USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 333 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 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot -179:sc= 1.02 USER MOD Single : A 11 SER OG : rot 180:sc= -0.0391 USER MOD Single : A 13 ASN : amide:sc=-0.000351 K(o=-0.00035,f=-1) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 160:sc= -0.443 USER MOD Single : A 30 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.069) USER MOD Single : A 38 CYS SG : rot -74:sc= 0.818 USER MOD Single : A 42 SER OG : rot 66:sc= 0.374 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= -3.64! C(o=-3.6!,f=-6.5!) USER MOD Single : A 54 THR OG1 : rot -9:sc= 0.176 USER MOD ----------------------------------------------------------------- ATOM 47 N ALA A 4 -5.212 -5.149 -6.129 1.00 0.00 N ATOM 48 CA ALA A 4 -6.419 -4.356 -6.219 1.00 0.00 C ATOM 49 C ALA A 4 -7.482 -4.917 -5.299 1.00 0.00 C ATOM 50 O ALA A 4 -8.345 -5.691 -5.717 1.00 0.00 O ATOM 51 CB ALA A 4 -6.927 -4.310 -7.657 1.00 0.00 C ATOM 0 HA ALA A 4 -6.188 -3.337 -5.907 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.835 -3.709 -7.703 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.165 -3.866 -8.298 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.144 -5.322 -7.999 1.00 0.00 H new ATOM 57 N TYR A 5 -7.381 -4.567 -4.040 1.00 0.00 N ATOM 58 CA TYR A 5 -8.325 -5.016 -3.044 1.00 0.00 C ATOM 59 C TYR A 5 -8.942 -3.846 -2.323 1.00 0.00 C ATOM 60 O TYR A 5 -8.256 -2.895 -1.952 1.00 0.00 O ATOM 61 CB TYR A 5 -7.661 -5.964 -2.042 1.00 0.00 C ATOM 62 CG TYR A 5 -8.555 -6.346 -0.880 1.00 0.00 C ATOM 63 CD1 TYR A 5 -9.608 -7.238 -1.042 1.00 0.00 C ATOM 64 CD2 TYR A 5 -8.343 -5.807 0.384 1.00 0.00 C ATOM 65 CE1 TYR A 5 -10.423 -7.578 0.019 1.00 0.00 C ATOM 66 CE2 TYR A 5 -9.151 -6.143 1.450 1.00 0.00 C ATOM 67 CZ TYR A 5 -10.190 -7.029 1.267 1.00 0.00 C ATOM 68 OH TYR A 5 -11.001 -7.370 2.332 1.00 0.00 O ATOM 0 H TYR A 5 -6.643 -3.964 -3.676 1.00 0.00 H new ATOM 0 HA TYR A 5 -9.115 -5.562 -3.560 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.351 -6.870 -2.563 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.757 -5.494 -1.654 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.792 -7.672 -2.014 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.530 -5.112 0.534 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -11.240 -8.270 -0.125 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.970 -5.713 2.424 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.701 -6.897 3.136 1.00 0.00 H new ATOM 78 N TYR A 6 -10.231 -3.894 -2.166 1.00 0.00 N ATOM 79 CA TYR A 6 -10.921 -2.904 -1.410 1.00 0.00 C ATOM 80 C TYR A 6 -11.783 -3.571 -0.352 1.00 0.00 C ATOM 81 O TYR A 6 -12.472 -4.556 -0.624 1.00 0.00 O ATOM 82 CB TYR A 6 -11.711 -1.930 -2.317 1.00 0.00 C ATOM 83 CG TYR A 6 -12.685 -2.567 -3.282 1.00 0.00 C ATOM 84 CD1 TYR A 6 -14.035 -2.653 -2.979 1.00 0.00 C ATOM 85 CD2 TYR A 6 -12.257 -3.062 -4.505 1.00 0.00 C ATOM 86 CE1 TYR A 6 -14.929 -3.212 -3.868 1.00 0.00 C ATOM 87 CE2 TYR A 6 -13.146 -3.625 -5.394 1.00 0.00 C ATOM 88 CZ TYR A 6 -14.479 -3.694 -5.072 1.00 0.00 C ATOM 89 OH TYR A 6 -15.363 -4.245 -5.959 1.00 0.00 O ATOM 0 H TYR A 6 -10.829 -4.621 -2.559 1.00 0.00 H new ATOM 0 HA TYR A 6 -10.190 -2.282 -0.892 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -12.261 -1.237 -1.680 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -10.997 -1.338 -2.890 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -14.392 -2.276 -2.032 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -11.210 -3.005 -4.764 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -15.978 -3.270 -3.618 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -12.796 -4.010 -6.340 1.00 0.00 H new ATOM 0 HH TYR A 6 -14.880 -4.551 -6.755 1.00 0.00 H new ATOM 99 N ASP A 7 -11.723 -3.038 0.847 1.00 0.00 N ATOM 100 CA ASP A 7 -12.423 -3.595 1.984 1.00 0.00 C ATOM 101 C ASP A 7 -13.835 -3.030 2.012 1.00 0.00 C ATOM 102 O ASP A 7 -14.038 -1.853 2.288 1.00 0.00 O ATOM 103 CB ASP A 7 -11.640 -3.239 3.273 1.00 0.00 C ATOM 104 CG ASP A 7 -12.224 -3.813 4.564 1.00 0.00 C ATOM 105 OD1 ASP A 7 -13.102 -4.703 4.498 1.00 0.00 O ATOM 106 OD2 ASP A 7 -11.772 -3.382 5.664 1.00 0.00 O ATOM 0 H ASP A 7 -11.183 -2.200 1.063 1.00 0.00 H new ATOM 0 HA ASP A 7 -12.490 -4.681 1.913 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -10.615 -3.594 3.167 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -11.594 -2.154 3.364 1.00 0.00 H new ATOM 111 N ILE A 8 -14.797 -3.869 1.685 1.00 0.00 N ATOM 112 CA ILE A 8 -16.182 -3.434 1.570 1.00 0.00 C ATOM 113 C ILE A 8 -16.939 -3.553 2.868 1.00 0.00 C ATOM 114 O ILE A 8 -16.776 -4.515 3.620 1.00 0.00 O ATOM 115 CB ILE A 8 -16.981 -4.178 0.454 1.00 0.00 C ATOM 116 CG1 ILE A 8 -17.008 -5.717 0.670 1.00 0.00 C ATOM 117 CG2 ILE A 8 -16.431 -3.828 -0.912 1.00 0.00 C ATOM 118 CD1 ILE A 8 -15.788 -6.462 0.152 1.00 0.00 C ATOM 0 H ILE A 8 -14.649 -4.860 1.493 1.00 0.00 H new ATOM 0 HA ILE A 8 -16.105 -2.383 1.293 1.00 0.00 H new ATOM 0 HB ILE A 8 -18.015 -3.838 0.513 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -17.111 -5.917 1.737 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -17.895 -6.121 0.183 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -16.999 -4.355 -1.679 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -16.514 -2.753 -1.073 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -15.383 -4.124 -0.969 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -15.902 -7.528 0.350 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -15.692 -6.300 -0.922 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -14.895 -6.093 0.656 1.00 0.00 H new ATOM 130 N VAL A 9 -17.772 -2.568 3.118 1.00 0.00 N ATOM 131 CA VAL A 9 -18.621 -2.549 4.286 1.00 0.00 C ATOM 132 C VAL A 9 -20.062 -2.698 3.828 1.00 0.00 C ATOM 133 O VAL A 9 -20.510 -1.978 2.932 1.00 0.00 O ATOM 134 CB VAL A 9 -18.470 -1.223 5.080 1.00 0.00 C ATOM 135 CG1 VAL A 9 -19.335 -1.235 6.335 1.00 0.00 C ATOM 136 CG2 VAL A 9 -17.011 -0.965 5.432 1.00 0.00 C ATOM 0 H VAL A 9 -17.879 -1.754 2.513 1.00 0.00 H new ATOM 0 HA VAL A 9 -18.331 -3.367 4.946 1.00 0.00 H new ATOM 0 HB VAL A 9 -18.815 -0.409 4.442 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -19.210 -0.295 6.872 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -20.381 -1.357 6.055 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -19.033 -2.062 6.977 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -16.931 -0.031 5.988 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -16.634 -1.785 6.043 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -16.423 -0.895 4.517 1.00 0.00 H new ATOM 146 N GLY A 10 -20.785 -3.617 4.428 1.00 0.00 N ATOM 147 CA GLY A 10 -22.135 -3.851 4.000 1.00 0.00 C ATOM 148 C GLY A 10 -23.144 -3.432 5.032 1.00 0.00 C ATOM 149 O GLY A 10 -23.193 -3.983 6.130 1.00 0.00 O ATOM 0 H GLY A 10 -20.464 -4.202 5.199 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -22.319 -3.307 3.074 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -22.265 -4.910 3.778 1.00 0.00 H new ATOM 153 N SER A 11 -23.929 -2.433 4.689 1.00 0.00 N ATOM 154 CA SER A 11 -24.983 -1.932 5.545 1.00 0.00 C ATOM 155 C SER A 11 -26.111 -1.374 4.680 1.00 0.00 C ATOM 156 O SER A 11 -25.858 -0.679 3.702 1.00 0.00 O ATOM 157 CB SER A 11 -24.434 -0.856 6.487 1.00 0.00 C ATOM 158 OG SER A 11 -23.363 -1.370 7.261 1.00 0.00 O ATOM 0 H SER A 11 -23.853 -1.941 3.799 1.00 0.00 H new ATOM 0 HA SER A 11 -25.375 -2.745 6.156 1.00 0.00 H new ATOM 0 HB2 SER A 11 -24.092 0.002 5.908 1.00 0.00 H new ATOM 0 HB3 SER A 11 -25.228 -0.501 7.145 1.00 0.00 H new ATOM 0 HG SER A 11 -23.023 -0.669 7.856 1.00 0.00 H new ATOM 164 N ASP A 12 -27.345 -1.692 5.034 1.00 0.00 N ATOM 165 CA ASP A 12 -28.506 -1.275 4.246 1.00 0.00 C ATOM 166 C ASP A 12 -28.802 0.212 4.381 1.00 0.00 C ATOM 167 O ASP A 12 -29.673 0.721 3.716 1.00 0.00 O ATOM 168 CB ASP A 12 -29.747 -2.096 4.612 1.00 0.00 C ATOM 169 CG ASP A 12 -30.386 -1.659 5.917 1.00 0.00 C ATOM 170 OD1 ASP A 12 -29.739 -1.780 6.982 1.00 0.00 O ATOM 171 OD2 ASP A 12 -31.548 -1.202 5.885 1.00 0.00 O ATOM 0 H ASP A 12 -27.575 -2.239 5.864 1.00 0.00 H new ATOM 0 HA ASP A 12 -28.252 -1.463 3.203 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -30.480 -2.013 3.810 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -29.471 -3.148 4.684 1.00 0.00 H new ATOM 176 N ASN A 13 -28.118 0.900 5.254 1.00 0.00 N ATOM 177 CA ASN A 13 -28.328 2.336 5.351 1.00 0.00 C ATOM 178 C ASN A 13 -27.145 3.096 4.819 1.00 0.00 C ATOM 179 O ASN A 13 -27.290 4.201 4.288 1.00 0.00 O ATOM 180 CB ASN A 13 -28.602 2.762 6.780 1.00 0.00 C ATOM 181 CG ASN A 13 -29.955 2.296 7.287 1.00 0.00 C ATOM 182 OD1 ASN A 13 -30.898 2.113 6.509 1.00 0.00 O ATOM 183 ND2 ASN A 13 -30.067 2.113 8.588 1.00 0.00 N ATOM 0 H ASN A 13 -27.427 0.512 5.896 1.00 0.00 H new ATOM 0 HA ASN A 13 -29.202 2.570 4.743 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -27.821 2.365 7.428 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -28.550 3.849 6.846 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -30.956 1.810 8.986 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -29.265 2.275 9.197 1.00 0.00 H new ATOM 190 N ARG A 14 -25.975 2.503 4.932 1.00 0.00 N ATOM 191 CA ARG A 14 -24.779 3.148 4.472 1.00 0.00 C ATOM 192 C ARG A 14 -23.888 2.136 3.803 1.00 0.00 C ATOM 193 O ARG A 14 -23.405 1.204 4.441 1.00 0.00 O ATOM 194 CB ARG A 14 -24.049 3.786 5.636 1.00 0.00 C ATOM 195 CG ARG A 14 -23.114 4.900 5.230 1.00 0.00 C ATOM 196 CD ARG A 14 -22.337 5.400 6.418 1.00 0.00 C ATOM 197 NE ARG A 14 -21.740 6.709 6.163 1.00 0.00 N ATOM 198 CZ ARG A 14 -20.774 7.262 6.888 1.00 0.00 C ATOM 199 NH1 ARG A 14 -20.109 6.548 7.792 1.00 0.00 N ATOM 200 NH2 ARG A 14 -20.449 8.531 6.686 1.00 0.00 N ATOM 0 H ARG A 14 -25.834 1.578 5.338 1.00 0.00 H new ATOM 0 HA ARG A 14 -25.046 3.926 3.757 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -24.781 4.178 6.342 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -23.479 3.019 6.161 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -22.426 4.543 4.463 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -23.684 5.719 4.791 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -22.997 5.464 7.283 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -21.553 4.685 6.667 1.00 0.00 H new ATOM 0 HE ARG A 14 -22.092 7.239 5.366 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -20.339 5.565 7.935 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -19.369 6.984 8.343 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -20.940 9.077 5.977 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -19.708 8.962 7.239 1.00 0.00 H new ATOM 214 N TRP A 15 -23.683 2.306 2.538 1.00 0.00 N ATOM 215 CA TRP A 15 -22.859 1.407 1.793 1.00 0.00 C ATOM 216 C TRP A 15 -21.573 2.119 1.385 1.00 0.00 C ATOM 217 O TRP A 15 -21.616 3.220 0.821 1.00 0.00 O ATOM 218 CB TRP A 15 -23.649 0.902 0.592 1.00 0.00 C ATOM 219 CG TRP A 15 -22.878 -0.046 -0.284 1.00 0.00 C ATOM 220 CD1 TRP A 15 -22.663 -1.375 -0.063 1.00 0.00 C ATOM 221 CD2 TRP A 15 -22.224 0.264 -1.519 1.00 0.00 C ATOM 222 NE1 TRP A 15 -21.905 -1.906 -1.080 1.00 0.00 N ATOM 223 CE2 TRP A 15 -21.627 -0.920 -1.986 1.00 0.00 C ATOM 224 CE3 TRP A 15 -22.090 1.428 -2.271 1.00 0.00 C ATOM 225 CZ2 TRP A 15 -20.902 -0.968 -3.169 1.00 0.00 C ATOM 226 CZ3 TRP A 15 -21.374 1.381 -3.450 1.00 0.00 C ATOM 227 CH2 TRP A 15 -20.784 0.191 -3.885 1.00 0.00 C ATOM 0 H TRP A 15 -24.080 3.070 1.991 1.00 0.00 H new ATOM 0 HA TRP A 15 -22.575 0.545 2.396 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -24.551 0.403 0.946 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -23.970 1.755 -0.005 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -23.034 -1.929 0.787 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -21.600 -2.877 -1.148 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -22.539 2.352 -1.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -20.448 -1.886 -3.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -21.268 2.276 -4.045 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -20.222 0.187 -4.807 1.00 0.00 H new ATOM 238 N GLY A 16 -20.431 1.505 1.672 1.00 0.00 N ATOM 239 CA GLY A 16 -19.182 2.181 1.431 1.00 0.00 C ATOM 240 C GLY A 16 -18.094 1.326 0.826 1.00 0.00 C ATOM 241 O GLY A 16 -17.928 0.151 1.180 1.00 0.00 O ATOM 0 H GLY A 16 -20.353 0.565 2.061 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -19.367 3.027 0.769 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -18.819 2.588 2.375 1.00 0.00 H new ATOM 245 N ILE A 17 -17.350 1.926 -0.093 1.00 0.00 N ATOM 246 CA ILE A 17 -16.200 1.292 -0.695 1.00 0.00 C ATOM 247 C ILE A 17 -14.929 1.873 -0.093 1.00 0.00 C ATOM 248 O ILE A 17 -14.587 3.038 -0.320 1.00 0.00 O ATOM 249 CB ILE A 17 -16.174 1.491 -2.240 1.00 0.00 C ATOM 250 CG1 ILE A 17 -17.431 0.869 -2.888 1.00 0.00 C ATOM 251 CG2 ILE A 17 -14.906 0.889 -2.842 1.00 0.00 C ATOM 252 CD1 ILE A 17 -17.547 -0.634 -2.677 1.00 0.00 C ATOM 0 H ILE A 17 -17.533 2.868 -0.438 1.00 0.00 H new ATOM 0 HA ILE A 17 -16.263 0.223 -0.493 1.00 0.00 H new ATOM 0 HB ILE A 17 -16.174 2.561 -2.446 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -18.318 1.354 -2.479 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -17.418 1.077 -3.958 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.909 1.039 -3.922 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -14.032 1.376 -2.410 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -14.871 -0.179 -2.625 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -18.453 -1.000 -3.159 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -16.679 -1.130 -3.111 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -17.592 -0.849 -1.609 1.00 0.00 H new ATOM 264 N ARG A 18 -14.252 1.067 0.675 1.00 0.00 N ATOM 265 CA ARG A 18 -13.011 1.450 1.311 1.00 0.00 C ATOM 266 C ARG A 18 -11.848 0.812 0.575 1.00 0.00 C ATOM 267 O ARG A 18 -11.697 -0.396 0.582 1.00 0.00 O ATOM 268 CB ARG A 18 -13.048 1.004 2.781 1.00 0.00 C ATOM 269 CG ARG A 18 -11.697 0.757 3.432 1.00 0.00 C ATOM 270 CD ARG A 18 -11.902 0.159 4.813 1.00 0.00 C ATOM 271 NE ARG A 18 -10.700 -0.469 5.465 1.00 0.00 N ATOM 272 CZ ARG A 18 -9.547 -0.914 4.874 1.00 0.00 C ATOM 273 NH1 ARG A 18 -9.079 -0.409 3.739 1.00 0.00 N ATOM 274 NH2 ARG A 18 -8.812 -1.814 5.501 1.00 0.00 N ATOM 0 H ARG A 18 -14.545 0.112 0.883 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.883 2.532 1.276 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.575 1.764 3.358 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.635 0.088 2.848 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -11.103 0.082 2.816 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.141 1.692 3.508 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -12.274 0.944 5.471 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.684 -0.597 4.743 1.00 0.00 H new ATOM 0 HE ARG A 18 -10.750 -0.577 6.478 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.583 0.343 3.269 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.215 -0.773 3.337 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.106 -2.168 6.412 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.951 -2.156 5.075 1.00 0.00 H new ATOM 288 N HIS A 19 -11.040 1.611 -0.075 1.00 0.00 N ATOM 289 CA HIS A 19 -9.916 1.068 -0.803 1.00 0.00 C ATOM 290 C HIS A 19 -8.791 0.732 0.149 1.00 0.00 C ATOM 291 O HIS A 19 -8.342 1.578 0.913 1.00 0.00 O ATOM 292 CB HIS A 19 -9.436 2.045 -1.884 1.00 0.00 C ATOM 293 CG HIS A 19 -8.290 1.526 -2.718 1.00 0.00 C ATOM 294 ND1 HIS A 19 -8.464 0.731 -3.831 1.00 0.00 N ATOM 295 CD2 HIS A 19 -6.951 1.687 -2.586 1.00 0.00 C ATOM 296 CE1 HIS A 19 -7.290 0.427 -4.346 1.00 0.00 C ATOM 297 NE2 HIS A 19 -6.356 0.993 -3.611 1.00 0.00 N ATOM 0 H HIS A 19 -11.135 2.626 -0.117 1.00 0.00 H new ATOM 0 HA HIS A 19 -10.239 0.153 -1.300 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -10.272 2.282 -2.542 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -9.132 2.977 -1.407 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -6.446 2.255 -1.818 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -7.123 -0.183 -5.222 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -5.352 0.927 -3.776 1.00 0.00 H new ATOM 305 N ASP A 20 -8.365 -0.507 0.115 1.00 0.00 N ATOM 306 CA ASP A 20 -7.272 -0.962 0.945 1.00 0.00 C ATOM 307 C ASP A 20 -5.969 -0.758 0.182 1.00 0.00 C ATOM 308 O ASP A 20 -5.710 -1.451 -0.801 1.00 0.00 O ATOM 309 CB ASP A 20 -7.478 -2.440 1.303 1.00 0.00 C ATOM 310 CG ASP A 20 -6.602 -2.904 2.443 1.00 0.00 C ATOM 311 OD1 ASP A 20 -5.876 -3.909 2.272 1.00 0.00 O ATOM 312 OD2 ASP A 20 -6.660 -2.269 3.530 1.00 0.00 O ATOM 0 H ASP A 20 -8.764 -1.228 -0.486 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.233 -0.394 1.874 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.523 -2.601 1.568 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.274 -3.052 0.424 1.00 0.00 H new ATOM 388 N TYR A 27 -8.730 -11.915 0.794 1.00 0.00 N ATOM 389 CA TYR A 27 -9.804 -11.879 -0.173 1.00 0.00 C ATOM 390 C TYR A 27 -10.143 -13.298 -0.591 1.00 0.00 C ATOM 391 O TYR A 27 -9.249 -14.082 -0.922 1.00 0.00 O ATOM 392 CB TYR A 27 -9.448 -11.001 -1.397 1.00 0.00 C ATOM 393 CG TYR A 27 -8.229 -11.451 -2.191 1.00 0.00 C ATOM 394 CD1 TYR A 27 -8.359 -12.314 -3.276 1.00 0.00 C ATOM 395 CD2 TYR A 27 -6.955 -11.002 -1.859 1.00 0.00 C ATOM 396 CE1 TYR A 27 -7.256 -12.715 -4.004 1.00 0.00 C ATOM 397 CE2 TYR A 27 -5.848 -11.402 -2.583 1.00 0.00 C ATOM 398 CZ TYR A 27 -6.004 -12.260 -3.655 1.00 0.00 C ATOM 399 OH TYR A 27 -4.903 -12.656 -4.389 1.00 0.00 O ATOM 0 HA TYR A 27 -10.678 -11.421 0.290 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -10.308 -10.975 -2.067 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.281 -9.980 -1.054 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.338 -12.676 -3.553 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.829 -10.330 -1.023 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -7.375 -13.383 -4.844 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.865 -11.046 -2.312 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.095 -12.246 -4.014 1.00 0.00 H new ATOM 409 N SER A 28 -11.411 -13.650 -0.532 1.00 0.00 N ATOM 410 CA SER A 28 -11.827 -14.986 -0.898 1.00 0.00 C ATOM 411 C SER A 28 -11.630 -15.217 -2.399 1.00 0.00 C ATOM 412 O SER A 28 -11.183 -16.280 -2.824 1.00 0.00 O ATOM 413 CB SER A 28 -13.288 -15.205 -0.516 1.00 0.00 C ATOM 414 OG SER A 28 -13.512 -14.874 0.849 1.00 0.00 O ATOM 0 H SER A 28 -12.167 -13.033 -0.236 1.00 0.00 H new ATOM 0 HA SER A 28 -11.211 -15.703 -0.355 1.00 0.00 H new ATOM 0 HB2 SER A 28 -13.929 -14.595 -1.152 1.00 0.00 H new ATOM 0 HB3 SER A 28 -13.562 -16.245 -0.691 1.00 0.00 H new ATOM 0 HG SER A 28 -14.455 -15.021 1.071 1.00 0.00 H new ATOM 420 N SER A 29 -11.953 -14.199 -3.181 1.00 0.00 N ATOM 421 CA SER A 29 -11.822 -14.251 -4.624 1.00 0.00 C ATOM 422 C SER A 29 -11.938 -12.844 -5.197 1.00 0.00 C ATOM 423 O SER A 29 -12.603 -11.984 -4.609 1.00 0.00 O ATOM 424 CB SER A 29 -12.902 -15.169 -5.228 1.00 0.00 C ATOM 425 OG SER A 29 -12.865 -15.154 -6.647 1.00 0.00 O ATOM 0 H SER A 29 -12.314 -13.312 -2.829 1.00 0.00 H new ATOM 0 HA SER A 29 -10.845 -14.661 -4.880 1.00 0.00 H new ATOM 0 HB2 SER A 29 -12.756 -16.188 -4.870 1.00 0.00 H new ATOM 0 HB3 SER A 29 -13.886 -14.849 -4.885 1.00 0.00 H new ATOM 0 HG SER A 29 -13.314 -15.953 -6.994 1.00 0.00 H new ATOM 431 N LYS A 30 -11.282 -12.608 -6.323 1.00 0.00 N ATOM 432 CA LYS A 30 -11.334 -11.311 -6.986 1.00 0.00 C ATOM 433 C LYS A 30 -12.749 -11.029 -7.460 1.00 0.00 C ATOM 434 O LYS A 30 -13.302 -9.962 -7.199 1.00 0.00 O ATOM 435 CB LYS A 30 -10.406 -11.310 -8.190 1.00 0.00 C ATOM 436 CG LYS A 30 -10.265 -9.955 -8.862 1.00 0.00 C ATOM 437 CD LYS A 30 -9.421 -10.069 -10.107 1.00 0.00 C ATOM 438 CE LYS A 30 -9.224 -8.722 -10.789 1.00 0.00 C ATOM 439 NZ LYS A 30 -8.384 -7.809 -9.980 1.00 0.00 N ATOM 0 H LYS A 30 -10.704 -13.300 -6.800 1.00 0.00 H new ATOM 0 HA LYS A 30 -11.022 -10.543 -6.278 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.420 -11.652 -7.876 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.775 -12.030 -8.921 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.250 -9.565 -9.118 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.810 -9.245 -8.171 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.449 -10.490 -9.849 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.894 -10.762 -10.803 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.760 -8.873 -11.764 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.195 -8.260 -10.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.134 -6.974 -10.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.911 -7.509 -9.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.516 -8.302 -9.689 1.00 0.00 H new ATOM 453 N GLU A 31 -13.348 -12.014 -8.130 1.00 0.00 N ATOM 454 CA GLU A 31 -14.680 -11.855 -8.661 1.00 0.00 C ATOM 455 C GLU A 31 -15.683 -11.749 -7.542 1.00 0.00 C ATOM 456 O GLU A 31 -16.622 -11.022 -7.650 1.00 0.00 O ATOM 457 CB GLU A 31 -15.061 -12.999 -9.598 1.00 0.00 C ATOM 458 CG GLU A 31 -15.270 -14.319 -8.898 1.00 0.00 C ATOM 459 CD GLU A 31 -15.640 -15.430 -9.847 1.00 0.00 C ATOM 460 OE1 GLU A 31 -14.733 -16.136 -10.326 1.00 0.00 O ATOM 461 OE2 GLU A 31 -16.846 -15.610 -10.110 1.00 0.00 O ATOM 0 H GLU A 31 -12.924 -12.924 -8.312 1.00 0.00 H new ATOM 0 HA GLU A 31 -14.689 -10.933 -9.242 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -15.975 -12.732 -10.129 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -14.279 -13.117 -10.348 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -14.359 -14.591 -8.365 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -16.056 -14.209 -8.151 1.00 0.00 H new ATOM 468 N ALA A 32 -15.458 -12.478 -6.454 1.00 0.00 N ATOM 469 CA ALA A 32 -16.380 -12.453 -5.330 1.00 0.00 C ATOM 470 C ALA A 32 -16.461 -11.069 -4.740 1.00 0.00 C ATOM 471 O ALA A 32 -17.523 -10.632 -4.310 1.00 0.00 O ATOM 472 CB ALA A 32 -15.971 -13.440 -4.266 1.00 0.00 C ATOM 0 H ALA A 32 -14.651 -13.089 -6.329 1.00 0.00 H new ATOM 0 HA ALA A 32 -17.363 -12.738 -5.704 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -16.680 -13.398 -3.439 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -15.963 -14.446 -4.686 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -14.974 -13.191 -3.903 1.00 0.00 H new ATOM 478 N ALA A 33 -15.337 -10.372 -4.727 1.00 0.00 N ATOM 479 CA ALA A 33 -15.304 -9.039 -4.199 1.00 0.00 C ATOM 480 C ALA A 33 -16.069 -8.098 -5.105 1.00 0.00 C ATOM 481 O ALA A 33 -17.006 -7.451 -4.667 1.00 0.00 O ATOM 482 CB ALA A 33 -13.868 -8.567 -4.023 1.00 0.00 C ATOM 0 H ALA A 33 -14.443 -10.715 -5.078 1.00 0.00 H new ATOM 0 HA ALA A 33 -15.782 -9.042 -3.219 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -13.865 -7.554 -3.621 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -13.348 -9.232 -3.333 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -13.361 -8.577 -4.988 1.00 0.00 H new ATOM 488 N PHE A 34 -15.700 -8.061 -6.387 1.00 0.00 N ATOM 489 CA PHE A 34 -16.376 -7.180 -7.338 1.00 0.00 C ATOM 490 C PHE A 34 -17.842 -7.545 -7.530 1.00 0.00 C ATOM 491 O PHE A 34 -18.706 -6.670 -7.523 1.00 0.00 O ATOM 492 CB PHE A 34 -15.651 -7.160 -8.676 1.00 0.00 C ATOM 493 CG PHE A 34 -14.338 -6.466 -8.595 1.00 0.00 C ATOM 494 CD1 PHE A 34 -13.177 -7.184 -8.370 1.00 0.00 C ATOM 495 CD2 PHE A 34 -14.264 -5.091 -8.722 1.00 0.00 C ATOM 496 CE1 PHE A 34 -11.962 -6.550 -8.273 1.00 0.00 C ATOM 497 CE2 PHE A 34 -13.038 -4.446 -8.630 1.00 0.00 C ATOM 498 CZ PHE A 34 -11.888 -5.183 -8.405 1.00 0.00 C ATOM 0 H PHE A 34 -14.948 -8.623 -6.785 1.00 0.00 H new ATOM 0 HA PHE A 34 -16.347 -6.178 -6.909 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -15.498 -8.183 -9.020 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -16.276 -6.664 -9.419 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -13.226 -8.258 -8.269 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -15.163 -4.517 -8.893 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -11.065 -7.125 -8.093 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -12.982 -3.372 -8.734 1.00 0.00 H new ATOM 0 HZ PHE A 34 -10.933 -4.685 -8.333 1.00 0.00 H new ATOM 508 N GLU A 35 -18.115 -8.831 -7.685 1.00 0.00 N ATOM 509 CA GLU A 35 -19.467 -9.321 -7.906 1.00 0.00 C ATOM 510 C GLU A 35 -20.397 -8.912 -6.779 1.00 0.00 C ATOM 511 O GLU A 35 -21.437 -8.303 -7.018 1.00 0.00 O ATOM 512 CB GLU A 35 -19.472 -10.843 -8.053 1.00 0.00 C ATOM 513 CG GLU A 35 -20.851 -11.435 -8.266 1.00 0.00 C ATOM 514 CD GLU A 35 -20.815 -12.933 -8.432 1.00 0.00 C ATOM 515 OE1 GLU A 35 -21.338 -13.645 -7.558 1.00 0.00 O ATOM 516 OE2 GLU A 35 -20.281 -13.413 -9.453 1.00 0.00 O ATOM 0 H GLU A 35 -17.406 -9.564 -7.661 1.00 0.00 H new ATOM 0 HA GLU A 35 -19.829 -8.871 -8.830 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -18.835 -11.119 -8.893 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -19.031 -11.286 -7.160 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -21.487 -11.182 -7.418 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -21.304 -10.985 -9.150 1.00 0.00 H new ATOM 523 N ALA A 36 -20.012 -9.227 -5.556 1.00 0.00 N ATOM 524 CA ALA A 36 -20.827 -8.892 -4.405 1.00 0.00 C ATOM 525 C ALA A 36 -20.896 -7.391 -4.196 1.00 0.00 C ATOM 526 O ALA A 36 -21.957 -6.850 -3.884 1.00 0.00 O ATOM 527 CB ALA A 36 -20.304 -9.569 -3.159 1.00 0.00 C ATOM 0 H ALA A 36 -19.143 -9.713 -5.335 1.00 0.00 H new ATOM 0 HA ALA A 36 -21.836 -9.255 -4.602 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -20.932 -9.302 -2.309 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -20.321 -10.650 -3.298 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -19.281 -9.244 -2.970 1.00 0.00 H new ATOM 533 N ALA A 37 -19.763 -6.721 -4.372 1.00 0.00 N ATOM 534 CA ALA A 37 -19.690 -5.283 -4.184 1.00 0.00 C ATOM 535 C ALA A 37 -20.626 -4.547 -5.135 1.00 0.00 C ATOM 536 O ALA A 37 -21.428 -3.724 -4.705 1.00 0.00 O ATOM 537 CB ALA A 37 -18.263 -4.797 -4.350 1.00 0.00 C ATOM 0 H ALA A 37 -18.882 -7.155 -4.645 1.00 0.00 H new ATOM 0 HA ALA A 37 -20.016 -5.063 -3.167 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -18.227 -3.717 -4.206 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.625 -5.283 -3.612 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -17.910 -5.041 -5.352 1.00 0.00 H new ATOM 543 N CYS A 38 -20.534 -4.857 -6.424 1.00 0.00 N ATOM 544 CA CYS A 38 -21.402 -4.227 -7.402 1.00 0.00 C ATOM 545 C CYS A 38 -22.865 -4.644 -7.187 1.00 0.00 C ATOM 546 O CYS A 38 -23.789 -3.850 -7.396 1.00 0.00 O ATOM 547 CB CYS A 38 -20.947 -4.495 -8.836 1.00 0.00 C ATOM 548 SG CYS A 38 -20.918 -6.237 -9.326 1.00 0.00 S ATOM 0 H CYS A 38 -19.874 -5.533 -6.809 1.00 0.00 H new ATOM 0 HA CYS A 38 -21.333 -3.150 -7.250 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -21.606 -3.954 -9.516 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -19.947 -4.082 -8.966 1.00 0.00 H new ATOM 0 HG CYS A 38 -19.906 -6.829 -8.765 1.00 0.00 H new ATOM 554 N ALA A 39 -23.069 -5.901 -6.772 1.00 0.00 N ATOM 555 CA ALA A 39 -24.411 -6.407 -6.487 1.00 0.00 C ATOM 556 C ALA A 39 -25.053 -5.593 -5.370 1.00 0.00 C ATOM 557 O ALA A 39 -26.197 -5.145 -5.486 1.00 0.00 O ATOM 558 CB ALA A 39 -24.363 -7.879 -6.100 1.00 0.00 C ATOM 0 H ALA A 39 -22.323 -6.581 -6.628 1.00 0.00 H new ATOM 0 HA ALA A 39 -25.013 -6.308 -7.390 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -25.373 -8.234 -5.892 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -23.937 -8.457 -6.920 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -23.745 -8.001 -5.210 1.00 0.00 H new ATOM 564 N ALA A 40 -24.302 -5.399 -4.293 1.00 0.00 N ATOM 565 CA ALA A 40 -24.755 -4.586 -3.164 1.00 0.00 C ATOM 566 C ALA A 40 -24.947 -3.146 -3.595 1.00 0.00 C ATOM 567 O ALA A 40 -25.873 -2.470 -3.146 1.00 0.00 O ATOM 568 CB ALA A 40 -23.766 -4.673 -2.012 1.00 0.00 C ATOM 0 H ALA A 40 -23.370 -5.795 -4.175 1.00 0.00 H new ATOM 0 HA ALA A 40 -25.714 -4.974 -2.820 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -24.120 -4.062 -1.182 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -23.676 -5.710 -1.687 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -22.792 -4.310 -2.340 1.00 0.00 H new ATOM 574 N ALA A 41 -24.072 -2.690 -4.487 1.00 0.00 N ATOM 575 CA ALA A 41 -24.125 -1.329 -5.001 1.00 0.00 C ATOM 576 C ALA A 41 -25.437 -1.067 -5.693 1.00 0.00 C ATOM 577 O ALA A 41 -26.029 -0.004 -5.520 1.00 0.00 O ATOM 578 CB ALA A 41 -22.985 -1.080 -5.969 1.00 0.00 C ATOM 0 H ALA A 41 -23.312 -3.251 -4.871 1.00 0.00 H new ATOM 0 HA ALA A 41 -24.031 -0.650 -4.154 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -23.042 -0.058 -6.342 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -22.034 -1.227 -5.457 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -23.059 -1.776 -6.805 1.00 0.00 H new ATOM 584 N SER A 42 -25.903 -2.040 -6.465 1.00 0.00 N ATOM 585 CA SER A 42 -27.144 -1.886 -7.185 1.00 0.00 C ATOM 586 C SER A 42 -28.300 -1.669 -6.215 1.00 0.00 C ATOM 587 O SER A 42 -29.110 -0.766 -6.398 1.00 0.00 O ATOM 588 CB SER A 42 -27.419 -3.105 -8.049 1.00 0.00 C ATOM 589 OG SER A 42 -26.344 -3.351 -8.949 1.00 0.00 O ATOM 0 H SER A 42 -25.438 -2.937 -6.603 1.00 0.00 H new ATOM 0 HA SER A 42 -27.054 -1.012 -7.830 1.00 0.00 H new ATOM 0 HB2 SER A 42 -27.572 -3.977 -7.414 1.00 0.00 H new ATOM 0 HB3 SER A 42 -28.341 -2.955 -8.611 1.00 0.00 H new ATOM 0 HG SER A 42 -25.544 -3.604 -8.442 1.00 0.00 H new ATOM 595 N ASN A 43 -28.354 -2.499 -5.172 1.00 0.00 N ATOM 596 CA ASN A 43 -29.388 -2.384 -4.147 1.00 0.00 C ATOM 597 C ASN A 43 -29.263 -1.056 -3.425 1.00 0.00 C ATOM 598 O ASN A 43 -30.252 -0.353 -3.212 1.00 0.00 O ATOM 599 CB ASN A 43 -29.264 -3.529 -3.124 1.00 0.00 C ATOM 600 CG ASN A 43 -30.298 -3.441 -2.005 1.00 0.00 C ATOM 601 OD1 ASN A 43 -31.435 -3.023 -2.225 1.00 0.00 O ATOM 602 ND2 ASN A 43 -29.903 -3.818 -0.795 1.00 0.00 N ATOM 0 H ASN A 43 -27.692 -3.259 -5.016 1.00 0.00 H new ATOM 0 HA ASN A 43 -30.360 -2.444 -4.636 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -29.374 -4.483 -3.639 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -28.264 -3.515 -2.690 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -30.550 -3.767 -0.008 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -28.952 -4.159 -0.652 1.00 0.00 H new ATOM 609 N ALA A 44 -28.036 -0.711 -3.074 1.00 0.00 N ATOM 610 CA ALA A 44 -27.772 0.494 -2.320 1.00 0.00 C ATOM 611 C ALA A 44 -28.197 1.755 -3.067 1.00 0.00 C ATOM 612 O ALA A 44 -28.966 2.562 -2.545 1.00 0.00 O ATOM 613 CB ALA A 44 -26.300 0.571 -1.952 1.00 0.00 C ATOM 0 H ALA A 44 -27.204 -1.255 -3.303 1.00 0.00 H new ATOM 0 HA ALA A 44 -28.372 0.443 -1.411 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -26.114 1.483 -1.385 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -26.031 -0.294 -1.347 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -25.698 0.580 -2.861 1.00 0.00 H new ATOM 619 N ILE A 45 -27.741 1.900 -4.300 1.00 0.00 N ATOM 620 CA ILE A 45 -28.044 3.097 -5.072 1.00 0.00 C ATOM 621 C ILE A 45 -29.513 3.148 -5.481 1.00 0.00 C ATOM 622 O ILE A 45 -30.141 4.210 -5.431 1.00 0.00 O ATOM 623 CB ILE A 45 -27.108 3.274 -6.311 1.00 0.00 C ATOM 624 CG1 ILE A 45 -27.310 4.660 -6.940 1.00 0.00 C ATOM 625 CG2 ILE A 45 -27.340 2.180 -7.346 1.00 0.00 C ATOM 626 CD1 ILE A 45 -26.951 5.809 -6.019 1.00 0.00 C ATOM 0 H ILE A 45 -27.165 1.212 -4.786 1.00 0.00 H new ATOM 0 HA ILE A 45 -27.849 3.940 -4.409 1.00 0.00 H new ATOM 0 HB ILE A 45 -26.078 3.191 -5.965 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -26.706 4.730 -7.845 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -28.352 4.762 -7.244 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -26.673 2.334 -8.194 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -27.139 1.207 -6.898 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -28.375 2.216 -7.687 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -27.120 6.755 -6.534 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -27.573 5.767 -5.125 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -25.901 5.733 -5.735 1.00 0.00 H new ATOM 638 N LYS A 46 -30.069 2.001 -5.852 1.00 0.00 N ATOM 639 CA LYS A 46 -31.455 1.945 -6.276 1.00 0.00 C ATOM 640 C LYS A 46 -32.389 2.364 -5.140 1.00 0.00 C ATOM 641 O LYS A 46 -33.422 2.997 -5.365 1.00 0.00 O ATOM 642 CB LYS A 46 -31.835 0.550 -6.756 1.00 0.00 C ATOM 643 CG LYS A 46 -33.099 0.531 -7.599 1.00 0.00 C ATOM 644 CD LYS A 46 -33.407 -0.855 -8.139 1.00 0.00 C ATOM 645 CE LYS A 46 -33.807 -1.809 -7.021 1.00 0.00 C ATOM 646 NZ LYS A 46 -34.240 -3.121 -7.543 1.00 0.00 N ATOM 0 H LYS A 46 -29.582 1.105 -5.867 1.00 0.00 H new ATOM 0 HA LYS A 46 -31.565 2.641 -7.107 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -31.012 0.136 -7.338 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -31.973 -0.100 -5.892 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -33.939 0.880 -6.999 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -32.990 1.227 -8.431 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -34.212 -0.792 -8.871 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -32.533 -1.247 -8.659 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -32.964 -1.948 -6.344 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -34.614 -1.366 -6.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -34.503 -3.740 -6.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -35.060 -2.992 -8.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -33.461 -3.556 -8.078 1.00 0.00 H new ATOM 660 N PHE A 47 -32.015 2.001 -3.919 1.00 0.00 N ATOM 661 CA PHE A 47 -32.842 2.280 -2.759 1.00 0.00 C ATOM 662 C PHE A 47 -32.575 3.680 -2.191 1.00 0.00 C ATOM 663 O PHE A 47 -33.360 4.191 -1.396 1.00 0.00 O ATOM 664 CB PHE A 47 -32.599 1.227 -1.678 1.00 0.00 C ATOM 665 CG PHE A 47 -33.804 0.969 -0.808 1.00 0.00 C ATOM 666 CD1 PHE A 47 -34.642 -0.097 -1.072 1.00 0.00 C ATOM 667 CD2 PHE A 47 -34.099 1.796 0.266 1.00 0.00 C ATOM 668 CE1 PHE A 47 -35.751 -0.339 -0.284 1.00 0.00 C ATOM 669 CE2 PHE A 47 -35.204 1.560 1.056 1.00 0.00 C ATOM 670 CZ PHE A 47 -36.031 0.492 0.781 1.00 0.00 C ATOM 0 H PHE A 47 -31.144 1.513 -3.710 1.00 0.00 H new ATOM 0 HA PHE A 47 -33.883 2.244 -3.080 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -32.297 0.293 -2.153 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -31.769 1.548 -1.049 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -34.428 -0.750 -1.905 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -33.455 2.635 0.486 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -36.397 -1.177 -0.501 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -35.421 2.211 1.890 1.00 0.00 H new ATOM 0 HZ PHE A 47 -36.897 0.306 1.399 1.00 0.00 H new ATOM 680 N GLY A 48 -31.495 4.306 -2.619 1.00 0.00 N ATOM 681 CA GLY A 48 -31.156 5.619 -2.086 1.00 0.00 C ATOM 682 C GLY A 48 -30.325 5.517 -0.832 1.00 0.00 C ATOM 683 O GLY A 48 -30.242 6.464 -0.041 1.00 0.00 O ATOM 0 H GLY A 48 -30.848 3.940 -3.318 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -30.609 6.187 -2.839 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -32.071 6.172 -1.872 1.00 0.00 H new ATOM 687 N HIS A 49 -29.721 4.356 -0.641 1.00 0.00 N ATOM 688 CA HIS A 49 -28.830 4.125 0.477 1.00 0.00 C ATOM 689 C HIS A 49 -27.614 5.000 0.296 1.00 0.00 C ATOM 690 O HIS A 49 -27.141 5.170 -0.832 1.00 0.00 O ATOM 691 CB HIS A 49 -28.410 2.655 0.527 1.00 0.00 C ATOM 692 CG HIS A 49 -29.537 1.708 0.805 1.00 0.00 C ATOM 693 ND1 HIS A 49 -29.477 0.361 0.520 1.00 0.00 N ATOM 694 CD2 HIS A 49 -30.749 1.913 1.374 1.00 0.00 C ATOM 695 CE1 HIS A 49 -30.598 -0.222 0.904 1.00 0.00 C ATOM 696 NE2 HIS A 49 -31.388 0.697 1.428 1.00 0.00 N ATOM 0 H HIS A 49 -29.836 3.551 -1.256 1.00 0.00 H new ATOM 0 HA HIS A 49 -29.336 4.366 1.412 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -27.950 2.387 -0.424 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -27.647 2.532 1.296 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -31.141 2.858 1.721 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -30.829 -1.272 0.806 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -32.319 0.532 1.810 1.00 0.00 H new ATOM 704 N GLU A 50 -27.121 5.579 1.376 1.00 0.00 N ATOM 705 CA GLU A 50 -25.973 6.455 1.274 1.00 0.00 C ATOM 706 C GLU A 50 -24.788 5.710 0.679 1.00 0.00 C ATOM 707 O GLU A 50 -24.378 4.662 1.186 1.00 0.00 O ATOM 708 CB GLU A 50 -25.611 7.041 2.632 1.00 0.00 C ATOM 709 CG GLU A 50 -24.412 7.982 2.575 1.00 0.00 C ATOM 710 CD GLU A 50 -24.016 8.559 3.921 1.00 0.00 C ATOM 711 OE1 GLU A 50 -22.879 8.300 4.368 1.00 0.00 O ATOM 712 OE2 GLU A 50 -24.811 9.306 4.514 1.00 0.00 O ATOM 0 H GLU A 50 -27.492 5.460 2.319 1.00 0.00 H new ATOM 0 HA GLU A 50 -26.233 7.280 0.611 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -26.471 7.581 3.029 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -25.396 6.229 3.326 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -23.561 7.444 2.157 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -24.638 8.801 1.892 1.00 0.00 H new ATOM 719 N VAL A 51 -24.244 6.259 -0.390 1.00 0.00 N ATOM 720 CA VAL A 51 -23.139 5.644 -1.080 1.00 0.00 C ATOM 721 C VAL A 51 -21.845 6.397 -0.804 1.00 0.00 C ATOM 722 O VAL A 51 -21.749 7.618 -1.012 1.00 0.00 O ATOM 723 CB VAL A 51 -23.400 5.570 -2.621 1.00 0.00 C ATOM 724 CG1 VAL A 51 -23.749 6.936 -3.186 1.00 0.00 C ATOM 725 CG2 VAL A 51 -22.195 4.989 -3.349 1.00 0.00 C ATOM 0 H VAL A 51 -24.557 7.139 -0.799 1.00 0.00 H new ATOM 0 HA VAL A 51 -23.041 4.626 -0.702 1.00 0.00 H new ATOM 0 HB VAL A 51 -24.252 4.909 -2.779 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -23.925 6.852 -4.258 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -24.649 7.312 -2.699 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -22.924 7.626 -3.006 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -22.401 4.948 -4.419 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -21.324 5.619 -3.171 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -21.996 3.983 -2.979 1.00 0.00 H new ATOM 735 N ARG A 52 -20.866 5.682 -0.304 1.00 0.00 N ATOM 736 CA ARG A 52 -19.581 6.259 -0.027 1.00 0.00 C ATOM 737 C ARG A 52 -18.509 5.494 -0.739 1.00 0.00 C ATOM 738 O ARG A 52 -18.505 4.269 -0.748 1.00 0.00 O ATOM 739 CB ARG A 52 -19.305 6.287 1.479 1.00 0.00 C ATOM 740 CG ARG A 52 -20.283 7.145 2.247 1.00 0.00 C ATOM 741 CD ARG A 52 -20.159 8.600 1.836 1.00 0.00 C ATOM 742 NE ARG A 52 -21.217 9.413 2.410 1.00 0.00 N ATOM 743 CZ ARG A 52 -21.906 10.331 1.730 1.00 0.00 C ATOM 744 NH1 ARG A 52 -21.635 10.559 0.453 1.00 0.00 N ATOM 745 NH2 ARG A 52 -22.878 11.013 2.324 1.00 0.00 N ATOM 0 H ARG A 52 -20.941 4.690 -0.080 1.00 0.00 H new ATOM 0 HA ARG A 52 -19.582 7.287 -0.389 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -19.341 5.269 1.868 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -18.294 6.658 1.650 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -21.300 6.796 2.066 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -20.098 7.047 3.317 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -19.190 8.986 2.153 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -20.192 8.675 0.749 1.00 0.00 H new ATOM 0 HE ARG A 52 -21.447 9.273 3.394 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -20.897 10.032 -0.014 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -22.164 11.262 -0.063 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -23.100 10.836 3.304 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -23.402 11.714 1.801 1.00 0.00 H new ATOM 759 N ILE A 53 -17.618 6.213 -1.351 1.00 0.00 N ATOM 760 CA ILE A 53 -16.520 5.627 -2.059 1.00 0.00 C ATOM 761 C ILE A 53 -15.265 6.361 -1.685 1.00 0.00 C ATOM 762 O ILE A 53 -15.128 7.554 -1.945 1.00 0.00 O ATOM 763 CB ILE A 53 -16.712 5.633 -3.619 1.00 0.00 C ATOM 764 CG1 ILE A 53 -17.120 7.032 -4.160 1.00 0.00 C ATOM 765 CG2 ILE A 53 -17.720 4.570 -4.044 1.00 0.00 C ATOM 766 CD1 ILE A 53 -18.581 7.401 -3.949 1.00 0.00 C ATOM 0 H ILE A 53 -17.632 7.233 -1.373 1.00 0.00 H new ATOM 0 HA ILE A 53 -16.458 4.578 -1.770 1.00 0.00 H new ATOM 0 HB ILE A 53 -15.745 5.392 -4.061 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -16.497 7.787 -3.680 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -16.901 7.070 -5.227 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -17.837 4.592 -5.127 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -17.363 3.587 -3.738 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -18.681 4.770 -3.571 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -18.769 8.393 -4.359 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -19.217 6.673 -4.454 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -18.806 7.401 -2.882 1.00 0.00 H new ATOM 778 N THR A 54 -14.364 5.673 -1.051 1.00 0.00 N ATOM 779 CA THR A 54 -13.169 6.299 -0.584 1.00 0.00 C ATOM 780 C THR A 54 -11.933 5.633 -1.161 1.00 0.00 C ATOM 781 O THR A 54 -11.511 4.557 -0.716 1.00 0.00 O ATOM 782 CB THR A 54 -13.119 6.312 0.961 1.00 0.00 C ATOM 783 OG1 THR A 54 -13.376 4.993 1.473 1.00 0.00 O ATOM 784 CG2 THR A 54 -14.155 7.285 1.531 1.00 0.00 C ATOM 0 H THR A 54 -14.436 4.676 -0.846 1.00 0.00 H new ATOM 0 HA THR A 54 -13.180 7.332 -0.931 1.00 0.00 H new ATOM 0 HB THR A 54 -12.124 6.637 1.265 1.00 0.00 H new ATOM 0 HG1 THR A 54 -13.662 4.408 0.741 1.00 0.00 H new ATOM 0 HG21 THR A 54 -14.101 7.277 2.620 1.00 0.00 H new ATOM 0 HG22 THR A 54 -13.950 8.291 1.165 1.00 0.00 H new ATOM 0 HG23 THR A 54 -15.153 6.981 1.215 1.00 0.00 H new ATOM 792 N VAL A 55 -11.387 6.258 -2.186 1.00 0.00 N ATOM 793 CA VAL A 55 -10.162 5.798 -2.820 1.00 0.00 C ATOM 794 C VAL A 55 -9.055 6.844 -2.626 1.00 0.00 C ATOM 795 O VAL A 55 -8.943 7.801 -3.395 1.00 0.00 O ATOM 796 CB VAL A 55 -10.358 5.533 -4.335 1.00 0.00 C ATOM 797 CG1 VAL A 55 -9.107 4.907 -4.937 1.00 0.00 C ATOM 798 CG2 VAL A 55 -11.567 4.644 -4.577 1.00 0.00 C ATOM 0 H VAL A 55 -11.779 7.101 -2.605 1.00 0.00 H new ATOM 0 HA VAL A 55 -9.880 4.857 -2.348 1.00 0.00 H new ATOM 0 HB VAL A 55 -10.535 6.490 -4.825 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -9.265 4.729 -6.001 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -8.262 5.582 -4.804 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -8.897 3.961 -4.438 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -11.684 4.472 -5.647 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -11.424 3.690 -4.070 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -12.461 5.132 -4.188 1.00 0.00 H new