15.299 -17.683 1.00 0.00 H new ATOM 30 N GLY A 4 -10.276 12.791 -15.990 1.00 0.00 N ATOM 31 CA GLY A 4 -10.052 12.148 -14.708 1.00 0.00 C ATOM 32 C GLY A 4 -9.011 11.048 -14.785 1.00 0.00 C ATOM 33 O GLY A 4 -7.829 11.317 -15.002 1.00 0.00 O ATOM 0 H GLY A 4 -10.921 12.299 -16.609 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.734 12.895 -13.981 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.991 11.730 -14.345 1.00 0.00 H new ATOM 37 N SER A 5 -9.449 9.807 -14.606 1.00 0.00 N ATOM 38 CA SER A 5 -8.546 8.663 -14.650 1.00 0.00 C ATOM 39 C SER A 5 -9.261 7.426 -15.186 1.00 0.00 C ATOM 40 O SER A 5 -10.392 7.132 -14.797 1.00 0.00 O ATOM 41 CB SER A 5 -7.982 8.377 -13.257 1.00 0.00 C ATOM 42 OG SER A 5 -8.917 8.717 -12.249 1.00 0.00 O ATOM 0 H SER A 5 -10.425 9.567 -14.429 1.00 0.00 H new ATOM 0 HA SER A 5 -7.724 8.906 -15.324 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.723 7.321 -13.176 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.062 8.943 -13.110 1.00 0.00 H new ATOM 0 HG SER A 5 -8.533 8.523 -11.368 1.00 0.00 H new ATOM 48 N SER A 6 -8.593 6.705 -16.080 1.00 0.00 N ATOM 49 CA SER A 6 -9.165 5.502 -16.673 1.00 0.00 C ATOM 50 C SER A 6 -9.971 4.718 -15.641 1.00 0.00 C ATOM 51 O SER A 6 -9.410 3.996 -14.817 1.00 0.00 O ATOM 52 CB SER A 6 -8.059 4.617 -17.252 1.00 0.00 C ATOM 53 OG SER A 6 -8.563 3.343 -17.615 1.00 0.00 O ATOM 0 H SER A 6 -7.655 6.933 -16.410 1.00 0.00 H new ATOM 0 HA SER A 6 -9.835 5.807 -17.477 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.622 5.101 -18.125 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.261 4.500 -16.519 1.00 0.00 H new ATOM 0 HG SER A 6 -7.837 2.797 -17.984 1.00 0.00 H new ATOM 59 N GLY A 7 -11.291 4.867 -15.693 1.00 0.00 N ATOM 60 CA GLY A 7 -12.154 4.168 -14.758 1.00 0.00 C ATOM 61 C GLY A 7 -13.162 5.088 -14.100 1.00 0.00 C ATOM 62 O GLY A 7 -13.199 6.284 -14.388 1.00 0.00 O ATOM 0 H GLY A 7 -11.778 5.459 -16.366 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.682 3.371 -15.282 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.543 3.694 -13.989 1.00 0.00 H new ATOM 66 N GLU A 8 -13.982 4.530 -13.216 1.00 0.00 N ATOM 67 CA GLU A 8 -14.997 5.310 -12.517 1.00 0.00 C ATOM 68 C GLU A 8 -14.598 5.545 -11.063 1.00 0.00 C ATOM 69 O GLU A 8 -13.576 5.038 -10.600 1.00 0.00 O ATOM 70 CB GLU A 8 -16.350 4.597 -12.577 1.00 0.00 C ATOM 71 CG GLU A 8 -16.300 3.155 -12.101 1.00 0.00 C ATOM 72 CD GLU A 8 -17.648 2.653 -11.620 1.00 0.00 C ATOM 73 OE1 GLU A 8 -18.363 3.425 -10.947 1.00 0.00 O ATOM 74 OE2 GLU A 8 -17.988 1.489 -11.917 1.00 0.00 O ATOM 0 H GLU A 8 -13.964 3.541 -12.967 1.00 0.00 H new ATOM 0 HA GLU A 8 -15.081 6.277 -13.013 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -17.068 5.147 -11.969 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -16.718 4.620 -13.603 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -15.949 2.520 -12.914 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -15.574 3.068 -11.292 1.00 0.00 H new ATOM 81 N ILE A 9 -15.411 6.317 -10.351 1.00 0.00 N ATOM 82 CA ILE A 9 -15.143 6.619 -8.950 1.00 0.00 C ATOM 83 C ILE A 9 -15.298 5.377 -8.080 1.00 0.00 C ATOM 84 O ILE A 9 -16.317 5.196 -7.415 1.00 0.00 O ATOM 85 CB ILE A 9 -16.081 7.721 -8.423 1.00 0.00 C ATOM 86 CG1 ILE A 9 -15.859 9.023 -9.195 1.00 0.00 C ATOM 87 CG2 ILE A 9 -15.859 7.938 -6.933 1.00 0.00 C ATOM 88 CD1 ILE A 9 -14.410 9.275 -9.552 1.00 0.00 C ATOM 0 H ILE A 9 -16.260 6.745 -10.720 1.00 0.00 H new ATOM 0 HA ILE A 9 -14.113 6.972 -8.895 1.00 0.00 H new ATOM 0 HB ILE A 9 -17.112 7.402 -8.574 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -16.451 8.999 -10.110 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -16.228 9.857 -8.598 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -16.529 8.720 -6.575 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -16.063 7.012 -6.396 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -14.826 8.238 -6.759 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -14.328 10.215 -10.098 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -13.815 9.332 -8.640 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -14.042 8.460 -10.175 1.00 0.00 H new ATOM 100 N GLU A 10 -14.278 4.524 -8.089 1.00 0.00 N ATOM 101 CA GLU A 10 -14.301 3.298 -7.299 1.00 0.00 C ATOM 102 C GLU A 10 -14.564 3.604 -5.828 1.00 0.00 C ATOM 103 O GLU A 10 -13.642 3.914 -5.071 1.00 0.00 O ATOM 104 CB GLU A 10 -12.977 2.546 -7.447 1.00 0.00 C ATOM 105 CG GLU A 10 -12.733 2.012 -8.848 1.00 0.00 C ATOM 106 CD GLU A 10 -13.724 0.934 -9.243 1.00 0.00 C ATOM 107 OE1 GLU A 10 -14.069 0.101 -8.378 1.00 0.00 O ATOM 108 OE2 GLU A 10 -14.153 0.923 -10.415 1.00 0.00 O ATOM 0 H GLU A 10 -13.426 4.659 -8.634 1.00 0.00 H new ATOM 0 HA GLU A 10 -15.111 2.670 -7.671 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.158 3.212 -7.173 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.961 1.714 -6.742 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.793 2.834 -9.561 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.722 1.610 -8.908 1.00 0.00 H new ATOM 115 N LYS A 11 -15.828 3.515 -5.428 1.00 0.00 N ATOM 116 CA LYS A 11 -16.214 3.781 -4.047 1.00 0.00 C ATOM 117 C LYS A 11 -15.540 2.799 -3.094 1.00 0.00 C ATOM 118 O LYS A 11 -15.351 1.629 -3.425 1.00 0.00 O ATOM 119 CB LYS A 11 -17.734 3.693 -3.896 1.00 0.00 C ATOM 120 CG LYS A 11 -18.280 2.283 -4.041 1.00 0.00 C ATOM 121 CD LYS A 11 -19.576 2.104 -3.269 1.00 0.00 C ATOM 122 CE LYS A 11 -20.242 0.776 -3.598 1.00 0.00 C ATOM 123 NZ LYS A 11 -19.353 -0.379 -3.295 1.00 0.00 N ATOM 0 H LYS A 11 -16.603 3.261 -6.041 1.00 0.00 H new ATOM 0 HA LYS A 11 -15.887 4.789 -3.792 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -18.017 4.084 -2.919 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -18.202 4.333 -4.643 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -18.450 2.065 -5.095 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -17.540 1.567 -3.683 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -19.374 2.156 -2.199 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -20.257 2.922 -3.504 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -21.167 0.682 -3.028 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -20.515 0.758 -4.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -19.882 -1.266 -3.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -18.538 -0.368 -3.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -19.018 -0.311 -2.313 1.00 0.00 H new ATOM 137 N GLY A 12 -15.181 3.282 -1.909 1.00 0.00 N ATOM 138 CA GLY A 12 -14.533 2.433 -0.927 1.00 0.00 C ATOM 139 C GLY A 12 -13.530 1.485 -1.552 1.00 0.00 C ATOM 140 O GLY A 12 -13.634 0.269 -1.396 1.00 0.00 O ATOM 0 H GLY A 12 -15.327 4.247 -1.611 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -14.028 3.056 -0.189 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -15.289 1.857 -0.394 1.00 0.00 H new ATOM 144 N GLY A 13 -12.555 2.042 -2.264 1.00 0.00 N ATOM 145 CA GLY A 13 -11.544 1.222 -2.906 1.00 0.00 C ATOM 146 C GLY A 13 -10.707 2.005 -3.898 1.00 0.00 C ATOM 147 O GLY A 13 -11.147 3.029 -4.421 1.00 0.00 O ATOM 0 H GLY A 13 -12.447 3.046 -2.408 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -10.893 0.792 -2.145 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.027 0.391 -3.419 1.00 0.00 H new ATOM 151 N CYS A 14 -9.496 1.524 -4.159 1.00 0.00 N ATOM 152 CA CYS A 14 -8.594 2.186 -5.094 1.00 0.00 C ATOM 153 C CYS A 14 -8.805 1.667 -6.513 1.00 0.00 C ATOM 154 O CYS A 14 -9.225 2.409 -7.400 1.00 0.00 O ATOM 155 CB CYS A 14 -7.140 1.970 -4.671 1.00 0.00 C ATOM 156 SG CYS A 14 -6.502 3.238 -3.529 1.00 0.00 S ATOM 0 H CYS A 14 -9.116 0.677 -3.736 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.815 3.253 -5.080 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.052 0.992 -4.197 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.513 1.950 -5.562 1.00 0.00 H new ATOM 161 N GLY A 15 -8.511 0.387 -6.719 1.00 0.00 N ATOM 162 CA GLY A 15 -8.675 -0.210 -8.032 1.00 0.00 C ATOM 163 C GLY A 15 -7.847 -1.467 -8.205 1.00 0.00 C ATOM 164 O GLY A 15 -8.285 -2.561 -7.847 1.00 0.00 O ATOM 0 H GLY A 15 -8.162 -0.247 -6.000 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.727 -0.447 -8.191 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.393 0.515 -8.795 1.00 0.00 H new ATOM 168 N ASP A 16 -6.648 -1.313 -8.756 1.00 0.00 N ATOM 169 CA ASP A 16 -5.757 -2.446 -8.977 1.00 0.00 C ATOM 170 C ASP A 16 -4.364 -1.971 -9.376 1.00 0.00 C ATOM 171 O ASP A 16 -3.995 -1.970 -10.551 1.00 0.00 O ATOM 172 CB ASP A 16 -6.325 -3.367 -10.058 1.00 0.00 C ATOM 173 CG ASP A 16 -5.291 -4.337 -10.594 1.00 0.00 C ATOM 174 OD1 ASP A 16 -4.421 -4.772 -9.810 1.00 0.00 O ATOM 175 OD2 ASP A 16 -5.352 -4.663 -11.798 1.00 0.00 O ATOM 0 H ASP A 16 -6.271 -0.415 -9.058 1.00 0.00 H new ATOM 0 HA ASP A 16 -5.678 -3.002 -8.043 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -7.166 -3.927 -9.649 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.712 -2.763 -10.879 1.00 0.00 H new ATOM 180 N PRO A 17 -3.570 -1.556 -8.378 1.00 0.00 N ATOM 181 CA PRO A 17 -2.205 -1.071 -8.601 1.00 0.00 C ATOM 182 C PRO A 17 -1.255 -2.186 -9.023 1.00 0.00 C ATOM 183 O PRO A 17 -0.166 -1.926 -9.533 1.00 0.00 O ATOM 184 CB PRO A 17 -1.800 -0.512 -7.234 1.00 0.00 C ATOM 185 CG PRO A 17 -2.641 -1.257 -6.256 1.00 0.00 C ATOM 186 CD PRO A 17 -3.944 -1.530 -6.954 1.00 0.00 C ATOM 0 HA PRO A 17 -2.159 -0.339 -9.407 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.738 -0.667 -7.042 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.981 0.561 -7.176 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.158 -2.186 -5.954 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.799 -0.671 -5.351 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.379 -2.477 -6.636 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.681 -0.754 -6.746 1.00 0.00 H new ATOM 194 N GLY A 18 -1.675 -3.429 -8.808 1.00 0.00 N ATOM 195 CA GLY A 18 -0.849 -4.565 -9.173 1.00 0.00 C ATOM 196 C GLY A 18 0.346 -4.731 -8.256 1.00 0.00 C ATOM 197 O GLY A 18 0.452 -4.052 -7.234 1.00 0.00 O ATOM 0 H GLY A 18 -2.573 -3.669 -8.388 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.452 -5.472 -9.146 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.502 -4.443 -10.199 1.00 0.00 H new ATOM 201 N ILE A 19 1.247 -5.637 -8.619 1.00 0.00 N ATOM 202 CA ILE A 19 2.440 -5.891 -7.821 1.00 0.00 C ATOM 203 C ILE A 19 3.707 -5.656 -8.636 1.00 0.00 C ATOM 204 O ILE A 19 3.800 -6.028 -9.806 1.00 0.00 O ATOM 205 CB ILE A 19 2.455 -7.329 -7.272 1.00 0.00 C ATOM 206 CG1 ILE A 19 1.240 -7.569 -6.374 1.00 0.00 C ATOM 207 CG2 ILE A 19 3.745 -7.592 -6.508 1.00 0.00 C ATOM 208 CD1 ILE A 19 1.064 -9.015 -5.967 1.00 0.00 C ATOM 0 H ILE A 19 1.174 -6.208 -9.461 1.00 0.00 H new ATOM 0 HA ILE A 19 2.414 -5.192 -6.985 1.00 0.00 H new ATOM 0 HB ILE A 19 2.405 -8.022 -8.112 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.335 -6.957 -5.477 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.342 -7.235 -6.894 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.740 -8.613 -6.126 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.597 -7.458 -7.175 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.823 -6.894 -5.675 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.183 -9.110 -5.332 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.937 -9.631 -6.857 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.945 -9.348 -5.418 1.00 0.00 H new ATOM 220 N PRO A 20 4.709 -5.026 -8.005 1.00 0.00 N ATOM 221 CA PRO A 20 5.991 -4.730 -8.652 1.00 0.00 C ATOM 222 C PRO A 20 6.814 -5.988 -8.910 1.00 0.00 C ATOM 223 O PRO A 20 6.626 -7.010 -8.252 1.00 0.00 O ATOM 224 CB PRO A 20 6.699 -3.827 -7.639 1.00 0.00 C ATOM 225 CG PRO A 20 6.098 -4.187 -6.325 1.00 0.00 C ATOM 226 CD PRO A 20 4.668 -4.555 -6.610 1.00 0.00 C ATOM 0 HA PRO A 20 5.857 -4.272 -9.632 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.776 -3.997 -7.642 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.542 -2.773 -7.871 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.631 -5.020 -5.867 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.154 -3.351 -5.628 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.310 -5.332 -5.934 1.00 0.00 H new ATOM 0 HD3 PRO A 20 4.002 -3.700 -6.494 1.00 0.00 H new ATOM 234 N ALA A 21 7.726 -5.905 -9.873 1.00 0.00 N ATOM 235 CA ALA A 21 8.579 -7.036 -10.217 1.00 0.00 C ATOM 236 C ALA A 21 9.549 -7.356 -9.084 1.00 0.00 C ATOM 237 O ALA A 21 10.050 -6.455 -8.409 1.00 0.00 O ATOM 238 CB ALA A 21 9.342 -6.750 -11.502 1.00 0.00 C ATOM 0 H ALA A 21 7.893 -5.066 -10.429 1.00 0.00 H new ATOM 0 HA ALA A 21 7.942 -7.906 -10.372 1.00 0.00 H new ATOM 0 HB1 ALA A 21 9.975 -7.603 -11.747 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.636 -6.577 -12.314 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.963 -5.864 -11.367 1.00 0.00 H new ATOM 244 N TYR A 22 9.809 -8.642 -8.880 1.00 0.00 N ATOM 245 CA TYR A 22 10.716 -9.081 -7.827 1.00 0.00 C ATOM 246 C TYR A 22 10.236 -8.603 -6.460 1.00 0.00 C ATOM 247 O TYR A 22 11.037 -8.241 -5.599 1.00 0.00 O ATOM 248 CB TYR A 22 12.130 -8.561 -8.093 1.00 0.00 C ATOM 249 CG TYR A 22 12.661 -8.924 -9.462 1.00 0.00 C ATOM 250 CD1 TYR A 22 12.150 -10.010 -10.161 1.00 0.00 C ATOM 251 CD2 TYR A 22 13.673 -8.180 -10.055 1.00 0.00 C ATOM 252 CE1 TYR A 22 12.632 -10.346 -11.411 1.00 0.00 C ATOM 253 CE2 TYR A 22 14.161 -8.507 -11.306 1.00 0.00 C ATOM 254 CZ TYR A 22 13.638 -9.591 -11.979 1.00 0.00 C ATOM 255 OH TYR A 22 14.120 -9.922 -13.225 1.00 0.00 O ATOM 0 H TYR A 22 9.404 -9.399 -9.430 1.00 0.00 H new ATOM 0 HA TYR A 22 10.730 -10.171 -7.827 1.00 0.00 H new ATOM 0 HB2 TYR A 22 12.135 -7.476 -7.986 1.00 0.00 H new ATOM 0 HB3 TYR A 22 12.803 -8.959 -7.334 1.00 0.00 H new ATOM 0 HD1 TYR A 22 11.362 -10.602 -9.719 1.00 0.00 H new ATOM 0 HD2 TYR A 22 14.086 -7.331 -9.529 1.00 0.00 H new ATOM 0 HE1 TYR A 22 12.224 -11.194 -11.941 1.00 0.00 H new ATOM 0 HE2 TYR A 22 14.947 -7.917 -11.754 1.00 0.00 H new ATOM 0 HH TYR A 22 14.824 -9.291 -13.482 1.00 0.00 H new ATOM 265 N GLY A 23 8.920 -8.606 -6.268 1.00 0.00 N ATOM 266 CA GLY A 23 8.354 -8.172 -5.004 1.00 0.00 C ATOM 267 C GLY A 23 7.043 -8.863 -4.688 1.00 0.00 C ATOM 268 O GLY A 23 6.143 -8.918 -5.527 1.00 0.00 O ATOM 0 H GLY A 23 8.236 -8.901 -6.965 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.067 -8.369 -4.203 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.195 -7.094 -5.032 1.00 0.00 H new ATOM 272 N LYS A 24 6.933 -9.395 -3.475 1.00 0.00 N ATOM 273 CA LYS A 24 5.723 -10.087 -3.049 1.00 0.00 C ATOM 274 C LYS A 24 4.752 -9.122 -2.375 1.00 0.00 C ATOM 275 O LYS A 24 5.148 -8.053 -1.910 1.00 0.00 O ATOM 276 CB LYS A 24 6.073 -11.227 -2.091 1.00 0.00 C ATOM 277 CG LYS A 24 4.952 -12.235 -1.908 1.00 0.00 C ATOM 278 CD LYS A 24 4.683 -13.009 -3.187 1.00 0.00 C ATOM 279 CE LYS A 24 4.053 -14.363 -2.898 1.00 0.00 C ATOM 280 NZ LYS A 24 2.781 -14.231 -2.136 1.00 0.00 N ATOM 0 H LYS A 24 7.669 -9.360 -2.769 1.00 0.00 H new ATOM 0 HA LYS A 24 5.240 -10.500 -3.935 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.958 -11.744 -2.463 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.334 -10.807 -1.120 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.213 -12.930 -1.110 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.044 -11.718 -1.597 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.022 -12.430 -3.832 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.617 -13.150 -3.731 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.862 -14.882 -3.837 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.754 -14.976 -2.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.306 -15.155 -2.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.987 -13.900 -1.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.160 -13.546 -2.612 1.00 0.00 H new ATOM 294 N ARG A 25 3.481 -9.507 -2.325 1.00 0.00 N ATOM 295 CA ARG A 25 2.455 -8.676 -1.707 1.00 0.00 C ATOM 296 C ARG A 25 1.505 -9.522 -0.865 1.00 0.00 C ATOM 297 O ARG A 25 1.373 -10.727 -1.079 1.00 0.00 O ATOM 298 CB ARG A 25 1.668 -7.919 -2.779 1.00 0.00 C ATOM 299 CG ARG A 25 0.733 -6.862 -2.215 1.00 0.00 C ATOM 300 CD ARG A 25 0.060 -6.066 -3.322 1.00 0.00 C ATOM 301 NE ARG A 25 -0.914 -6.867 -4.058 1.00 0.00 N ATOM 302 CZ ARG A 25 -1.459 -6.487 -5.209 1.00 0.00 C ATOM 303 NH1 ARG A 25 -1.126 -5.324 -5.752 1.00 0.00 N ATOM 304 NH2 ARG A 25 -2.339 -7.271 -5.819 1.00 0.00 N ATOM 0 H ARG A 25 3.137 -10.389 -2.705 1.00 0.00 H new ATOM 0 HA ARG A 25 2.949 -7.957 -1.054 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.369 -7.443 -3.465 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.086 -8.633 -3.363 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.026 -7.339 -1.595 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.293 -6.186 -1.569 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.437 -5.196 -2.892 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.817 -5.692 -4.011 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.191 -7.768 -3.667 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.450 -4.719 -5.286 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.546 -5.035 -6.635 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.598 -8.166 -5.404 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.757 -6.978 -6.702 1.00 0.00 H new ATOM 318 N THR A 26 0.844 -8.882 0.095 1.00 0.00 N ATOM 319 CA THR A 26 -0.093 -9.574 0.970 1.00 0.00 C ATOM 320 C THR A 26 -1.447 -8.875 0.990 1.00 0.00 C ATOM 321 O THR A 26 -1.657 -7.927 1.746 1.00 0.00 O ATOM 322 CB THR A 26 0.446 -9.665 2.410 1.00 0.00 C ATOM 323 OG1 THR A 26 1.629 -10.472 2.441 1.00 0.00 O ATOM 324 CG2 THR A 26 -0.601 -10.254 3.344 1.00 0.00 C ATOM 0 H THR A 26 0.941 -7.885 0.286 1.00 0.00 H new ATOM 0 HA THR A 26 -0.213 -10.581 0.570 1.00 0.00 H new ATOM 0 HB THR A 26 0.686 -8.657 2.749 1.00 0.00 H new ATOM 0 HG1 THR A 26 1.966 -10.523 3.360 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.197 -10.308 4.355 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.488 -9.621 3.341 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.868 -11.255 3.006 1.00 0.00 H new ATOM 332 N GLY A 27 -2.366 -9.350 0.154 1.00 0.00 N ATOM 333 CA GLY A 27 -3.689 -8.758 0.091 1.00 0.00 C ATOM 334 C GLY A 27 -4.161 -8.540 -1.333 1.00 0.00 C ATOM 335 O GLY A 27 -3.460 -7.927 -2.139 1.00 0.00 O ATOM 0 H GLY A 27 -2.217 -10.134 -0.481 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.397 -9.404 0.610 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.682 -7.804 0.618 1.00 0.00 H new ATOM 339 N SER A 28 -5.351 -9.043 -1.644 1.00 0.00 N ATOM 340 CA SER A 28 -5.913 -8.905 -2.982 1.00 0.00 C ATOM 341 C SER A 28 -7.077 -7.919 -2.984 1.00 0.00 C ATOM 342 O SER A 28 -7.643 -7.611 -4.033 1.00 0.00 O ATOM 343 CB SER A 28 -6.380 -10.265 -3.505 1.00 0.00 C ATOM 344 OG SER A 28 -6.913 -10.152 -4.813 1.00 0.00 O ATOM 0 H SER A 28 -5.945 -9.550 -0.987 1.00 0.00 H new ATOM 0 HA SER A 28 -5.133 -8.520 -3.639 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.543 -10.964 -3.509 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.135 -10.676 -2.835 1.00 0.00 H new ATOM 0 HG SER A 28 -7.184 -9.224 -4.977 1.00 0.00 H new ATOM 350 N SER A 29 -7.430 -7.428 -1.800 1.00 0.00 N ATOM 351 CA SER A 29 -8.529 -6.480 -1.662 1.00 0.00 C ATOM 352 C SER A 29 -8.010 -5.099 -1.274 1.00 0.00 C ATOM 353 O SER A 29 -7.135 -4.970 -0.418 1.00 0.00 O ATOM 354 CB SER A 29 -9.529 -6.974 -0.615 1.00 0.00 C ATOM 355 OG SER A 29 -9.620 -8.389 -0.625 1.00 0.00 O ATOM 0 H SER A 29 -6.970 -7.671 -0.922 1.00 0.00 H new ATOM 0 HA SER A 29 -9.032 -6.402 -2.626 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.223 -6.633 0.374 1.00 0.00 H new ATOM 0 HB3 SER A 29 -10.510 -6.542 -0.812 1.00 0.00 H new ATOM 0 HG SER A 29 -10.264 -8.680 0.054 1.00 0.00 H new ATOM 361 N PHE A 30 -8.557 -4.068 -1.910 1.00 0.00 N ATOM 362 CA PHE A 30 -8.149 -2.696 -1.633 1.00 0.00 C ATOM 363 C PHE A 30 -9.364 -1.809 -1.375 1.00 0.00 C ATOM 364 O PHE A 30 -10.126 -1.498 -2.291 1.00 0.00 O ATOM 365 CB PHE A 30 -7.335 -2.137 -2.802 1.00 0.00 C ATOM 366 CG PHE A 30 -6.559 -3.185 -3.547 1.00 0.00 C ATOM 367 CD1 PHE A 30 -5.358 -3.662 -3.047 1.00 0.00 C ATOM 368 CD2 PHE A 30 -7.030 -3.693 -4.747 1.00 0.00 C ATOM 369 CE1 PHE A 30 -4.641 -4.627 -3.730 1.00 0.00 C ATOM 370 CE2 PHE A 30 -6.318 -4.658 -5.433 1.00 0.00 C ATOM 371 CZ PHE A 30 -5.121 -5.125 -4.925 1.00 0.00 C ATOM 0 H PHE A 30 -9.284 -4.157 -2.620 1.00 0.00 H new ATOM 0 HA PHE A 30 -7.528 -2.702 -0.737 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -8.009 -1.633 -3.495 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -6.643 -1.383 -2.425 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -4.978 -3.276 -2.113 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.964 -3.331 -5.151 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -3.706 -4.991 -3.329 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.697 -5.047 -6.366 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.562 -5.878 -5.461 1.00 0.00 H new ATOM 381 N LEU A 31 -9.539 -1.406 -0.121 1.00 0.00 N ATOM 382 CA LEU A 31 -10.661 -0.556 0.260 1.00 0.00 C ATOM 383 C LEU A 31 -10.173 0.807 0.740 1.00 0.00 C ATOM 384 O LEU A 31 -8.977 1.012 0.947 1.00 0.00 O ATOM 385 CB LEU A 31 -11.489 -1.230 1.356 1.00 0.00 C ATOM 386 CG LEU A 31 -12.345 -2.418 0.916 1.00 0.00 C ATOM 387 CD1 LEU A 31 -12.554 -3.382 2.073 1.00 0.00 C ATOM 388 CD2 LEU A 31 -13.682 -1.939 0.369 1.00 0.00 C ATOM 0 H LEU A 31 -8.918 -1.654 0.649 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.287 -0.408 -0.620 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.811 -1.567 2.140 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -12.144 -0.481 1.801 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.819 -2.946 0.121 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.165 -4.221 1.741 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.588 -3.751 2.418 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.059 -2.866 2.890 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -14.278 -2.798 0.061 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.215 -1.387 1.143 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -13.512 -1.289 -0.489 1.00 0.00 H new ATOM 400 N HIS A 32 -11.108 1.736 0.919 1.00 0.00 N ATOM 401 CA HIS A 32 -10.773 3.079 1.378 1.00 0.00 C ATOM 402 C HIS A 32 -10.198 3.042 2.791 1.00 0.00 C ATOM 403 O HIS A 32 -10.931 2.893 3.767 1.00 0.00 O ATOM 404 CB HIS A 32 -12.011 3.976 1.342 1.00 0.00 C ATOM 405 CG HIS A 32 -12.229 4.642 0.019 1.00 0.00 C ATOM 406 ND1 HIS A 32 -11.492 4.619 -1.116 1.00 0.00 N flip ATOM 407 CD2 HIS A 32 -13.316 5.447 -0.248 1.00 0.00 C flip ATOM 408 CE1 HIS A 32 -12.141 5.402 -2.039 1.00 0.00 C flip ATOM 409 NE2 HIS A 32 -13.239 5.890 -1.490 1.00 0.00 N flip ATOM 0 H HIS A 32 -12.103 1.583 0.753 1.00 0.00 H new ATOM 0 HA HIS A 32 -10.017 3.488 0.708 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -12.889 3.379 1.588 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -11.918 4.740 2.114 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -14.107 5.679 0.450 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.808 5.588 -3.049 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -13.913 6.504 -1.947 1.00 0.00 H new ATOM 417 N GLY A 33 -8.879 3.178 2.891 1.00 0.00 N ATOM 418 CA GLY A 33 -8.228 3.157 4.188 1.00 0.00 C ATOM 419 C GLY A 33 -7.298 1.971 4.350 1.00 0.00 C ATOM 420 O GLY A 33 -6.606 1.849 5.362 1.00 0.00 O ATOM 0 H GLY A 33 -8.250 3.302 2.098 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.663 4.079 4.322 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.986 3.130 4.971 1.00 0.00 H new ATOM 424 N ASP A 34 -7.281 1.093 3.353 1.00 0.00 N ATOM 425 CA ASP A 34 -6.430 -0.090 3.390 1.00 0.00 C ATOM 426 C ASP A 34 -5.011 0.248 2.942 1.00 0.00 C ATOM 427 O ASP A 34 -4.809 1.078 2.055 1.00 0.00 O ATOM 428 CB ASP A 34 -7.010 -1.190 2.500 1.00 0.00 C ATOM 429 CG ASP A 34 -8.337 -1.712 3.016 1.00 0.00 C ATOM 430 OD1 ASP A 34 -9.167 -0.889 3.455 1.00 0.00 O ATOM 431 OD2 ASP A 34 -8.544 -2.943 2.982 1.00 0.00 O ATOM 0 H ASP A 34 -7.847 1.179 2.509 1.00 0.00 H new ATOM 0 HA ASP A 34 -6.392 -0.448 4.419 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.143 -0.804 1.490 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -6.299 -2.014 2.435 1.00 0.00 H new ATOM 436 N THR A 35 -4.030 -0.401 3.562 1.00 0.00 N ATOM 437 CA THR A 35 -2.630 -0.168 3.229 1.00 0.00 C ATOM 438 C THR A 35 -1.964 -1.445 2.729 1.00 0.00 C ATOM 439 O THR A 35 -2.108 -2.510 3.332 1.00 0.00 O ATOM 440 CB THR A 35 -1.846 0.366 4.442 1.00 0.00 C ATOM 441 OG1 THR A 35 -2.413 -0.143 5.655 1.00 0.00 O ATOM 442 CG2 THR A 35 -1.859 1.886 4.469 1.00 0.00 C ATOM 0 H THR A 35 -4.179 -1.092 4.297 1.00 0.00 H new ATOM 0 HA THR A 35 -2.613 0.581 2.437 1.00 0.00 H new ATOM 0 HB THR A 35 -0.813 0.029 4.355 1.00 0.00 H new ATOM 0 HG1 THR A 35 -1.908 0.200 6.421 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.299 2.239 5.335 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.400 2.270 3.558 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.888 2.240 4.533 1.00 0.00 H new ATOM 450 N LEU A 36 -1.234 -1.333 1.626 1.00 0.00 N ATOM 451 CA LEU A 36 -0.544 -2.480 1.045 1.00 0.00 C ATOM 452 C LEU A 36 0.937 -2.467 1.411 1.00 0.00 C ATOM 453 O LEU A 36 1.636 -1.479 1.183 1.00 0.00 O ATOM 454 CB LEU A 36 -0.705 -2.480 -0.476 1.00 0.00 C ATOM 455 CG LEU A 36 -2.128 -2.674 -1.001 1.00 0.00 C ATOM 456 CD1 LEU A 36 -2.264 -2.096 -2.400 1.00 0.00 C ATOM 457 CD2 LEU A 36 -2.502 -4.149 -0.992 1.00 0.00 C ATOM 0 H LEU A 36 -1.104 -0.460 1.115 1.00 0.00 H new ATOM 0 HA LEU A 36 -0.992 -3.387 1.452 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.323 -1.535 -0.862 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.077 -3.270 -0.888 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.814 -2.141 -0.343 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.283 -2.243 -2.757 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.038 -1.030 -2.377 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.568 -2.600 -3.071 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.518 -4.269 -1.369 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.811 -4.703 -1.628 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.445 -4.533 0.027 1.00 0.00 H new ATOM 469 N THR A 37 1.411 -3.572 1.979 1.00 0.00 N ATOM 470 CA THR A 37 2.808 -3.688 2.375 1.00 0.00 C ATOM 471 C THR A 37 3.601 -4.508 1.363 1.00 0.00 C ATOM 472 O THR A 37 3.346 -5.698 1.178 1.00 0.00 O ATOM 473 CB THR A 37 2.945 -4.338 3.765 1.00 0.00 C ATOM 474 OG1 THR A 37 2.014 -3.746 4.677 1.00 0.00 O ATOM 475 CG2 THR A 37 4.360 -4.176 4.301 1.00 0.00 C ATOM 0 H THR A 37 0.847 -4.399 2.175 1.00 0.00 H new ATOM 0 HA THR A 37 3.211 -2.676 2.413 1.00 0.00 H new ATOM 0 HB THR A 37 2.730 -5.402 3.667 1.00 0.00 H new ATOM 0 HG1 THR A 37 2.107 -4.166 5.558 1.00 0.00 H new ATOM 0 HG21 THR A 37 4.433 -4.643 5.283 1.00 0.00 H new ATOM 0 HG22 THR A 37 5.064 -4.653 3.620 1.00 0.00 H new ATOM 0 HG23 THR A 37 4.598 -3.116 4.385 1.00 0.00 H new ATOM 483 N PHE A 38 4.563 -3.864 0.711 1.00 0.00 N ATOM 484 CA PHE A 38 5.393 -4.534 -0.284 1.00 0.00 C ATOM 485 C PHE A 38 6.766 -4.870 0.291 1.00 0.00 C ATOM 486 O PHE A 38 7.230 -4.227 1.232 1.00 0.00 O ATOM 487 CB PHE A 38 5.549 -3.654 -1.526 1.00 0.00 C ATOM 488 CG PHE A 38 4.246 -3.122 -2.051 1.00 0.00 C ATOM 489 CD1 PHE A 38 3.714 -1.943 -1.556 1.00 0.00 C ATOM 490 CD2 PHE A 38 3.554 -3.802 -3.040 1.00 0.00 C ATOM 491 CE1 PHE A 38 2.515 -1.452 -2.038 1.00 0.00 C ATOM 492 CE2 PHE A 38 2.354 -3.316 -3.526 1.00 0.00 C ATOM 493 CZ PHE A 38 1.835 -2.139 -3.025 1.00 0.00 C ATOM 0 H PHE A 38 4.787 -2.879 0.853 1.00 0.00 H new ATOM 0 HA PHE A 38 4.899 -5.464 -0.566 1.00 0.00 H new ATOM 0 HB2 PHE A 38 6.205 -2.816 -1.288 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.040 -4.230 -2.311 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.242 -1.401 -0.785 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.957 -4.723 -3.436 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.110 -0.532 -1.643 1.00 0.00 H new ATOM 0 HE2 PHE A 38 1.824 -3.856 -4.296 1.00 0.00 H new ATOM 0 HZ PHE A 38 0.899 -1.756 -3.404 1.00 0.00 H new ATOM 503 N GLU A 39 7.409 -5.883 -0.282 1.00 0.00 N ATOM 504 CA GLU A 39 8.728 -6.305 0.174 1.00 0.00 C ATOM 505 C GLU A 39 9.506 -6.973 -0.955 1.00 0.00 C ATOM 506 O GLU A 39 8.923 -7.594 -1.844 1.00 0.00 O ATOM 507 CB GLU A 39 8.598 -7.267 1.357 1.00 0.00 C ATOM 508 CG GLU A 39 9.887 -8.001 1.689 1.00 0.00 C ATOM 509 CD GLU A 39 9.879 -8.592 3.085 1.00 0.00 C ATOM 510 OE1 GLU A 39 9.729 -7.820 4.055 1.00 0.00 O ATOM 511 OE2 GLU A 39 10.023 -9.827 3.208 1.00 0.00 O ATOM 0 H GLU A 39 7.038 -6.426 -1.062 1.00 0.00 H new ATOM 0 HA GLU A 39 9.275 -5.418 0.493 1.00 0.00 H new ATOM 0 HB2 GLU A 39 8.271 -6.709 2.234 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.820 -7.998 1.136 1.00 0.00 H new ATOM 0 HG2 GLU A 39 10.044 -8.798 0.962 1.00 0.00 H new ATOM 0 HG3 GLU A 39 10.727 -7.313 1.595 1.00 0.00 H new ATOM 518 N CYS A 40 10.828 -6.839 -0.915 1.00 0.00 N ATOM 519 CA CYS A 40 11.688 -7.427 -1.934 1.00 0.00 C ATOM 520 C CYS A 40 12.745 -8.327 -1.301 1.00 0.00 C ATOM 521 O CYS A 40 13.151 -8.138 -0.154 1.00 0.00 O ATOM 522 CB CYS A 40 12.364 -6.328 -2.757 1.00 0.00 C ATOM 523 SG CYS A 40 11.299 -4.890 -3.093 1.00 0.00 S ATOM 0 H CYS A 40 11.327 -6.328 -0.187 1.00 0.00 H new ATOM 0 HA CYS A 40 11.066 -8.034 -2.592 1.00 0.00 H new ATOM 0 HB2 CYS A 40 13.256 -5.991 -2.229 1.00 0.00 H new ATOM 0 HB3 CYS A 40 12.695 -6.751 -3.705 1.00 0.00 H new ATOM 528 N PRO A 41 13.203 -9.330 -2.065 1.00 0.00 N ATOM 529 CA PRO A 41 14.220 -10.278 -1.600 1.00 0.00 C ATOM 530 C PRO A 41 15.593 -9.632 -1.454 1.00 0.00 C ATOM 531 O PRO A 41 15.951 -8.736 -2.218 1.00 0.00 O ATOM 532 CB PRO A 41 14.243 -11.341 -2.701 1.00 0.00 C ATOM 533 CG PRO A 41 13.761 -10.634 -3.921 1.00 0.00 C ATOM 534 CD PRO A 41 12.765 -9.614 -3.441 1.00 0.00 C ATOM 0 HA PRO A 41 13.987 -10.673 -0.611 1.00 0.00 H new ATOM 0 HB2 PRO A 41 15.247 -11.740 -2.845 1.00 0.00 H new ATOM 0 HB3 PRO A 41 13.598 -12.184 -2.451 1.00 0.00 H new ATOM 0 HG2 PRO A 41 14.587 -10.156 -4.447 1.00 0.00 H new ATOM 0 HG3 PRO A 41 13.299 -11.332 -4.620 1.00 0.00 H new ATOM 0 HD2 PRO A 41 12.779 -8.717 -4.060 1.00 0.00 H new ATOM 0 HD3 PRO A 41 11.747 -10.003 -3.466 1.00 0.00 H new ATOM 542 N ALA A 42 16.357 -10.092 -0.469 1.00 0.00 N ATOM 543 CA ALA A 42 17.692 -9.560 -0.226 1.00 0.00 C ATOM 544 C ALA A 42 18.378 -9.177 -1.533 1.00 0.00 C ATOM 545 O ALA A 42 19.143 -8.215 -1.585 1.00 0.00 O ATOM 546 CB ALA A 42 18.533 -10.573 0.536 1.00 0.00 C ATOM 0 H ALA A 42 16.074 -10.832 0.174 1.00 0.00 H new ATOM 0 HA ALA A 42 17.592 -8.659 0.378 1.00 0.00 H new ATOM 0 HB1 ALA A 42 19.528 -10.162 0.711 1.00 0.00 H new ATOM 0 HB2 ALA A 42 18.059 -10.794 1.492 1.00 0.00 H new ATOM 0 HB3 ALA A 42 18.616 -11.490 -0.048 1.00 0.00 H new ATOM 552 N ALA A 43 18.098 -9.937 -2.587 1.00 0.00 N ATOM 553 CA ALA A 43 18.687 -9.676 -3.895 1.00 0.00 C ATOM 554 C ALA A 43 18.419 -8.242 -4.341 1.00 0.00 C ATOM 555 O ALA A 43 19.346 -7.501 -4.670 1.00 0.00 O ATOM 556 CB ALA A 43 18.147 -10.659 -4.922 1.00 0.00 C ATOM 0 H ALA A 43 17.467 -10.738 -2.561 1.00 0.00 H new ATOM 0 HA ALA A 43 19.766 -9.808 -3.814 1.00 0.00 H new ATOM 0 HB1 ALA A 43 18.595 -10.453 -5.894 1.00 0.00 H new ATOM 0 HB2 ALA A 43 18.394 -11.676 -4.617 1.00 0.00 H new ATOM 0 HB3 ALA A 43 17.064 -10.554 -4.992 1.00 0.00 H new ATOM 562 N PHE A 44 17.147 -7.858 -4.351 1.00 0.00 N ATOM 563 CA PHE A 44 16.758 -6.513 -4.758 1.00 0.00 C ATOM 564 C PHE A 44 16.239 -5.712 -3.567 1.00 0.00 C ATOM 565 O PHE A 44 15.548 -6.247 -2.701 1.00 0.00 O ATOM 566 CB PHE A 44 15.687 -6.578 -5.849 1.00 0.00 C ATOM 567 CG PHE A 44 15.898 -7.695 -6.831 1.00 0.00 C ATOM 568 CD1 PHE A 44 16.887 -7.608 -7.797 1.00 0.00 C ATOM 569 CD2 PHE A 44 15.108 -8.832 -6.786 1.00 0.00 C ATOM 570 CE1 PHE A 44 17.082 -8.634 -8.702 1.00 0.00 C ATOM 571 CE2 PHE A 44 15.299 -9.862 -7.688 1.00 0.00 C ATOM 572 CZ PHE A 44 16.288 -9.763 -8.647 1.00 0.00 C ATOM 0 H PHE A 44 16.368 -8.459 -4.082 1.00 0.00 H new ATOM 0 HA PHE A 44 17.641 -6.011 -5.154 1.00 0.00 H new ATOM 0 HB2 PHE A 44 14.710 -6.696 -5.381 1.00 0.00 H new ATOM 0 HB3 PHE A 44 15.670 -5.630 -6.387 1.00 0.00 H new ATOM 0 HD1 PHE A 44 17.512 -6.729 -7.843 1.00 0.00 H new ATOM 0 HD2 PHE A 44 14.334 -8.915 -6.038 1.00 0.00 H new ATOM 0 HE1 PHE A 44 17.855 -8.553 -9.452 1.00 0.00 H new ATOM 0 HE2 PHE A 44 14.676 -10.743 -7.643 1.00 0.00 H new ATOM 0 HZ PHE A 44 16.440 -10.567 -9.352 1.00 0.00 H new ATOM 582 N GLU A 45 16.579 -4.428 -3.532 1.00 0.00 N ATOM 583 CA GLU A 45 16.149 -3.554 -2.447 1.00 0.00 C ATOM 584 C GLU A 45 14.912 -2.756 -2.849 1.00 0.00 C ATOM 585 O GLU A 45 14.577 -2.661 -4.030 1.00 0.00 O ATOM 586 CB GLU A 45 17.278 -2.599 -2.053 1.00 0.00 C ATOM 587 CG GLU A 45 17.228 -2.165 -0.598 1.00 0.00 C ATOM 588 CD GLU A 45 17.329 -3.333 0.363 1.00 0.00 C ATOM 589 OE1 GLU A 45 18.068 -4.292 0.057 1.00 0.00 O ATOM 590 OE2 GLU A 45 16.670 -3.287 1.423 1.00 0.00 O ATOM 0 H GLU A 45 17.151 -3.970 -4.242 1.00 0.00 H new ATOM 0 HA GLU A 45 15.896 -4.179 -1.591 1.00 0.00 H new ATOM 0 HB2 GLU A 45 18.236 -3.082 -2.246 1.00 0.00 H new ATOM 0 HB3 GLU A 45 17.233 -1.715 -2.689 1.00 0.00 H new ATOM 0 HG2 GLU A 45 18.042 -1.467 -0.403 1.00 0.00 H new ATOM 0 HG3 GLU A 45 16.297 -1.628 -0.415 1.00 0.00 H new ATOM 597 N LEU A 46 14.235 -2.186 -1.858 1.00 0.00 N ATOM 598 CA LEU A 46 13.034 -1.397 -2.106 1.00 0.00 C ATOM 599 C LEU A 46 13.385 -0.056 -2.742 1.00 0.00 C ATOM 600 O LEU A 46 14.275 0.652 -2.271 1.00 0.00 O ATOM 601 CB LEU A 46 12.270 -1.171 -0.800 1.00 0.00 C ATOM 602 CG LEU A 46 10.781 -0.849 -0.941 1.00 0.00 C ATOM 603 CD1 LEU A 46 10.068 -1.950 -1.710 1.00 0.00 C ATOM 604 CD2 LEU A 46 10.146 -0.656 0.428 1.00 0.00 C ATOM 0 H LEU A 46 14.498 -2.256 -0.875 1.00 0.00 H new ATOM 0 HA LEU A 46 12.401 -1.952 -2.799 1.00 0.00 H new ATOM 0 HB2 LEU A 46 12.371 -2.064 -0.184 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.748 -0.355 -0.259 1.00 0.00 H new ATOM 0 HG LEU A 46 10.681 0.081 -1.501 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.010 -1.704 -1.801 1.00 0.00 H new ATOM 0 HD12 LEU A 46 10.506 -2.042 -2.704 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.177 -2.895 -1.177 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.087 -0.428 0.309 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.257 -1.569 1.013 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.639 0.168 0.945 1.00 0.00 H new ATOM 616 N VAL A 47 12.678 0.288 -3.814 1.00 0.00 N ATOM 617 CA VAL A 47 12.912 1.546 -4.513 1.00 0.00 C ATOM 618 C VAL A 47 11.624 2.352 -4.641 1.00 0.00 C ATOM 619 O VAL A 47 11.227 2.736 -5.740 1.00 0.00 O ATOM 620 CB VAL A 47 13.498 1.307 -5.917 1.00 0.00 C ATOM 621 CG1 VAL A 47 14.112 2.586 -6.465 1.00 0.00 C ATOM 622 CG2 VAL A 47 14.524 0.185 -5.882 1.00 0.00 C ATOM 0 H VAL A 47 11.938 -0.287 -4.217 1.00 0.00 H new ATOM 0 HA VAL A 47 13.631 2.109 -3.919 1.00 0.00 H new ATOM 0 HB VAL A 47 12.689 1.007 -6.583 1.00 0.00 H new ATOM 0 HG11 VAL A 47 14.521 2.397 -7.458 1.00 0.00 H new ATOM 0 HG12 VAL A 47 13.346 3.359 -6.529 1.00 0.00 H new ATOM 0 HG13 VAL A 47 14.910 2.920 -5.802 1.00 0.00 H new ATOM 0 HG21 VAL A 47 14.928 0.030 -6.883 1.00 0.00 H new ATOM 0 HG22 VAL A 47 15.333 0.453 -5.202 1.00 0.00 H new ATOM 0 HG23 VAL A 47 14.048 -0.733 -5.536 1.00 0.00 H new ATOM 632 N GLY A 48 10.975 2.604 -3.508 1.00 0.00 N ATOM 633 CA GLY A 48 9.738 3.363 -3.516 1.00 0.00 C ATOM 634 C GLY A 48 9.037 3.342 -2.172 1.00 0.00 C ATOM 635 O GLY A 48 9.655 3.058 -1.147 1.00 0.00 O ATOM 0 H GLY A 48 11.284 2.296 -2.586 1.00 0.00 H new ATOM 0 HA2 GLY A 48 9.950 4.395 -3.796 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.071 2.957 -4.277 1.00 0.00 H new ATOM 639 N GLU A 49 7.742 3.644 -2.177 1.00 0.00 N ATOM 640 CA GLU A 49 6.957 3.660 -0.948 1.00 0.00 C ATOM 641 C GLU A 49 6.632 2.240 -0.492 1.00 0.00 C ATOM 642 O GLU A 49 5.822 1.549 -1.109 1.00 0.00 O ATOM 643 CB GLU A 49 5.663 4.450 -1.154 1.00 0.00 C ATOM 644 CG GLU A 49 5.879 5.819 -1.777 1.00 0.00 C ATOM 645 CD GLU A 49 6.135 6.897 -0.743 1.00 0.00 C ATOM 646 OE1 GLU A 49 5.890 6.642 0.455 1.00 0.00 O ATOM 647 OE2 GLU A 49 6.580 7.998 -1.131 1.00 0.00 O ATOM 0 H GLU A 49 7.215 3.881 -3.018 1.00 0.00 H new ATOM 0 HA GLU A 49 7.551 4.145 -0.173 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.992 3.873 -1.790 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.165 4.572 -0.192 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.724 5.772 -2.464 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.003 6.088 -2.367 1.00 0.00 H new ATOM 654 N ARG A 50 7.270 1.813 0.593 1.00 0.00 N ATOM 655 CA ARG A 50 7.051 0.476 1.131 1.00 0.00 C ATOM 656 C ARG A 50 5.561 0.200 1.311 1.00 0.00 C ATOM 657 O ARG A 50 5.114 -0.942 1.204 1.00 0.00 O ATOM 658 CB ARG A 50 7.775 0.318 2.470 1.00 0.00 C ATOM 659 CG ARG A 50 7.207 1.192 3.576 1.00 0.00 C ATOM 660 CD ARG A 50 7.884 2.553 3.612 1.00 0.00 C ATOM 661 NE ARG A 50 7.799 3.172 4.933 1.00 0.00 N ATOM 662 CZ ARG A 50 6.754 3.881 5.346 1.00 0.00 C ATOM 663 NH1 ARG A 50 5.711 4.059 4.547 1.00 0.00 N ATOM 664 NH2 ARG A 50 6.751 4.412 6.562 1.00 0.00 N ATOM 0 H ARG A 50 7.942 2.374 1.116 1.00 0.00 H new ATOM 0 HA ARG A 50 7.453 -0.246 0.420 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.723 -0.726 2.780 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.829 0.558 2.334 1.00 0.00 H new ATOM 0 HG2 ARG A 50 6.135 1.321 3.425 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.336 0.694 4.537 1.00 0.00 H new ATOM 0 HD2 ARG A 50 8.931 2.445 3.329 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.421 3.208 2.874 1.00 0.00 H new ATOM 0 HE ARG A 50 8.585 3.053 5.573 1.00 0.00 H new ATOM 0 HH11 ARG A 50 5.709 3.651 3.612 1.00 0.00 H new ATOM 0 HH12 ARG A 50 4.910 4.604 4.867 1.00 0.00 H new ATOM 0 HH21 ARG A 50 7.551 4.276 7.180 1.00 0.00 H new ATOM 0 HH22 ARG A 50 5.949 4.956 6.879 1.00 0.00 H new ATOM 678 N VAL A 51 4.798 1.253 1.585 1.00 0.00 N ATOM 679 CA VAL A 51 3.359 1.125 1.778 1.00 0.00 C ATOM 680 C VAL A 51 2.635 2.411 1.394 1.00 0.00 C ATOM 681 O VAL A 51 2.996 3.497 1.848 1.00 0.00 O ATOM 682 CB VAL A 51 3.018 0.774 3.239 1.00 0.00 C ATOM 683 CG1 VAL A 51 3.658 1.772 4.191 1.00 0.00 C ATOM 684 CG2 VAL A 51 1.510 0.726 3.437 1.00 0.00 C ATOM 0 H VAL A 51 5.153 2.205 1.678 1.00 0.00 H new ATOM 0 HA VAL A 51 3.024 0.316 1.129 1.00 0.00 H new ATOM 0 HB VAL A 51 3.422 -0.214 3.461 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.406 1.508 5.218 1.00 0.00 H new ATOM 0 HG12 VAL A 51 4.741 1.751 4.066 1.00 0.00 H new ATOM 0 HG13 VAL A 51 3.287 2.773 3.972 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.287 0.477 4.474 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.080 1.699 3.197 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.081 -0.032 2.782 1.00 0.00 H new ATOM 694 N ILE A 52 1.613 2.280 0.556 1.00 0.00 N ATOM 695 CA ILE A 52 0.838 3.432 0.112 1.00 0.00 C ATOM 696 C ILE A 52 -0.575 3.397 0.684 1.00 0.00 C ATOM 697 O ILE A 52 -1.105 2.330 0.997 1.00 0.00 O ATOM 698 CB ILE A 52 0.756 3.497 -1.425 1.00 0.00 C ATOM 699 CG1 ILE A 52 0.280 2.157 -1.989 1.00 0.00 C ATOM 700 CG2 ILE A 52 2.108 3.875 -2.012 1.00 0.00 C ATOM 701 CD1 ILE A 52 0.248 2.115 -3.501 1.00 0.00 C ATOM 0 H ILE A 52 1.302 1.388 0.171 1.00 0.00 H new ATOM 0 HA ILE A 52 1.354 4.320 0.478 1.00 0.00 H new ATOM 0 HB ILE A 52 0.034 4.264 -1.704 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.935 1.366 -1.625 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.718 1.945 -1.606 1.00 0.00 H new ATOM 0 HG21 ILE A 52 2.034 3.917 -3.099 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.410 4.851 -1.631 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.850 3.129 -1.727 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.099 1.136 -3.831 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.430 2.884 -3.872 1.00 0.00 H new ATOM 0 HD13 ILE A 52 1.250 2.295 -3.891 1.00 0.00 H new ATOM 713 N THR A 53 -1.183 4.572 0.817 1.00 0.00 N ATOM 714 CA THR A 53 -2.535 4.677 1.351 1.00 0.00 C ATOM 715 C THR A 53 -3.542 4.966 0.244 1.00 0.00 C ATOM 716 O THR A 53 -3.234 5.664 -0.723 1.00 0.00 O ATOM 717 CB THR A 53 -2.633 5.781 2.420 1.00 0.00 C ATOM 718 OG1 THR A 53 -1.541 5.671 3.340 1.00 0.00 O ATOM 719 CG2 THR A 53 -3.951 5.688 3.175 1.00 0.00 C ATOM 0 H THR A 53 -0.760 5.464 0.562 1.00 0.00 H new ATOM 0 HA THR A 53 -2.769 3.716 1.810 1.00 0.00 H new ATOM 0 HB THR A 53 -2.588 6.747 1.918 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.610 6.378 4.015 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.997 6.478 3.925 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.780 5.802 2.476 1.00 0.00 H new ATOM 0 HG23 THR A 53 -4.021 4.717 3.666 1.00 0.00 H new ATOM 727 N CYS A 54 -4.748 4.426 0.391 1.00 0.00 N ATOM 728 CA CYS A 54 -5.801 4.627 -0.596 1.00 0.00 C ATOM 729 C CYS A 54 -6.525 5.949 -0.359 1.00 0.00 C ATOM 730 O CYS A 54 -6.691 6.381 0.781 1.00 0.00 O ATOM 731 CB CYS A 54 -6.802 3.470 -0.547 1.00 0.00 C ATOM 732 SG CYS A 54 -7.883 3.359 -2.009 1.00 0.00 S ATOM 0 H CYS A 54 -5.019 3.846 1.185 1.00 0.00 H new ATOM 0 HA CYS A 54 -5.338 4.658 -1.582 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -6.254 2.534 -0.442 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -7.422 3.578 0.343 1.00 0.00 H new ATOM 737 N GLN A 55 -6.953 6.586 -1.445 1.00 0.00 N ATOM 738 CA GLN A 55 -7.658 7.859 -1.355 1.00 0.00 C ATOM 739 C GLN A 55 -9.132 7.691 -1.708 1.00 0.00 C ATOM 740 O GLN A 55 -9.539 6.657 -2.236 1.00 0.00 O ATOM 741 CB GLN A 55 -7.013 8.890 -2.282 1.00 0.00 C ATOM 742 CG GLN A 55 -5.494 8.905 -2.213 1.00 0.00 C ATOM 743 CD GLN A 55 -4.968 9.852 -1.152 1.00 0.00 C ATOM 744 OE1 GLN A 55 -4.017 10.697 -1.531 1.00 0.00 O flip ATOM 745 NE2 GLN A 55 -5.412 9.825 -0.004 1.00 0.00 N flip ATOM 0 H GLN A 55 -6.824 6.241 -2.396 1.00 0.00 H new ATOM 0 HA GLN A 55 -7.588 8.212 -0.326 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -7.320 8.686 -3.308 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -7.390 9.881 -2.028 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -5.133 7.897 -2.006 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -5.093 9.194 -3.184 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.143 9.159 0.244 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -5.048 10.469 0.699 1.00 0.00 H new ATOM 754 N GLN A 56 -9.926 8.715 -1.413 1.00 0.00 N ATOM 755 CA GLN A 56 -11.356 8.679 -1.699 1.00 0.00 C ATOM 756 C GLN A 56 -11.627 9.028 -3.159 1.00 0.00 C ATOM 757 O GLN A 56 -12.779 9.123 -3.580 1.00 0.00 O ATOM 758 CB GLN A 56 -12.105 9.648 -0.783 1.00 0.00 C ATOM 759 CG GLN A 56 -12.111 11.082 -1.289 1.00 0.00 C ATOM 760 CD GLN A 56 -12.699 12.053 -0.283 1.00 0.00 C ATOM 761 OE1 GLN A 56 -13.743 12.658 -0.525 1.00 0.00 O ATOM 762 NE2 GLN A 56 -12.028 12.207 0.853 1.00 0.00 N ATOM 0 H GLN A 56 -9.604 9.579 -0.977 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.713 7.666 -1.514 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -13.134 9.307 -0.671 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -11.651 9.623 0.208 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -11.091 11.384 -1.526 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -12.683 11.134 -2.216 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -11.166 11.685 1.011 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -12.374 12.848 1.567 1.00 0.00 H new ATOM 771 N ASN A 57 -10.558 9.218 -3.926 1.00 0.00 N ATOM 772 CA ASN A 57 -10.682 9.557 -5.339 1.00 0.00 C ATOM 773 C ASN A 57 -10.132 8.438 -6.217 1.00 0.00 C ATOM 774 O ASN A 57 -9.409 8.689 -7.180 1.00 0.00 O ATOM 775 CB ASN A 57 -9.944 10.864 -5.637 1.00 0.00 C ATOM 776 CG ASN A 57 -10.810 12.085 -5.396 1.00 0.00 C ATOM 777 OD1 ASN A 57 -12.004 12.083 -5.696 1.00 0.00 O ATOM 778 ND2 ASN A 57 -10.210 13.137 -4.850 1.00 0.00 N ATOM 0 H ASN A 57 -9.597 9.143 -3.593 1.00 0.00 H new ATOM 0 HA ASN A 57 -11.741 9.685 -5.565 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -9.053 10.925 -5.013 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -9.607 10.860 -6.674 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -10.742 13.987 -4.663 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -9.218 13.094 -4.617 1.00 0.00 H new ATOM 785 N ASN A 58 -10.482 7.201 -5.878 1.00 0.00 N ATOM 786 CA ASN A 58 -10.024 6.042 -6.636 1.00 0.00 C ATOM 787 C ASN A 58 -8.589 6.238 -7.114 1.00 0.00 C ATOM 788 O ASN A 58 -8.270 5.974 -8.273 1.00 0.00 O ATOM 789 CB ASN A 58 -10.943 5.794 -7.834 1.00 0.00 C ATOM 790 CG ASN A 58 -10.866 6.906 -8.862 1.00 0.00 C ATOM 791 OD1 ASN A 58 -11.306 8.028 -8.613 1.00 0.00 O ATOM 792 ND2 ASN A 58 -10.304 6.598 -10.025 1.00 0.00 N ATOM 0 H ASN A 58 -11.081 6.976 -5.084 1.00 0.00 H new ATOM 0 HA ASN A 58 -10.054 5.174 -5.978 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -10.674 4.848 -8.305 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -11.971 5.696 -7.486 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -10.224 7.305 -10.756 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -9.953 5.654 -10.188 1.00 0.00 H new ATOM 799 N GLN A 59 -7.729 6.701 -6.213 1.00 0.00 N ATOM 800 CA GLN A 59 -6.327 6.932 -6.544 1.00 0.00 C ATOM 801 C GLN A 59 -5.444 6.775 -5.310 1.00 0.00 C ATOM 802 O GLN A 59 -5.759 7.295 -4.240 1.00 0.00 O ATOM 803 CB GLN A 59 -6.146 8.328 -7.142 1.00 0.00 C ATOM 804 CG GLN A 59 -6.385 8.383 -8.642 1.00 0.00 C ATOM 805 CD GLN A 59 -5.900 9.679 -9.262 1.00 0.00 C ATOM 806 OE1 GLN A 59 -5.476 10.597 -8.560 1.00 0.00 O ATOM 807 NE2 GLN A 59 -5.960 9.760 -10.587 1.00 0.00 N ATOM 0 H GLN A 59 -7.977 6.924 -5.249 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.026 6.187 -7.281 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -6.831 9.017 -6.648 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -5.135 8.676 -6.931 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -5.877 7.544 -9.118 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -7.450 8.265 -8.841 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -6.319 8.975 -11.130 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -5.647 10.607 -11.061 1.00 0.00 H new ATOM 816 N TRP A 60 -4.339 6.056 -5.468 1.00 0.00 N ATOM 817 CA TRP A 60 -3.410 5.831 -4.366 1.00 0.00 C ATOM 818 C TRP A 60 -2.563 7.072 -4.106 1.00 0.00 C ATOM 819 O TRP A 60 -2.309 7.863 -5.014 1.00 0.00 O ATOM 820 CB TRP A 60 -2.505 4.636 -4.671 1.00 0.00 C ATOM 821 CG TRP A 60 -3.208 3.316 -4.563 1.00 0.00 C ATOM 822 CD1 TRP A 60 -3.843 2.641 -5.566 1.00 0.00 C ATOM 823 CD2 TRP A 60 -3.347 2.514 -3.385 1.00 0.00 C ATOM 824 NE1 TRP A 60 -4.369 1.468 -5.083 1.00 0.00 N ATOM 825 CE2 TRP A 60 -4.078 1.365 -3.748 1.00 0.00 C ATOM 826 CE3 TRP A 60 -2.924 2.652 -2.061 1.00 0.00 C ATOM 827 CZ2 TRP A 60 -4.394 0.365 -2.833 1.00 0.00 C ATOM 828 CZ3 TRP A 60 -3.239 1.659 -1.153 1.00 0.00 C ATOM 829 CH2 TRP A 60 -3.968 0.527 -1.543 1.00 0.00 C ATOM 0 H TRP A 60 -4.064 5.619 -6.348 1.00 0.00 H new ATOM 0 HA TRP A 60 -3.993 5.617 -3.470 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -2.101 4.743 -5.678 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -1.658 4.646 -3.985 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -3.920 2.980 -6.589 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -4.892 0.784 -5.630 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -2.360 3.520 -1.752 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -4.956 -0.508 -3.131 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -2.918 1.757 -0.126 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -4.198 -0.233 -0.810 1.00 0.00 H new ATOM 840 N SER A 61 -2.130 7.236 -2.860 1.00 0.00 N ATOM 841 CA SER A 61 -1.314 8.384 -2.479 1.00 0.00 C ATOM 842 C SER A 61 0.076 8.292 -3.101 1.00 0.00 C ATOM 843 O SER A 61 0.879 9.218 -2.994 1.00 0.00 O ATOM 844 CB SER A 61 -1.200 8.472 -0.956 1.00 0.00 C ATOM 845 OG SER A 61 -2.373 9.027 -0.388 1.00 0.00 O ATOM 0 H SER A 61 -2.330 6.589 -2.097 1.00 0.00 H new ATOM 0 HA SER A 61 -1.801 9.285 -2.852 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.027 7.478 -0.543 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.338 9.083 -0.687 1.00 0.00 H new ATOM 0 HG SER A 61 -2.604 9.856 -0.858 1.00 0.00 H new ATOM 851 N GLY A 62 0.354 7.166 -3.751 1.00 0.00 N ATOM 852 CA GLY A 62 1.647 6.972 -4.381 1.00 0.00 C ATOM 853 C GLY A 62 1.675 5.756 -5.285 1.00 0.00 C ATOM 854 O GLY A 62 0.937 4.796 -5.069 1.00 0.00 O ATOM 0 H GLY A 62 -0.293 6.384 -3.853 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.901 7.859 -4.962 1.00 0.00 H new ATOM 0 HA3 GLY A 62 2.411 6.866 -3.611 1.00 0.00 H new ATOM 858 N ASN A 63 2.529 5.797 -6.303 1.00 0.00 N ATOM 859 CA ASN A 63 2.649 4.691 -7.245 1.00 0.00 C ATOM 860 C ASN A 63 3.364 3.505 -6.604 1.00 0.00 C ATOM 861 O ASN A 63 4.271 3.679 -5.790 1.00 0.00 O ATOM 862 CB ASN A 63 3.405 5.140 -8.498 1.00 0.00 C ATOM 863 CG ASN A 63 2.590 6.089 -9.355 1.00 0.00 C ATOM 864 OD1 ASN A 63 1.362 6.011 -9.391 1.00 0.00 O ATOM 865 ND2 ASN A 63 3.272 6.991 -10.051 1.00 0.00 N ATOM 0 H ASN A 63 3.148 6.584 -6.496 1.00 0.00 H new ATOM 0 HA ASN A 63 1.644 4.377 -7.528 1.00 0.00 H new ATOM 0 HB2 ASN A 63 4.334 5.628 -8.203 1.00 0.00 H new ATOM 0 HB3 ASN A 63 3.678 4.265 -9.088 1.00 0.00 H new ATOM 0 HD21 ASN A 63 2.778 7.656 -10.646 1.00 0.00 H new ATOM 0 HD22 ASN A 63 4.290 7.019 -9.990 1.00 0.00 H new ATOM 872 N LYS A 64 2.950 2.299 -6.978 1.00 0.00 N ATOM 873 CA LYS A 64 3.551 1.083 -6.442 1.00 0.00 C ATOM 874 C LYS A 64 5.073 1.176 -6.458 1.00 0.00 C ATOM 875 O LYS A 64 5.675 1.755 -7.363 1.00 0.00 O ATOM 876 CB LYS A 64 3.095 -0.134 -7.249 1.00 0.00 C ATOM 877 CG LYS A 64 3.686 -0.192 -8.647 1.00 0.00 C ATOM 878 CD LYS A 64 3.098 -1.338 -9.454 1.00 0.00 C ATOM 879 CE LYS A 64 3.917 -1.617 -10.705 1.00 0.00 C ATOM 880 NZ LYS A 64 3.667 -0.605 -11.768 1.00 0.00 N ATOM 0 H LYS A 64 2.200 2.137 -7.651 1.00 0.00 H new ATOM 0 HA LYS A 64 3.222 0.970 -5.409 1.00 0.00 H new ATOM 0 HB2 LYS A 64 3.369 -1.041 -6.710 1.00 0.00 H new ATOM 0 HB3 LYS A 64 2.008 -0.124 -7.323 1.00 0.00 H new ATOM 0 HG2 LYS A 64 3.498 0.750 -9.162 1.00 0.00 H new ATOM 0 HG3 LYS A 64 4.768 -0.310 -8.581 1.00 0.00 H new ATOM 0 HD2 LYS A 64 3.057 -2.236 -8.837 1.00 0.00 H new ATOM 0 HD3 LYS A 64 2.073 -1.098 -9.735 1.00 0.00 H new ATOM 0 HE2 LYS A 64 4.977 -1.623 -10.451 1.00 0.00 H new ATOM 0 HE3 LYS A 64 3.674 -2.610 -11.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 4.243 -0.830 -12.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 2.660 -0.617 -12.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 3.923 0.339 -11.415 1.00 0.00 H new ATOM 894 N PRO A 65 5.714 0.592 -5.434 1.00 0.00 N ATOM 895 CA PRO A 65 7.174 0.594 -5.310 1.00 0.00 C ATOM 896 C PRO A 65 7.847 -0.284 -6.359 1.00 0.00 C ATOM 897 O PRO A 65 7.217 -0.698 -7.333 1.00 0.00 O ATOM 898 CB PRO A 65 7.411 0.027 -3.907 1.00 0.00 C ATOM 899 CG PRO A 65 6.205 -0.800 -3.624 1.00 0.00 C ATOM 900 CD PRO A 65 5.061 -0.116 -4.320 1.00 0.00 C ATOM 0 HA PRO A 65 7.594 1.588 -5.460 1.00 0.00 H new ATOM 0 HB2 PRO A 65 8.320 -0.573 -3.871 1.00 0.00 H new ATOM 0 HB3 PRO A 65 7.526 0.824 -3.172 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.334 -1.817 -3.993 1.00 0.00 H new ATOM 0 HG3 PRO A 65 6.023 -0.871 -2.552 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.322 -0.833 -4.678 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.541 0.574 -3.655 1.00 0.00 H new ATOM 908 N SER A 66 9.130 -0.566 -6.155 1.00 0.00 N ATOM 909 CA SER A 66 9.888 -1.393 -7.086 1.00 0.00 C ATOM 910 C SER A 66 11.029 -2.110 -6.370 1.00 0.00 C ATOM 911 O SER A 66 11.294 -1.861 -5.194 1.00 0.00 O ATOM 912 CB SER A 66 10.445 -0.536 -8.225 1.00 0.00 C ATOM 913 OG SER A 66 9.528 -0.462 -9.303 1.00 0.00 O ATOM 0 H SER A 66 9.666 -0.234 -5.353 1.00 0.00 H new ATOM 0 HA SER A 66 9.214 -2.142 -7.500 1.00 0.00 H new ATOM 0 HB2 SER A 66 10.661 0.467 -7.857 1.00 0.00 H new ATOM 0 HB3 SER A 66 11.388 -0.957 -8.574 1.00 0.00 H new ATOM 0 HG SER A 66 8.613 -0.534 -8.960 1.00 0.00 H new ATOM 919 N CYS A 67 11.701 -3.003 -7.089 1.00 0.00 N ATOM 920 CA CYS A 67 12.813 -3.759 -6.525 1.00 0.00 C ATOM 921 C CYS A 67 13.911 -3.969 -7.564 1.00 0.00 C ATOM 922 O CYS A 67 13.725 -4.695 -8.541 1.00 0.00 O ATOM 923 CB CYS A 67 12.325 -5.111 -6.003 1.00 0.00 C ATOM 924 SG CYS A 67 10.782 -5.023 -5.038 1.00 0.00 S ATOM 0 H CYS A 67 11.495 -3.221 -8.064 1.00 0.00 H new ATOM 0 HA CYS A 67 13.227 -3.185 -5.696 1.00 0.00 H new ATOM 0 HB2 CYS A 67 12.174 -5.782 -6.849 1.00 0.00 H new ATOM 0 HB3 CYS A 67 13.105 -5.551 -5.382 1.00 0.00 H new ATOM 929 N SER A 68 15.055 -3.328 -7.346 1.00 0.00 N ATOM 930 CA SER A 68 16.181 -3.441 -8.265 1.00 0.00 C ATOM 931 C SER A 68 17.412 -3.993 -7.551 1.00 0.00 C ATOM 932 O SER A 68 17.467 -4.027 -6.322 1.00 0.00 O ATOM 933 CB SER A 68 16.503 -2.079 -8.882 1.00 0.00 C ATOM 934 OG SER A 68 17.652 -2.152 -9.709 1.00 0.00 O ATOM 0 H SER A 68 15.226 -2.725 -6.541 1.00 0.00 H new ATOM 0 HA SER A 68 15.902 -4.134 -9.059 1.00 0.00 H new ATOM 0 HB2 SER A 68 15.652 -1.731 -9.467 1.00 0.00 H new ATOM 0 HB3 SER A 68 16.667 -1.347 -8.091 1.00 0.00 H new ATOM 0 HG SER A 68 17.836 -1.269 -10.093 1.00 0.00 H new ATOM 940 N GLY A 69 18.398 -4.423 -8.331 1.00 0.00 N ATOM 941 CA GLY A 69 19.615 -4.968 -7.757 1.00 0.00 C ATOM 942 C GLY A 69 20.863 -4.326 -8.329 1.00 0.00 C ATOM 943 O GLY A 69 20.813 -3.588 -9.313 1.00 0.00 O ATOM 0 H GLY A 69 18.376 -4.404 -9.351 1.00 0.00 H new ATOM 0 HA2 GLY A 69 19.599 -4.825 -6.677 1.00 0.00 H new ATOM 0 HA3 GLY A 69 19.648 -6.043 -7.936 1.00 0.00 H new ATOM 947 N PRO A 70 22.017 -4.607 -7.704 1.00 0.00 N ATOM 948 CA PRO A 70 23.306 -4.061 -8.139 1.00 0.00 C ATOM 949 C PRO A 70 23.767 -4.652 -9.467 1.00 0.00 C ATOM 950 O PRO A 70 22.988 -5.283 -10.181 1.00 0.00 O ATOM 951 CB PRO A 70 24.260 -4.464 -7.013 1.00 0.00 C ATOM 952 CG PRO A 70 23.637 -5.673 -6.404 1.00 0.00 C ATOM 953 CD PRO A 70 22.151 -5.479 -6.525 1.00 0.00 C ATOM 0 HA PRO A 70 23.257 -2.985 -8.309 1.00 0.00 H new ATOM 0 HB2 PRO A 70 25.256 -4.683 -7.397 1.00 0.00 H new ATOM 0 HB3 PRO A 70 24.369 -3.664 -6.281 1.00 0.00 H new ATOM 0 HG2 PRO A 70 23.956 -6.578 -6.921 1.00 0.00 H new ATOM 0 HG3 PRO A 70 23.933 -5.781 -5.360 1.00 0.00 H new ATOM 0 HD2 PRO A 70 21.632 -6.427 -6.665 1.00 0.00 H new ATOM 0 HD3 PRO A 70 21.732 -5.015 -5.632 1.00 0.00 H new ATOM 961 N SER A 71 25.040 -4.445 -9.791 1.00 0.00 N ATOM 962 CA SER A 71 25.604 -4.955 -11.035 1.00 0.00 C ATOM 963 C SER A 71 26.848 -5.796 -10.763 1.00 0.00 C ATOM 964 O SER A 71 27.158 -6.725 -11.508 1.00 0.00 O ATOM 965 CB SER A 71 25.952 -3.799 -11.974 1.00 0.00 C ATOM 966 OG SER A 71 26.811 -4.229 -13.016 1.00 0.00 O ATOM 0 H SER A 71 25.699 -3.928 -9.209 1.00 0.00 H new ATOM 0 HA SER A 71 24.855 -5.588 -11.512 1.00 0.00 H new ATOM 0 HB2 SER A 71 25.038 -3.384 -12.400 1.00 0.00 H new ATOM 0 HB3 SER A 71 26.432 -3.000 -11.409 1.00 0.00 H new ATOM 0 HG SER A 71 27.017 -3.472 -13.603 1.00 0.00 H new ATOM 972 N SER A 72 27.556 -5.462 -9.689 1.00 0.00 N ATOM 973 CA SER A 72 28.769 -6.183 -9.319 1.00 0.00 C ATOM 974 C SER A 72 28.440 -7.602 -8.864 1.00 0.00 C ATOM 975 O SER A 72 27.454 -7.828 -8.164 1.00 0.00 O ATOM 976 CB SER A 72 29.511 -5.438 -8.207 1.00 0.00 C ATOM 977 OG SER A 72 30.641 -6.172 -7.768 1.00 0.00 O ATOM 0 H SER A 72 27.311 -4.697 -9.060 1.00 0.00 H new ATOM 0 HA SER A 72 29.410 -6.241 -10.198 1.00 0.00 H new ATOM 0 HB2 SER A 72 29.827 -4.459 -8.569 1.00 0.00 H new ATOM 0 HB3 SER A 72 28.837 -5.265 -7.368 1.00 0.00 H new ATOM 0 HG SER A 72 31.099 -5.674 -7.059 1.00 0.00 H new ATOM 983 N GLY A 73 29.274 -8.555 -9.268 1.00 0.00 N ATOM 984 CA GLY A 73 29.056 -9.940 -8.893 1.00 0.00 C ATOM 985 C GLY A 73 28.053 -10.632 -9.794 1.00 0.00 C ATOM 986 O GLY A 73 27.759 -10.155 -10.890 1.00 0.00 O ATOM 0 H GLY A 73 30.097 -8.393 -9.848 1.00 0.00 H new ATOM 0 HA2 GLY A 73 30.004 -10.477 -8.930 1.00 0.00 H new ATOM 0 HA3 GLY A 73 28.705 -9.983 -7.862 1.00 0.00 H new TER 990 GLY A 73