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 -146:sc= 1.17 USER MOD Single : A 6 TYR OH : rot 147:sc= -1.21 USER MOD Single : A 11 SER OG : rot 180:sc= -0.0291 USER MOD Single : A 13 ASN : amide:sc= -0.521 K(o=-0.52,f=-7.5!) USER MOD Single : A 19 HIS : no HD1:sc= -0.0786 X(o=-0.079,f=-0.079) 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 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -100:sc= 0.0817 (180deg=-0.0543) USER MOD Single : A 38 CYS SG : rot -77:sc= 0.602 USER MOD Single : A 42 SER OG : rot 20:sc= 0.453 USER MOD Single : A 43 ASN : amide:sc=-0.00831 X(o=-0.0083,f=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= -8.32! C(o=-8.3!,f=-13!) USER MOD Single : A 54 THR OG1 : rot -11:sc= 0.413 USER MOD ----------------------------------------------------------------- ATOM 47 N ALA A 4 -5.540 -5.738 -6.583 1.00 0.00 N ATOM 48 CA ALA A 4 -6.277 -4.504 -6.406 1.00 0.00 C ATOM 49 C ALA A 4 -7.585 -4.791 -5.692 1.00 0.00 C ATOM 50 O ALA A 4 -8.599 -5.117 -6.323 1.00 0.00 O ATOM 51 CB ALA A 4 -6.529 -3.826 -7.747 1.00 0.00 C ATOM 0 HA ALA A 4 -5.684 -3.822 -5.797 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.084 -2.901 -7.589 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.576 -3.600 -8.225 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.108 -4.491 -8.388 1.00 0.00 H new ATOM 57 N TYR A 5 -7.547 -4.708 -4.379 1.00 0.00 N ATOM 58 CA TYR A 5 -8.701 -5.005 -3.560 1.00 0.00 C ATOM 59 C TYR A 5 -9.303 -3.755 -2.951 1.00 0.00 C ATOM 60 O TYR A 5 -8.595 -2.856 -2.499 1.00 0.00 O ATOM 61 CB TYR A 5 -8.338 -6.001 -2.449 1.00 0.00 C ATOM 62 CG TYR A 5 -9.476 -6.296 -1.484 1.00 0.00 C ATOM 63 CD1 TYR A 5 -10.592 -7.017 -1.888 1.00 0.00 C ATOM 64 CD2 TYR A 5 -9.422 -5.863 -0.166 1.00 0.00 C ATOM 65 CE1 TYR A 5 -11.627 -7.290 -1.006 1.00 0.00 C ATOM 66 CE2 TYR A 5 -10.449 -6.133 0.723 1.00 0.00 C ATOM 67 CZ TYR A 5 -11.547 -6.846 0.301 1.00 0.00 C ATOM 68 OH TYR A 5 -12.572 -7.122 1.188 1.00 0.00 O ATOM 0 H TYR A 5 -6.718 -4.434 -3.852 1.00 0.00 H new ATOM 0 HA TYR A 5 -9.448 -5.453 -4.215 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -8.012 -6.935 -2.906 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.491 -5.608 -1.886 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -10.655 -7.371 -2.906 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -8.562 -5.304 0.173 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -12.491 -7.846 -1.338 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -10.388 -5.785 1.744 1.00 0.00 H new ATOM 0 HH TYR A 5 -12.667 -6.378 1.819 1.00 0.00 H new ATOM 78 N TYR A 6 -10.609 -3.696 -2.969 1.00 0.00 N ATOM 79 CA TYR A 6 -11.323 -2.647 -2.315 1.00 0.00 C ATOM 80 C TYR A 6 -12.291 -3.270 -1.324 1.00 0.00 C ATOM 81 O TYR A 6 -13.090 -4.139 -1.676 1.00 0.00 O ATOM 82 CB TYR A 6 -12.033 -1.721 -3.324 1.00 0.00 C ATOM 83 CG TYR A 6 -13.060 -2.404 -4.195 1.00 0.00 C ATOM 84 CD1 TYR A 6 -14.409 -2.303 -3.908 1.00 0.00 C ATOM 85 CD2 TYR A 6 -12.679 -3.144 -5.304 1.00 0.00 C ATOM 86 CE1 TYR A 6 -15.350 -2.919 -4.696 1.00 0.00 C ATOM 87 CE2 TYR A 6 -13.616 -3.762 -6.096 1.00 0.00 C ATOM 88 CZ TYR A 6 -14.950 -3.646 -5.787 1.00 0.00 C ATOM 89 OH TYR A 6 -15.887 -4.267 -6.573 1.00 0.00 O ATOM 0 H TYR A 6 -11.203 -4.379 -3.440 1.00 0.00 H new ATOM 0 HA TYR A 6 -10.623 -2.009 -1.776 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -12.520 -0.915 -2.776 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -11.281 -1.261 -3.965 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -14.728 -1.730 -3.050 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -11.631 -3.236 -5.549 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -16.400 -2.831 -4.457 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -13.306 -4.336 -6.957 1.00 0.00 H new ATOM 0 HH TYR A 6 -15.578 -4.279 -7.503 1.00 0.00 H new ATOM 99 N ASP A 7 -12.188 -2.852 -0.097 1.00 0.00 N ATOM 100 CA ASP A 7 -12.975 -3.397 0.971 1.00 0.00 C ATOM 101 C ASP A 7 -14.262 -2.619 1.129 1.00 0.00 C ATOM 102 O ASP A 7 -14.257 -1.453 1.527 1.00 0.00 O ATOM 103 CB ASP A 7 -12.166 -3.369 2.260 1.00 0.00 C ATOM 104 CG ASP A 7 -12.811 -4.139 3.378 1.00 0.00 C ATOM 105 OD1 ASP A 7 -13.209 -5.306 3.153 1.00 0.00 O ATOM 106 OD2 ASP A 7 -12.893 -3.601 4.495 1.00 0.00 O ATOM 0 H ASP A 7 -11.547 -2.114 0.195 1.00 0.00 H new ATOM 0 HA ASP A 7 -13.234 -4.430 0.737 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -11.175 -3.780 2.069 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -12.027 -2.334 2.572 1.00 0.00 H new ATOM 111 N ILE A 8 -15.356 -3.255 0.789 1.00 0.00 N ATOM 112 CA ILE A 8 -16.656 -2.623 0.864 1.00 0.00 C ATOM 113 C ILE A 8 -17.291 -2.802 2.223 1.00 0.00 C ATOM 114 O ILE A 8 -17.035 -3.787 2.926 1.00 0.00 O ATOM 115 CB ILE A 8 -17.628 -3.163 -0.207 1.00 0.00 C ATOM 116 CG1 ILE A 8 -17.816 -4.680 -0.051 1.00 0.00 C ATOM 117 CG2 ILE A 8 -17.133 -2.815 -1.599 1.00 0.00 C ATOM 118 CD1 ILE A 8 -18.885 -5.263 -0.951 1.00 0.00 C ATOM 0 H ILE A 8 -15.374 -4.218 0.454 1.00 0.00 H new ATOM 0 HA ILE A 8 -16.478 -1.563 0.684 1.00 0.00 H new ATOM 0 HB ILE A 8 -18.599 -2.688 -0.065 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -16.869 -5.177 -0.260 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -18.069 -4.900 0.986 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -17.831 -3.204 -2.341 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -17.062 -1.732 -1.700 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -16.150 -3.259 -1.757 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -18.957 -6.337 -0.782 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -19.844 -4.795 -0.727 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -18.625 -5.077 -1.993 1.00 0.00 H new ATOM 130 N VAL A 9 -18.114 -1.851 2.583 1.00 0.00 N ATOM 131 CA VAL A 9 -18.866 -1.909 3.809 1.00 0.00 C ATOM 132 C VAL A 9 -20.327 -2.024 3.438 1.00 0.00 C ATOM 133 O VAL A 9 -20.814 -1.254 2.617 1.00 0.00 O ATOM 134 CB VAL A 9 -18.654 -0.636 4.668 1.00 0.00 C ATOM 135 CG1 VAL A 9 -19.410 -0.737 5.987 1.00 0.00 C ATOM 136 CG2 VAL A 9 -17.173 -0.387 4.915 1.00 0.00 C ATOM 0 H VAL A 9 -18.282 -1.010 2.031 1.00 0.00 H new ATOM 0 HA VAL A 9 -18.532 -2.762 4.399 1.00 0.00 H new ATOM 0 HB VAL A 9 -19.053 0.213 4.112 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -19.245 0.168 6.571 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -20.476 -0.851 5.788 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -19.051 -1.601 6.547 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -17.051 0.512 5.520 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -16.743 -1.240 5.441 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -16.662 -0.254 3.961 1.00 0.00 H new ATOM 146 N GLY A 10 -21.028 -2.964 4.029 1.00 0.00 N ATOM 147 CA GLY A 10 -22.401 -3.165 3.652 1.00 0.00 C ATOM 148 C GLY A 10 -23.346 -2.741 4.730 1.00 0.00 C ATOM 149 O GLY A 10 -23.379 -3.328 5.815 1.00 0.00 O ATOM 0 H GLY A 10 -20.677 -3.587 4.756 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -22.613 -2.603 2.742 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -22.563 -4.218 3.421 1.00 0.00 H new ATOM 153 N SER A 11 -24.107 -1.711 4.443 1.00 0.00 N ATOM 154 CA SER A 11 -25.033 -1.154 5.389 1.00 0.00 C ATOM 155 C SER A 11 -26.209 -0.514 4.674 1.00 0.00 C ATOM 156 O SER A 11 -26.039 0.145 3.651 1.00 0.00 O ATOM 157 CB SER A 11 -24.314 -0.120 6.235 1.00 0.00 C ATOM 158 OG SER A 11 -23.298 -0.731 7.019 1.00 0.00 O ATOM 0 H SER A 11 -24.098 -1.236 3.540 1.00 0.00 H new ATOM 0 HA SER A 11 -25.416 -1.951 6.026 1.00 0.00 H new ATOM 0 HB2 SER A 11 -23.875 0.642 5.591 1.00 0.00 H new ATOM 0 HB3 SER A 11 -25.028 0.385 6.886 1.00 0.00 H new ATOM 0 HG SER A 11 -22.845 -0.048 7.556 1.00 0.00 H new ATOM 164 N ASP A 12 -27.398 -0.719 5.211 1.00 0.00 N ATOM 165 CA ASP A 12 -28.600 -0.144 4.654 1.00 0.00 C ATOM 166 C ASP A 12 -28.673 1.361 4.844 1.00 0.00 C ATOM 167 O ASP A 12 -29.376 2.043 4.106 1.00 0.00 O ATOM 168 CB ASP A 12 -29.852 -0.809 5.229 1.00 0.00 C ATOM 169 CG ASP A 12 -30.077 -2.190 4.665 1.00 0.00 C ATOM 170 OD1 ASP A 12 -30.618 -2.289 3.545 1.00 0.00 O ATOM 171 OD2 ASP A 12 -29.712 -3.180 5.328 1.00 0.00 O ATOM 0 H ASP A 12 -27.553 -1.288 6.043 1.00 0.00 H new ATOM 0 HA ASP A 12 -28.559 -0.335 3.582 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -29.762 -0.872 6.313 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -30.721 -0.186 5.017 1.00 0.00 H new ATOM 176 N ASN A 13 -27.970 1.891 5.822 1.00 0.00 N ATOM 177 CA ASN A 13 -27.998 3.336 6.014 1.00 0.00 C ATOM 178 C ASN A 13 -26.660 4.002 5.718 1.00 0.00 C ATOM 179 O ASN A 13 -26.629 5.119 5.205 1.00 0.00 O ATOM 180 CB ASN A 13 -28.483 3.704 7.425 1.00 0.00 C ATOM 181 CG ASN A 13 -27.756 2.966 8.546 1.00 0.00 C ATOM 182 OD1 ASN A 13 -26.601 2.563 8.411 1.00 0.00 O ATOM 183 ND2 ASN A 13 -28.438 2.784 9.659 1.00 0.00 N ATOM 0 H ASN A 13 -27.389 1.370 6.479 1.00 0.00 H new ATOM 0 HA ASN A 13 -28.712 3.722 5.287 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -28.360 4.777 7.571 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -29.550 3.493 7.498 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -28.010 2.295 10.445 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -29.394 3.132 9.734 1.00 0.00 H new ATOM 190 N ARG A 14 -25.559 3.312 5.985 1.00 0.00 N ATOM 191 CA ARG A 14 -24.244 3.888 5.732 1.00 0.00 C ATOM 192 C ARG A 14 -23.412 2.953 4.892 1.00 0.00 C ATOM 193 O ARG A 14 -22.640 2.149 5.410 1.00 0.00 O ATOM 194 CB ARG A 14 -23.495 4.205 7.037 1.00 0.00 C ATOM 195 CG ARG A 14 -24.251 5.090 8.017 1.00 0.00 C ATOM 196 CD ARG A 14 -24.670 6.416 7.395 1.00 0.00 C ATOM 197 NE ARG A 14 -23.555 7.154 6.800 1.00 0.00 N ATOM 198 CZ ARG A 14 -22.699 7.920 7.472 1.00 0.00 C ATOM 199 NH1 ARG A 14 -22.713 7.951 8.800 1.00 0.00 N ATOM 200 NH2 ARG A 14 -21.825 8.656 6.807 1.00 0.00 N ATOM 0 H ARG A 14 -25.548 2.368 6.371 1.00 0.00 H new ATOM 0 HA ARG A 14 -24.402 4.823 5.195 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -23.250 3.266 7.534 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -22.551 4.690 6.787 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -25.136 4.562 8.372 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -23.624 5.282 8.888 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -25.422 6.228 6.629 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -25.140 7.035 8.159 1.00 0.00 H new ATOM 0 HE ARG A 14 -23.424 7.075 5.792 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -23.385 7.383 9.316 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -22.052 8.542 9.303 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -21.811 8.634 5.787 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -21.165 9.246 7.314 1.00 0.00 H new ATOM 214 N TRP A 15 -23.556 3.068 3.611 1.00 0.00 N ATOM 215 CA TRP A 15 -22.849 2.223 2.695 1.00 0.00 C ATOM 216 C TRP A 15 -21.622 2.960 2.165 1.00 0.00 C ATOM 217 O TRP A 15 -21.703 4.129 1.775 1.00 0.00 O ATOM 218 CB TRP A 15 -23.811 1.796 1.566 1.00 0.00 C ATOM 219 CG TRP A 15 -23.129 1.374 0.319 1.00 0.00 C ATOM 220 CD1 TRP A 15 -22.727 2.193 -0.669 1.00 0.00 C ATOM 221 CD2 TRP A 15 -22.772 0.052 -0.080 1.00 0.00 C ATOM 222 NE1 TRP A 15 -22.123 1.479 -1.669 1.00 0.00 N ATOM 223 CE2 TRP A 15 -22.137 0.156 -1.332 1.00 0.00 C ATOM 224 CE3 TRP A 15 -22.918 -1.205 0.497 1.00 0.00 C ATOM 225 CZ2 TRP A 15 -21.652 -0.950 -2.017 1.00 0.00 C ATOM 226 CZ3 TRP A 15 -22.434 -2.309 -0.182 1.00 0.00 C ATOM 227 CH2 TRP A 15 -21.805 -2.171 -1.425 1.00 0.00 C ATOM 0 H TRP A 15 -24.168 3.752 3.166 1.00 0.00 H new ATOM 0 HA TRP A 15 -22.494 1.321 3.193 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -24.432 0.975 1.924 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -24.480 2.626 1.339 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -22.862 3.265 -0.673 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -21.728 1.871 -2.524 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -23.400 -1.317 1.457 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -21.173 -0.849 -2.980 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -22.543 -3.291 0.253 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -21.432 -3.051 -1.928 1.00 0.00 H new ATOM 238 N GLY A 16 -20.486 2.287 2.163 1.00 0.00 N ATOM 239 CA GLY A 16 -19.273 2.926 1.732 1.00 0.00 C ATOM 240 C GLY A 16 -18.273 1.970 1.113 1.00 0.00 C ATOM 241 O GLY A 16 -18.215 0.795 1.479 1.00 0.00 O ATOM 0 H GLY A 16 -20.385 1.314 2.451 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -19.518 3.702 1.007 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -18.810 3.422 2.585 1.00 0.00 H new ATOM 245 N ILE A 17 -17.495 2.477 0.164 1.00 0.00 N ATOM 246 CA ILE A 17 -16.459 1.693 -0.505 1.00 0.00 C ATOM 247 C ILE A 17 -15.082 2.181 -0.057 1.00 0.00 C ATOM 248 O ILE A 17 -14.761 3.358 -0.220 1.00 0.00 O ATOM 249 CB ILE A 17 -16.545 1.824 -2.065 1.00 0.00 C ATOM 250 CG1 ILE A 17 -17.958 1.468 -2.588 1.00 0.00 C ATOM 251 CG2 ILE A 17 -15.507 0.933 -2.737 1.00 0.00 C ATOM 252 CD1 ILE A 17 -18.943 2.620 -2.562 1.00 0.00 C ATOM 0 H ILE A 17 -17.563 3.440 -0.164 1.00 0.00 H new ATOM 0 HA ILE A 17 -16.612 0.648 -0.234 1.00 0.00 H new ATOM 0 HB ILE A 17 -16.340 2.865 -2.316 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -17.872 1.102 -3.611 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -18.358 0.650 -1.989 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -15.583 1.038 -3.819 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -14.509 1.229 -2.413 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -15.685 -0.106 -2.460 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -19.907 2.284 -2.945 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -19.063 2.973 -1.538 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -18.569 3.433 -3.185 1.00 0.00 H new ATOM 264 N ARG A 18 -14.278 1.295 0.512 1.00 0.00 N ATOM 265 CA ARG A 18 -12.935 1.665 0.955 1.00 0.00 C ATOM 266 C ARG A 18 -11.872 0.957 0.121 1.00 0.00 C ATOM 267 O ARG A 18 -11.817 -0.256 0.095 1.00 0.00 O ATOM 268 CB ARG A 18 -12.728 1.299 2.431 1.00 0.00 C ATOM 269 CG ARG A 18 -11.368 1.724 2.979 1.00 0.00 C ATOM 270 CD ARG A 18 -11.150 1.247 4.409 1.00 0.00 C ATOM 271 NE ARG A 18 -11.109 -0.219 4.492 1.00 0.00 N ATOM 272 CZ ARG A 18 -10.006 -0.975 4.294 1.00 0.00 C ATOM 273 NH1 ARG A 18 -8.841 -0.407 3.990 1.00 0.00 N ATOM 274 NH2 ARG A 18 -10.078 -2.297 4.402 1.00 0.00 N ATOM 0 H ARG A 18 -14.527 0.320 0.679 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.837 2.743 0.829 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.513 1.766 3.026 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.837 0.221 2.549 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.580 1.325 2.340 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.287 2.810 2.944 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.217 1.659 4.792 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -11.950 1.625 5.045 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.978 -0.703 4.716 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.775 0.607 3.905 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.014 -0.986 3.843 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.966 -2.742 4.634 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.245 -2.867 4.252 1.00 0.00 H new ATOM 288 N HIS A 19 -11.032 1.712 -0.556 1.00 0.00 N ATOM 289 CA HIS A 19 -9.946 1.109 -1.319 1.00 0.00 C ATOM 290 C HIS A 19 -8.819 0.715 -0.378 1.00 0.00 C ATOM 291 O HIS A 19 -8.287 1.556 0.350 1.00 0.00 O ATOM 292 CB HIS A 19 -9.436 2.073 -2.396 1.00 0.00 C ATOM 293 CG HIS A 19 -8.244 1.573 -3.167 1.00 0.00 C ATOM 294 ND1 HIS A 19 -6.970 2.075 -2.996 1.00 0.00 N ATOM 295 CD2 HIS A 19 -8.145 0.625 -4.127 1.00 0.00 C ATOM 296 CE1 HIS A 19 -6.141 1.459 -3.816 1.00 0.00 C ATOM 297 NE2 HIS A 19 -6.825 0.573 -4.512 1.00 0.00 N ATOM 0 H HIS A 19 -11.074 2.730 -0.597 1.00 0.00 H new ATOM 0 HA HIS A 19 -10.321 0.217 -1.820 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -10.246 2.277 -3.096 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -9.176 3.021 -1.924 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.951 0.022 -4.518 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.081 1.648 -3.903 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.439 -0.050 -5.221 1.00 0.00 H new ATOM 305 N ASP A 20 -8.465 -0.557 -0.387 1.00 0.00 N ATOM 306 CA ASP A 20 -7.407 -1.054 0.474 1.00 0.00 C ATOM 307 C ASP A 20 -6.077 -0.802 -0.233 1.00 0.00 C ATOM 308 O ASP A 20 -5.796 -1.402 -1.269 1.00 0.00 O ATOM 309 CB ASP A 20 -7.630 -2.553 0.744 1.00 0.00 C ATOM 310 CG ASP A 20 -7.014 -3.029 2.048 1.00 0.00 C ATOM 311 OD1 ASP A 20 -6.353 -4.091 2.051 1.00 0.00 O ATOM 312 OD2 ASP A 20 -7.230 -2.354 3.087 1.00 0.00 O ATOM 0 H ASP A 20 -8.895 -1.266 -0.982 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.404 -0.544 1.437 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.701 -2.756 0.761 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.209 -3.130 -0.080 1.00 0.00 H new ATOM 388 N TYR A 27 -8.498 -11.057 -0.385 1.00 0.00 N ATOM 389 CA TYR A 27 -9.733 -11.617 -0.852 1.00 0.00 C ATOM 390 C TYR A 27 -9.460 -12.868 -1.687 1.00 0.00 C ATOM 391 O TYR A 27 -8.408 -12.969 -2.340 1.00 0.00 O ATOM 392 CB TYR A 27 -10.501 -10.571 -1.641 1.00 0.00 C ATOM 393 CG TYR A 27 -11.969 -10.844 -1.741 1.00 0.00 C ATOM 394 CD1 TYR A 27 -12.543 -11.154 -2.942 1.00 0.00 C ATOM 395 CD2 TYR A 27 -12.781 -10.783 -0.616 1.00 0.00 C ATOM 396 CE1 TYR A 27 -13.886 -11.400 -3.047 1.00 0.00 C ATOM 397 CE2 TYR A 27 -14.137 -11.029 -0.703 1.00 0.00 C ATOM 398 CZ TYR A 27 -14.685 -11.338 -1.925 1.00 0.00 C ATOM 399 OH TYR A 27 -16.032 -11.585 -2.029 1.00 0.00 O ATOM 0 HA TYR A 27 -10.346 -11.917 -0.002 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -10.353 -9.597 -1.174 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -10.084 -10.509 -2.646 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -11.925 -11.206 -3.826 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -12.345 -10.539 0.342 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -14.318 -11.642 -4.007 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -14.759 -10.979 0.178 1.00 0.00 H new ATOM 0 HH TYR A 27 -16.449 -11.501 -1.146 1.00 0.00 H new ATOM 409 N SER A 28 -10.403 -13.808 -1.672 1.00 0.00 N ATOM 410 CA SER A 28 -10.225 -15.100 -2.334 1.00 0.00 C ATOM 411 C SER A 28 -10.054 -14.965 -3.860 1.00 0.00 C ATOM 412 O SER A 28 -9.186 -15.615 -4.450 1.00 0.00 O ATOM 413 CB SER A 28 -11.427 -16.008 -2.029 1.00 0.00 C ATOM 414 OG SER A 28 -11.133 -17.378 -2.291 1.00 0.00 O ATOM 0 H SER A 28 -11.304 -13.698 -1.206 1.00 0.00 H new ATOM 0 HA SER A 28 -9.308 -15.540 -1.942 1.00 0.00 H new ATOM 0 HB2 SER A 28 -11.716 -15.891 -0.984 1.00 0.00 H new ATOM 0 HB3 SER A 28 -12.280 -15.697 -2.632 1.00 0.00 H new ATOM 0 HG SER A 28 -11.918 -17.926 -2.085 1.00 0.00 H new ATOM 420 N SER A 29 -10.850 -14.113 -4.488 1.00 0.00 N ATOM 421 CA SER A 29 -10.759 -13.929 -5.928 1.00 0.00 C ATOM 422 C SER A 29 -11.229 -12.539 -6.334 1.00 0.00 C ATOM 423 O SER A 29 -12.091 -11.950 -5.690 1.00 0.00 O ATOM 424 CB SER A 29 -11.568 -15.012 -6.660 1.00 0.00 C ATOM 425 OG SER A 29 -12.898 -15.077 -6.173 1.00 0.00 O ATOM 0 H SER A 29 -11.560 -13.543 -4.028 1.00 0.00 H new ATOM 0 HA SER A 29 -9.712 -14.025 -6.216 1.00 0.00 H new ATOM 0 HB2 SER A 29 -11.580 -14.800 -7.729 1.00 0.00 H new ATOM 0 HB3 SER A 29 -11.084 -15.980 -6.532 1.00 0.00 H new ATOM 0 HG SER A 29 -13.390 -15.773 -6.657 1.00 0.00 H new ATOM 431 N LYS A 30 -10.664 -12.029 -7.406 1.00 0.00 N ATOM 432 CA LYS A 30 -10.987 -10.697 -7.893 1.00 0.00 C ATOM 433 C LYS A 30 -12.445 -10.594 -8.359 1.00 0.00 C ATOM 434 O LYS A 30 -13.132 -9.616 -8.057 1.00 0.00 O ATOM 435 CB LYS A 30 -10.048 -10.321 -9.027 1.00 0.00 C ATOM 436 CG LYS A 30 -10.201 -8.893 -9.488 1.00 0.00 C ATOM 437 CD LYS A 30 -9.218 -8.567 -10.597 1.00 0.00 C ATOM 438 CE LYS A 30 -9.342 -7.122 -11.071 1.00 0.00 C ATOM 439 NZ LYS A 30 -8.766 -6.159 -10.092 1.00 0.00 N ATOM 0 H LYS A 30 -9.969 -12.521 -7.967 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.859 -10.001 -7.064 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.019 -10.482 -8.704 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.225 -10.988 -9.871 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.219 -8.729 -9.841 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.042 -8.218 -8.647 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.202 -8.746 -10.244 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.386 -9.239 -11.438 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.835 -7.011 -12.029 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.393 -6.884 -11.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.532 -5.736 -9.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.108 -6.658 -9.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.256 -5.410 -10.601 1.00 0.00 H new ATOM 453 N GLU A 31 -12.924 -11.614 -9.078 1.00 0.00 N ATOM 454 CA GLU A 31 -14.274 -11.584 -9.620 1.00 0.00 C ATOM 455 C GLU A 31 -15.307 -11.605 -8.525 1.00 0.00 C ATOM 456 O GLU A 31 -16.310 -10.949 -8.628 1.00 0.00 O ATOM 457 CB GLU A 31 -14.524 -12.732 -10.587 1.00 0.00 C ATOM 458 CG GLU A 31 -14.620 -14.090 -9.925 1.00 0.00 C ATOM 459 CD GLU A 31 -14.818 -15.199 -10.929 1.00 0.00 C ATOM 460 OE1 GLU A 31 -15.941 -15.733 -11.015 1.00 0.00 O ATOM 461 OE2 GLU A 31 -13.853 -15.529 -11.653 1.00 0.00 O ATOM 0 H GLU A 31 -12.398 -12.461 -9.293 1.00 0.00 H new ATOM 0 HA GLU A 31 -14.366 -10.648 -10.171 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -15.448 -12.539 -11.131 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -13.720 -12.755 -11.323 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.712 -14.278 -9.352 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -15.449 -14.090 -9.217 1.00 0.00 H new ATOM 468 N ALA A 32 -15.053 -12.363 -7.469 1.00 0.00 N ATOM 469 CA ALA A 32 -15.990 -12.438 -6.367 1.00 0.00 C ATOM 470 C ALA A 32 -16.146 -11.080 -5.723 1.00 0.00 C ATOM 471 O ALA A 32 -17.231 -10.714 -5.272 1.00 0.00 O ATOM 472 CB ALA A 32 -15.551 -13.467 -5.345 1.00 0.00 C ATOM 0 H ALA A 32 -14.212 -12.929 -7.355 1.00 0.00 H new ATOM 0 HA ALA A 32 -16.956 -12.753 -6.761 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -16.273 -13.501 -4.530 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -15.491 -14.447 -5.818 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -14.572 -13.194 -4.951 1.00 0.00 H new ATOM 478 N ALA A 33 -15.058 -10.321 -5.709 1.00 0.00 N ATOM 479 CA ALA A 33 -15.075 -9.000 -5.130 1.00 0.00 C ATOM 480 C ALA A 33 -15.912 -8.073 -5.976 1.00 0.00 C ATOM 481 O ALA A 33 -16.844 -7.471 -5.488 1.00 0.00 O ATOM 482 CB ALA A 33 -13.657 -8.458 -4.994 1.00 0.00 C ATOM 0 H ALA A 33 -14.157 -10.604 -6.094 1.00 0.00 H new ATOM 0 HA ALA A 33 -15.516 -9.062 -4.135 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -13.689 -7.461 -4.555 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -13.075 -9.118 -4.351 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -13.191 -8.407 -5.978 1.00 0.00 H new ATOM 488 N PHE A 34 -15.596 -7.987 -7.258 1.00 0.00 N ATOM 489 CA PHE A 34 -16.343 -7.118 -8.157 1.00 0.00 C ATOM 490 C PHE A 34 -17.774 -7.565 -8.339 1.00 0.00 C ATOM 491 O PHE A 34 -18.688 -6.745 -8.286 1.00 0.00 O ATOM 492 CB PHE A 34 -15.641 -6.977 -9.495 1.00 0.00 C ATOM 493 CG PHE A 34 -14.394 -6.169 -9.390 1.00 0.00 C ATOM 494 CD1 PHE A 34 -13.190 -6.773 -9.099 1.00 0.00 C ATOM 495 CD2 PHE A 34 -14.430 -4.796 -9.564 1.00 0.00 C ATOM 496 CE1 PHE A 34 -12.041 -6.035 -8.979 1.00 0.00 C ATOM 497 CE2 PHE A 34 -13.271 -4.044 -9.449 1.00 0.00 C ATOM 498 CZ PHE A 34 -12.075 -4.675 -9.155 1.00 0.00 C ATOM 0 H PHE A 34 -14.834 -8.503 -7.698 1.00 0.00 H new ATOM 0 HA PHE A 34 -16.377 -6.136 -7.684 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -15.400 -7.966 -9.884 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -16.317 -6.509 -10.211 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -13.151 -7.844 -8.963 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -15.366 -4.308 -9.791 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -11.107 -6.525 -8.745 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -13.301 -2.973 -9.588 1.00 0.00 H new ATOM 0 HZ PHE A 34 -11.168 -4.096 -9.064 1.00 0.00 H new ATOM 508 N GLU A 35 -17.971 -8.858 -8.523 1.00 0.00 N ATOM 509 CA GLU A 35 -19.292 -9.398 -8.734 1.00 0.00 C ATOM 510 C GLU A 35 -20.207 -9.078 -7.562 1.00 0.00 C ATOM 511 O GLU A 35 -21.263 -8.474 -7.733 1.00 0.00 O ATOM 512 CB GLU A 35 -19.235 -10.908 -8.926 1.00 0.00 C ATOM 513 CG GLU A 35 -20.600 -11.520 -9.188 1.00 0.00 C ATOM 514 CD GLU A 35 -20.552 -13.025 -9.321 1.00 0.00 C ATOM 515 OE1 GLU A 35 -20.534 -13.532 -10.466 1.00 0.00 O ATOM 516 OE2 GLU A 35 -20.532 -13.715 -8.279 1.00 0.00 O ATOM 0 H GLU A 35 -17.225 -9.553 -8.530 1.00 0.00 H new ATOM 0 HA GLU A 35 -19.693 -8.934 -9.635 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -18.572 -11.139 -9.760 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -18.801 -11.366 -8.038 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -21.275 -11.253 -8.375 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -21.016 -11.092 -10.100 1.00 0.00 H new ATOM 523 N ALA A 36 -19.780 -9.463 -6.369 1.00 0.00 N ATOM 524 CA ALA A 36 -20.582 -9.242 -5.175 1.00 0.00 C ATOM 525 C ALA A 36 -20.696 -7.770 -4.810 1.00 0.00 C ATOM 526 O ALA A 36 -21.773 -7.301 -4.452 1.00 0.00 O ATOM 527 CB ALA A 36 -20.046 -10.034 -4.007 1.00 0.00 C ATOM 0 H ALA A 36 -18.887 -9.928 -6.202 1.00 0.00 H new ATOM 0 HA ALA A 36 -21.587 -9.594 -5.409 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -20.664 -9.850 -3.128 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -20.066 -11.097 -4.248 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -19.021 -9.728 -3.800 1.00 0.00 H new ATOM 533 N ALA A 37 -19.584 -7.040 -4.896 1.00 0.00 N ATOM 534 CA ALA A 37 -19.578 -5.631 -4.537 1.00 0.00 C ATOM 535 C ALA A 37 -20.488 -4.810 -5.427 1.00 0.00 C ATOM 536 O ALA A 37 -21.236 -3.978 -4.941 1.00 0.00 O ATOM 537 CB ALA A 37 -18.178 -5.067 -4.532 1.00 0.00 C ATOM 0 H ALA A 37 -18.684 -7.402 -5.210 1.00 0.00 H new ATOM 0 HA ALA A 37 -19.972 -5.566 -3.523 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -18.212 -4.012 -4.259 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.570 -5.610 -3.808 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -17.740 -5.171 -5.525 1.00 0.00 H new ATOM 543 N CYS A 38 -20.428 -5.036 -6.736 1.00 0.00 N ATOM 544 CA CYS A 38 -21.293 -4.300 -7.641 1.00 0.00 C ATOM 545 C CYS A 38 -22.751 -4.693 -7.417 1.00 0.00 C ATOM 546 O CYS A 38 -23.655 -3.857 -7.510 1.00 0.00 O ATOM 547 CB CYS A 38 -20.892 -4.474 -9.098 1.00 0.00 C ATOM 548 SG CYS A 38 -21.090 -6.144 -9.755 1.00 0.00 S ATOM 0 H CYS A 38 -19.804 -5.708 -7.183 1.00 0.00 H new ATOM 0 HA CYS A 38 -21.177 -3.240 -7.414 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -21.484 -3.789 -9.705 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -19.849 -4.178 -9.209 1.00 0.00 H new ATOM 0 HG CYS A 38 -20.122 -6.897 -9.324 1.00 0.00 H new ATOM 554 N ALA A 39 -22.974 -5.979 -7.117 1.00 0.00 N ATOM 555 CA ALA A 39 -24.312 -6.476 -6.818 1.00 0.00 C ATOM 556 C ALA A 39 -24.854 -5.775 -5.587 1.00 0.00 C ATOM 557 O ALA A 39 -26.020 -5.370 -5.538 1.00 0.00 O ATOM 558 CB ALA A 39 -24.277 -7.980 -6.591 1.00 0.00 C ATOM 0 H ALA A 39 -22.243 -6.689 -7.076 1.00 0.00 H new ATOM 0 HA ALA A 39 -24.966 -6.268 -7.665 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -25.282 -8.338 -6.369 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -23.906 -8.475 -7.488 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -23.618 -8.206 -5.753 1.00 0.00 H new ATOM 564 N ALA A 40 -24.001 -5.647 -4.591 1.00 0.00 N ATOM 565 CA ALA A 40 -24.333 -4.928 -3.374 1.00 0.00 C ATOM 566 C ALA A 40 -24.540 -3.434 -3.647 1.00 0.00 C ATOM 567 O ALA A 40 -25.420 -2.812 -3.071 1.00 0.00 O ATOM 568 CB ALA A 40 -23.247 -5.139 -2.331 1.00 0.00 C ATOM 0 H ALA A 40 -23.059 -6.037 -4.601 1.00 0.00 H new ATOM 0 HA ALA A 40 -25.273 -5.324 -2.990 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -23.505 -4.596 -1.422 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -23.160 -6.202 -2.106 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -22.296 -4.771 -2.716 1.00 0.00 H new ATOM 574 N ALA A 41 -23.718 -2.869 -4.527 1.00 0.00 N ATOM 575 CA ALA A 41 -23.804 -1.446 -4.871 1.00 0.00 C ATOM 576 C ALA A 41 -25.089 -1.117 -5.601 1.00 0.00 C ATOM 577 O ALA A 41 -25.712 -0.087 -5.327 1.00 0.00 O ATOM 578 CB ALA A 41 -22.598 -1.020 -5.689 1.00 0.00 C ATOM 0 H ALA A 41 -22.981 -3.374 -5.019 1.00 0.00 H new ATOM 0 HA ALA A 41 -23.809 -0.885 -3.937 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -22.680 0.039 -5.934 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -21.689 -1.189 -5.112 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -22.558 -1.603 -6.609 1.00 0.00 H new ATOM 584 N SER A 42 -25.497 -1.974 -6.523 1.00 0.00 N ATOM 585 CA SER A 42 -26.745 -1.751 -7.214 1.00 0.00 C ATOM 586 C SER A 42 -27.899 -1.839 -6.216 1.00 0.00 C ATOM 587 O SER A 42 -28.861 -1.071 -6.287 1.00 0.00 O ATOM 588 CB SER A 42 -26.920 -2.725 -8.383 1.00 0.00 C ATOM 589 OG SER A 42 -26.531 -4.046 -8.029 1.00 0.00 O ATOM 0 H SER A 42 -24.990 -2.814 -6.803 1.00 0.00 H new ATOM 0 HA SER A 42 -26.739 -0.751 -7.648 1.00 0.00 H new ATOM 0 HB2 SER A 42 -27.962 -2.726 -8.703 1.00 0.00 H new ATOM 0 HB3 SER A 42 -26.326 -2.386 -9.232 1.00 0.00 H new ATOM 0 HG SER A 42 -26.532 -4.137 -7.053 1.00 0.00 H new ATOM 595 N ASN A 43 -27.761 -2.761 -5.268 1.00 0.00 N ATOM 596 CA ASN A 43 -28.718 -2.917 -4.172 1.00 0.00 C ATOM 597 C ASN A 43 -28.750 -1.655 -3.317 1.00 0.00 C ATOM 598 O ASN A 43 -29.817 -1.190 -2.910 1.00 0.00 O ATOM 599 CB ASN A 43 -28.325 -4.130 -3.305 1.00 0.00 C ATOM 600 CG ASN A 43 -29.169 -4.276 -2.051 1.00 0.00 C ATOM 601 OD1 ASN A 43 -30.247 -4.864 -2.082 1.00 0.00 O ATOM 602 ND2 ASN A 43 -28.662 -3.771 -0.929 1.00 0.00 N ATOM 0 H ASN A 43 -26.984 -3.421 -5.236 1.00 0.00 H new ATOM 0 HA ASN A 43 -29.711 -3.082 -4.590 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -28.415 -5.038 -3.902 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -27.277 -4.039 -3.020 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -29.172 -3.865 -0.051 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -27.763 -3.290 -0.947 1.00 0.00 H new ATOM 609 N ALA A 44 -27.570 -1.108 -3.059 1.00 0.00 N ATOM 610 CA ALA A 44 -27.425 0.091 -2.258 1.00 0.00 C ATOM 611 C ALA A 44 -28.173 1.258 -2.877 1.00 0.00 C ATOM 612 O ALA A 44 -28.974 1.919 -2.217 1.00 0.00 O ATOM 613 CB ALA A 44 -25.955 0.435 -2.093 1.00 0.00 C ATOM 0 H ALA A 44 -26.687 -1.487 -3.402 1.00 0.00 H new ATOM 0 HA ALA A 44 -27.857 -0.103 -1.276 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -25.858 1.338 -1.490 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -25.442 -0.389 -1.598 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -25.509 0.604 -3.073 1.00 0.00 H new ATOM 619 N ILE A 45 -27.936 1.484 -4.150 1.00 0.00 N ATOM 620 CA ILE A 45 -28.598 2.559 -4.878 1.00 0.00 C ATOM 621 C ILE A 45 -30.095 2.311 -4.930 1.00 0.00 C ATOM 622 O ILE A 45 -30.898 3.231 -4.745 1.00 0.00 O ATOM 623 CB ILE A 45 -28.052 2.697 -6.316 1.00 0.00 C ATOM 624 CG1 ILE A 45 -26.528 2.890 -6.311 1.00 0.00 C ATOM 625 CG2 ILE A 45 -28.742 3.840 -7.057 1.00 0.00 C ATOM 626 CD1 ILE A 45 -26.067 4.143 -5.595 1.00 0.00 C ATOM 0 H ILE A 45 -27.285 0.936 -4.712 1.00 0.00 H new ATOM 0 HA ILE A 45 -28.394 3.488 -4.345 1.00 0.00 H new ATOM 0 HB ILE A 45 -28.272 1.770 -6.846 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -26.064 2.023 -5.840 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -26.173 2.921 -7.341 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -28.339 3.915 -8.067 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -29.813 3.646 -7.108 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -28.567 4.776 -6.526 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -24.980 4.206 -5.636 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -26.500 5.019 -6.079 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -26.389 4.107 -4.554 1.00 0.00 H new ATOM 638 N LYS A 46 -30.457 1.064 -5.166 1.00 0.00 N ATOM 639 CA LYS A 46 -31.856 0.675 -5.260 1.00 0.00 C ATOM 640 C LYS A 46 -32.617 0.986 -3.966 1.00 0.00 C ATOM 641 O LYS A 46 -33.736 1.505 -4.003 1.00 0.00 O ATOM 642 CB LYS A 46 -31.967 -0.817 -5.573 1.00 0.00 C ATOM 643 CG LYS A 46 -33.396 -1.302 -5.775 1.00 0.00 C ATOM 644 CD LYS A 46 -33.444 -2.792 -6.064 1.00 0.00 C ATOM 645 CE LYS A 46 -32.823 -3.122 -7.410 1.00 0.00 C ATOM 646 NZ LYS A 46 -32.852 -4.578 -7.688 1.00 0.00 N ATOM 0 H LYS A 46 -29.798 0.297 -5.297 1.00 0.00 H new ATOM 0 HA LYS A 46 -32.306 1.255 -6.066 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -31.390 -1.033 -6.472 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -31.513 -1.383 -4.760 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -33.984 -1.084 -4.884 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -33.853 -0.756 -6.600 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -32.917 -3.333 -5.278 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -34.479 -3.133 -6.047 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -33.358 -2.591 -8.197 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -31.792 -2.768 -7.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -32.419 -4.763 -8.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -32.320 -5.083 -6.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -33.837 -4.911 -7.693 1.00 0.00 H new ATOM 660 N PHE A 47 -32.000 0.689 -2.833 1.00 0.00 N ATOM 661 CA PHE A 47 -32.655 0.870 -1.545 1.00 0.00 C ATOM 662 C PHE A 47 -32.481 2.290 -0.988 1.00 0.00 C ATOM 663 O PHE A 47 -33.029 2.618 0.066 1.00 0.00 O ATOM 664 CB PHE A 47 -32.145 -0.174 -0.547 1.00 0.00 C ATOM 665 CG PHE A 47 -33.116 -0.483 0.563 1.00 0.00 C ATOM 666 CD1 PHE A 47 -34.256 -1.230 0.311 1.00 0.00 C ATOM 667 CD2 PHE A 47 -32.895 -0.028 1.854 1.00 0.00 C ATOM 668 CE1 PHE A 47 -35.150 -1.522 1.323 1.00 0.00 C ATOM 669 CE2 PHE A 47 -33.785 -0.319 2.868 1.00 0.00 C ATOM 670 CZ PHE A 47 -34.915 -1.062 2.603 1.00 0.00 C ATOM 0 H PHE A 47 -31.050 0.323 -2.778 1.00 0.00 H new ATOM 0 HA PHE A 47 -33.725 0.728 -1.700 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -31.917 -1.095 -1.084 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -31.211 0.180 -0.111 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -34.448 -1.588 -0.690 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -32.016 0.561 2.069 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -36.032 -2.109 1.113 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -33.596 0.036 3.870 1.00 0.00 H new ATOM 0 HZ PHE A 47 -35.615 -1.284 3.395 1.00 0.00 H new ATOM 680 N GLY A 48 -31.739 3.129 -1.691 1.00 0.00 N ATOM 681 CA GLY A 48 -31.529 4.493 -1.220 1.00 0.00 C ATOM 682 C GLY A 48 -30.465 4.582 -0.154 1.00 0.00 C ATOM 683 O GLY A 48 -30.506 5.464 0.709 1.00 0.00 O ATOM 0 H GLY A 48 -31.279 2.900 -2.572 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -31.248 5.125 -2.062 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -32.466 4.886 -0.826 1.00 0.00 H new ATOM 687 N HIS A 49 -29.531 3.658 -0.202 1.00 0.00 N ATOM 688 CA HIS A 49 -28.415 3.628 0.730 1.00 0.00 C ATOM 689 C HIS A 49 -27.497 4.822 0.478 1.00 0.00 C ATOM 690 O HIS A 49 -27.212 5.142 -0.676 1.00 0.00 O ATOM 691 CB HIS A 49 -27.609 2.339 0.539 1.00 0.00 C ATOM 692 CG HIS A 49 -28.303 1.071 0.949 1.00 0.00 C ATOM 693 ND1 HIS A 49 -27.711 -0.170 0.841 1.00 0.00 N ATOM 694 CD2 HIS A 49 -29.534 0.847 1.454 1.00 0.00 C ATOM 695 CE1 HIS A 49 -28.545 -1.097 1.257 1.00 0.00 C ATOM 696 NE2 HIS A 49 -29.658 -0.514 1.637 1.00 0.00 N ATOM 0 H HIS A 49 -29.520 2.903 -0.888 1.00 0.00 H new ATOM 0 HA HIS A 49 -28.808 3.670 1.746 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -27.333 2.257 -0.512 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -26.682 2.424 1.106 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -30.282 1.594 1.674 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -28.348 -2.159 1.282 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -30.481 -0.990 2.007 1.00 0.00 H new ATOM 704 N GLU A 50 -27.051 5.499 1.544 1.00 0.00 N ATOM 705 CA GLU A 50 -26.107 6.602 1.373 1.00 0.00 C ATOM 706 C GLU A 50 -24.818 6.060 0.778 1.00 0.00 C ATOM 707 O GLU A 50 -24.357 4.992 1.178 1.00 0.00 O ATOM 708 CB GLU A 50 -25.822 7.297 2.701 1.00 0.00 C ATOM 709 CG GLU A 50 -24.895 8.501 2.563 1.00 0.00 C ATOM 710 CD GLU A 50 -24.526 9.125 3.887 1.00 0.00 C ATOM 711 OE1 GLU A 50 -23.573 8.645 4.523 1.00 0.00 O ATOM 712 OE2 GLU A 50 -25.189 10.110 4.297 1.00 0.00 O ATOM 0 H GLU A 50 -27.322 5.307 2.508 1.00 0.00 H new ATOM 0 HA GLU A 50 -26.545 7.341 0.702 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -26.764 7.621 3.144 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -25.376 6.580 3.390 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -23.985 8.193 2.048 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -25.377 9.252 1.937 1.00 0.00 H new ATOM 719 N VAL A 51 -24.242 6.771 -0.169 1.00 0.00 N ATOM 720 CA VAL A 51 -23.053 6.284 -0.840 1.00 0.00 C ATOM 721 C VAL A 51 -21.803 7.050 -0.420 1.00 0.00 C ATOM 722 O VAL A 51 -21.674 8.248 -0.676 1.00 0.00 O ATOM 723 CB VAL A 51 -23.203 6.363 -2.380 1.00 0.00 C ATOM 724 CG1 VAL A 51 -21.988 5.766 -3.079 1.00 0.00 C ATOM 725 CG2 VAL A 51 -24.474 5.663 -2.827 1.00 0.00 C ATOM 0 H VAL A 51 -24.574 7.681 -0.490 1.00 0.00 H new ATOM 0 HA VAL A 51 -22.939 5.242 -0.540 1.00 0.00 H new ATOM 0 HB VAL A 51 -23.269 7.414 -2.660 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -22.119 5.834 -4.159 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -21.093 6.316 -2.787 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -21.881 4.720 -2.792 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -24.563 5.728 -3.911 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -24.437 4.615 -2.528 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -25.336 6.142 -2.363 1.00 0.00 H new ATOM 735 N ARG A 52 -20.907 6.359 0.251 1.00 0.00 N ATOM 736 CA ARG A 52 -19.622 6.918 0.621 1.00 0.00 C ATOM 737 C ARG A 52 -18.515 6.255 -0.145 1.00 0.00 C ATOM 738 O ARG A 52 -18.517 5.045 -0.339 1.00 0.00 O ATOM 739 CB ARG A 52 -19.381 6.842 2.120 1.00 0.00 C ATOM 740 CG ARG A 52 -20.241 7.809 2.897 1.00 0.00 C ATOM 741 CD ARG A 52 -19.822 9.241 2.600 1.00 0.00 C ATOM 742 NE ARG A 52 -20.608 10.223 3.339 1.00 0.00 N ATOM 743 CZ ARG A 52 -21.405 11.130 2.767 1.00 0.00 C ATOM 744 NH1 ARG A 52 -21.581 11.136 1.442 1.00 0.00 N ATOM 745 NH2 ARG A 52 -22.036 12.021 3.518 1.00 0.00 N ATOM 0 H ARG A 52 -21.047 5.396 0.556 1.00 0.00 H new ATOM 0 HA ARG A 52 -19.634 7.975 0.356 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -19.579 5.827 2.465 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -18.331 7.049 2.326 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -21.289 7.667 2.634 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -20.151 7.610 3.965 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -18.768 9.365 2.847 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -19.923 9.431 1.531 1.00 0.00 H new ATOM 0 HE ARG A 52 -20.545 10.217 4.357 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -21.105 10.445 0.861 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -22.191 11.831 1.012 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -21.913 12.013 4.530 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -22.645 12.714 3.084 1.00 0.00 H new ATOM 759 N ILE A 53 -17.571 7.042 -0.586 1.00 0.00 N ATOM 760 CA ILE A 53 -16.506 6.552 -1.399 1.00 0.00 C ATOM 761 C ILE A 53 -15.195 6.984 -0.806 1.00 0.00 C ATOM 762 O ILE A 53 -14.908 8.179 -0.716 1.00 0.00 O ATOM 763 CB ILE A 53 -16.632 7.103 -2.838 1.00 0.00 C ATOM 764 CG1 ILE A 53 -17.966 6.647 -3.446 1.00 0.00 C ATOM 765 CG2 ILE A 53 -15.461 6.632 -3.698 1.00 0.00 C ATOM 766 CD1 ILE A 53 -18.353 7.389 -4.699 1.00 0.00 C ATOM 0 H ILE A 53 -17.524 8.041 -0.388 1.00 0.00 H new ATOM 0 HA ILE A 53 -16.555 5.464 -1.436 1.00 0.00 H new ATOM 0 HB ILE A 53 -16.609 8.192 -2.806 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -17.906 5.582 -3.670 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -18.754 6.773 -2.703 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -15.567 7.030 -4.707 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -14.526 6.987 -3.265 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -15.453 5.543 -3.737 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -19.306 7.009 -5.067 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -18.447 8.452 -4.478 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -17.586 7.243 -5.460 1.00 0.00 H new ATOM 778 N THR A 54 -14.415 6.031 -0.386 1.00 0.00 N ATOM 779 CA THR A 54 -13.140 6.321 0.176 1.00 0.00 C ATOM 780 C THR A 54 -12.068 5.525 -0.541 1.00 0.00 C ATOM 781 O THR A 54 -11.843 4.348 -0.254 1.00 0.00 O ATOM 782 CB THR A 54 -13.118 6.023 1.697 1.00 0.00 C ATOM 783 OG1 THR A 54 -13.628 4.711 1.957 1.00 0.00 O ATOM 784 CG2 THR A 54 -13.951 7.044 2.460 1.00 0.00 C ATOM 0 H THR A 54 -14.648 5.039 -0.425 1.00 0.00 H new ATOM 0 HA THR A 54 -12.939 7.384 0.045 1.00 0.00 H new ATOM 0 HB THR A 54 -12.083 6.084 2.034 1.00 0.00 H new ATOM 0 HG1 THR A 54 -14.042 4.354 1.144 1.00 0.00 H new ATOM 0 HG21 THR A 54 -13.921 6.815 3.525 1.00 0.00 H new ATOM 0 HG22 THR A 54 -13.547 8.042 2.292 1.00 0.00 H new ATOM 0 HG23 THR A 54 -14.983 7.007 2.110 1.00 0.00 H new ATOM 792 N VAL A 55 -11.434 6.161 -1.495 1.00 0.00 N ATOM 793 CA VAL A 55 -10.376 5.526 -2.258 1.00 0.00 C ATOM 794 C VAL A 55 -9.008 6.215 -2.030 1.00 0.00 C ATOM 795 O VAL A 55 -8.606 7.110 -2.775 1.00 0.00 O ATOM 796 CB VAL A 55 -10.728 5.453 -3.784 1.00 0.00 C ATOM 797 CG1 VAL A 55 -11.132 6.818 -4.330 1.00 0.00 C ATOM 798 CG2 VAL A 55 -9.572 4.865 -4.595 1.00 0.00 C ATOM 0 H VAL A 55 -11.630 7.124 -1.766 1.00 0.00 H new ATOM 0 HA VAL A 55 -10.290 4.503 -1.891 1.00 0.00 H new ATOM 0 HB VAL A 55 -11.584 4.786 -3.886 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -11.369 6.730 -5.390 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -12.007 7.181 -3.791 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -10.309 7.520 -4.199 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -9.848 4.828 -5.649 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -8.687 5.490 -4.474 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -9.355 3.857 -4.241 1.00 0.00 H new