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 -140:sc= 0.492 USER MOD Single : A 6 TYR OH : rot 153:sc= -0.862! USER MOD Single : A 11 SER OG : rot -0:sc= 0.532 USER MOD Single : A 13 ASN : amide:sc= -1.16 K(o=-1.2,f=0) 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 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 CYS SG : rot -23:sc= 0.0576 USER MOD Single : A 42 SER OG : rot 64:sc= 1.11 USER MOD Single : A 43 ASN : amide:sc=-0.00557 X(o=-0.0056,f=0) USER MOD Single : A 46 LYS NZ :NH3+ -167:sc=-0.00653 (180deg=-0.191) USER MOD Single : A 49 HIS : no HD1:sc= -5.77! C(o=-5.8!,f=-9.3!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 47 N ALA A 4 -5.423 -5.778 -6.074 1.00 0.00 N ATOM 48 CA ALA A 4 -6.079 -4.606 -5.523 1.00 0.00 C ATOM 49 C ALA A 4 -7.332 -4.996 -4.752 1.00 0.00 C ATOM 50 O ALA A 4 -8.345 -5.386 -5.340 1.00 0.00 O ATOM 51 CB ALA A 4 -6.435 -3.627 -6.635 1.00 0.00 C ATOM 0 HA ALA A 4 -5.386 -4.124 -4.833 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.926 -2.753 -6.207 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.526 -3.316 -7.151 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.107 -4.110 -7.344 1.00 0.00 H new ATOM 57 N TYR A 5 -7.249 -4.929 -3.440 1.00 0.00 N ATOM 58 CA TYR A 5 -8.379 -5.227 -2.583 1.00 0.00 C ATOM 59 C TYR A 5 -8.948 -3.953 -1.988 1.00 0.00 C ATOM 60 O TYR A 5 -8.217 -3.112 -1.473 1.00 0.00 O ATOM 61 CB TYR A 5 -7.993 -6.211 -1.460 1.00 0.00 C ATOM 62 CG TYR A 5 -9.068 -6.379 -0.388 1.00 0.00 C ATOM 63 CD1 TYR A 5 -10.226 -7.113 -0.633 1.00 0.00 C ATOM 64 CD2 TYR A 5 -8.916 -5.801 0.871 1.00 0.00 C ATOM 65 CE1 TYR A 5 -11.199 -7.264 0.347 1.00 0.00 C ATOM 66 CE2 TYR A 5 -9.882 -5.948 1.853 1.00 0.00 C ATOM 67 CZ TYR A 5 -11.021 -6.678 1.587 1.00 0.00 C ATOM 68 OH TYR A 5 -11.988 -6.833 2.568 1.00 0.00 O ATOM 0 H TYR A 5 -6.400 -4.668 -2.938 1.00 0.00 H new ATOM 0 HA TYR A 5 -9.142 -5.702 -3.200 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.778 -7.184 -1.901 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.074 -5.865 -0.988 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -10.370 -7.572 -1.600 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -8.027 -5.227 1.085 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -12.091 -7.837 0.141 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.744 -5.493 2.823 1.00 0.00 H new ATOM 0 HH TYR A 5 -12.097 -5.990 3.056 1.00 0.00 H new ATOM 78 N TYR A 6 -10.239 -3.809 -2.085 1.00 0.00 N ATOM 79 CA TYR A 6 -10.918 -2.702 -1.480 1.00 0.00 C ATOM 80 C TYR A 6 -11.849 -3.225 -0.410 1.00 0.00 C ATOM 81 O TYR A 6 -12.613 -4.160 -0.641 1.00 0.00 O ATOM 82 CB TYR A 6 -11.664 -1.865 -2.534 1.00 0.00 C ATOM 83 CG TYR A 6 -12.619 -2.648 -3.403 1.00 0.00 C ATOM 84 CD1 TYR A 6 -13.968 -2.713 -3.099 1.00 0.00 C ATOM 85 CD2 TYR A 6 -12.169 -3.322 -4.532 1.00 0.00 C ATOM 86 CE1 TYR A 6 -14.843 -3.421 -3.891 1.00 0.00 C ATOM 87 CE2 TYR A 6 -13.037 -4.034 -5.328 1.00 0.00 C ATOM 88 CZ TYR A 6 -14.373 -4.079 -5.003 1.00 0.00 C ATOM 89 OH TYR A 6 -15.246 -4.785 -5.794 1.00 0.00 O ATOM 0 H TYR A 6 -10.849 -4.456 -2.585 1.00 0.00 H new ATOM 0 HA TYR A 6 -10.191 -2.035 -1.017 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -12.220 -1.077 -2.025 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -10.931 -1.375 -3.174 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -14.340 -2.199 -2.225 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -11.121 -3.286 -4.789 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -15.893 -3.460 -3.640 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -12.672 -4.554 -6.202 1.00 0.00 H new ATOM 0 HH TYR A 6 -14.901 -4.822 -6.710 1.00 0.00 H new ATOM 99 N ASP A 7 -11.764 -2.652 0.761 1.00 0.00 N ATOM 100 CA ASP A 7 -12.551 -3.111 1.873 1.00 0.00 C ATOM 101 C ASP A 7 -13.881 -2.384 1.918 1.00 0.00 C ATOM 102 O ASP A 7 -13.950 -1.199 2.230 1.00 0.00 O ATOM 103 CB ASP A 7 -11.780 -2.926 3.171 1.00 0.00 C ATOM 104 CG ASP A 7 -12.518 -3.462 4.364 1.00 0.00 C ATOM 105 OD1 ASP A 7 -12.838 -4.663 4.372 1.00 0.00 O ATOM 106 OD2 ASP A 7 -12.753 -2.687 5.318 1.00 0.00 O ATOM 0 H ASP A 7 -11.154 -1.862 0.970 1.00 0.00 H new ATOM 0 HA ASP A 7 -12.756 -4.174 1.746 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -10.815 -3.427 3.090 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -11.577 -1.866 3.321 1.00 0.00 H new ATOM 111 N ILE A 8 -14.928 -3.102 1.586 1.00 0.00 N ATOM 112 CA ILE A 8 -16.262 -2.537 1.517 1.00 0.00 C ATOM 113 C ILE A 8 -16.956 -2.518 2.869 1.00 0.00 C ATOM 114 O ILE A 8 -16.664 -3.333 3.752 1.00 0.00 O ATOM 115 CB ILE A 8 -17.148 -3.298 0.506 1.00 0.00 C ATOM 116 CG1 ILE A 8 -17.209 -4.795 0.857 1.00 0.00 C ATOM 117 CG2 ILE A 8 -16.636 -3.094 -0.906 1.00 0.00 C ATOM 118 CD1 ILE A 8 -18.153 -5.594 -0.018 1.00 0.00 C ATOM 0 H ILE A 8 -14.883 -4.095 1.355 1.00 0.00 H new ATOM 0 HA ILE A 8 -16.131 -1.508 1.183 1.00 0.00 H new ATOM 0 HB ILE A 8 -18.160 -2.897 0.563 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -16.208 -5.218 0.775 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -17.516 -4.902 1.897 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -17.272 -3.637 -1.606 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -16.653 -2.032 -1.149 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -15.614 -3.467 -0.980 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -18.140 -6.639 0.292 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -19.164 -5.199 0.082 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -17.835 -5.520 -1.058 1.00 0.00 H new ATOM 130 N VAL A 9 -17.864 -1.580 3.019 1.00 0.00 N ATOM 131 CA VAL A 9 -18.677 -1.465 4.212 1.00 0.00 C ATOM 132 C VAL A 9 -20.114 -1.722 3.803 1.00 0.00 C ATOM 133 O VAL A 9 -20.604 -1.100 2.862 1.00 0.00 O ATOM 134 CB VAL A 9 -18.565 -0.048 4.841 1.00 0.00 C ATOM 135 CG1 VAL A 9 -19.556 0.126 5.985 1.00 0.00 C ATOM 136 CG2 VAL A 9 -17.144 0.223 5.313 1.00 0.00 C ATOM 0 H VAL A 9 -18.061 -0.871 2.313 1.00 0.00 H new ATOM 0 HA VAL A 9 -18.336 -2.183 4.958 1.00 0.00 H new ATOM 0 HB VAL A 9 -18.814 0.680 4.069 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -19.454 1.127 6.405 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -20.571 -0.009 5.611 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -19.353 -0.615 6.758 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -17.090 1.220 5.750 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -16.862 -0.517 6.062 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -16.461 0.160 4.466 1.00 0.00 H new ATOM 146 N GLY A 10 -20.794 -2.606 4.508 1.00 0.00 N ATOM 147 CA GLY A 10 -22.120 -2.980 4.091 1.00 0.00 C ATOM 148 C GLY A 10 -23.212 -2.523 5.022 1.00 0.00 C ATOM 149 O GLY A 10 -23.286 -2.942 6.177 1.00 0.00 O ATOM 0 H GLY A 10 -20.455 -3.066 5.353 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -22.307 -2.567 3.100 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -22.167 -4.065 3.999 1.00 0.00 H new ATOM 153 N SER A 11 -24.044 -1.640 4.520 1.00 0.00 N ATOM 154 CA SER A 11 -25.209 -1.164 5.225 1.00 0.00 C ATOM 155 C SER A 11 -26.232 -0.678 4.204 1.00 0.00 C ATOM 156 O SER A 11 -25.864 -0.109 3.177 1.00 0.00 O ATOM 157 CB SER A 11 -24.845 -0.045 6.211 1.00 0.00 C ATOM 158 OG SER A 11 -23.920 -0.504 7.190 1.00 0.00 O ATOM 0 H SER A 11 -23.927 -1.226 3.595 1.00 0.00 H new ATOM 0 HA SER A 11 -25.634 -1.979 5.811 1.00 0.00 H new ATOM 0 HB2 SER A 11 -24.416 0.797 5.668 1.00 0.00 H new ATOM 0 HB3 SER A 11 -25.748 0.319 6.702 1.00 0.00 H new ATOM 0 HG SER A 11 -23.712 -1.448 7.026 1.00 0.00 H new ATOM 164 N ASP A 12 -27.501 -0.902 4.485 1.00 0.00 N ATOM 165 CA ASP A 12 -28.576 -0.532 3.557 1.00 0.00 C ATOM 166 C ASP A 12 -28.730 0.978 3.436 1.00 0.00 C ATOM 167 O ASP A 12 -29.237 1.480 2.439 1.00 0.00 O ATOM 168 CB ASP A 12 -29.913 -1.178 3.977 1.00 0.00 C ATOM 169 CG ASP A 12 -30.447 -0.662 5.308 1.00 0.00 C ATOM 170 OD1 ASP A 12 -29.741 -0.800 6.330 1.00 0.00 O ATOM 171 OD2 ASP A 12 -31.583 -0.146 5.343 1.00 0.00 O ATOM 0 H ASP A 12 -27.823 -1.339 5.348 1.00 0.00 H new ATOM 0 HA ASP A 12 -28.296 -0.914 2.575 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -30.656 -0.994 3.201 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -29.781 -2.258 4.042 1.00 0.00 H new ATOM 176 N ASN A 13 -28.280 1.698 4.445 1.00 0.00 N ATOM 177 CA ASN A 13 -28.401 3.150 4.443 1.00 0.00 C ATOM 178 C ASN A 13 -27.085 3.813 4.112 1.00 0.00 C ATOM 179 O ASN A 13 -27.050 4.898 3.526 1.00 0.00 O ATOM 180 CB ASN A 13 -28.847 3.641 5.808 1.00 0.00 C ATOM 181 CG ASN A 13 -30.251 3.214 6.180 1.00 0.00 C ATOM 182 OD1 ASN A 13 -30.542 2.966 7.352 1.00 0.00 O ATOM 183 ND2 ASN A 13 -31.133 3.149 5.203 1.00 0.00 N ATOM 0 H ASN A 13 -27.830 1.309 5.273 1.00 0.00 H new ATOM 0 HA ASN A 13 -29.137 3.411 3.683 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -28.152 3.271 6.562 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -28.790 4.729 5.829 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -32.098 2.886 5.404 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -30.851 3.362 4.246 1.00 0.00 H new ATOM 190 N ARG A 14 -25.998 3.155 4.464 1.00 0.00 N ATOM 191 CA ARG A 14 -24.673 3.719 4.268 1.00 0.00 C ATOM 192 C ARG A 14 -23.756 2.669 3.700 1.00 0.00 C ATOM 193 O ARG A 14 -23.264 1.814 4.430 1.00 0.00 O ATOM 194 CB ARG A 14 -24.085 4.203 5.607 1.00 0.00 C ATOM 195 CG ARG A 14 -24.989 5.123 6.413 1.00 0.00 C ATOM 196 CD ARG A 14 -25.279 6.429 5.698 1.00 0.00 C ATOM 197 NE ARG A 14 -24.099 7.289 5.584 1.00 0.00 N ATOM 198 CZ ARG A 14 -23.652 8.085 6.571 1.00 0.00 C ATOM 199 NH1 ARG A 14 -24.179 8.002 7.791 1.00 0.00 N ATOM 200 NH2 ARG A 14 -22.671 8.942 6.338 1.00 0.00 N ATOM 0 H ARG A 14 -26.004 2.227 4.888 1.00 0.00 H new ATOM 0 HA ARG A 14 -24.760 4.562 3.583 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -23.843 3.332 6.216 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -23.148 4.723 5.408 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -25.928 4.611 6.622 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -24.521 5.335 7.374 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -25.664 6.214 4.701 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -26.063 6.965 6.234 1.00 0.00 H new ATOM 0 HE ARG A 14 -23.585 7.284 4.703 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -24.925 7.332 7.980 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -23.837 8.608 8.537 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -22.253 8.999 5.409 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -22.332 9.546 7.087 1.00 0.00 H new ATOM 214 N TRP A 15 -23.534 2.704 2.420 1.00 0.00 N ATOM 215 CA TRP A 15 -22.638 1.756 1.825 1.00 0.00 C ATOM 216 C TRP A 15 -21.364 2.484 1.457 1.00 0.00 C ATOM 217 O TRP A 15 -21.395 3.502 0.751 1.00 0.00 O ATOM 218 CB TRP A 15 -23.303 1.083 0.623 1.00 0.00 C ATOM 219 CG TRP A 15 -22.724 -0.260 0.283 1.00 0.00 C ATOM 220 CD1 TRP A 15 -22.996 -1.445 0.909 1.00 0.00 C ATOM 221 CD2 TRP A 15 -21.793 -0.565 -0.760 1.00 0.00 C ATOM 222 NE1 TRP A 15 -22.280 -2.460 0.331 1.00 0.00 N ATOM 223 CE2 TRP A 15 -21.537 -1.951 -0.696 1.00 0.00 C ATOM 224 CE3 TRP A 15 -21.147 0.191 -1.739 1.00 0.00 C ATOM 225 CZ2 TRP A 15 -20.667 -2.588 -1.568 1.00 0.00 C ATOM 226 CZ3 TRP A 15 -20.283 -0.447 -2.604 1.00 0.00 C ATOM 227 CH2 TRP A 15 -20.051 -1.823 -2.515 1.00 0.00 C ATOM 0 H TRP A 15 -23.955 3.371 1.773 1.00 0.00 H new ATOM 0 HA TRP A 15 -22.391 0.957 2.524 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -24.368 0.968 0.826 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -23.212 1.737 -0.244 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -23.677 -1.564 1.739 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -22.299 -3.438 0.621 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -21.320 1.254 -1.818 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -20.484 -3.650 -1.500 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -19.776 0.127 -3.365 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -19.370 -2.290 -3.211 1.00 0.00 H new ATOM 238 N GLY A 16 -20.253 1.967 1.932 1.00 0.00 N ATOM 239 CA GLY A 16 -18.998 2.647 1.768 1.00 0.00 C ATOM 240 C GLY A 16 -17.985 1.850 0.998 1.00 0.00 C ATOM 241 O GLY A 16 -17.837 0.641 1.203 1.00 0.00 O ATOM 0 H GLY A 16 -20.198 1.080 2.433 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -19.170 3.594 1.256 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -18.591 2.886 2.751 1.00 0.00 H new ATOM 245 N ILE A 17 -17.295 2.525 0.112 1.00 0.00 N ATOM 246 CA ILE A 17 -16.279 1.914 -0.712 1.00 0.00 C ATOM 247 C ILE A 17 -14.917 2.404 -0.251 1.00 0.00 C ATOM 248 O ILE A 17 -14.512 3.517 -0.573 1.00 0.00 O ATOM 249 CB ILE A 17 -16.508 2.317 -2.186 1.00 0.00 C ATOM 250 CG1 ILE A 17 -17.957 1.990 -2.559 1.00 0.00 C ATOM 251 CG2 ILE A 17 -15.535 1.564 -3.106 1.00 0.00 C ATOM 252 CD1 ILE A 17 -18.508 2.773 -3.716 1.00 0.00 C ATOM 0 H ILE A 17 -17.423 3.522 -0.060 1.00 0.00 H new ATOM 0 HA ILE A 17 -16.327 0.828 -0.626 1.00 0.00 H new ATOM 0 HB ILE A 17 -16.326 3.385 -2.309 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -18.025 0.928 -2.794 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -18.589 2.165 -1.688 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -15.710 1.860 -4.140 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -14.509 1.807 -2.828 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -15.694 0.491 -3.003 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -19.538 2.470 -3.903 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -18.479 3.837 -3.482 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -17.907 2.581 -4.605 1.00 0.00 H new ATOM 264 N ARG A 18 -14.221 1.587 0.514 1.00 0.00 N ATOM 265 CA ARG A 18 -12.930 1.983 1.052 1.00 0.00 C ATOM 266 C ARG A 18 -11.810 1.232 0.368 1.00 0.00 C ATOM 267 O ARG A 18 -11.835 0.013 0.288 1.00 0.00 O ATOM 268 CB ARG A 18 -12.861 1.706 2.560 1.00 0.00 C ATOM 269 CG ARG A 18 -11.608 2.261 3.219 1.00 0.00 C ATOM 270 CD ARG A 18 -11.493 1.842 4.681 1.00 0.00 C ATOM 271 NE ARG A 18 -11.213 0.409 4.834 1.00 0.00 N ATOM 272 CZ ARG A 18 -9.976 -0.124 4.799 1.00 0.00 C ATOM 273 NH1 ARG A 18 -8.917 0.650 4.553 1.00 0.00 N ATOM 274 NH2 ARG A 18 -9.802 -1.424 5.003 1.00 0.00 N ATOM 0 H ARG A 18 -14.523 0.649 0.777 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.815 3.052 0.872 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.738 2.138 3.042 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.904 0.630 2.727 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.729 1.916 2.674 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.617 3.349 3.154 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.700 2.417 5.159 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.420 2.085 5.200 1.00 0.00 H new ATOM 0 HE ARG A 18 -12.003 -0.221 4.975 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.042 1.649 4.391 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.982 0.242 4.527 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.606 -2.024 5.187 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.864 -1.823 4.976 1.00 0.00 H new ATOM 288 N HIS A 19 -10.835 1.949 -0.136 1.00 0.00 N ATOM 289 CA HIS A 19 -9.681 1.297 -0.715 1.00 0.00 C ATOM 290 C HIS A 19 -8.721 0.907 0.374 1.00 0.00 C ATOM 291 O HIS A 19 -8.240 1.756 1.121 1.00 0.00 O ATOM 292 CB HIS A 19 -8.983 2.175 -1.757 1.00 0.00 C ATOM 293 CG HIS A 19 -7.860 1.465 -2.467 1.00 0.00 C ATOM 294 ND1 HIS A 19 -6.530 1.738 -2.243 1.00 0.00 N ATOM 295 CD2 HIS A 19 -7.884 0.484 -3.404 1.00 0.00 C ATOM 296 CE1 HIS A 19 -5.784 0.959 -3.002 1.00 0.00 C ATOM 297 NE2 HIS A 19 -6.583 0.189 -3.717 1.00 0.00 N ATOM 0 H HIS A 19 -10.814 2.969 -0.159 1.00 0.00 H new ATOM 0 HA HIS A 19 -10.028 0.403 -1.234 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -9.716 2.510 -2.491 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.590 3.067 -1.269 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.765 0.022 -3.825 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -4.704 0.952 -3.033 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.281 -0.512 -4.393 1.00 0.00 H new ATOM 305 N ASP A 20 -8.456 -0.371 0.466 1.00 0.00 N ATOM 306 CA ASP A 20 -7.536 -0.870 1.446 1.00 0.00 C ATOM 307 C ASP A 20 -6.139 -0.648 0.899 1.00 0.00 C ATOM 308 O ASP A 20 -5.738 -1.283 -0.074 1.00 0.00 O ATOM 309 CB ASP A 20 -7.815 -2.354 1.714 1.00 0.00 C ATOM 310 CG ASP A 20 -7.246 -2.839 3.028 1.00 0.00 C ATOM 311 OD1 ASP A 20 -6.758 -3.988 3.081 1.00 0.00 O ATOM 312 OD2 ASP A 20 -7.309 -2.075 4.028 1.00 0.00 O ATOM 0 H ASP A 20 -8.869 -1.086 -0.132 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.643 -0.351 2.399 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.892 -2.521 1.708 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.395 -2.948 0.902 1.00 0.00 H new ATOM 388 N TYR A 27 -8.159 -12.122 -0.440 1.00 0.00 N ATOM 389 CA TYR A 27 -9.211 -12.540 -1.329 1.00 0.00 C ATOM 390 C TYR A 27 -8.674 -13.507 -2.363 1.00 0.00 C ATOM 391 O TYR A 27 -7.620 -13.272 -2.951 1.00 0.00 O ATOM 392 CB TYR A 27 -9.828 -11.327 -2.015 1.00 0.00 C ATOM 393 CG TYR A 27 -11.287 -11.149 -1.708 1.00 0.00 C ATOM 394 CD1 TYR A 27 -11.706 -10.569 -0.517 1.00 0.00 C ATOM 395 CD2 TYR A 27 -12.247 -11.563 -2.606 1.00 0.00 C ATOM 396 CE1 TYR A 27 -13.047 -10.410 -0.237 1.00 0.00 C ATOM 397 CE2 TYR A 27 -13.584 -11.406 -2.338 1.00 0.00 C ATOM 398 CZ TYR A 27 -13.984 -10.827 -1.152 1.00 0.00 C ATOM 399 OH TYR A 27 -15.324 -10.668 -0.879 1.00 0.00 O ATOM 0 HA TYR A 27 -9.981 -13.046 -0.746 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.288 -10.431 -1.709 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.700 -11.424 -3.093 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.970 -10.238 0.201 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -11.942 -12.019 -3.536 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -13.359 -9.961 0.695 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -14.322 -11.735 -3.055 1.00 0.00 H new ATOM 0 HH TYR A 27 -15.854 -11.013 -1.628 1.00 0.00 H new ATOM 409 N SER A 28 -9.388 -14.602 -2.567 1.00 0.00 N ATOM 410 CA SER A 28 -8.974 -15.614 -3.516 1.00 0.00 C ATOM 411 C SER A 28 -9.016 -15.090 -4.958 1.00 0.00 C ATOM 412 O SER A 28 -8.143 -15.403 -5.771 1.00 0.00 O ATOM 413 CB SER A 28 -9.844 -16.862 -3.375 1.00 0.00 C ATOM 414 OG SER A 28 -9.764 -17.389 -2.059 1.00 0.00 O ATOM 0 H SER A 28 -10.262 -14.810 -2.083 1.00 0.00 H new ATOM 0 HA SER A 28 -7.940 -15.876 -3.291 1.00 0.00 H new ATOM 0 HB2 SER A 28 -10.880 -16.617 -3.611 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.524 -17.617 -4.093 1.00 0.00 H new ATOM 0 HG SER A 28 -10.330 -18.186 -1.991 1.00 0.00 H new ATOM 420 N SER A 29 -10.038 -14.306 -5.274 1.00 0.00 N ATOM 421 CA SER A 29 -10.176 -13.758 -6.608 1.00 0.00 C ATOM 422 C SER A 29 -10.969 -12.456 -6.584 1.00 0.00 C ATOM 423 O SER A 29 -11.854 -12.270 -5.742 1.00 0.00 O ATOM 424 CB SER A 29 -10.858 -14.775 -7.535 1.00 0.00 C ATOM 425 OG SER A 29 -11.001 -14.255 -8.849 1.00 0.00 O ATOM 0 H SER A 29 -10.778 -14.039 -4.625 1.00 0.00 H new ATOM 0 HA SER A 29 -9.178 -13.544 -6.990 1.00 0.00 H new ATOM 0 HB2 SER A 29 -10.272 -15.693 -7.566 1.00 0.00 H new ATOM 0 HB3 SER A 29 -11.838 -15.036 -7.135 1.00 0.00 H new ATOM 0 HG SER A 29 -11.436 -14.923 -9.419 1.00 0.00 H new ATOM 431 N LYS A 30 -10.648 -11.564 -7.516 1.00 0.00 N ATOM 432 CA LYS A 30 -11.339 -10.290 -7.644 1.00 0.00 C ATOM 433 C LYS A 30 -12.787 -10.452 -8.003 1.00 0.00 C ATOM 434 O LYS A 30 -13.598 -9.638 -7.617 1.00 0.00 O ATOM 435 CB LYS A 30 -10.669 -9.375 -8.651 1.00 0.00 C ATOM 436 CG LYS A 30 -9.516 -8.600 -8.077 1.00 0.00 C ATOM 437 CD LYS A 30 -8.928 -7.627 -9.104 1.00 0.00 C ATOM 438 CE LYS A 30 -8.339 -8.354 -10.307 1.00 0.00 C ATOM 439 NZ LYS A 30 -7.911 -7.406 -11.372 1.00 0.00 N ATOM 0 H LYS A 30 -9.905 -11.705 -8.200 1.00 0.00 H new ATOM 0 HA LYS A 30 -11.281 -9.830 -6.658 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -10.314 -9.970 -9.492 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.408 -8.676 -9.044 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.849 -8.047 -7.199 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.742 -9.291 -7.744 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.705 -6.941 -9.440 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.154 -7.024 -8.630 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.485 -8.952 -9.988 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.078 -9.045 -10.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.516 -7.939 -12.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.731 -6.853 -11.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.187 -6.763 -10.994 1.00 0.00 H new ATOM 453 N GLU A 31 -13.123 -11.504 -8.732 1.00 0.00 N ATOM 454 CA GLU A 31 -14.486 -11.681 -9.164 1.00 0.00 C ATOM 455 C GLU A 31 -15.401 -11.813 -7.963 1.00 0.00 C ATOM 456 O GLU A 31 -16.471 -11.277 -7.960 1.00 0.00 O ATOM 457 CB GLU A 31 -14.630 -12.894 -10.079 1.00 0.00 C ATOM 458 CG GLU A 31 -14.565 -14.215 -9.350 1.00 0.00 C ATOM 459 CD GLU A 31 -14.595 -15.405 -10.274 1.00 0.00 C ATOM 460 OE1 GLU A 31 -15.697 -15.931 -10.530 1.00 0.00 O ATOM 461 OE2 GLU A 31 -13.516 -15.832 -10.736 1.00 0.00 O ATOM 0 H GLU A 31 -12.476 -12.234 -9.030 1.00 0.00 H new ATOM 0 HA GLU A 31 -14.774 -10.799 -9.736 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -15.580 -12.828 -10.609 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -13.843 -12.866 -10.832 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.653 -14.249 -8.754 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -15.403 -14.281 -8.656 1.00 0.00 H new ATOM 468 N ALA A 32 -14.949 -12.511 -6.928 1.00 0.00 N ATOM 469 CA ALA A 32 -15.746 -12.659 -5.725 1.00 0.00 C ATOM 470 C ALA A 32 -15.947 -11.320 -5.051 1.00 0.00 C ATOM 471 O ALA A 32 -17.012 -11.046 -4.501 1.00 0.00 O ATOM 472 CB ALA A 32 -15.103 -13.628 -4.764 1.00 0.00 C ATOM 0 H ALA A 32 -14.043 -12.978 -6.901 1.00 0.00 H new ATOM 0 HA ALA A 32 -16.718 -13.057 -6.017 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -15.722 -13.720 -3.871 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -15.007 -14.604 -5.241 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -14.115 -13.262 -4.485 1.00 0.00 H new ATOM 478 N ALA A 33 -14.918 -10.489 -5.095 1.00 0.00 N ATOM 479 CA ALA A 33 -14.976 -9.179 -4.486 1.00 0.00 C ATOM 480 C ALA A 33 -15.862 -8.264 -5.295 1.00 0.00 C ATOM 481 O ALA A 33 -16.856 -7.764 -4.798 1.00 0.00 O ATOM 482 CB ALA A 33 -13.578 -8.585 -4.358 1.00 0.00 C ATOM 0 H ALA A 33 -14.031 -10.704 -5.549 1.00 0.00 H new ATOM 0 HA ALA A 33 -15.399 -9.282 -3.487 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -13.642 -7.599 -3.898 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -12.962 -9.236 -3.738 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -13.129 -8.495 -5.347 1.00 0.00 H new ATOM 488 N PHE A 34 -15.517 -8.094 -6.558 1.00 0.00 N ATOM 489 CA PHE A 34 -16.254 -7.222 -7.438 1.00 0.00 C ATOM 490 C PHE A 34 -17.692 -7.669 -7.629 1.00 0.00 C ATOM 491 O PHE A 34 -18.606 -6.852 -7.547 1.00 0.00 O ATOM 492 CB PHE A 34 -15.558 -7.074 -8.783 1.00 0.00 C ATOM 493 CG PHE A 34 -14.350 -6.197 -8.729 1.00 0.00 C ATOM 494 CD1 PHE A 34 -13.109 -6.721 -8.422 1.00 0.00 C ATOM 495 CD2 PHE A 34 -14.459 -4.838 -8.980 1.00 0.00 C ATOM 496 CE1 PHE A 34 -11.997 -5.913 -8.367 1.00 0.00 C ATOM 497 CE2 PHE A 34 -13.344 -4.024 -8.927 1.00 0.00 C ATOM 498 CZ PHE A 34 -12.110 -4.568 -8.620 1.00 0.00 C ATOM 0 H PHE A 34 -14.721 -8.557 -6.996 1.00 0.00 H new ATOM 0 HA PHE A 34 -16.280 -6.246 -6.952 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -15.267 -8.060 -9.144 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -16.263 -6.665 -9.506 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -13.011 -7.778 -8.223 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -15.423 -4.413 -9.219 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -11.034 -6.337 -8.125 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -13.436 -2.966 -9.125 1.00 0.00 H new ATOM 0 HZ PHE A 34 -11.236 -3.935 -8.579 1.00 0.00 H new ATOM 508 N GLU A 35 -17.898 -8.966 -7.867 1.00 0.00 N ATOM 509 CA GLU A 35 -19.239 -9.485 -8.084 1.00 0.00 C ATOM 510 C GLU A 35 -20.128 -9.211 -6.886 1.00 0.00 C ATOM 511 O GLU A 35 -21.196 -8.620 -7.018 1.00 0.00 O ATOM 512 CB GLU A 35 -19.226 -10.983 -8.377 1.00 0.00 C ATOM 513 CG GLU A 35 -20.607 -11.551 -8.656 1.00 0.00 C ATOM 514 CD GLU A 35 -20.576 -13.030 -8.974 1.00 0.00 C ATOM 515 OE1 GLU A 35 -20.562 -13.849 -8.035 1.00 0.00 O ATOM 516 OE2 GLU A 35 -20.566 -13.380 -10.165 1.00 0.00 O ATOM 0 H GLU A 35 -17.158 -9.666 -7.913 1.00 0.00 H new ATOM 0 HA GLU A 35 -19.641 -8.967 -8.955 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -18.582 -11.173 -9.236 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -18.789 -11.509 -7.528 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -21.246 -11.383 -7.789 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -21.055 -11.013 -9.492 1.00 0.00 H new ATOM 523 N ALA A 36 -19.672 -9.625 -5.716 1.00 0.00 N ATOM 524 CA ALA A 36 -20.449 -9.446 -4.504 1.00 0.00 C ATOM 525 C ALA A 36 -20.608 -7.974 -4.139 1.00 0.00 C ATOM 526 O ALA A 36 -21.703 -7.525 -3.804 1.00 0.00 O ATOM 527 CB ALA A 36 -19.834 -10.203 -3.355 1.00 0.00 C ATOM 0 H ALA A 36 -18.772 -10.085 -5.581 1.00 0.00 H new ATOM 0 HA ALA A 36 -21.443 -9.848 -4.701 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -20.434 -10.053 -2.458 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -19.800 -11.266 -3.596 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -18.822 -9.838 -3.179 1.00 0.00 H new ATOM 533 N ALA A 37 -19.510 -7.227 -4.213 1.00 0.00 N ATOM 534 CA ALA A 37 -19.520 -5.813 -3.869 1.00 0.00 C ATOM 535 C ALA A 37 -20.462 -5.023 -4.759 1.00 0.00 C ATOM 536 O ALA A 37 -21.284 -4.254 -4.271 1.00 0.00 O ATOM 537 CB ALA A 37 -18.117 -5.238 -3.919 1.00 0.00 C ATOM 0 H ALA A 37 -18.600 -7.581 -4.509 1.00 0.00 H new ATOM 0 HA ALA A 37 -19.891 -5.727 -2.848 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -18.148 -4.180 -3.658 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.481 -5.768 -3.210 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -17.713 -5.352 -4.925 1.00 0.00 H new ATOM 543 N CYS A 38 -20.357 -5.222 -6.068 1.00 0.00 N ATOM 544 CA CYS A 38 -21.220 -4.518 -6.996 1.00 0.00 C ATOM 545 C CYS A 38 -22.675 -4.959 -6.819 1.00 0.00 C ATOM 546 O CYS A 38 -23.601 -4.158 -6.970 1.00 0.00 O ATOM 547 CB CYS A 38 -20.752 -4.671 -8.449 1.00 0.00 C ATOM 548 SG CYS A 38 -20.990 -6.313 -9.165 1.00 0.00 S ATOM 0 H CYS A 38 -19.689 -5.859 -6.503 1.00 0.00 H new ATOM 0 HA CYS A 38 -21.159 -3.455 -6.763 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -21.283 -3.944 -9.063 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -19.693 -4.419 -8.501 1.00 0.00 H new ATOM 0 HG CYS A 38 -21.062 -7.195 -8.213 1.00 0.00 H new ATOM 554 N ALA A 39 -22.873 -6.249 -6.506 1.00 0.00 N ATOM 555 CA ALA A 39 -24.207 -6.778 -6.245 1.00 0.00 C ATOM 556 C ALA A 39 -24.831 -6.064 -5.051 1.00 0.00 C ATOM 557 O ALA A 39 -25.978 -5.604 -5.110 1.00 0.00 O ATOM 558 CB ALA A 39 -24.148 -8.279 -5.990 1.00 0.00 C ATOM 0 H ALA A 39 -22.124 -6.938 -6.429 1.00 0.00 H new ATOM 0 HA ALA A 39 -24.827 -6.602 -7.124 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -25.153 -8.655 -5.797 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -23.734 -8.781 -6.865 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -23.515 -8.477 -5.125 1.00 0.00 H new ATOM 564 N ALA A 40 -24.058 -5.958 -3.976 1.00 0.00 N ATOM 565 CA ALA A 40 -24.498 -5.250 -2.772 1.00 0.00 C ATOM 566 C ALA A 40 -24.724 -3.780 -3.075 1.00 0.00 C ATOM 567 O ALA A 40 -25.674 -3.177 -2.581 1.00 0.00 O ATOM 568 CB ALA A 40 -23.475 -5.411 -1.656 1.00 0.00 C ATOM 0 H ALA A 40 -23.120 -6.354 -3.910 1.00 0.00 H new ATOM 0 HA ALA A 40 -25.441 -5.684 -2.441 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -23.818 -4.879 -0.769 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -23.356 -6.469 -1.421 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -22.518 -5.001 -1.978 1.00 0.00 H new ATOM 574 N ALA A 41 -23.854 -3.211 -3.902 1.00 0.00 N ATOM 575 CA ALA A 41 -23.971 -1.819 -4.298 1.00 0.00 C ATOM 576 C ALA A 41 -25.261 -1.583 -5.068 1.00 0.00 C ATOM 577 O ALA A 41 -25.911 -0.560 -4.886 1.00 0.00 O ATOM 578 CB ALA A 41 -22.772 -1.397 -5.133 1.00 0.00 C ATOM 0 H ALA A 41 -23.057 -3.698 -4.311 1.00 0.00 H new ATOM 0 HA ALA A 41 -23.995 -1.211 -3.394 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -22.878 -0.351 -5.420 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -21.860 -1.522 -4.549 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -22.717 -2.015 -6.029 1.00 0.00 H new ATOM 584 N SER A 42 -25.627 -2.537 -5.923 1.00 0.00 N ATOM 585 CA SER A 42 -26.858 -2.430 -6.694 1.00 0.00 C ATOM 586 C SER A 42 -28.059 -2.383 -5.765 1.00 0.00 C ATOM 587 O SER A 42 -28.947 -1.553 -5.925 1.00 0.00 O ATOM 588 CB SER A 42 -26.999 -3.606 -7.656 1.00 0.00 C ATOM 589 OG SER A 42 -25.871 -3.702 -8.522 1.00 0.00 O ATOM 0 H SER A 42 -25.090 -3.387 -6.097 1.00 0.00 H new ATOM 0 HA SER A 42 -26.815 -1.508 -7.273 1.00 0.00 H new ATOM 0 HB2 SER A 42 -27.106 -4.531 -7.090 1.00 0.00 H new ATOM 0 HB3 SER A 42 -27.906 -3.488 -8.248 1.00 0.00 H new ATOM 0 HG SER A 42 -25.068 -3.893 -7.993 1.00 0.00 H new ATOM 595 N ASN A 43 -28.073 -3.276 -4.782 1.00 0.00 N ATOM 596 CA ASN A 43 -29.147 -3.310 -3.797 1.00 0.00 C ATOM 597 C ASN A 43 -29.160 -2.023 -2.991 1.00 0.00 C ATOM 598 O ASN A 43 -30.214 -1.439 -2.742 1.00 0.00 O ATOM 599 CB ASN A 43 -28.991 -4.522 -2.868 1.00 0.00 C ATOM 600 CG ASN A 43 -30.026 -4.544 -1.751 1.00 0.00 C ATOM 601 OD1 ASN A 43 -31.151 -5.010 -1.938 1.00 0.00 O ATOM 602 ND2 ASN A 43 -29.645 -4.063 -0.579 1.00 0.00 N ATOM 0 H ASN A 43 -27.353 -3.986 -4.646 1.00 0.00 H new ATOM 0 HA ASN A 43 -30.097 -3.403 -4.324 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -29.076 -5.437 -3.454 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -27.992 -4.514 -2.432 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -30.292 -4.070 0.210 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -28.704 -3.685 -0.464 1.00 0.00 H new ATOM 609 N ALA A 44 -27.976 -1.584 -2.598 1.00 0.00 N ATOM 610 CA ALA A 44 -27.826 -0.379 -1.819 1.00 0.00 C ATOM 611 C ALA A 44 -28.325 0.857 -2.577 1.00 0.00 C ATOM 612 O ALA A 44 -29.112 1.639 -2.048 1.00 0.00 O ATOM 613 CB ALA A 44 -26.378 -0.209 -1.392 1.00 0.00 C ATOM 0 H ALA A 44 -27.097 -2.056 -2.812 1.00 0.00 H new ATOM 0 HA ALA A 44 -28.446 -0.477 -0.928 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -26.277 0.704 -0.805 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -26.074 -1.064 -0.789 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -25.743 -0.144 -2.276 1.00 0.00 H new ATOM 619 N ILE A 45 -27.871 1.024 -3.828 1.00 0.00 N ATOM 620 CA ILE A 45 -28.270 2.185 -4.632 1.00 0.00 C ATOM 621 C ILE A 45 -29.754 2.118 -4.953 1.00 0.00 C ATOM 622 O ILE A 45 -30.429 3.141 -5.068 1.00 0.00 O ATOM 623 CB ILE A 45 -27.425 2.320 -5.938 1.00 0.00 C ATOM 624 CG1 ILE A 45 -27.678 3.677 -6.605 1.00 0.00 C ATOM 625 CG2 ILE A 45 -27.719 1.184 -6.912 1.00 0.00 C ATOM 626 CD1 ILE A 45 -26.738 3.978 -7.751 1.00 0.00 C ATOM 0 H ILE A 45 -27.236 0.379 -4.298 1.00 0.00 H new ATOM 0 HA ILE A 45 -28.075 3.077 -4.037 1.00 0.00 H new ATOM 0 HB ILE A 45 -26.373 2.257 -5.660 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -28.704 3.706 -6.972 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -27.586 4.463 -5.855 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -27.114 1.309 -7.810 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -27.478 0.230 -6.442 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -28.775 1.200 -7.181 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -26.979 4.954 -8.172 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -25.711 3.983 -7.387 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -26.846 3.214 -8.521 1.00 0.00 H new ATOM 638 N LYS A 46 -30.250 0.906 -5.074 1.00 0.00 N ATOM 639 CA LYS A 46 -31.656 0.652 -5.290 1.00 0.00 C ATOM 640 C LYS A 46 -32.478 1.173 -4.108 1.00 0.00 C ATOM 641 O LYS A 46 -33.578 1.694 -4.277 1.00 0.00 O ATOM 642 CB LYS A 46 -31.877 -0.848 -5.462 1.00 0.00 C ATOM 643 CG LYS A 46 -33.319 -1.262 -5.631 1.00 0.00 C ATOM 644 CD LYS A 46 -33.424 -2.757 -5.831 1.00 0.00 C ATOM 645 CE LYS A 46 -34.864 -3.194 -5.953 1.00 0.00 C ATOM 646 NZ LYS A 46 -35.596 -3.019 -4.664 1.00 0.00 N ATOM 0 H LYS A 46 -29.681 0.061 -5.025 1.00 0.00 H new ATOM 0 HA LYS A 46 -31.981 1.172 -6.191 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -31.313 -1.187 -6.331 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -31.465 -1.363 -4.594 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -33.893 -0.966 -4.753 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -33.754 -0.744 -6.486 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -32.877 -3.045 -6.729 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -32.955 -3.272 -4.993 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -35.357 -2.616 -6.735 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -34.904 -4.240 -6.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -36.504 -3.523 -4.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -35.025 -3.404 -3.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -35.770 -2.007 -4.498 1.00 0.00 H new ATOM 660 N PHE A 47 -31.919 1.032 -2.917 1.00 0.00 N ATOM 661 CA PHE A 47 -32.586 1.439 -1.694 1.00 0.00 C ATOM 662 C PHE A 47 -32.338 2.931 -1.393 1.00 0.00 C ATOM 663 O PHE A 47 -32.942 3.505 -0.479 1.00 0.00 O ATOM 664 CB PHE A 47 -32.093 0.560 -0.535 1.00 0.00 C ATOM 665 CG PHE A 47 -32.903 0.690 0.724 1.00 0.00 C ATOM 666 CD1 PHE A 47 -34.143 0.080 0.825 1.00 0.00 C ATOM 667 CD2 PHE A 47 -32.429 1.420 1.803 1.00 0.00 C ATOM 668 CE1 PHE A 47 -34.895 0.196 1.974 1.00 0.00 C ATOM 669 CE2 PHE A 47 -33.177 1.539 2.956 1.00 0.00 C ATOM 670 CZ PHE A 47 -34.413 0.927 3.041 1.00 0.00 C ATOM 0 H PHE A 47 -30.992 0.633 -2.772 1.00 0.00 H new ATOM 0 HA PHE A 47 -33.661 1.308 -1.816 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -32.103 -0.482 -0.854 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -31.057 0.816 -0.315 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -34.525 -0.493 -0.007 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -31.464 1.901 1.740 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -35.860 -0.284 2.039 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -32.797 2.109 3.791 1.00 0.00 H new ATOM 0 HZ PHE A 47 -35.002 1.021 3.942 1.00 0.00 H new ATOM 680 N GLY A 48 -31.471 3.556 -2.180 1.00 0.00 N ATOM 681 CA GLY A 48 -31.168 4.964 -1.976 1.00 0.00 C ATOM 682 C GLY A 48 -30.151 5.176 -0.890 1.00 0.00 C ATOM 683 O GLY A 48 -30.283 6.090 -0.074 1.00 0.00 O ATOM 0 H GLY A 48 -30.973 3.117 -2.954 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -30.797 5.392 -2.907 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -32.084 5.498 -1.722 1.00 0.00 H new ATOM 687 N HIS A 49 -29.159 4.314 -0.845 1.00 0.00 N ATOM 688 CA HIS A 49 -28.100 4.428 0.136 1.00 0.00 C ATOM 689 C HIS A 49 -27.252 5.658 -0.135 1.00 0.00 C ATOM 690 O HIS A 49 -26.993 6.003 -1.298 1.00 0.00 O ATOM 691 CB HIS A 49 -27.187 3.183 0.099 1.00 0.00 C ATOM 692 CG HIS A 49 -26.102 3.236 -0.971 1.00 0.00 C ATOM 693 ND1 HIS A 49 -26.354 3.105 -2.316 1.00 0.00 N ATOM 694 CD2 HIS A 49 -24.773 3.442 -0.868 1.00 0.00 C ATOM 695 CE1 HIS A 49 -25.226 3.226 -2.992 1.00 0.00 C ATOM 696 NE2 HIS A 49 -24.252 3.430 -2.137 1.00 0.00 N ATOM 0 H HIS A 49 -29.063 3.522 -1.480 1.00 0.00 H new ATOM 0 HA HIS A 49 -28.567 4.511 1.118 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -26.715 3.063 1.074 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -27.803 2.299 -0.067 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -24.219 3.590 0.048 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -25.123 3.167 -4.065 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -23.269 3.559 -2.376 1.00 0.00 H new ATOM 704 N GLU A 50 -26.845 6.330 0.907 1.00 0.00 N ATOM 705 CA GLU A 50 -25.869 7.364 0.754 1.00 0.00 C ATOM 706 C GLU A 50 -24.576 6.702 0.334 1.00 0.00 C ATOM 707 O GLU A 50 -24.122 5.748 0.987 1.00 0.00 O ATOM 708 CB GLU A 50 -25.660 8.116 2.048 1.00 0.00 C ATOM 709 CG GLU A 50 -24.612 9.217 1.943 1.00 0.00 C ATOM 710 CD GLU A 50 -24.272 9.830 3.275 1.00 0.00 C ATOM 711 OE1 GLU A 50 -23.085 9.777 3.663 1.00 0.00 O ATOM 712 OE2 GLU A 50 -25.185 10.360 3.946 1.00 0.00 O ATOM 0 H GLU A 50 -27.173 6.180 1.861 1.00 0.00 H new ATOM 0 HA GLU A 50 -26.207 8.085 0.009 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -26.607 8.554 2.362 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -25.361 7.412 2.825 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -23.706 8.808 1.495 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -24.976 9.996 1.273 1.00 0.00 H new ATOM 719 N VAL A 51 -23.985 7.167 -0.728 1.00 0.00 N ATOM 720 CA VAL A 51 -22.772 6.557 -1.207 1.00 0.00 C ATOM 721 C VAL A 51 -21.558 7.287 -0.655 1.00 0.00 C ATOM 722 O VAL A 51 -21.519 8.513 -0.618 1.00 0.00 O ATOM 723 CB VAL A 51 -22.725 6.500 -2.764 1.00 0.00 C ATOM 724 CG1 VAL A 51 -22.669 7.893 -3.378 1.00 0.00 C ATOM 725 CG2 VAL A 51 -21.563 5.636 -3.246 1.00 0.00 C ATOM 0 H VAL A 51 -24.317 7.960 -1.277 1.00 0.00 H new ATOM 0 HA VAL A 51 -22.756 5.528 -0.847 1.00 0.00 H new ATOM 0 HB VAL A 51 -23.652 6.036 -3.102 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -22.637 7.811 -4.464 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -23.554 8.457 -3.082 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -21.776 8.410 -3.027 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -21.554 5.614 -4.336 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -20.624 6.054 -2.884 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -21.680 4.622 -2.863 1.00 0.00 H new ATOM 735 N ARG A 52 -20.607 6.530 -0.162 1.00 0.00 N ATOM 736 CA ARG A 52 -19.394 7.101 0.363 1.00 0.00 C ATOM 737 C ARG A 52 -18.210 6.437 -0.304 1.00 0.00 C ATOM 738 O ARG A 52 -18.024 5.223 -0.193 1.00 0.00 O ATOM 739 CB ARG A 52 -19.327 6.886 1.876 1.00 0.00 C ATOM 740 CG ARG A 52 -18.390 7.835 2.615 1.00 0.00 C ATOM 741 CD ARG A 52 -18.988 9.237 2.729 1.00 0.00 C ATOM 742 NE ARG A 52 -18.837 10.020 1.495 1.00 0.00 N ATOM 743 CZ ARG A 52 -19.834 10.674 0.874 1.00 0.00 C ATOM 744 NH1 ARG A 52 -21.096 10.502 1.261 1.00 0.00 N ATOM 745 NH2 ARG A 52 -19.566 11.461 -0.170 1.00 0.00 N ATOM 0 H ARG A 52 -20.652 5.512 -0.114 1.00 0.00 H new ATOM 0 HA ARG A 52 -19.377 8.172 0.162 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -20.330 6.993 2.289 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -19.010 5.861 2.070 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -18.186 7.443 3.611 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -17.436 7.887 2.091 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -20.047 9.157 2.976 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -18.508 9.767 3.552 1.00 0.00 H new ATOM 0 HE ARG A 52 -17.907 10.071 1.079 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -21.311 9.871 2.033 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -21.848 11.001 0.786 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -18.605 11.566 -0.496 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -20.322 11.958 -0.642 1.00 0.00 H new ATOM 759 N ILE A 53 -17.424 7.216 -1.005 1.00 0.00 N ATOM 760 CA ILE A 53 -16.266 6.693 -1.683 1.00 0.00 C ATOM 761 C ILE A 53 -15.032 7.124 -0.941 1.00 0.00 C ATOM 762 O ILE A 53 -14.736 8.316 -0.854 1.00 0.00 O ATOM 763 CB ILE A 53 -16.165 7.183 -3.164 1.00 0.00 C ATOM 764 CG1 ILE A 53 -17.451 6.876 -3.950 1.00 0.00 C ATOM 765 CG2 ILE A 53 -14.964 6.545 -3.854 1.00 0.00 C ATOM 766 CD1 ILE A 53 -18.545 7.913 -3.780 1.00 0.00 C ATOM 0 H ILE A 53 -17.567 8.219 -1.121 1.00 0.00 H new ATOM 0 HA ILE A 53 -16.358 5.607 -1.702 1.00 0.00 H new ATOM 0 HB ILE A 53 -16.034 8.265 -3.145 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -17.206 6.793 -5.009 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -17.834 5.905 -3.635 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -14.907 6.896 -4.884 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -14.052 6.822 -3.326 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -15.073 5.461 -3.846 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -19.417 7.622 -4.366 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -18.822 7.981 -2.728 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -18.184 8.882 -4.123 1.00 0.00 H new ATOM 778 N THR A 54 -14.322 6.183 -0.389 1.00 0.00 N ATOM 779 CA THR A 54 -13.133 6.499 0.330 1.00 0.00 C ATOM 780 C THR A 54 -11.924 5.858 -0.341 1.00 0.00 C ATOM 781 O THR A 54 -11.604 4.687 -0.116 1.00 0.00 O ATOM 782 CB THR A 54 -13.243 6.044 1.799 1.00 0.00 C ATOM 783 OG1 THR A 54 -14.430 6.606 2.381 1.00 0.00 O ATOM 784 CG2 THR A 54 -12.027 6.491 2.603 1.00 0.00 C ATOM 0 H THR A 54 -14.551 5.190 -0.426 1.00 0.00 H new ATOM 0 HA THR A 54 -13.003 7.581 0.321 1.00 0.00 H new ATOM 0 HB THR A 54 -13.290 4.955 1.822 1.00 0.00 H new ATOM 0 HG1 THR A 54 -14.505 6.318 3.315 1.00 0.00 H new ATOM 0 HG21 THR A 54 -12.131 6.157 3.635 1.00 0.00 H new ATOM 0 HG22 THR A 54 -11.125 6.058 2.170 1.00 0.00 H new ATOM 0 HG23 THR A 54 -11.955 7.578 2.579 1.00 0.00 H new ATOM 792 N VAL A 55 -11.277 6.631 -1.180 1.00 0.00 N ATOM 793 CA VAL A 55 -10.069 6.204 -1.864 1.00 0.00 C ATOM 794 C VAL A 55 -8.912 7.182 -1.595 1.00 0.00 C ATOM 795 O VAL A 55 -8.654 8.093 -2.380 1.00 0.00 O ATOM 796 CB VAL A 55 -10.297 6.046 -3.403 1.00 0.00 C ATOM 797 CG1 VAL A 55 -11.140 4.812 -3.695 1.00 0.00 C ATOM 798 CG2 VAL A 55 -10.972 7.287 -3.991 1.00 0.00 C ATOM 0 H VAL A 55 -11.571 7.580 -1.412 1.00 0.00 H new ATOM 0 HA VAL A 55 -9.803 5.226 -1.464 1.00 0.00 H new ATOM 0 HB VAL A 55 -9.320 5.929 -3.873 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -11.288 4.719 -4.771 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -10.629 3.925 -3.321 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -12.108 4.908 -3.203 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -11.118 7.149 -5.062 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -11.938 7.438 -3.510 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -10.341 8.159 -3.820 1.00 0.00 H new