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 138:sc= 0.0463 USER MOD Single : A 11 SER OG : rot -2:sc= 0.37 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.131 X(o=-0.13,f=0) USER MOD Single : A 27 TYR OH : rot 30:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -174:sc= 0.36 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 CYS SG : rot -73:sc= 0.639 USER MOD Single : A 42 SER OG : rot -10:sc= 1.18 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 46 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0696) USER MOD Single : A 49 HIS : no HD1:sc= -4.55! C(o=-4.6!,f=-7.9!) USER MOD Single : A 54 THR OG1 : rot 11:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 47 N ALA A 4 -5.384 -6.499 -6.183 1.00 0.00 N ATOM 48 CA ALA A 4 -6.023 -5.261 -5.775 1.00 0.00 C ATOM 49 C ALA A 4 -7.209 -5.554 -4.864 1.00 0.00 C ATOM 50 O ALA A 4 -8.275 -5.958 -5.327 1.00 0.00 O ATOM 51 CB ALA A 4 -6.469 -4.465 -6.997 1.00 0.00 C ATOM 0 HA ALA A 4 -5.301 -4.662 -5.220 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.946 -3.540 -6.674 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.602 -4.230 -7.614 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.178 -5.056 -7.577 1.00 0.00 H new ATOM 57 N TYR A 5 -7.011 -5.379 -3.573 1.00 0.00 N ATOM 58 CA TYR A 5 -8.064 -5.631 -2.605 1.00 0.00 C ATOM 59 C TYR A 5 -8.616 -4.343 -2.027 1.00 0.00 C ATOM 60 O TYR A 5 -7.872 -3.414 -1.715 1.00 0.00 O ATOM 61 CB TYR A 5 -7.569 -6.537 -1.473 1.00 0.00 C ATOM 62 CG TYR A 5 -8.605 -6.759 -0.382 1.00 0.00 C ATOM 63 CD1 TYR A 5 -9.703 -7.581 -0.597 1.00 0.00 C ATOM 64 CD2 TYR A 5 -8.488 -6.137 0.858 1.00 0.00 C ATOM 65 CE1 TYR A 5 -10.653 -7.778 0.386 1.00 0.00 C ATOM 66 CE2 TYR A 5 -9.436 -6.333 1.850 1.00 0.00 C ATOM 67 CZ TYR A 5 -10.516 -7.156 1.606 1.00 0.00 C ATOM 68 OH TYR A 5 -11.468 -7.355 2.587 1.00 0.00 O ATOM 0 H TYR A 5 -6.130 -5.063 -3.168 1.00 0.00 H new ATOM 0 HA TYR A 5 -8.868 -6.139 -3.138 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.278 -7.501 -1.890 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.675 -6.098 -1.031 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.816 -8.075 -1.550 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.644 -5.491 1.050 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -11.502 -8.419 0.198 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.330 -5.845 2.807 1.00 0.00 H new ATOM 0 HH TYR A 5 -11.224 -6.846 3.388 1.00 0.00 H new ATOM 78 N TYR A 6 -9.916 -4.293 -1.893 1.00 0.00 N ATOM 79 CA TYR A 6 -10.566 -3.176 -1.274 1.00 0.00 C ATOM 80 C TYR A 6 -11.610 -3.673 -0.283 1.00 0.00 C ATOM 81 O TYR A 6 -12.452 -4.502 -0.618 1.00 0.00 O ATOM 82 CB TYR A 6 -11.164 -2.216 -2.322 1.00 0.00 C ATOM 83 CG TYR A 6 -12.206 -2.817 -3.245 1.00 0.00 C ATOM 84 CD1 TYR A 6 -13.544 -2.483 -3.110 1.00 0.00 C ATOM 85 CD2 TYR A 6 -11.850 -3.703 -4.256 1.00 0.00 C ATOM 86 CE1 TYR A 6 -14.497 -3.009 -3.950 1.00 0.00 C ATOM 87 CE2 TYR A 6 -12.803 -4.235 -5.101 1.00 0.00 C ATOM 88 CZ TYR A 6 -14.125 -3.881 -4.942 1.00 0.00 C ATOM 89 OH TYR A 6 -15.078 -4.399 -5.776 1.00 0.00 O ATOM 0 H TYR A 6 -10.550 -5.026 -2.211 1.00 0.00 H new ATOM 0 HA TYR A 6 -9.825 -2.598 -0.723 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -11.612 -1.371 -1.800 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -10.351 -1.820 -2.931 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -13.844 -1.797 -2.331 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -10.813 -3.979 -4.382 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -15.535 -2.737 -3.829 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -12.514 -4.924 -5.881 1.00 0.00 H new ATOM 0 HH TYR A 6 -14.742 -4.399 -6.697 1.00 0.00 H new ATOM 99 N ASP A 7 -11.527 -3.178 0.936 1.00 0.00 N ATOM 100 CA ASP A 7 -12.423 -3.592 2.009 1.00 0.00 C ATOM 101 C ASP A 7 -13.699 -2.747 1.993 1.00 0.00 C ATOM 102 O ASP A 7 -13.682 -1.561 2.292 1.00 0.00 O ATOM 103 CB ASP A 7 -11.669 -3.500 3.367 1.00 0.00 C ATOM 104 CG ASP A 7 -12.550 -3.639 4.607 1.00 0.00 C ATOM 105 OD1 ASP A 7 -13.410 -4.555 4.637 1.00 0.00 O ATOM 106 OD2 ASP A 7 -12.355 -2.842 5.585 1.00 0.00 O ATOM 0 H ASP A 7 -10.839 -2.478 1.215 1.00 0.00 H new ATOM 0 HA ASP A 7 -12.730 -4.628 1.863 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -10.905 -4.277 3.394 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -11.151 -2.542 3.413 1.00 0.00 H new ATOM 111 N ILE A 8 -14.797 -3.365 1.597 1.00 0.00 N ATOM 112 CA ILE A 8 -16.072 -2.673 1.493 1.00 0.00 C ATOM 113 C ILE A 8 -16.820 -2.678 2.809 1.00 0.00 C ATOM 114 O ILE A 8 -16.620 -3.556 3.653 1.00 0.00 O ATOM 115 CB ILE A 8 -16.979 -3.268 0.385 1.00 0.00 C ATOM 116 CG1 ILE A 8 -17.243 -4.765 0.627 1.00 0.00 C ATOM 117 CG2 ILE A 8 -16.369 -3.036 -0.986 1.00 0.00 C ATOM 118 CD1 ILE A 8 -18.226 -5.379 -0.349 1.00 0.00 C ATOM 0 H ILE A 8 -14.832 -4.352 1.340 1.00 0.00 H new ATOM 0 HA ILE A 8 -15.831 -1.645 1.223 1.00 0.00 H new ATOM 0 HB ILE A 8 -17.940 -2.754 0.422 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -16.298 -5.305 0.565 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -17.621 -4.898 1.641 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -17.020 -3.461 -1.750 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -16.257 -1.965 -1.158 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -15.391 -3.515 -1.035 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -18.360 -6.435 -0.114 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -19.184 -4.865 -0.272 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -17.842 -5.279 -1.364 1.00 0.00 H new ATOM 130 N VAL A 9 -17.674 -1.697 2.983 1.00 0.00 N ATOM 131 CA VAL A 9 -18.471 -1.596 4.187 1.00 0.00 C ATOM 132 C VAL A 9 -19.919 -1.893 3.842 1.00 0.00 C ATOM 133 O VAL A 9 -20.473 -1.312 2.905 1.00 0.00 O ATOM 134 CB VAL A 9 -18.376 -0.183 4.817 1.00 0.00 C ATOM 135 CG1 VAL A 9 -19.178 -0.108 6.110 1.00 0.00 C ATOM 136 CG2 VAL A 9 -16.923 0.197 5.064 1.00 0.00 C ATOM 0 H VAL A 9 -17.836 -0.953 2.304 1.00 0.00 H new ATOM 0 HA VAL A 9 -18.091 -2.315 4.913 1.00 0.00 H new ATOM 0 HB VAL A 9 -18.803 0.531 4.113 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -19.095 0.894 6.532 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -20.225 -0.328 5.902 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -18.789 -0.835 6.822 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -16.877 1.192 5.506 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -16.469 -0.524 5.744 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -16.381 0.195 4.119 1.00 0.00 H new ATOM 146 N GLY A 10 -20.532 -2.790 4.589 1.00 0.00 N ATOM 147 CA GLY A 10 -21.884 -3.153 4.291 1.00 0.00 C ATOM 148 C GLY A 10 -22.848 -2.724 5.357 1.00 0.00 C ATOM 149 O GLY A 10 -22.789 -3.198 6.491 1.00 0.00 O ATOM 0 H GLY A 10 -20.117 -3.267 5.389 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -22.175 -2.704 3.342 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -21.946 -4.234 4.165 1.00 0.00 H new ATOM 153 N SER A 11 -23.713 -1.810 5.002 1.00 0.00 N ATOM 154 CA SER A 11 -24.752 -1.339 5.879 1.00 0.00 C ATOM 155 C SER A 11 -25.913 -0.827 5.038 1.00 0.00 C ATOM 156 O SER A 11 -25.702 -0.277 3.957 1.00 0.00 O ATOM 157 CB SER A 11 -24.225 -0.235 6.816 1.00 0.00 C ATOM 158 OG SER A 11 -23.159 -0.713 7.633 1.00 0.00 O ATOM 0 H SER A 11 -23.715 -1.366 4.084 1.00 0.00 H new ATOM 0 HA SER A 11 -25.094 -2.162 6.507 1.00 0.00 H new ATOM 0 HB2 SER A 11 -23.880 0.613 6.224 1.00 0.00 H new ATOM 0 HB3 SER A 11 -25.036 0.126 7.448 1.00 0.00 H new ATOM 0 HG SER A 11 -23.002 -1.661 7.443 1.00 0.00 H new ATOM 164 N ASP A 12 -27.120 -1.027 5.522 1.00 0.00 N ATOM 165 CA ASP A 12 -28.323 -0.608 4.819 1.00 0.00 C ATOM 166 C ASP A 12 -28.390 0.906 4.650 1.00 0.00 C ATOM 167 O ASP A 12 -28.745 1.391 3.603 1.00 0.00 O ATOM 168 CB ASP A 12 -29.563 -1.086 5.577 1.00 0.00 C ATOM 169 CG ASP A 12 -30.859 -0.621 4.943 1.00 0.00 C ATOM 170 OD1 ASP A 12 -31.350 0.460 5.314 1.00 0.00 O ATOM 171 OD2 ASP A 12 -31.405 -1.347 4.084 1.00 0.00 O ATOM 0 H ASP A 12 -27.300 -1.485 6.415 1.00 0.00 H new ATOM 0 HA ASP A 12 -28.291 -1.057 3.826 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -29.557 -2.175 5.622 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -29.517 -0.724 6.604 1.00 0.00 H new ATOM 176 N ASN A 13 -28.010 1.645 5.657 1.00 0.00 N ATOM 177 CA ASN A 13 -28.141 3.095 5.579 1.00 0.00 C ATOM 178 C ASN A 13 -26.850 3.743 5.163 1.00 0.00 C ATOM 179 O ASN A 13 -26.854 4.803 4.541 1.00 0.00 O ATOM 180 CB ASN A 13 -28.599 3.677 6.916 1.00 0.00 C ATOM 181 CG ASN A 13 -30.048 3.358 7.235 1.00 0.00 C ATOM 182 OD1 ASN A 13 -30.955 4.096 6.854 1.00 0.00 O ATOM 183 ND2 ASN A 13 -30.274 2.267 7.940 1.00 0.00 N ATOM 0 H ASN A 13 -27.615 1.289 6.527 1.00 0.00 H new ATOM 0 HA ASN A 13 -28.896 3.307 4.822 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -27.963 3.289 7.712 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -28.466 4.759 6.900 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -31.229 2.009 8.188 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -29.494 1.681 8.237 1.00 0.00 H new ATOM 190 N ARG A 14 -25.746 3.110 5.489 1.00 0.00 N ATOM 191 CA ARG A 14 -24.456 3.651 5.136 1.00 0.00 C ATOM 192 C ARG A 14 -23.691 2.651 4.300 1.00 0.00 C ATOM 193 O ARG A 14 -23.043 1.753 4.836 1.00 0.00 O ATOM 194 CB ARG A 14 -23.639 4.009 6.391 1.00 0.00 C ATOM 195 CG ARG A 14 -24.404 4.795 7.455 1.00 0.00 C ATOM 196 CD ARG A 14 -24.969 6.099 6.911 1.00 0.00 C ATOM 197 NE ARG A 14 -23.940 6.990 6.382 1.00 0.00 N ATOM 198 CZ ARG A 14 -23.325 7.944 7.082 1.00 0.00 C ATOM 199 NH1 ARG A 14 -23.530 8.068 8.392 1.00 0.00 N ATOM 200 NH2 ARG A 14 -22.508 8.768 6.459 1.00 0.00 N ATOM 0 H ARG A 14 -25.716 2.225 5.995 1.00 0.00 H new ATOM 0 HA ARG A 14 -24.618 4.563 4.561 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -23.266 3.088 6.839 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -22.769 4.590 6.086 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -25.218 4.182 7.842 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -23.741 5.010 8.293 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -25.689 5.876 6.123 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -25.513 6.612 7.704 1.00 0.00 H new ATOM 0 HE ARG A 14 -23.672 6.874 5.405 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -24.164 7.429 8.872 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -23.053 8.802 8.916 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -22.353 8.671 5.455 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -22.030 9.503 6.980 1.00 0.00 H new ATOM 214 N TRP A 15 -23.777 2.774 2.996 1.00 0.00 N ATOM 215 CA TRP A 15 -23.052 1.880 2.137 1.00 0.00 C ATOM 216 C TRP A 15 -21.882 2.633 1.505 1.00 0.00 C ATOM 217 O TRP A 15 -22.063 3.714 0.933 1.00 0.00 O ATOM 218 CB TRP A 15 -23.981 1.268 1.066 1.00 0.00 C ATOM 219 CG TRP A 15 -23.308 0.175 0.294 1.00 0.00 C ATOM 220 CD1 TRP A 15 -23.224 -1.137 0.644 1.00 0.00 C ATOM 221 CD2 TRP A 15 -22.612 0.299 -0.944 1.00 0.00 C ATOM 222 NE1 TRP A 15 -22.504 -1.831 -0.286 1.00 0.00 N ATOM 223 CE2 TRP A 15 -22.119 -0.976 -1.273 1.00 0.00 C ATOM 224 CE3 TRP A 15 -22.350 1.361 -1.801 1.00 0.00 C ATOM 225 CZ2 TRP A 15 -21.382 -1.215 -2.419 1.00 0.00 C ATOM 226 CZ3 TRP A 15 -21.623 1.123 -2.941 1.00 0.00 C ATOM 227 CH2 TRP A 15 -21.143 -0.157 -3.239 1.00 0.00 C ATOM 0 H TRP A 15 -24.337 3.478 2.515 1.00 0.00 H new ATOM 0 HA TRP A 15 -22.659 1.050 2.724 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -24.877 0.874 1.546 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -24.306 2.050 0.379 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -23.664 -1.568 1.531 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -22.290 -2.827 -0.247 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -22.711 2.353 -1.575 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -21.011 -2.202 -2.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -21.418 1.938 -3.620 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -20.569 -0.308 -4.141 1.00 0.00 H new ATOM 238 N GLY A 16 -20.687 2.075 1.611 1.00 0.00 N ATOM 239 CA GLY A 16 -19.527 2.773 1.107 1.00 0.00 C ATOM 240 C GLY A 16 -18.407 1.849 0.654 1.00 0.00 C ATOM 241 O GLY A 16 -18.247 0.742 1.180 1.00 0.00 O ATOM 0 H GLY A 16 -20.501 1.164 2.031 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -19.828 3.402 0.270 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -19.147 3.436 1.884 1.00 0.00 H new ATOM 245 N ILE A 17 -17.631 2.311 -0.325 1.00 0.00 N ATOM 246 CA ILE A 17 -16.497 1.550 -0.837 1.00 0.00 C ATOM 247 C ILE A 17 -15.202 2.128 -0.297 1.00 0.00 C ATOM 248 O ILE A 17 -14.897 3.300 -0.515 1.00 0.00 O ATOM 249 CB ILE A 17 -16.427 1.562 -2.383 1.00 0.00 C ATOM 250 CG1 ILE A 17 -17.749 1.109 -2.989 1.00 0.00 C ATOM 251 CG2 ILE A 17 -15.291 0.681 -2.879 1.00 0.00 C ATOM 252 CD1 ILE A 17 -18.617 2.255 -3.438 1.00 0.00 C ATOM 0 H ILE A 17 -17.770 3.213 -0.780 1.00 0.00 H new ATOM 0 HA ILE A 17 -16.634 0.520 -0.507 1.00 0.00 H new ATOM 0 HB ILE A 17 -16.235 2.587 -2.701 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -17.548 0.458 -3.840 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -18.293 0.515 -2.255 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -15.261 0.705 -3.968 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -14.345 1.049 -2.482 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -15.452 -0.343 -2.543 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -19.544 1.866 -3.860 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -18.847 2.893 -2.585 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -18.090 2.836 -4.194 1.00 0.00 H new ATOM 264 N ARG A 18 -14.453 1.307 0.388 1.00 0.00 N ATOM 265 CA ARG A 18 -13.199 1.703 0.993 1.00 0.00 C ATOM 266 C ARG A 18 -12.039 0.938 0.349 1.00 0.00 C ATOM 267 O ARG A 18 -11.924 -0.276 0.504 1.00 0.00 O ATOM 268 CB ARG A 18 -13.304 1.388 2.484 1.00 0.00 C ATOM 269 CG ARG A 18 -12.002 1.238 3.247 1.00 0.00 C ATOM 270 CD ARG A 18 -12.271 0.299 4.412 1.00 0.00 C ATOM 271 NE ARG A 18 -11.112 -0.060 5.246 1.00 0.00 N ATOM 272 CZ ARG A 18 -10.112 -0.877 4.862 1.00 0.00 C ATOM 273 NH1 ARG A 18 -9.777 -1.004 3.592 1.00 0.00 N ATOM 274 NH2 ARG A 18 -9.436 -1.551 5.766 1.00 0.00 N ATOM 0 H ARG A 18 -14.695 0.329 0.547 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.006 2.765 0.844 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.886 2.179 2.958 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.871 0.464 2.596 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -11.221 0.836 2.601 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.652 2.206 3.606 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.024 0.757 5.053 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.705 -0.620 4.017 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.063 0.339 6.183 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.279 -0.477 2.877 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.016 -1.629 3.325 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.669 -1.454 6.754 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.678 -2.171 5.479 1.00 0.00 H new ATOM 288 N HIS A 19 -11.201 1.634 -0.397 1.00 0.00 N ATOM 289 CA HIS A 19 -10.051 0.982 -1.012 1.00 0.00 C ATOM 290 C HIS A 19 -8.989 0.777 0.025 1.00 0.00 C ATOM 291 O HIS A 19 -8.603 1.719 0.721 1.00 0.00 O ATOM 292 CB HIS A 19 -9.500 1.790 -2.200 1.00 0.00 C ATOM 293 CG HIS A 19 -8.465 1.050 -3.024 1.00 0.00 C ATOM 294 ND1 HIS A 19 -8.682 0.653 -4.327 1.00 0.00 N ATOM 295 CD2 HIS A 19 -7.201 0.645 -2.726 1.00 0.00 C ATOM 296 CE1 HIS A 19 -7.609 0.041 -4.788 1.00 0.00 C ATOM 297 NE2 HIS A 19 -6.698 0.025 -3.840 1.00 0.00 N ATOM 0 H HIS A 19 -11.288 2.631 -0.592 1.00 0.00 H new ATOM 0 HA HIS A 19 -10.372 0.018 -1.406 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -10.329 2.075 -2.848 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -9.058 2.713 -1.824 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -6.689 0.786 -1.786 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -7.497 -0.377 -5.778 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -5.767 -0.383 -3.921 1.00 0.00 H new ATOM 305 N ASP A 20 -8.524 -0.446 0.148 1.00 0.00 N ATOM 306 CA ASP A 20 -7.525 -0.745 1.128 1.00 0.00 C ATOM 307 C ASP A 20 -6.168 -0.426 0.559 1.00 0.00 C ATOM 308 O ASP A 20 -5.767 -0.983 -0.460 1.00 0.00 O ATOM 309 CB ASP A 20 -7.598 -2.194 1.568 1.00 0.00 C ATOM 310 CG ASP A 20 -7.087 -2.350 2.978 1.00 0.00 C ATOM 311 OD1 ASP A 20 -7.747 -3.050 3.766 1.00 0.00 O ATOM 312 OD2 ASP A 20 -6.093 -1.710 3.314 1.00 0.00 O ATOM 0 H ASP A 20 -8.824 -1.240 -0.418 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.702 -0.133 2.012 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.628 -2.546 1.508 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.010 -2.814 0.892 1.00 0.00 H new ATOM 388 N TYR A 27 -7.694 -13.029 0.136 1.00 0.00 N ATOM 389 CA TYR A 27 -8.979 -12.874 -0.453 1.00 0.00 C ATOM 390 C TYR A 27 -9.164 -14.008 -1.411 1.00 0.00 C ATOM 391 O TYR A 27 -8.265 -14.301 -2.198 1.00 0.00 O ATOM 392 CB TYR A 27 -9.147 -11.531 -1.143 1.00 0.00 C ATOM 393 CG TYR A 27 -10.600 -11.158 -1.280 1.00 0.00 C ATOM 394 CD1 TYR A 27 -11.377 -10.942 -0.148 1.00 0.00 C ATOM 395 CD2 TYR A 27 -11.197 -11.029 -2.515 1.00 0.00 C ATOM 396 CE1 TYR A 27 -12.710 -10.612 -0.250 1.00 0.00 C ATOM 397 CE2 TYR A 27 -12.533 -10.694 -2.624 1.00 0.00 C ATOM 398 CZ TYR A 27 -13.282 -10.486 -1.489 1.00 0.00 C ATOM 399 OH TYR A 27 -14.608 -10.155 -1.596 1.00 0.00 O ATOM 0 HA TYR A 27 -9.743 -12.893 0.324 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -8.625 -10.761 -0.575 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -8.685 -11.567 -2.130 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.927 -11.035 0.829 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.613 -11.192 -3.409 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -13.301 -10.454 0.640 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -12.988 -10.596 -3.598 1.00 0.00 H new ATOM 0 HH TYR A 27 -14.870 -9.603 -0.830 1.00 0.00 H new ATOM 409 N SER A 28 -10.301 -14.653 -1.350 1.00 0.00 N ATOM 410 CA SER A 28 -10.499 -15.852 -2.124 1.00 0.00 C ATOM 411 C SER A 28 -10.430 -15.602 -3.653 1.00 0.00 C ATOM 412 O SER A 28 -9.809 -16.377 -4.379 1.00 0.00 O ATOM 413 CB SER A 28 -11.826 -16.515 -1.742 1.00 0.00 C ATOM 414 OG SER A 28 -12.048 -17.708 -2.480 1.00 0.00 O ATOM 0 H SER A 28 -11.097 -14.372 -0.778 1.00 0.00 H new ATOM 0 HA SER A 28 -9.676 -16.526 -1.884 1.00 0.00 H new ATOM 0 HB2 SER A 28 -11.826 -16.741 -0.676 1.00 0.00 H new ATOM 0 HB3 SER A 28 -12.645 -15.819 -1.920 1.00 0.00 H new ATOM 0 HG SER A 28 -12.902 -18.105 -2.210 1.00 0.00 H new ATOM 420 N SER A 29 -11.045 -14.515 -4.134 1.00 0.00 N ATOM 421 CA SER A 29 -11.024 -14.209 -5.569 1.00 0.00 C ATOM 422 C SER A 29 -11.404 -12.748 -5.833 1.00 0.00 C ATOM 423 O SER A 29 -12.255 -12.183 -5.142 1.00 0.00 O ATOM 424 CB SER A 29 -11.971 -15.157 -6.339 1.00 0.00 C ATOM 425 OG SER A 29 -11.911 -14.929 -7.744 1.00 0.00 O ATOM 0 H SER A 29 -11.555 -13.843 -3.562 1.00 0.00 H new ATOM 0 HA SER A 29 -10.006 -14.362 -5.927 1.00 0.00 H new ATOM 0 HB2 SER A 29 -11.703 -16.192 -6.126 1.00 0.00 H new ATOM 0 HB3 SER A 29 -12.994 -15.014 -5.990 1.00 0.00 H new ATOM 0 HG SER A 29 -12.587 -15.478 -8.194 1.00 0.00 H new ATOM 431 N LYS A 30 -10.793 -12.164 -6.860 1.00 0.00 N ATOM 432 CA LYS A 30 -11.032 -10.769 -7.246 1.00 0.00 C ATOM 433 C LYS A 30 -12.497 -10.578 -7.637 1.00 0.00 C ATOM 434 O LYS A 30 -13.087 -9.525 -7.385 1.00 0.00 O ATOM 435 CB LYS A 30 -10.133 -10.407 -8.427 1.00 0.00 C ATOM 436 CG LYS A 30 -10.177 -8.945 -8.825 1.00 0.00 C ATOM 437 CD LYS A 30 -9.269 -8.680 -10.011 1.00 0.00 C ATOM 438 CE LYS A 30 -9.282 -7.215 -10.420 1.00 0.00 C ATOM 439 NZ LYS A 30 -8.393 -6.958 -11.579 1.00 0.00 N ATOM 0 H LYS A 30 -10.115 -12.643 -7.453 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.803 -10.119 -6.401 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.105 -10.672 -8.180 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.421 -11.013 -9.286 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.200 -8.662 -9.074 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.872 -8.325 -7.982 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.251 -8.978 -9.762 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.584 -9.295 -10.854 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.300 -6.917 -10.670 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.967 -6.600 -9.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.429 -5.949 -11.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.417 -7.219 -11.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.708 -7.526 -12.391 1.00 0.00 H new ATOM 453 N GLU A 31 -13.085 -11.618 -8.220 1.00 0.00 N ATOM 454 CA GLU A 31 -14.457 -11.563 -8.683 1.00 0.00 C ATOM 455 C GLU A 31 -15.411 -11.356 -7.523 1.00 0.00 C ATOM 456 O GLU A 31 -16.362 -10.632 -7.648 1.00 0.00 O ATOM 457 CB GLU A 31 -14.826 -12.847 -9.419 1.00 0.00 C ATOM 458 CG GLU A 31 -14.972 -14.051 -8.507 1.00 0.00 C ATOM 459 CD GLU A 31 -15.065 -15.355 -9.252 1.00 0.00 C ATOM 460 OE1 GLU A 31 -16.117 -15.623 -9.870 1.00 0.00 O ATOM 461 OE2 GLU A 31 -14.080 -16.126 -9.220 1.00 0.00 O ATOM 0 H GLU A 31 -12.624 -12.513 -8.381 1.00 0.00 H new ATOM 0 HA GLU A 31 -14.543 -10.719 -9.367 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -15.763 -12.692 -9.955 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -14.062 -13.059 -10.167 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -14.120 -14.089 -7.828 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -15.864 -13.927 -7.893 1.00 0.00 H new ATOM 468 N ALA A 32 -15.125 -11.983 -6.383 1.00 0.00 N ATOM 469 CA ALA A 32 -16.007 -11.899 -5.230 1.00 0.00 C ATOM 470 C ALA A 32 -16.117 -10.484 -4.735 1.00 0.00 C ATOM 471 O ALA A 32 -17.185 -10.050 -4.315 1.00 0.00 O ATOM 472 CB ALA A 32 -15.526 -12.793 -4.112 1.00 0.00 C ATOM 0 H ALA A 32 -14.291 -12.552 -6.237 1.00 0.00 H new ATOM 0 HA ALA A 32 -16.993 -12.236 -5.550 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -16.204 -12.710 -3.263 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -15.501 -13.826 -4.458 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -14.525 -12.488 -3.808 1.00 0.00 H new ATOM 478 N ALA A 33 -15.013 -9.758 -4.800 1.00 0.00 N ATOM 479 CA ALA A 33 -15.005 -8.389 -4.333 1.00 0.00 C ATOM 480 C ALA A 33 -15.864 -7.524 -5.228 1.00 0.00 C ATOM 481 O ALA A 33 -16.784 -6.879 -4.761 1.00 0.00 O ATOM 482 CB ALA A 33 -13.587 -7.844 -4.280 1.00 0.00 C ATOM 0 H ALA A 33 -14.122 -10.092 -5.168 1.00 0.00 H new ATOM 0 HA ALA A 33 -15.417 -8.371 -3.324 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -13.606 -6.813 -3.926 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -12.989 -8.450 -3.599 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -13.147 -7.877 -5.277 1.00 0.00 H new ATOM 488 N PHE A 34 -15.577 -7.532 -6.524 1.00 0.00 N ATOM 489 CA PHE A 34 -16.341 -6.722 -7.466 1.00 0.00 C ATOM 490 C PHE A 34 -17.776 -7.185 -7.586 1.00 0.00 C ATOM 491 O PHE A 34 -18.688 -6.367 -7.589 1.00 0.00 O ATOM 492 CB PHE A 34 -15.678 -6.693 -8.828 1.00 0.00 C ATOM 493 CG PHE A 34 -14.376 -5.991 -8.801 1.00 0.00 C ATOM 494 CD1 PHE A 34 -13.207 -6.708 -8.684 1.00 0.00 C ATOM 495 CD2 PHE A 34 -14.316 -4.609 -8.868 1.00 0.00 C ATOM 496 CE1 PHE A 34 -11.994 -6.074 -8.633 1.00 0.00 C ATOM 497 CE2 PHE A 34 -13.094 -3.964 -8.820 1.00 0.00 C ATOM 498 CZ PHE A 34 -11.929 -4.709 -8.702 1.00 0.00 C ATOM 0 H PHE A 34 -14.829 -8.084 -6.944 1.00 0.00 H new ATOM 0 HA PHE A 34 -16.356 -5.708 -7.066 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -15.531 -7.714 -9.180 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -16.339 -6.201 -9.542 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -13.247 -7.786 -8.632 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -15.226 -4.034 -8.958 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -11.087 -6.653 -8.538 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -13.046 -2.886 -8.874 1.00 0.00 H new ATOM 0 HZ PHE A 34 -10.971 -4.211 -8.665 1.00 0.00 H new ATOM 508 N GLU A 35 -17.975 -8.495 -7.665 1.00 0.00 N ATOM 509 CA GLU A 35 -19.302 -9.056 -7.821 1.00 0.00 C ATOM 510 C GLU A 35 -20.210 -8.625 -6.687 1.00 0.00 C ATOM 511 O GLU A 35 -21.294 -8.092 -6.920 1.00 0.00 O ATOM 512 CB GLU A 35 -19.255 -10.578 -7.889 1.00 0.00 C ATOM 513 CG GLU A 35 -20.614 -11.203 -8.134 1.00 0.00 C ATOM 514 CD GLU A 35 -20.569 -12.708 -8.213 1.00 0.00 C ATOM 515 OE1 GLU A 35 -19.875 -13.243 -9.098 1.00 0.00 O ATOM 516 OE2 GLU A 35 -21.247 -13.367 -7.406 1.00 0.00 O ATOM 0 H GLU A 35 -17.227 -9.188 -7.623 1.00 0.00 H new ATOM 0 HA GLU A 35 -19.704 -8.677 -8.761 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -18.574 -10.880 -8.685 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -18.846 -10.965 -6.956 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -21.292 -10.908 -7.334 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -21.026 -10.809 -9.063 1.00 0.00 H new ATOM 523 N ALA A 36 -19.764 -8.846 -5.464 1.00 0.00 N ATOM 524 CA ALA A 36 -20.553 -8.468 -4.303 1.00 0.00 C ATOM 525 C ALA A 36 -20.672 -6.958 -4.174 1.00 0.00 C ATOM 526 O ALA A 36 -21.746 -6.442 -3.876 1.00 0.00 O ATOM 527 CB ALA A 36 -19.975 -9.058 -3.036 1.00 0.00 C ATOM 0 H ALA A 36 -18.867 -9.282 -5.248 1.00 0.00 H new ATOM 0 HA ALA A 36 -21.554 -8.874 -4.450 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -20.585 -8.759 -2.184 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -19.966 -10.145 -3.112 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -18.956 -8.696 -2.898 1.00 0.00 H new ATOM 533 N ALA A 37 -19.571 -6.253 -4.413 1.00 0.00 N ATOM 534 CA ALA A 37 -19.558 -4.803 -4.300 1.00 0.00 C ATOM 535 C ALA A 37 -20.553 -4.157 -5.256 1.00 0.00 C ATOM 536 O ALA A 37 -21.356 -3.325 -4.843 1.00 0.00 O ATOM 537 CB ALA A 37 -18.160 -4.259 -4.523 1.00 0.00 C ATOM 0 H ALA A 37 -18.678 -6.664 -4.686 1.00 0.00 H new ATOM 0 HA ALA A 37 -19.867 -4.548 -3.286 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -18.174 -3.173 -4.434 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.484 -4.676 -3.776 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -17.816 -4.537 -5.519 1.00 0.00 H new ATOM 543 N CYS A 38 -20.514 -4.549 -6.529 1.00 0.00 N ATOM 544 CA CYS A 38 -21.444 -3.998 -7.500 1.00 0.00 C ATOM 545 C CYS A 38 -22.875 -4.428 -7.183 1.00 0.00 C ATOM 546 O CYS A 38 -23.819 -3.653 -7.349 1.00 0.00 O ATOM 547 CB CYS A 38 -21.073 -4.374 -8.940 1.00 0.00 C ATOM 548 SG CYS A 38 -20.974 -6.145 -9.273 1.00 0.00 S ATOM 0 H CYS A 38 -19.858 -5.235 -6.903 1.00 0.00 H new ATOM 0 HA CYS A 38 -21.378 -2.913 -7.424 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -21.809 -3.935 -9.614 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -20.111 -3.921 -9.180 1.00 0.00 H new ATOM 0 HG CYS A 38 -19.896 -6.629 -8.731 1.00 0.00 H new ATOM 554 N ALA A 39 -23.029 -5.671 -6.714 1.00 0.00 N ATOM 555 CA ALA A 39 -24.337 -6.201 -6.360 1.00 0.00 C ATOM 556 C ALA A 39 -24.959 -5.391 -5.236 1.00 0.00 C ATOM 557 O ALA A 39 -26.106 -4.946 -5.328 1.00 0.00 O ATOM 558 CB ALA A 39 -24.227 -7.660 -5.954 1.00 0.00 C ATOM 0 H ALA A 39 -22.259 -6.325 -6.573 1.00 0.00 H new ATOM 0 HA ALA A 39 -24.981 -6.128 -7.236 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -25.214 -8.040 -5.692 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -23.823 -8.239 -6.784 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -23.564 -7.749 -5.093 1.00 0.00 H new ATOM 564 N ALA A 40 -24.185 -5.176 -4.191 1.00 0.00 N ATOM 565 CA ALA A 40 -24.630 -4.384 -3.058 1.00 0.00 C ATOM 566 C ALA A 40 -24.886 -2.945 -3.479 1.00 0.00 C ATOM 567 O ALA A 40 -25.807 -2.303 -2.989 1.00 0.00 O ATOM 568 CB ALA A 40 -23.615 -4.447 -1.929 1.00 0.00 C ATOM 0 H ALA A 40 -23.237 -5.541 -4.102 1.00 0.00 H new ATOM 0 HA ALA A 40 -25.568 -4.802 -2.693 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -23.967 -3.847 -1.090 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -23.491 -5.481 -1.609 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -22.658 -4.057 -2.278 1.00 0.00 H new ATOM 574 N ALA A 41 -24.067 -2.447 -4.394 1.00 0.00 N ATOM 575 CA ALA A 41 -24.217 -1.092 -4.894 1.00 0.00 C ATOM 576 C ALA A 41 -25.523 -0.914 -5.633 1.00 0.00 C ATOM 577 O ALA A 41 -26.198 0.104 -5.468 1.00 0.00 O ATOM 578 CB ALA A 41 -23.054 -0.726 -5.781 1.00 0.00 C ATOM 0 H ALA A 41 -23.290 -2.964 -4.805 1.00 0.00 H new ATOM 0 HA ALA A 41 -24.229 -0.421 -4.035 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -23.182 0.293 -6.147 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -22.127 -0.793 -5.212 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -23.011 -1.413 -6.626 1.00 0.00 H new ATOM 584 N SER A 42 -25.898 -1.903 -6.445 1.00 0.00 N ATOM 585 CA SER A 42 -27.153 -1.814 -7.153 1.00 0.00 C ATOM 586 C SER A 42 -28.313 -1.797 -6.153 1.00 0.00 C ATOM 587 O SER A 42 -29.284 -1.065 -6.326 1.00 0.00 O ATOM 588 CB SER A 42 -27.318 -2.936 -8.192 1.00 0.00 C ATOM 589 OG SER A 42 -27.209 -4.228 -7.609 1.00 0.00 O ATOM 0 H SER A 42 -25.359 -2.751 -6.619 1.00 0.00 H new ATOM 0 HA SER A 42 -27.159 -0.879 -7.714 1.00 0.00 H new ATOM 0 HB2 SER A 42 -28.289 -2.839 -8.678 1.00 0.00 H new ATOM 0 HB3 SER A 42 -26.561 -2.824 -8.968 1.00 0.00 H new ATOM 0 HG SER A 42 -26.887 -4.145 -6.687 1.00 0.00 H new ATOM 595 N ASN A 43 -28.181 -2.602 -5.091 1.00 0.00 N ATOM 596 CA ASN A 43 -29.166 -2.632 -4.009 1.00 0.00 C ATOM 597 C ASN A 43 -29.247 -1.274 -3.332 1.00 0.00 C ATOM 598 O ASN A 43 -30.332 -0.723 -3.134 1.00 0.00 O ATOM 599 CB ASN A 43 -28.764 -3.688 -2.959 1.00 0.00 C ATOM 600 CG ASN A 43 -29.642 -3.655 -1.702 1.00 0.00 C ATOM 601 OD1 ASN A 43 -30.849 -3.418 -1.774 1.00 0.00 O ATOM 602 ND2 ASN A 43 -29.026 -3.868 -0.538 1.00 0.00 N ATOM 0 H ASN A 43 -27.398 -3.242 -4.960 1.00 0.00 H new ATOM 0 HA ASN A 43 -30.137 -2.885 -4.436 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -28.822 -4.679 -3.409 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -27.724 -3.529 -2.673 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -29.556 -3.838 0.333 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -28.025 -4.061 -0.519 1.00 0.00 H new ATOM 609 N ALA A 44 -28.083 -0.729 -3.011 1.00 0.00 N ATOM 610 CA ALA A 44 -27.994 0.526 -2.305 1.00 0.00 C ATOM 611 C ALA A 44 -28.627 1.668 -3.085 1.00 0.00 C ATOM 612 O ALA A 44 -29.490 2.373 -2.574 1.00 0.00 O ATOM 613 CB ALA A 44 -26.542 0.842 -1.983 1.00 0.00 C ATOM 0 H ALA A 44 -27.180 -1.148 -3.235 1.00 0.00 H new ATOM 0 HA ALA A 44 -28.555 0.422 -1.376 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -26.486 1.791 -1.450 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -26.127 0.050 -1.359 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -25.971 0.911 -2.909 1.00 0.00 H new ATOM 619 N ILE A 45 -28.233 1.813 -4.331 1.00 0.00 N ATOM 620 CA ILE A 45 -28.735 2.887 -5.175 1.00 0.00 C ATOM 621 C ILE A 45 -30.235 2.739 -5.410 1.00 0.00 C ATOM 622 O ILE A 45 -30.989 3.720 -5.351 1.00 0.00 O ATOM 623 CB ILE A 45 -27.993 2.931 -6.527 1.00 0.00 C ATOM 624 CG1 ILE A 45 -26.530 3.330 -6.316 1.00 0.00 C ATOM 625 CG2 ILE A 45 -28.676 3.894 -7.499 1.00 0.00 C ATOM 626 CD1 ILE A 45 -25.679 3.215 -7.563 1.00 0.00 C ATOM 0 H ILE A 45 -27.561 1.198 -4.790 1.00 0.00 H new ATOM 0 HA ILE A 45 -28.552 3.825 -4.651 1.00 0.00 H new ATOM 0 HB ILE A 45 -28.025 1.933 -6.965 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -26.492 4.358 -5.955 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -26.101 2.702 -5.535 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -28.132 3.905 -8.443 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -29.701 3.567 -7.675 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -28.683 4.897 -7.073 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -24.656 3.515 -7.334 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -25.685 2.183 -7.914 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -26.082 3.865 -8.340 1.00 0.00 H new ATOM 638 N LYS A 46 -30.661 1.512 -5.665 1.00 0.00 N ATOM 639 CA LYS A 46 -32.058 1.223 -5.942 1.00 0.00 C ATOM 640 C LYS A 46 -32.956 1.582 -4.748 1.00 0.00 C ATOM 641 O LYS A 46 -34.071 2.076 -4.925 1.00 0.00 O ATOM 642 CB LYS A 46 -32.231 -0.254 -6.327 1.00 0.00 C ATOM 643 CG LYS A 46 -33.644 -0.632 -6.764 1.00 0.00 C ATOM 644 CD LYS A 46 -33.707 -2.068 -7.283 1.00 0.00 C ATOM 645 CE LYS A 46 -33.440 -3.093 -6.182 1.00 0.00 C ATOM 646 NZ LYS A 46 -34.527 -3.129 -5.173 1.00 0.00 N ATOM 0 H LYS A 46 -30.052 0.694 -5.686 1.00 0.00 H new ATOM 0 HA LYS A 46 -32.368 1.843 -6.783 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -31.539 -0.489 -7.136 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -31.949 -0.874 -5.476 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -34.328 -0.518 -5.923 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -33.980 0.052 -7.543 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -34.689 -2.252 -7.718 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -32.976 -2.196 -8.081 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -33.328 -4.081 -6.628 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -32.497 -2.857 -5.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -34.372 -3.927 -4.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -34.530 -2.240 -4.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -35.442 -3.246 -5.653 1.00 0.00 H new ATOM 660 N PHE A 47 -32.464 1.344 -3.536 1.00 0.00 N ATOM 661 CA PHE A 47 -33.254 1.605 -2.333 1.00 0.00 C ATOM 662 C PHE A 47 -33.084 3.053 -1.832 1.00 0.00 C ATOM 663 O PHE A 47 -33.813 3.499 -0.946 1.00 0.00 O ATOM 664 CB PHE A 47 -32.860 0.618 -1.219 1.00 0.00 C ATOM 665 CG PHE A 47 -33.961 0.373 -0.209 1.00 0.00 C ATOM 666 CD1 PHE A 47 -34.825 -0.701 -0.358 1.00 0.00 C ATOM 667 CD2 PHE A 47 -34.134 1.210 0.881 1.00 0.00 C ATOM 668 CE1 PHE A 47 -35.833 -0.931 0.556 1.00 0.00 C ATOM 669 CE2 PHE A 47 -35.142 0.983 1.794 1.00 0.00 C ATOM 670 CZ PHE A 47 -35.991 -0.086 1.632 1.00 0.00 C ATOM 0 H PHE A 47 -31.530 0.974 -3.359 1.00 0.00 H new ATOM 0 HA PHE A 47 -34.303 1.466 -2.595 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -32.575 -0.332 -1.671 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -31.981 1.001 -0.700 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -34.708 -1.366 -1.201 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -33.471 2.051 1.018 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -36.497 -1.773 0.428 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -35.265 1.646 2.638 1.00 0.00 H new ATOM 0 HZ PHE A 47 -36.781 -0.263 2.347 1.00 0.00 H new ATOM 680 N GLY A 48 -32.143 3.786 -2.411 1.00 0.00 N ATOM 681 CA GLY A 48 -31.885 5.149 -1.949 1.00 0.00 C ATOM 682 C GLY A 48 -30.932 5.168 -0.790 1.00 0.00 C ATOM 683 O GLY A 48 -30.858 6.140 -0.035 1.00 0.00 O ATOM 0 H GLY A 48 -31.556 3.472 -3.184 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -31.475 5.740 -2.768 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -32.824 5.619 -1.656 1.00 0.00 H new ATOM 687 N HIS A 49 -30.207 4.081 -0.644 1.00 0.00 N ATOM 688 CA HIS A 49 -29.207 3.949 0.387 1.00 0.00 C ATOM 689 C HIS A 49 -28.065 4.900 0.102 1.00 0.00 C ATOM 690 O HIS A 49 -27.712 5.111 -1.062 1.00 0.00 O ATOM 691 CB HIS A 49 -28.670 2.519 0.428 1.00 0.00 C ATOM 692 CG HIS A 49 -29.661 1.477 0.862 1.00 0.00 C ATOM 693 ND1 HIS A 49 -29.533 0.143 0.538 1.00 0.00 N ATOM 694 CD2 HIS A 49 -30.762 1.561 1.650 1.00 0.00 C ATOM 695 CE1 HIS A 49 -30.502 -0.545 1.109 1.00 0.00 C ATOM 696 NE2 HIS A 49 -31.262 0.285 1.793 1.00 0.00 N ATOM 0 H HIS A 49 -30.297 3.260 -1.242 1.00 0.00 H new ATOM 0 HA HIS A 49 -29.660 4.186 1.349 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -28.302 2.257 -0.564 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -27.815 2.488 1.103 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -31.171 2.461 2.085 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -30.648 -1.612 1.029 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -32.084 0.026 2.338 1.00 0.00 H new ATOM 704 N GLU A 50 -27.508 5.489 1.141 1.00 0.00 N ATOM 705 CA GLU A 50 -26.382 6.382 0.975 1.00 0.00 C ATOM 706 C GLU A 50 -25.212 5.638 0.360 1.00 0.00 C ATOM 707 O GLU A 50 -24.844 4.560 0.822 1.00 0.00 O ATOM 708 CB GLU A 50 -25.970 6.976 2.311 1.00 0.00 C ATOM 709 CG GLU A 50 -24.740 7.874 2.222 1.00 0.00 C ATOM 710 CD GLU A 50 -24.234 8.344 3.568 1.00 0.00 C ATOM 711 OE1 GLU A 50 -24.965 9.058 4.275 1.00 0.00 O ATOM 712 OE2 GLU A 50 -23.089 8.005 3.924 1.00 0.00 O ATOM 0 H GLU A 50 -27.816 5.365 2.105 1.00 0.00 H new ATOM 0 HA GLU A 50 -26.681 7.192 0.310 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -26.802 7.552 2.716 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -25.770 6.167 3.014 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -23.942 7.334 1.712 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -24.979 8.743 1.609 1.00 0.00 H new ATOM 719 N VAL A 51 -24.638 6.214 -0.678 1.00 0.00 N ATOM 720 CA VAL A 51 -23.511 5.612 -1.358 1.00 0.00 C ATOM 721 C VAL A 51 -22.282 6.484 -1.194 1.00 0.00 C ATOM 722 O VAL A 51 -22.309 7.679 -1.493 1.00 0.00 O ATOM 723 CB VAL A 51 -23.809 5.417 -2.867 1.00 0.00 C ATOM 724 CG1 VAL A 51 -22.610 4.815 -3.589 1.00 0.00 C ATOM 725 CG2 VAL A 51 -25.038 4.544 -3.061 1.00 0.00 C ATOM 0 H VAL A 51 -24.938 7.106 -1.071 1.00 0.00 H new ATOM 0 HA VAL A 51 -23.330 4.634 -0.911 1.00 0.00 H new ATOM 0 HB VAL A 51 -24.007 6.398 -3.299 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -22.847 4.689 -4.645 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -21.752 5.479 -3.486 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -22.372 3.845 -3.153 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -25.231 4.419 -4.126 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -24.867 3.568 -2.606 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -25.899 5.018 -2.590 1.00 0.00 H new ATOM 735 N ARG A 52 -21.216 5.894 -0.706 1.00 0.00 N ATOM 736 CA ARG A 52 -19.975 6.611 -0.521 1.00 0.00 C ATOM 737 C ARG A 52 -18.854 5.899 -1.213 1.00 0.00 C ATOM 738 O ARG A 52 -18.793 4.674 -1.223 1.00 0.00 O ATOM 739 CB ARG A 52 -19.666 6.781 0.958 1.00 0.00 C ATOM 740 CG ARG A 52 -20.699 7.607 1.682 1.00 0.00 C ATOM 741 CD ARG A 52 -20.708 9.043 1.185 1.00 0.00 C ATOM 742 NE ARG A 52 -21.671 9.859 1.910 1.00 0.00 N ATOM 743 CZ ARG A 52 -22.597 10.637 1.334 1.00 0.00 C ATOM 744 NH1 ARG A 52 -22.695 10.698 0.008 1.00 0.00 N ATOM 745 NH2 ARG A 52 -23.435 11.342 2.087 1.00 0.00 N ATOM 0 H ARG A 52 -21.183 4.913 -0.428 1.00 0.00 H new ATOM 0 HA ARG A 52 -20.082 7.602 -0.962 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -19.601 5.799 1.426 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -18.689 7.252 1.068 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -21.685 7.165 1.540 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -20.494 7.592 2.752 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -19.712 9.472 1.295 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -20.946 9.058 0.121 1.00 0.00 H new ATOM 0 HE ARG A 52 -21.638 9.837 2.929 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -22.063 10.150 -0.576 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -23.402 11.292 -0.424 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -23.373 11.291 3.104 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -24.140 11.934 1.648 1.00 0.00 H new ATOM 759 N ILE A 53 -17.971 6.656 -1.794 1.00 0.00 N ATOM 760 CA ILE A 53 -16.883 6.102 -2.528 1.00 0.00 C ATOM 761 C ILE A 53 -15.602 6.722 -2.035 1.00 0.00 C ATOM 762 O ILE A 53 -15.353 7.914 -2.241 1.00 0.00 O ATOM 763 CB ILE A 53 -17.058 6.380 -4.038 1.00 0.00 C ATOM 764 CG1 ILE A 53 -18.419 5.844 -4.498 1.00 0.00 C ATOM 765 CG2 ILE A 53 -15.929 5.727 -4.834 1.00 0.00 C ATOM 766 CD1 ILE A 53 -18.843 6.316 -5.858 1.00 0.00 C ATOM 0 H ILE A 53 -17.989 7.676 -1.770 1.00 0.00 H new ATOM 0 HA ILE A 53 -16.854 5.023 -2.380 1.00 0.00 H new ATOM 0 HB ILE A 53 -17.018 7.455 -4.213 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -18.385 4.755 -4.499 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -19.176 6.139 -3.772 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -16.067 5.932 -5.896 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -14.972 6.133 -4.507 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -15.942 4.650 -4.668 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -19.815 5.890 -6.104 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -18.913 7.404 -5.860 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -18.109 5.998 -6.599 1.00 0.00 H new ATOM 778 N THR A 54 -14.808 5.940 -1.370 1.00 0.00 N ATOM 779 CA THR A 54 -13.573 6.416 -0.842 1.00 0.00 C ATOM 780 C THR A 54 -12.419 5.564 -1.345 1.00 0.00 C ATOM 781 O THR A 54 -12.156 4.466 -0.841 1.00 0.00 O ATOM 782 CB THR A 54 -13.606 6.455 0.706 1.00 0.00 C ATOM 783 OG1 THR A 54 -14.149 5.231 1.221 1.00 0.00 O ATOM 784 CG2 THR A 54 -14.448 7.631 1.202 1.00 0.00 C ATOM 0 H THR A 54 -15.000 4.956 -1.180 1.00 0.00 H new ATOM 0 HA THR A 54 -13.422 7.437 -1.192 1.00 0.00 H new ATOM 0 HB THR A 54 -12.583 6.578 1.062 1.00 0.00 H new ATOM 0 HG1 THR A 54 -14.224 4.576 0.496 1.00 0.00 H new ATOM 0 HG21 THR A 54 -14.457 7.638 2.292 1.00 0.00 H new ATOM 0 HG22 THR A 54 -14.020 8.565 0.836 1.00 0.00 H new ATOM 0 HG23 THR A 54 -15.468 7.530 0.832 1.00 0.00 H new ATOM 792 N VAL A 55 -11.756 6.062 -2.372 1.00 0.00 N ATOM 793 CA VAL A 55 -10.641 5.360 -2.983 1.00 0.00 C ATOM 794 C VAL A 55 -9.337 6.183 -2.908 1.00 0.00 C ATOM 795 O VAL A 55 -8.925 6.818 -3.876 1.00 0.00 O ATOM 796 CB VAL A 55 -10.956 4.965 -4.459 1.00 0.00 C ATOM 797 CG1 VAL A 55 -11.997 3.855 -4.500 1.00 0.00 C ATOM 798 CG2 VAL A 55 -11.452 6.171 -5.258 1.00 0.00 C ATOM 0 H VAL A 55 -11.973 6.960 -2.805 1.00 0.00 H new ATOM 0 HA VAL A 55 -10.491 4.444 -2.411 1.00 0.00 H new ATOM 0 HB VAL A 55 -10.032 4.607 -4.914 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -12.206 3.590 -5.537 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -11.617 2.980 -3.972 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -12.914 4.198 -4.021 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -11.664 5.866 -6.283 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -12.361 6.562 -4.800 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -10.685 6.946 -5.261 1.00 0.00 H new