USER MOD reduce.3.24.130724 H: found=0, std=0, add=631, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 632 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 11 LYS NZ :NH3+ -165:sc= -0.0933 (180deg=-0.411) USER MOD Set 1.2: B 19 TYR OH : rot -111:sc= 0.223! USER MOD Set 2.1: A 58 MET CE :methyl -138:sc= -5.17! (180deg=-5.52!) USER MOD Set 2.2: A 64 SER OG : rot 170:sc= -0.518 USER MOD Set 2.3: A 68 LYS NZ :NH3+ 180:sc= -0.0903 (180deg=0.0992) USER MOD Set 3.1: A 46 MET CE :methyl 160:sc= -0.416 (180deg=-1.08) USER MOD Set 3.2: A 79 HIS : no HD1:sc= -0.0279 X(o=-0.44,f=-0.75) USER MOD Set 4.1: A 8 THR OG1 : rot 140:sc=-0.00708 USER MOD Set 4.2: A 11 MET CE :methyl 145:sc= -2.78! (180deg=-5.97!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN :FLIP amide:sc= -2.21! C(o=-6.6!,f=-2.2!) USER MOD Single : A 21 LYS NZ :NH3+ 149:sc= 0.189 (180deg=0.00557) USER MOD Single : A 22 GLN : amide:sc= -4.86! C(o=-4.9!,f=-11!) USER MOD Single : A 23 MET CE :methyl -140:sc= -3.62! (180deg=-9.15!) USER MOD Single : A 33 GLN : amide:sc= -1.73! C(o=-1.7!,f=-6.6!) USER MOD Single : A 35 MET CE :methyl -175:sc= -4.61 (180deg=-4.88!) USER MOD Single : A 36 HIS : no HD1:sc= -1.74 X(o=-1.7,f=-2.1!) USER MOD Single : A 38 THR OG1 : rot -150:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -142:sc= 0.416 (180deg=-0.627) USER MOD Single : A 44 THR OG1 : rot 180:sc= -1.45 USER MOD Single : A 52 ASN : amide:sc= -0.514 X(o=-0.51,f=-0.37) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 57 HIS : no HD1:sc=-0.000691 X(o=-0.00069,f=-0.13) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 77 GLN : amide:sc= -0.703 K(o=-0.7,f=-1.8!) USER MOD Single : B 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 7 ASN :FLIP amide:sc= -0.215 F(o=-2.5!,f=-0.22) USER MOD Single : B 9 ASN : amide:sc=-0.00915 X(o=-0.0092,f=-0.43) USER MOD Single : B 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 94 N THR A 8 -8.132 -6.669 -5.174 1.00 0.00 N ATOM 95 CA THR A 8 -8.719 -5.527 -4.484 1.00 0.00 C ATOM 96 C THR A 8 -9.671 -4.770 -5.400 1.00 0.00 C ATOM 97 O THR A 8 -10.665 -4.209 -4.942 1.00 0.00 O ATOM 98 CB THR A 8 -7.619 -4.591 -3.978 1.00 0.00 C ATOM 99 OG1 THR A 8 -8.131 -3.697 -3.005 1.00 0.00 O ATOM 100 CG2 THR A 8 -6.977 -3.763 -5.071 1.00 0.00 C ATOM 0 HA THR A 8 -9.287 -5.900 -3.632 1.00 0.00 H new ATOM 0 HB THR A 8 -6.859 -5.247 -3.554 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.475 -3.587 -2.285 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.207 -3.124 -4.639 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.526 -4.424 -5.811 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.735 -3.144 -5.551 1.00 0.00 H new ATOM 108 N ALA A 9 -9.372 -4.765 -6.696 1.00 0.00 N ATOM 109 CA ALA A 9 -10.240 -4.114 -7.666 1.00 0.00 C ATOM 110 C ALA A 9 -11.624 -4.744 -7.613 1.00 0.00 C ATOM 111 O ALA A 9 -12.640 -4.066 -7.780 1.00 0.00 O ATOM 112 CB ALA A 9 -9.656 -4.215 -9.065 1.00 0.00 C ATOM 0 H ALA A 9 -8.541 -5.202 -7.094 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.321 -3.056 -7.416 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -10.321 -3.722 -9.774 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.679 -3.732 -9.087 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -9.548 -5.264 -9.339 1.00 0.00 H new ATOM 118 N SER A 10 -11.649 -6.043 -7.336 1.00 0.00 N ATOM 119 CA SER A 10 -12.898 -6.773 -7.200 1.00 0.00 C ATOM 120 C SER A 10 -13.554 -6.436 -5.868 1.00 0.00 C ATOM 121 O SER A 10 -14.778 -6.335 -5.778 1.00 0.00 O ATOM 122 CB SER A 10 -12.651 -8.278 -7.302 1.00 0.00 C ATOM 123 OG SER A 10 -13.615 -8.899 -8.134 1.00 0.00 O ATOM 0 H SER A 10 -10.813 -6.612 -7.201 1.00 0.00 H new ATOM 0 HA SER A 10 -13.566 -6.478 -8.009 1.00 0.00 H new ATOM 0 HB2 SER A 10 -11.652 -8.459 -7.700 1.00 0.00 H new ATOM 0 HB3 SER A 10 -12.684 -8.723 -6.308 1.00 0.00 H new ATOM 0 HG SER A 10 -13.433 -9.861 -8.184 1.00 0.00 H new ATOM 129 N MET A 11 -12.730 -6.222 -4.841 1.00 0.00 N ATOM 130 CA MET A 11 -13.246 -5.847 -3.530 1.00 0.00 C ATOM 131 C MET A 11 -13.924 -4.489 -3.610 1.00 0.00 C ATOM 132 O MET A 11 -14.940 -4.255 -2.964 1.00 0.00 O ATOM 133 CB MET A 11 -12.129 -5.797 -2.488 1.00 0.00 C ATOM 134 CG MET A 11 -11.273 -7.050 -2.444 1.00 0.00 C ATOM 135 SD MET A 11 -10.765 -7.488 -0.770 1.00 0.00 S ATOM 136 CE MET A 11 -9.450 -6.305 -0.493 1.00 0.00 C ATOM 0 H MET A 11 -11.714 -6.301 -4.893 1.00 0.00 H new ATOM 0 HA MET A 11 -13.969 -6.604 -3.224 1.00 0.00 H new ATOM 0 HB2 MET A 11 -11.490 -4.939 -2.696 1.00 0.00 H new ATOM 0 HB3 MET A 11 -12.570 -5.635 -1.504 1.00 0.00 H new ATOM 0 HG2 MET A 11 -11.829 -7.880 -2.879 1.00 0.00 H new ATOM 0 HG3 MET A 11 -10.387 -6.901 -3.061 1.00 0.00 H new ATOM 0 HE1 MET A 11 -9.452 -5.997 0.553 1.00 0.00 H new ATOM 0 HE2 MET A 11 -8.491 -6.764 -0.735 1.00 0.00 H new ATOM 0 HE3 MET A 11 -9.605 -5.433 -1.128 1.00 0.00 H new ATOM 146 N LEU A 12 -13.354 -3.603 -4.422 1.00 0.00 N ATOM 147 CA LEU A 12 -13.913 -2.274 -4.618 1.00 0.00 C ATOM 148 C LEU A 12 -15.381 -2.381 -5.001 1.00 0.00 C ATOM 149 O LEU A 12 -16.254 -1.830 -4.331 1.00 0.00 O ATOM 150 CB LEU A 12 -13.140 -1.538 -5.717 1.00 0.00 C ATOM 151 CG LEU A 12 -12.134 -0.484 -5.235 1.00 0.00 C ATOM 152 CD1 LEU A 12 -11.349 -0.982 -4.029 1.00 0.00 C ATOM 153 CD2 LEU A 12 -11.189 -0.108 -6.367 1.00 0.00 C ATOM 0 H LEU A 12 -12.503 -3.785 -4.955 1.00 0.00 H new ATOM 0 HA LEU A 12 -13.828 -1.713 -3.687 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -12.606 -2.276 -6.315 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -13.858 -1.052 -6.377 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.690 0.402 -4.928 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.645 -0.213 -3.711 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.037 -1.204 -3.213 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.803 -1.886 -4.299 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.479 0.640 -6.015 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.648 -0.994 -6.698 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.763 0.299 -7.200 1.00 0.00 H new ATOM 165 N ALA A 13 -15.641 -3.119 -6.073 1.00 0.00 N ATOM 166 CA ALA A 13 -17.000 -3.345 -6.538 1.00 0.00 C ATOM 167 C ALA A 13 -17.790 -4.174 -5.528 1.00 0.00 C ATOM 168 O ALA A 13 -19.018 -4.110 -5.483 1.00 0.00 O ATOM 169 CB ALA A 13 -16.979 -4.038 -7.893 1.00 0.00 C ATOM 0 H ALA A 13 -14.923 -3.573 -6.638 1.00 0.00 H new ATOM 0 HA ALA A 13 -17.494 -2.379 -6.642 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -18.001 -4.203 -8.233 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -16.453 -3.412 -8.614 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -16.467 -4.996 -7.804 1.00 0.00 H new ATOM 175 N SER A 14 -17.074 -4.965 -4.730 1.00 0.00 N ATOM 176 CA SER A 14 -17.707 -5.833 -3.742 1.00 0.00 C ATOM 177 C SER A 14 -17.622 -5.247 -2.333 1.00 0.00 C ATOM 178 O SER A 14 -17.719 -5.977 -1.345 1.00 0.00 O ATOM 179 CB SER A 14 -17.055 -7.217 -3.765 1.00 0.00 C ATOM 180 OG SER A 14 -17.434 -7.941 -4.923 1.00 0.00 O ATOM 0 H SER A 14 -16.056 -5.022 -4.749 1.00 0.00 H new ATOM 0 HA SER A 14 -18.761 -5.918 -4.007 1.00 0.00 H new ATOM 0 HB2 SER A 14 -15.970 -7.112 -3.737 1.00 0.00 H new ATOM 0 HB3 SER A 14 -17.344 -7.774 -2.874 1.00 0.00 H new ATOM 0 HG SER A 14 -17.003 -8.821 -4.914 1.00 0.00 H new ATOM 186 N ALA A 15 -17.472 -3.930 -2.241 1.00 0.00 N ATOM 187 CA ALA A 15 -17.389 -3.260 -0.947 1.00 0.00 C ATOM 188 C ALA A 15 -18.273 -2.010 -0.914 1.00 0.00 C ATOM 189 O ALA A 15 -17.786 -0.906 -0.668 1.00 0.00 O ATOM 190 CB ALA A 15 -15.948 -2.894 -0.637 1.00 0.00 C ATOM 0 H ALA A 15 -17.405 -3.306 -3.045 1.00 0.00 H new ATOM 0 HA ALA A 15 -17.752 -3.950 -0.185 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -15.900 -2.395 0.331 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -15.341 -3.799 -0.610 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -15.568 -2.225 -1.410 1.00 0.00 H new ATOM 241 N GLU A 19 -16.192 0.112 3.474 1.00 0.00 N ATOM 242 CA GLU A 19 -15.160 -0.903 3.477 1.00 0.00 C ATOM 243 C GLU A 19 -13.829 -0.325 3.017 1.00 0.00 C ATOM 244 O GLU A 19 -12.868 -1.062 2.806 1.00 0.00 O ATOM 245 CB GLU A 19 -15.568 -2.034 2.541 1.00 0.00 C ATOM 246 CG GLU A 19 -16.419 -3.116 3.186 1.00 0.00 C ATOM 247 CD GLU A 19 -15.716 -3.840 4.321 1.00 0.00 C ATOM 248 OE1 GLU A 19 -15.256 -3.167 5.266 1.00 0.00 O ATOM 249 OE2 GLU A 19 -15.650 -5.087 4.275 1.00 0.00 O ATOM 0 HA GLU A 19 -15.042 -1.278 4.494 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -16.118 -1.611 1.700 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -14.667 -2.493 2.134 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -17.338 -2.668 3.565 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -16.708 -3.842 2.426 1.00 0.00 H new ATOM 256 N GLN A 20 -13.789 0.994 2.843 1.00 0.00 N ATOM 257 CA GLN A 20 -12.586 1.667 2.357 1.00 0.00 C ATOM 258 C GLN A 20 -11.344 1.177 3.093 1.00 0.00 C ATOM 259 O GLN A 20 -10.439 0.603 2.487 1.00 0.00 O ATOM 260 CB GLN A 20 -12.702 3.195 2.493 1.00 0.00 C ATOM 261 CG GLN A 20 -13.865 3.673 3.353 1.00 0.00 C ATOM 262 CD GLN A 20 -13.719 3.277 4.809 1.00 0.00 C ATOM 263 OE1 GLN A 20 -12.658 3.758 5.449 1.00 0.00 O flip ATOM 264 NE2 GLN A 20 -14.547 2.549 5.354 1.00 0.00 N flip ATOM 0 H GLN A 20 -14.574 1.617 3.031 1.00 0.00 H new ATOM 0 HA GLN A 20 -12.488 1.420 1.300 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -11.774 3.580 2.916 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -12.802 3.628 1.498 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -13.942 4.758 3.282 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -14.795 3.261 2.960 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -15.347 2.202 4.825 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -14.434 2.292 6.335 1.00 0.00 H new ATOM 273 N LYS A 21 -11.319 1.376 4.404 1.00 0.00 N ATOM 274 CA LYS A 21 -10.179 0.965 5.217 1.00 0.00 C ATOM 275 C LYS A 21 -9.888 -0.524 5.051 1.00 0.00 C ATOM 276 O LYS A 21 -8.769 -0.971 5.285 1.00 0.00 O ATOM 277 CB LYS A 21 -10.444 1.280 6.692 1.00 0.00 C ATOM 278 CG LYS A 21 -11.901 1.127 7.098 1.00 0.00 C ATOM 279 CD LYS A 21 -12.084 0.015 8.119 1.00 0.00 C ATOM 280 CE LYS A 21 -12.510 -1.285 7.456 1.00 0.00 C ATOM 281 NZ LYS A 21 -13.938 -1.608 7.730 1.00 0.00 N ATOM 0 H LYS A 21 -12.074 1.819 4.928 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.306 1.523 4.877 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.833 0.622 7.310 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.124 2.301 6.899 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.264 2.067 7.514 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.505 0.915 6.216 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.151 -0.140 8.661 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.833 0.313 8.853 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.355 -1.211 6.380 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -11.879 -2.099 7.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.337 -2.129 6.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.003 -2.194 8.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.472 -0.727 7.872 1.00 0.00 H new ATOM 295 N GLN A 22 -10.906 -1.293 4.679 1.00 0.00 N ATOM 296 CA GLN A 22 -10.739 -2.729 4.479 1.00 0.00 C ATOM 297 C GLN A 22 -9.971 -3.030 3.194 1.00 0.00 C ATOM 298 O GLN A 22 -8.806 -3.426 3.233 1.00 0.00 O ATOM 299 CB GLN A 22 -12.098 -3.435 4.444 1.00 0.00 C ATOM 300 CG GLN A 22 -12.018 -4.884 3.979 1.00 0.00 C ATOM 301 CD GLN A 22 -13.122 -5.251 3.008 1.00 0.00 C ATOM 302 OE1 GLN A 22 -13.623 -4.403 2.271 1.00 0.00 O ATOM 303 NE2 GLN A 22 -13.505 -6.522 3.000 1.00 0.00 N ATOM 0 H GLN A 22 -11.851 -0.949 4.510 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.161 -3.107 5.322 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -12.540 -3.405 5.440 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -12.767 -2.886 3.782 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.052 -5.056 3.505 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -12.069 -5.542 4.846 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -13.062 -7.192 3.629 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -14.242 -6.828 2.365 1.00 0.00 H new ATOM 312 N MET A 23 -10.652 -2.887 2.058 1.00 0.00 N ATOM 313 CA MET A 23 -10.061 -3.219 0.764 1.00 0.00 C ATOM 314 C MET A 23 -8.948 -2.250 0.359 1.00 0.00 C ATOM 315 O MET A 23 -7.790 -2.430 0.735 1.00 0.00 O ATOM 316 CB MET A 23 -11.134 -3.278 -0.339 1.00 0.00 C ATOM 317 CG MET A 23 -12.473 -2.650 0.032 1.00 0.00 C ATOM 318 SD MET A 23 -12.423 -0.849 0.024 1.00 0.00 S ATOM 319 CE MET A 23 -13.648 -0.477 -1.228 1.00 0.00 C ATOM 0 H MET A 23 -11.611 -2.544 2.008 1.00 0.00 H new ATOM 0 HA MET A 23 -9.612 -4.206 0.878 1.00 0.00 H new ATOM 0 HB2 MET A 23 -10.749 -2.778 -1.227 1.00 0.00 H new ATOM 0 HB3 MET A 23 -11.301 -4.321 -0.608 1.00 0.00 H new ATOM 0 HG2 MET A 23 -13.236 -2.991 -0.668 1.00 0.00 H new ATOM 0 HG3 MET A 23 -12.770 -2.997 1.022 1.00 0.00 H new ATOM 0 HE1 MET A 23 -13.300 0.353 -1.843 1.00 0.00 H new ATOM 0 HE2 MET A 23 -13.803 -1.354 -1.857 1.00 0.00 H new ATOM 0 HE3 MET A 23 -14.588 -0.204 -0.748 1.00 0.00 H new ATOM 329 N LEU A 24 -9.300 -1.259 -0.453 1.00 0.00 N ATOM 330 CA LEU A 24 -8.329 -0.314 -1.000 1.00 0.00 C ATOM 331 C LEU A 24 -7.613 0.505 0.065 1.00 0.00 C ATOM 332 O LEU A 24 -6.814 1.380 -0.269 1.00 0.00 O ATOM 333 CB LEU A 24 -9.022 0.645 -1.980 1.00 0.00 C ATOM 334 CG LEU A 24 -10.386 1.204 -1.547 1.00 0.00 C ATOM 335 CD1 LEU A 24 -10.304 1.870 -0.184 1.00 0.00 C ATOM 336 CD2 LEU A 24 -10.901 2.194 -2.579 1.00 0.00 C ATOM 0 H LEU A 24 -10.261 -1.087 -0.750 1.00 0.00 H new ATOM 0 HA LEU A 24 -7.576 -0.916 -1.509 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.353 1.485 -2.165 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.152 0.126 -2.930 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.081 0.367 -1.474 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -11.286 2.255 0.093 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -9.978 1.141 0.558 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.590 2.693 -0.223 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.868 2.582 -2.260 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -10.194 3.018 -2.678 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -11.011 1.693 -3.541 1.00 0.00 H new ATOM 348 N GLY A 25 -7.921 0.275 1.334 1.00 0.00 N ATOM 349 CA GLY A 25 -7.350 1.121 2.357 1.00 0.00 C ATOM 350 C GLY A 25 -7.881 2.519 2.170 1.00 0.00 C ATOM 351 O GLY A 25 -9.088 2.740 2.217 1.00 0.00 O ATOM 0 H GLY A 25 -8.541 -0.464 1.666 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.609 0.746 3.347 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.262 1.116 2.289 1.00 0.00 H new ATOM 355 N GLU A 26 -6.998 3.456 1.890 1.00 0.00 N ATOM 356 CA GLU A 26 -7.436 4.771 1.471 1.00 0.00 C ATOM 357 C GLU A 26 -7.894 4.670 0.017 1.00 0.00 C ATOM 358 O GLU A 26 -9.080 4.765 -0.295 1.00 0.00 O ATOM 359 CB GLU A 26 -6.309 5.795 1.616 1.00 0.00 C ATOM 360 CG GLU A 26 -6.508 6.751 2.780 1.00 0.00 C ATOM 361 CD GLU A 26 -6.382 6.067 4.125 1.00 0.00 C ATOM 362 OE1 GLU A 26 -5.365 5.378 4.347 1.00 0.00 O ATOM 363 OE2 GLU A 26 -7.300 6.220 4.958 1.00 0.00 O ATOM 0 H GLU A 26 -5.987 3.334 1.944 1.00 0.00 H new ATOM 0 HA GLU A 26 -8.258 5.110 2.102 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.364 5.268 1.746 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.229 6.370 0.693 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.774 7.554 2.715 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -7.493 7.212 2.702 1.00 0.00 H new ATOM 370 N ARG A 27 -6.916 4.440 -0.851 1.00 0.00 N ATOM 371 CA ARG A 27 -7.132 4.214 -2.274 1.00 0.00 C ATOM 372 C ARG A 27 -5.902 3.513 -2.837 1.00 0.00 C ATOM 373 O ARG A 27 -5.728 3.390 -4.046 1.00 0.00 O ATOM 374 CB ARG A 27 -7.363 5.538 -3.008 1.00 0.00 C ATOM 375 CG ARG A 27 -7.864 5.377 -4.441 1.00 0.00 C ATOM 376 CD ARG A 27 -8.749 4.148 -4.605 1.00 0.00 C ATOM 377 NE ARG A 27 -9.141 3.933 -5.996 1.00 0.00 N ATOM 378 CZ ARG A 27 -10.373 3.605 -6.378 1.00 0.00 C ATOM 379 NH1 ARG A 27 -11.338 3.466 -5.478 1.00 0.00 N ATOM 380 NH2 ARG A 27 -10.643 3.424 -7.664 1.00 0.00 N ATOM 0 H ARG A 27 -5.933 4.405 -0.580 1.00 0.00 H new ATOM 0 HA ARG A 27 -8.019 3.597 -2.415 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.085 6.131 -2.447 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.430 6.101 -3.022 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.423 6.267 -4.731 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -7.012 5.302 -5.116 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.219 3.269 -4.238 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.642 4.261 -3.991 1.00 0.00 H new ATOM 0 HE ARG A 27 -8.428 4.041 -6.717 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -11.137 3.611 -4.488 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -12.281 3.215 -5.776 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -9.906 3.536 -8.360 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -11.587 3.173 -7.956 1.00 0.00 H new ATOM 394 N LEU A 28 -5.058 3.054 -1.919 1.00 0.00 N ATOM 395 CA LEU A 28 -3.758 2.481 -2.247 1.00 0.00 C ATOM 396 C LEU A 28 -3.840 1.295 -3.202 1.00 0.00 C ATOM 397 O LEU A 28 -3.517 1.417 -4.383 1.00 0.00 O ATOM 398 CB LEU A 28 -3.074 2.029 -0.951 1.00 0.00 C ATOM 399 CG LEU A 28 -2.183 3.065 -0.263 1.00 0.00 C ATOM 400 CD1 LEU A 28 -0.937 3.333 -1.091 1.00 0.00 C ATOM 401 CD2 LEU A 28 -2.955 4.347 -0.007 1.00 0.00 C ATOM 0 H LEU A 28 -5.259 3.069 -0.919 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.187 3.258 -2.755 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.845 1.718 -0.246 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.470 1.149 -1.171 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.867 2.664 0.700 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.316 4.072 -0.585 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.374 2.407 -1.211 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.226 3.712 -2.071 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.305 5.072 0.483 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.305 4.756 -0.955 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.810 4.135 0.635 1.00 0.00 H new ATOM 413 N PHE A 29 -4.200 0.140 -2.657 1.00 0.00 N ATOM 414 CA PHE A 29 -4.236 -1.115 -3.408 1.00 0.00 C ATOM 415 C PHE A 29 -4.667 -0.944 -4.875 1.00 0.00 C ATOM 416 O PHE A 29 -4.003 -1.465 -5.764 1.00 0.00 O ATOM 417 CB PHE A 29 -5.140 -2.126 -2.694 1.00 0.00 C ATOM 418 CG PHE A 29 -4.489 -3.466 -2.473 1.00 0.00 C ATOM 419 CD1 PHE A 29 -3.866 -4.137 -3.516 1.00 0.00 C ATOM 420 CD2 PHE A 29 -4.506 -4.058 -1.219 1.00 0.00 C ATOM 421 CE1 PHE A 29 -3.272 -5.368 -3.310 1.00 0.00 C ATOM 422 CE2 PHE A 29 -3.911 -5.288 -1.010 1.00 0.00 C ATOM 423 CZ PHE A 29 -3.302 -5.946 -2.058 1.00 0.00 C ATOM 0 H PHE A 29 -4.476 0.044 -1.680 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.213 -1.489 -3.439 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.441 -1.714 -1.731 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -6.049 -2.265 -3.279 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.845 -3.692 -4.500 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.990 -3.552 -0.396 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.785 -5.877 -4.129 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.923 -5.734 -0.026 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.849 -6.913 -1.898 1.00 0.00 H new ATOM 433 N PRO A 30 -5.768 -0.215 -5.166 1.00 0.00 N ATOM 434 CA PRO A 30 -6.259 -0.043 -6.546 1.00 0.00 C ATOM 435 C PRO A 30 -5.247 0.617 -7.481 1.00 0.00 C ATOM 436 O PRO A 30 -5.089 0.196 -8.630 1.00 0.00 O ATOM 437 CB PRO A 30 -7.484 0.860 -6.388 1.00 0.00 C ATOM 438 CG PRO A 30 -7.917 0.669 -4.982 1.00 0.00 C ATOM 439 CD PRO A 30 -6.662 0.433 -4.191 1.00 0.00 C ATOM 0 HA PRO A 30 -6.467 -1.011 -7.002 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -7.235 1.902 -6.587 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.273 0.582 -7.086 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.450 1.546 -4.615 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -8.598 -0.178 -4.895 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.241 1.366 -3.816 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.845 -0.205 -3.326 1.00 0.00 H new ATOM 447 N LEU A 31 -4.560 1.649 -6.998 1.00 0.00 N ATOM 448 CA LEU A 31 -3.595 2.358 -7.840 1.00 0.00 C ATOM 449 C LEU A 31 -2.383 1.481 -8.090 1.00 0.00 C ATOM 450 O LEU A 31 -1.907 1.358 -9.222 1.00 0.00 O ATOM 451 CB LEU A 31 -3.146 3.677 -7.201 1.00 0.00 C ATOM 452 CG LEU A 31 -3.988 4.158 -6.025 1.00 0.00 C ATOM 453 CD1 LEU A 31 -3.100 4.568 -4.862 1.00 0.00 C ATOM 454 CD2 LEU A 31 -4.887 5.308 -6.444 1.00 0.00 C ATOM 0 H LEU A 31 -4.649 2.009 -6.048 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.089 2.589 -8.784 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.115 3.565 -6.865 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.149 4.451 -7.968 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.620 3.333 -5.698 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.720 4.908 -4.033 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.503 3.714 -4.542 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.439 5.376 -5.176 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.480 5.636 -5.590 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.275 6.136 -6.801 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.552 4.978 -7.242 1.00 0.00 H new ATOM 466 N ILE A 32 -1.904 0.844 -7.037 1.00 0.00 N ATOM 467 CA ILE A 32 -0.776 -0.050 -7.163 1.00 0.00 C ATOM 468 C ILE A 32 -1.224 -1.368 -7.772 1.00 0.00 C ATOM 469 O ILE A 32 -0.404 -2.176 -8.193 1.00 0.00 O ATOM 470 CB ILE A 32 -0.092 -0.315 -5.814 1.00 0.00 C ATOM 471 CG1 ILE A 32 -0.551 0.708 -4.768 1.00 0.00 C ATOM 472 CG2 ILE A 32 1.419 -0.270 -5.991 1.00 0.00 C ATOM 473 CD1 ILE A 32 0.165 0.597 -3.440 1.00 0.00 C ATOM 0 H ILE A 32 -2.278 0.930 -6.092 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.049 0.436 -7.814 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.375 -1.306 -5.458 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.401 1.711 -5.167 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.622 0.587 -4.603 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.903 -0.458 -5.033 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.724 -1.032 -6.708 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.713 0.713 -6.359 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.217 1.355 -2.756 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.005 -0.393 -3.016 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.234 0.749 -3.589 1.00 0.00 H new ATOM 485 N GLN A 33 -2.539 -1.577 -7.824 1.00 0.00 N ATOM 486 CA GLN A 33 -3.084 -2.773 -8.450 1.00 0.00 C ATOM 487 C GLN A 33 -2.697 -2.765 -9.916 1.00 0.00 C ATOM 488 O GLN A 33 -2.333 -3.792 -10.487 1.00 0.00 O ATOM 489 CB GLN A 33 -4.605 -2.830 -8.294 1.00 0.00 C ATOM 490 CG GLN A 33 -5.235 -4.070 -8.910 1.00 0.00 C ATOM 491 CD GLN A 33 -4.845 -5.343 -8.186 1.00 0.00 C ATOM 492 OE1 GLN A 33 -5.321 -5.616 -7.085 1.00 0.00 O ATOM 493 NE2 GLN A 33 -3.975 -6.133 -8.806 1.00 0.00 N ATOM 0 H GLN A 33 -3.238 -0.939 -7.443 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.675 -3.658 -7.962 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.855 -2.795 -7.234 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -5.042 -1.944 -8.754 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -6.320 -3.967 -8.896 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.935 -4.144 -9.955 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.605 -5.867 -9.719 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.677 -7.005 -8.369 1.00 0.00 H new ATOM 502 N ALA A 34 -2.709 -1.572 -10.497 1.00 0.00 N ATOM 503 CA ALA A 34 -2.253 -1.390 -11.867 1.00 0.00 C ATOM 504 C ALA A 34 -0.742 -1.591 -11.922 1.00 0.00 C ATOM 505 O ALA A 34 -0.201 -2.110 -12.898 1.00 0.00 O ATOM 506 CB ALA A 34 -2.635 -0.012 -12.383 1.00 0.00 C ATOM 0 H ALA A 34 -3.029 -0.718 -10.041 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.736 -2.127 -12.509 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -2.284 0.103 -13.409 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.719 0.099 -12.355 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.176 0.752 -11.755 1.00 0.00 H new ATOM 512 N MET A 35 -0.078 -1.215 -10.828 1.00 0.00 N ATOM 513 CA MET A 35 1.367 -1.381 -10.696 1.00 0.00 C ATOM 514 C MET A 35 1.681 -2.617 -9.859 1.00 0.00 C ATOM 515 O MET A 35 2.705 -2.680 -9.177 1.00 0.00 O ATOM 516 CB MET A 35 1.979 -0.142 -10.038 1.00 0.00 C ATOM 517 CG MET A 35 1.372 1.159 -10.531 1.00 0.00 C ATOM 518 SD MET A 35 2.221 2.616 -9.901 1.00 0.00 S ATOM 519 CE MET A 35 0.829 3.710 -9.636 1.00 0.00 C ATOM 0 H MET A 35 -0.524 -0.790 -10.015 1.00 0.00 H new ATOM 0 HA MET A 35 1.796 -1.507 -11.690 1.00 0.00 H new ATOM 0 HB2 MET A 35 1.848 -0.210 -8.958 1.00 0.00 H new ATOM 0 HB3 MET A 35 3.052 -0.130 -10.229 1.00 0.00 H new ATOM 0 HG2 MET A 35 1.396 1.174 -11.621 1.00 0.00 H new ATOM 0 HG3 MET A 35 0.324 1.200 -10.234 1.00 0.00 H new ATOM 0 HE1 MET A 35 1.191 4.691 -9.329 1.00 0.00 H new ATOM 0 HE2 MET A 35 0.260 3.806 -10.561 1.00 0.00 H new ATOM 0 HE3 MET A 35 0.187 3.300 -8.856 1.00 0.00 H new ATOM 529 N HIS A 36 0.777 -3.593 -9.910 1.00 0.00 N ATOM 530 CA HIS A 36 0.909 -4.814 -9.122 1.00 0.00 C ATOM 531 C HIS A 36 2.146 -5.645 -9.492 1.00 0.00 C ATOM 532 O HIS A 36 2.706 -6.306 -8.617 1.00 0.00 O ATOM 533 CB HIS A 36 -0.367 -5.659 -9.228 1.00 0.00 C ATOM 534 CG HIS A 36 -0.308 -6.754 -10.250 1.00 0.00 C ATOM 535 ND1 HIS A 36 0.353 -7.934 -9.999 1.00 0.00 N ATOM 536 CD2 HIS A 36 -0.851 -6.806 -11.491 1.00 0.00 C ATOM 537 CE1 HIS A 36 0.207 -8.669 -11.088 1.00 0.00 C ATOM 538 NE2 HIS A 36 -0.514 -8.025 -12.017 1.00 0.00 N ATOM 0 H HIS A 36 -0.059 -3.560 -10.493 1.00 0.00 H new ATOM 0 HA HIS A 36 1.051 -4.503 -8.087 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -0.577 -6.100 -8.254 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -1.203 -5.002 -9.467 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -1.436 -6.036 -11.972 1.00 0.00 H new ATOM 0 HE1 HIS A 36 0.616 -9.661 -11.213 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -0.764 -8.377 -12.941 1.00 0.00 H new ATOM 546 N PRO A 37 2.601 -5.645 -10.776 1.00 0.00 N ATOM 547 CA PRO A 37 3.786 -6.406 -11.182 1.00 0.00 C ATOM 548 C PRO A 37 4.868 -6.409 -10.106 1.00 0.00 C ATOM 549 O PRO A 37 5.582 -7.396 -9.931 1.00 0.00 O ATOM 550 CB PRO A 37 4.256 -5.657 -12.422 1.00 0.00 C ATOM 551 CG PRO A 37 3.001 -5.154 -13.049 1.00 0.00 C ATOM 552 CD PRO A 37 2.022 -4.912 -11.922 1.00 0.00 C ATOM 0 HA PRO A 37 3.568 -7.459 -11.357 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.926 -4.838 -12.161 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.803 -6.313 -13.099 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.187 -4.235 -13.605 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.604 -5.880 -13.758 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.920 -3.849 -11.704 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.028 -5.283 -12.171 1.00 0.00 H new ATOM 560 N THR A 38 4.953 -5.309 -9.360 1.00 0.00 N ATOM 561 CA THR A 38 5.895 -5.208 -8.256 1.00 0.00 C ATOM 562 C THR A 38 5.353 -5.963 -7.042 1.00 0.00 C ATOM 563 O THR A 38 5.626 -7.150 -6.873 1.00 0.00 O ATOM 564 CB THR A 38 6.152 -3.740 -7.902 1.00 0.00 C ATOM 565 OG1 THR A 38 6.633 -3.031 -9.030 1.00 0.00 O ATOM 566 CG2 THR A 38 7.155 -3.558 -6.783 1.00 0.00 C ATOM 0 H THR A 38 4.380 -4.478 -9.503 1.00 0.00 H new ATOM 0 HA THR A 38 6.842 -5.656 -8.558 1.00 0.00 H new ATOM 0 HB THR A 38 5.190 -3.351 -7.570 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.218 -2.302 -8.734 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.289 -2.495 -6.584 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.790 -4.052 -5.883 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.110 -3.996 -7.075 1.00 0.00 H new ATOM 574 N LEU A 39 4.564 -5.275 -6.215 1.00 0.00 N ATOM 575 CA LEU A 39 3.956 -5.901 -5.043 1.00 0.00 C ATOM 576 C LEU A 39 2.935 -4.974 -4.380 1.00 0.00 C ATOM 577 O LEU A 39 3.083 -4.614 -3.213 1.00 0.00 O ATOM 578 CB LEU A 39 5.034 -6.299 -4.030 1.00 0.00 C ATOM 579 CG LEU A 39 4.846 -7.674 -3.376 1.00 0.00 C ATOM 580 CD1 LEU A 39 3.496 -7.759 -2.679 1.00 0.00 C ATOM 581 CD2 LEU A 39 4.987 -8.782 -4.411 1.00 0.00 C ATOM 0 H LEU A 39 4.333 -4.289 -6.335 1.00 0.00 H new ATOM 0 HA LEU A 39 3.433 -6.796 -5.381 1.00 0.00 H new ATOM 0 HB2 LEU A 39 6.002 -6.283 -4.530 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.068 -5.544 -3.245 1.00 0.00 H new ATOM 0 HG LEU A 39 5.625 -7.805 -2.625 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.384 -8.742 -2.222 1.00 0.00 H new ATOM 0 HD12 LEU A 39 3.436 -6.991 -1.907 1.00 0.00 H new ATOM 0 HD13 LEU A 39 2.700 -7.604 -3.407 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.851 -9.750 -3.929 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.232 -8.653 -5.187 1.00 0.00 H new ATOM 0 HD23 LEU A 39 5.979 -8.737 -4.859 1.00 0.00 H new ATOM 593 N ALA A 40 1.890 -4.611 -5.126 1.00 0.00 N ATOM 594 CA ALA A 40 0.837 -3.734 -4.612 1.00 0.00 C ATOM 595 C ALA A 40 0.398 -4.145 -3.207 1.00 0.00 C ATOM 596 O ALA A 40 0.061 -3.300 -2.379 1.00 0.00 O ATOM 597 CB ALA A 40 -0.357 -3.742 -5.558 1.00 0.00 C ATOM 0 H ALA A 40 1.750 -4.912 -6.091 1.00 0.00 H new ATOM 0 HA ALA A 40 1.243 -2.724 -4.551 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.135 -3.087 -5.167 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -0.045 -3.389 -6.541 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.746 -4.756 -5.644 1.00 0.00 H new ATOM 603 N GLY A 41 0.416 -5.450 -2.949 1.00 0.00 N ATOM 604 CA GLY A 41 0.001 -5.974 -1.657 1.00 0.00 C ATOM 605 C GLY A 41 0.671 -5.298 -0.477 1.00 0.00 C ATOM 606 O GLY A 41 -0.006 -4.798 0.421 1.00 0.00 O ATOM 0 H GLY A 41 0.713 -6.160 -3.618 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -1.079 -5.864 -1.561 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.217 -7.042 -1.622 1.00 0.00 H new ATOM 610 N LYS A 42 1.996 -5.338 -0.438 1.00 0.00 N ATOM 611 CA LYS A 42 2.736 -4.758 0.678 1.00 0.00 C ATOM 612 C LYS A 42 2.826 -3.238 0.576 1.00 0.00 C ATOM 613 O LYS A 42 2.822 -2.541 1.593 1.00 0.00 O ATOM 614 CB LYS A 42 4.143 -5.364 0.769 1.00 0.00 C ATOM 615 CG LYS A 42 4.833 -5.165 2.120 1.00 0.00 C ATOM 616 CD LYS A 42 3.846 -4.894 3.252 1.00 0.00 C ATOM 617 CE LYS A 42 3.227 -6.177 3.782 1.00 0.00 C ATOM 618 NZ LYS A 42 3.940 -6.681 4.988 1.00 0.00 N ATOM 0 H LYS A 42 2.578 -5.762 -1.160 1.00 0.00 H new ATOM 0 HA LYS A 42 2.184 -4.998 1.587 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.079 -6.432 0.562 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.765 -4.925 -0.011 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.418 -6.053 2.359 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.533 -4.332 2.047 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.357 -4.375 4.063 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.058 -4.231 2.896 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.180 -6.000 4.027 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.248 -6.939 3.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.986 -7.719 4.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.904 -6.292 5.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.428 -6.384 5.843 1.00 0.00 H new ATOM 632 N ILE A 43 2.918 -2.726 -0.646 1.00 0.00 N ATOM 633 CA ILE A 43 3.031 -1.286 -0.860 1.00 0.00 C ATOM 634 C ILE A 43 1.873 -0.531 -0.209 1.00 0.00 C ATOM 635 O ILE A 43 2.095 0.367 0.604 1.00 0.00 O ATOM 636 CB ILE A 43 3.094 -0.939 -2.355 1.00 0.00 C ATOM 637 CG1 ILE A 43 4.147 -1.801 -3.052 1.00 0.00 C ATOM 638 CG2 ILE A 43 3.407 0.538 -2.538 1.00 0.00 C ATOM 639 CD1 ILE A 43 4.081 -1.732 -4.561 1.00 0.00 C ATOM 0 H ILE A 43 2.917 -3.283 -1.501 1.00 0.00 H new ATOM 0 HA ILE A 43 3.963 -0.974 -0.390 1.00 0.00 H new ATOM 0 HB ILE A 43 2.124 -1.145 -2.806 1.00 0.00 H new ATOM 0 HG12 ILE A 43 5.138 -1.486 -2.725 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.023 -2.837 -2.738 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.449 0.772 -3.602 1.00 0.00 H new ATOM 0 HG22 ILE A 43 2.628 1.136 -2.065 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.369 0.766 -2.078 1.00 0.00 H new ATOM 0 HD11 ILE A 43 4.856 -2.368 -4.989 1.00 0.00 H new ATOM 0 HD12 ILE A 43 3.103 -2.076 -4.899 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.236 -0.703 -4.885 1.00 0.00 H new ATOM 651 N THR A 44 0.641 -0.902 -0.562 1.00 0.00 N ATOM 652 CA THR A 44 -0.542 -0.274 0.015 1.00 0.00 C ATOM 653 C THR A 44 -0.408 -0.196 1.529 1.00 0.00 C ATOM 654 O THR A 44 -0.672 0.841 2.136 1.00 0.00 O ATOM 655 CB THR A 44 -1.796 -1.073 -0.350 1.00 0.00 C ATOM 656 OG1 THR A 44 -2.948 -0.510 0.250 1.00 0.00 O ATOM 657 CG2 THR A 44 -1.731 -2.518 0.083 1.00 0.00 C ATOM 0 H THR A 44 0.440 -1.633 -1.244 1.00 0.00 H new ATOM 0 HA THR A 44 -0.632 0.735 -0.389 1.00 0.00 H new ATOM 0 HB THR A 44 -1.851 -1.030 -1.438 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.737 -1.036 0.001 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.651 -3.026 -0.206 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.882 -3.004 -0.397 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.614 -2.569 1.165 1.00 0.00 H new ATOM 665 N GLY A 45 0.050 -1.296 2.116 1.00 0.00 N ATOM 666 CA GLY A 45 0.226 -1.367 3.552 1.00 0.00 C ATOM 667 C GLY A 45 0.995 -0.192 4.125 1.00 0.00 C ATOM 668 O GLY A 45 0.448 0.594 4.892 1.00 0.00 O ATOM 0 H GLY A 45 0.305 -2.147 1.615 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.753 -1.417 4.028 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.749 -2.290 3.801 1.00 0.00 H new ATOM 672 N MET A 46 2.266 -0.079 3.754 1.00 0.00 N ATOM 673 CA MET A 46 3.131 0.977 4.283 1.00 0.00 C ATOM 674 C MET A 46 2.541 2.367 4.059 1.00 0.00 C ATOM 675 O MET A 46 2.470 3.174 4.986 1.00 0.00 O ATOM 676 CB MET A 46 4.531 0.912 3.656 1.00 0.00 C ATOM 677 CG MET A 46 4.835 -0.393 2.934 1.00 0.00 C ATOM 678 SD MET A 46 6.157 -1.329 3.723 1.00 0.00 S ATOM 679 CE MET A 46 7.557 -0.862 2.709 1.00 0.00 C ATOM 0 H MET A 46 2.723 -0.704 3.090 1.00 0.00 H new ATOM 0 HA MET A 46 3.208 0.805 5.357 1.00 0.00 H new ATOM 0 HB2 MET A 46 4.639 1.737 2.952 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.274 1.062 4.439 1.00 0.00 H new ATOM 0 HG2 MET A 46 3.933 -1.004 2.900 1.00 0.00 H new ATOM 0 HG3 MET A 46 5.113 -0.177 1.902 1.00 0.00 H new ATOM 0 HE1 MET A 46 8.481 -1.056 3.253 1.00 0.00 H new ATOM 0 HE2 MET A 46 7.550 -1.445 1.788 1.00 0.00 H new ATOM 0 HE3 MET A 46 7.494 0.199 2.468 1.00 0.00 H new ATOM 689 N LEU A 47 2.145 2.654 2.823 1.00 0.00 N ATOM 690 CA LEU A 47 1.608 3.969 2.487 1.00 0.00 C ATOM 691 C LEU A 47 0.151 4.113 2.919 1.00 0.00 C ATOM 692 O LEU A 47 -0.493 5.119 2.621 1.00 0.00 O ATOM 693 CB LEU A 47 1.734 4.236 0.982 1.00 0.00 C ATOM 694 CG LEU A 47 3.168 4.340 0.441 1.00 0.00 C ATOM 695 CD1 LEU A 47 3.981 5.340 1.251 1.00 0.00 C ATOM 696 CD2 LEU A 47 3.846 2.978 0.436 1.00 0.00 C ATOM 0 H LEU A 47 2.185 1.999 2.042 1.00 0.00 H new ATOM 0 HA LEU A 47 2.196 4.707 3.033 1.00 0.00 H new ATOM 0 HB2 LEU A 47 1.220 3.438 0.446 1.00 0.00 H new ATOM 0 HB3 LEU A 47 1.210 5.164 0.751 1.00 0.00 H new ATOM 0 HG LEU A 47 3.114 4.697 -0.587 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.993 5.397 0.849 1.00 0.00 H new ATOM 0 HD12 LEU A 47 3.512 6.322 1.193 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.021 5.018 2.292 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.860 3.078 0.049 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.883 2.586 1.452 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.282 2.293 -0.197 1.00 0.00 H new ATOM 708 N LEU A 48 -0.367 3.112 3.630 1.00 0.00 N ATOM 709 CA LEU A 48 -1.746 3.157 4.108 1.00 0.00 C ATOM 710 C LEU A 48 -1.921 4.268 5.143 1.00 0.00 C ATOM 711 O LEU A 48 -3.039 4.589 5.545 1.00 0.00 O ATOM 712 CB LEU A 48 -2.167 1.801 4.695 1.00 0.00 C ATOM 713 CG LEU A 48 -3.568 1.314 4.302 1.00 0.00 C ATOM 714 CD1 LEU A 48 -4.537 2.475 4.139 1.00 0.00 C ATOM 715 CD2 LEU A 48 -3.499 0.499 3.023 1.00 0.00 C ATOM 0 H LEU A 48 0.144 2.267 3.886 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.392 3.374 3.257 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.441 1.050 4.385 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.116 1.864 5.782 1.00 0.00 H new ATOM 0 HG LEU A 48 -3.941 0.682 5.108 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.519 2.093 3.861 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -4.613 3.020 5.080 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -4.174 3.145 3.360 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.499 0.159 2.754 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -3.097 1.116 2.219 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.851 -0.364 3.176 1.00 0.00 H new ATOM 727 N GLU A 49 -0.807 4.876 5.543 1.00 0.00 N ATOM 728 CA GLU A 49 -0.836 5.975 6.501 1.00 0.00 C ATOM 729 C GLU A 49 -1.168 7.290 5.802 1.00 0.00 C ATOM 730 O GLU A 49 -0.944 8.370 6.351 1.00 0.00 O ATOM 731 CB GLU A 49 0.510 6.093 7.217 1.00 0.00 C ATOM 732 CG GLU A 49 0.886 4.854 8.013 1.00 0.00 C ATOM 733 CD GLU A 49 1.153 5.156 9.475 1.00 0.00 C ATOM 734 OE1 GLU A 49 0.839 6.281 9.919 1.00 0.00 O ATOM 735 OE2 GLU A 49 1.675 4.265 10.179 1.00 0.00 O ATOM 0 H GLU A 49 0.127 4.625 5.218 1.00 0.00 H new ATOM 0 HA GLU A 49 -1.612 5.764 7.237 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.288 6.291 6.480 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.481 6.951 7.888 1.00 0.00 H new ATOM 0 HG2 GLU A 49 0.082 4.122 7.939 1.00 0.00 H new ATOM 0 HG3 GLU A 49 1.773 4.399 7.572 1.00 0.00 H new ATOM 742 N ILE A 50 -1.701 7.190 4.588 1.00 0.00 N ATOM 743 CA ILE A 50 -2.056 8.367 3.805 1.00 0.00 C ATOM 744 C ILE A 50 -3.434 8.895 4.211 1.00 0.00 C ATOM 745 O ILE A 50 -4.234 8.172 4.805 1.00 0.00 O ATOM 746 CB ILE A 50 -2.015 8.056 2.289 1.00 0.00 C ATOM 747 CG1 ILE A 50 -1.260 9.156 1.540 1.00 0.00 C ATOM 748 CG2 ILE A 50 -3.413 7.882 1.715 1.00 0.00 C ATOM 749 CD1 ILE A 50 -0.734 8.716 0.189 1.00 0.00 C ATOM 0 H ILE A 50 -1.897 6.303 4.125 1.00 0.00 H new ATOM 0 HA ILE A 50 -1.319 9.143 4.012 1.00 0.00 H new ATOM 0 HB ILE A 50 -1.485 7.112 2.157 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.922 10.011 1.402 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -0.425 9.495 2.153 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -3.344 7.665 0.649 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -3.914 7.057 2.222 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -3.984 8.799 1.862 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -0.210 9.546 -0.285 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -0.046 7.880 0.321 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.567 8.405 -0.442 1.00 0.00 H new ATOM 761 N ASP A 51 -3.693 10.166 3.914 1.00 0.00 N ATOM 762 CA ASP A 51 -4.955 10.802 4.284 1.00 0.00 C ATOM 763 C ASP A 51 -6.122 10.267 3.462 1.00 0.00 C ATOM 764 O ASP A 51 -5.934 9.715 2.378 1.00 0.00 O ATOM 765 CB ASP A 51 -4.853 12.315 4.098 1.00 0.00 C ATOM 766 CG ASP A 51 -4.192 13.000 5.277 1.00 0.00 C ATOM 767 OD1 ASP A 51 -4.908 13.340 6.243 1.00 0.00 O ATOM 768 OD2 ASP A 51 -2.960 13.195 5.237 1.00 0.00 O ATOM 0 H ASP A 51 -3.045 10.777 3.417 1.00 0.00 H new ATOM 0 HA ASP A 51 -5.144 10.568 5.332 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -4.286 12.529 3.192 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -5.851 12.729 3.954 1.00 0.00 H new ATOM 773 N ASN A 52 -7.333 10.460 3.981 1.00 0.00 N ATOM 774 CA ASN A 52 -8.543 10.026 3.293 1.00 0.00 C ATOM 775 C ASN A 52 -8.977 11.069 2.270 1.00 0.00 C ATOM 776 O ASN A 52 -9.551 10.739 1.233 1.00 0.00 O ATOM 777 CB ASN A 52 -9.669 9.775 4.298 1.00 0.00 C ATOM 778 CG ASN A 52 -9.678 8.351 4.817 1.00 0.00 C ATOM 779 OD1 ASN A 52 -9.138 8.065 5.887 1.00 0.00 O ATOM 780 ND2 ASN A 52 -10.296 7.449 4.064 1.00 0.00 N ATOM 0 H ASN A 52 -7.500 10.915 4.878 1.00 0.00 H new ATOM 0 HA ASN A 52 -8.326 9.094 2.772 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -9.563 10.463 5.137 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -10.627 9.992 3.827 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -10.337 6.475 4.365 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -10.730 7.730 3.185 1.00 0.00 H new ATOM 787 N SER A 53 -8.698 12.333 2.565 1.00 0.00 N ATOM 788 CA SER A 53 -9.016 13.411 1.640 1.00 0.00 C ATOM 789 C SER A 53 -8.036 13.388 0.476 1.00 0.00 C ATOM 790 O SER A 53 -8.395 13.664 -0.672 1.00 0.00 O ATOM 791 CB SER A 53 -8.957 14.765 2.352 1.00 0.00 C ATOM 792 OG SER A 53 -8.963 15.834 1.421 1.00 0.00 O ATOM 0 H SER A 53 -8.255 12.634 3.433 1.00 0.00 H new ATOM 0 HA SER A 53 -10.028 13.266 1.263 1.00 0.00 H new ATOM 0 HB2 SER A 53 -9.808 14.862 3.026 1.00 0.00 H new ATOM 0 HB3 SER A 53 -8.057 14.818 2.965 1.00 0.00 H new ATOM 0 HG SER A 53 -8.926 16.687 1.902 1.00 0.00 H new ATOM 798 N GLU A 54 -6.802 13.008 0.783 1.00 0.00 N ATOM 799 CA GLU A 54 -5.754 12.921 -0.219 1.00 0.00 C ATOM 800 C GLU A 54 -5.940 11.678 -1.086 1.00 0.00 C ATOM 801 O GLU A 54 -5.563 11.670 -2.257 1.00 0.00 O ATOM 802 CB GLU A 54 -4.377 12.912 0.459 1.00 0.00 C ATOM 803 CG GLU A 54 -3.750 11.534 0.583 1.00 0.00 C ATOM 804 CD GLU A 54 -2.695 11.283 -0.473 1.00 0.00 C ATOM 805 OE1 GLU A 54 -1.662 11.984 -0.457 1.00 0.00 O ATOM 806 OE2 GLU A 54 -2.900 10.384 -1.314 1.00 0.00 O ATOM 0 H GLU A 54 -6.504 12.754 1.725 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.816 13.795 -0.867 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.703 13.556 -0.106 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -4.472 13.346 1.454 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -3.303 11.429 1.572 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -4.528 10.775 0.503 1.00 0.00 H new ATOM 813 N LEU A 55 -6.545 10.637 -0.514 1.00 0.00 N ATOM 814 CA LEU A 55 -6.792 9.407 -1.252 1.00 0.00 C ATOM 815 C LEU A 55 -7.660 9.695 -2.468 1.00 0.00 C ATOM 816 O LEU A 55 -7.349 9.273 -3.581 1.00 0.00 O ATOM 817 CB LEU A 55 -7.446 8.349 -0.342 1.00 0.00 C ATOM 818 CG LEU A 55 -8.981 8.366 -0.253 1.00 0.00 C ATOM 819 CD1 LEU A 55 -9.615 7.654 -1.438 1.00 0.00 C ATOM 820 CD2 LEU A 55 -9.441 7.723 1.045 1.00 0.00 C ATOM 0 H LEU A 55 -6.870 10.624 0.453 1.00 0.00 H new ATOM 0 HA LEU A 55 -5.839 9.005 -1.596 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -7.137 7.363 -0.690 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -7.046 8.472 0.664 1.00 0.00 H new ATOM 0 HG LEU A 55 -9.303 9.407 -0.273 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -10.700 7.685 -1.343 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -9.317 8.150 -2.362 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -9.282 6.616 -1.460 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -10.530 7.742 1.095 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -9.094 6.690 1.082 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -9.030 8.275 1.890 1.00 0.00 H new ATOM 832 N LEU A 56 -8.730 10.450 -2.246 1.00 0.00 N ATOM 833 CA LEU A 56 -9.655 10.806 -3.313 1.00 0.00 C ATOM 834 C LEU A 56 -8.925 11.503 -4.457 1.00 0.00 C ATOM 835 O LEU A 56 -9.086 11.140 -5.623 1.00 0.00 O ATOM 836 CB LEU A 56 -10.770 11.704 -2.764 1.00 0.00 C ATOM 837 CG LEU A 56 -12.029 11.813 -3.635 1.00 0.00 C ATOM 838 CD1 LEU A 56 -11.828 12.836 -4.744 1.00 0.00 C ATOM 839 CD2 LEU A 56 -12.412 10.458 -4.217 1.00 0.00 C ATOM 0 H LEU A 56 -8.978 10.828 -1.332 1.00 0.00 H new ATOM 0 HA LEU A 56 -10.098 9.890 -3.704 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -11.061 11.330 -1.782 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -10.365 12.705 -2.617 1.00 0.00 H new ATOM 0 HG LEU A 56 -12.848 12.150 -3.000 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -12.732 12.898 -5.350 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -11.617 13.811 -4.305 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -10.990 12.532 -5.372 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -13.307 10.565 -4.830 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -11.594 10.082 -4.832 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -12.609 9.756 -3.406 1.00 0.00 H new ATOM 851 N HIS A 57 -8.101 12.485 -4.118 1.00 0.00 N ATOM 852 CA HIS A 57 -7.361 13.239 -5.125 1.00 0.00 C ATOM 853 C HIS A 57 -6.479 12.332 -5.983 1.00 0.00 C ATOM 854 O HIS A 57 -6.153 12.674 -7.118 1.00 0.00 O ATOM 855 CB HIS A 57 -6.498 14.308 -4.452 1.00 0.00 C ATOM 856 CG HIS A 57 -6.239 15.500 -5.319 1.00 0.00 C ATOM 857 ND1 HIS A 57 -7.268 16.267 -5.811 1.00 0.00 N ATOM 858 CD2 HIS A 57 -5.060 16.014 -5.748 1.00 0.00 C ATOM 859 CE1 HIS A 57 -6.700 17.222 -6.524 1.00 0.00 C ATOM 860 NE2 HIS A 57 -5.364 17.108 -6.514 1.00 0.00 N ATOM 0 H HIS A 57 -7.927 12.779 -3.157 1.00 0.00 H new ATOM 0 HA HIS A 57 -8.092 13.713 -5.780 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -6.989 14.635 -3.535 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -5.545 13.865 -4.163 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -4.073 15.635 -5.528 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -7.242 17.996 -7.048 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -4.700 17.720 -6.987 1.00 0.00 H new ATOM 868 N MET A 58 -6.098 11.178 -5.442 1.00 0.00 N ATOM 869 CA MET A 58 -5.211 10.256 -6.149 1.00 0.00 C ATOM 870 C MET A 58 -5.920 9.523 -7.285 1.00 0.00 C ATOM 871 O MET A 58 -5.494 9.603 -8.436 1.00 0.00 O ATOM 872 CB MET A 58 -4.606 9.260 -5.164 1.00 0.00 C ATOM 873 CG MET A 58 -3.587 9.879 -4.212 1.00 0.00 C ATOM 874 SD MET A 58 -3.514 11.687 -4.300 1.00 0.00 S ATOM 875 CE MET A 58 -2.300 11.941 -5.593 1.00 0.00 C ATOM 0 H MET A 58 -6.388 10.859 -4.518 1.00 0.00 H new ATOM 0 HA MET A 58 -4.416 10.848 -6.603 1.00 0.00 H new ATOM 0 HB2 MET A 58 -5.408 8.808 -4.580 1.00 0.00 H new ATOM 0 HB3 MET A 58 -4.126 8.456 -5.723 1.00 0.00 H new ATOM 0 HG2 MET A 58 -3.830 9.583 -3.191 1.00 0.00 H new ATOM 0 HG3 MET A 58 -2.600 9.473 -4.436 1.00 0.00 H new ATOM 0 HE1 MET A 58 -1.629 12.751 -5.308 1.00 0.00 H new ATOM 0 HE2 MET A 58 -1.725 11.026 -5.737 1.00 0.00 H new ATOM 0 HE3 MET A 58 -2.807 12.200 -6.522 1.00 0.00 H new ATOM 885 N LEU A 59 -6.989 8.797 -6.974 1.00 0.00 N ATOM 886 CA LEU A 59 -7.704 8.052 -8.007 1.00 0.00 C ATOM 887 C LEU A 59 -8.352 8.998 -9.012 1.00 0.00 C ATOM 888 O LEU A 59 -8.867 8.565 -10.043 1.00 0.00 O ATOM 889 CB LEU A 59 -8.744 7.100 -7.403 1.00 0.00 C ATOM 890 CG LEU A 59 -9.926 7.755 -6.689 1.00 0.00 C ATOM 891 CD1 LEU A 59 -11.074 6.767 -6.560 1.00 0.00 C ATOM 892 CD2 LEU A 59 -9.511 8.254 -5.320 1.00 0.00 C ATOM 0 H LEU A 59 -7.375 8.708 -6.034 1.00 0.00 H new ATOM 0 HA LEU A 59 -6.971 7.443 -8.535 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -9.134 6.468 -8.201 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -8.237 6.444 -6.695 1.00 0.00 H new ATOM 0 HG LEU A 59 -10.258 8.607 -7.282 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -11.910 7.245 -6.050 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -11.390 6.445 -7.552 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -10.746 5.901 -5.985 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -10.366 8.717 -4.827 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.156 7.416 -4.720 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -8.712 8.988 -5.427 1.00 0.00 H new ATOM 904 N GLU A 60 -8.278 10.297 -8.732 1.00 0.00 N ATOM 905 CA GLU A 60 -8.811 11.303 -9.642 1.00 0.00 C ATOM 906 C GLU A 60 -7.679 12.039 -10.355 1.00 0.00 C ATOM 907 O GLU A 60 -7.912 12.774 -11.315 1.00 0.00 O ATOM 908 CB GLU A 60 -9.688 12.300 -8.885 1.00 0.00 C ATOM 909 CG GLU A 60 -10.712 11.638 -7.983 1.00 0.00 C ATOM 910 CD GLU A 60 -12.002 11.306 -8.705 1.00 0.00 C ATOM 911 OE1 GLU A 60 -12.439 12.120 -9.546 1.00 0.00 O ATOM 912 OE2 GLU A 60 -12.577 10.231 -8.430 1.00 0.00 O ATOM 0 H GLU A 60 -7.855 10.675 -7.884 1.00 0.00 H new ATOM 0 HA GLU A 60 -9.421 10.795 -10.389 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -9.051 12.949 -8.284 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -10.205 12.936 -9.603 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -10.287 10.724 -7.568 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -10.930 12.298 -7.143 1.00 0.00 H new ATOM 919 N SER A 61 -6.453 11.821 -9.886 1.00 0.00 N ATOM 920 CA SER A 61 -5.278 12.456 -10.477 1.00 0.00 C ATOM 921 C SER A 61 -4.266 11.415 -10.942 1.00 0.00 C ATOM 922 O SER A 61 -3.466 10.926 -10.150 1.00 0.00 O ATOM 923 CB SER A 61 -4.608 13.396 -9.471 1.00 0.00 C ATOM 924 OG SER A 61 -4.023 14.510 -10.124 1.00 0.00 O ATOM 0 H SER A 61 -6.247 11.208 -9.097 1.00 0.00 H new ATOM 0 HA SER A 61 -5.616 13.030 -11.339 1.00 0.00 H new ATOM 0 HB2 SER A 61 -5.344 13.741 -8.745 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.843 12.853 -8.915 1.00 0.00 H new ATOM 0 HG SER A 61 -3.603 15.095 -9.459 1.00 0.00 H new ATOM 930 N PRO A 62 -4.268 11.076 -12.242 1.00 0.00 N ATOM 931 CA PRO A 62 -3.325 10.102 -12.796 1.00 0.00 C ATOM 932 C PRO A 62 -1.881 10.584 -12.698 1.00 0.00 C ATOM 933 O PRO A 62 -0.955 9.783 -12.581 1.00 0.00 O ATOM 934 CB PRO A 62 -3.751 9.975 -14.262 1.00 0.00 C ATOM 935 CG PRO A 62 -4.495 11.233 -14.555 1.00 0.00 C ATOM 936 CD PRO A 62 -5.174 11.616 -13.271 1.00 0.00 C ATOM 0 HA PRO A 62 -3.351 9.156 -12.254 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -2.886 9.866 -14.917 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -4.380 9.099 -14.416 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -3.818 12.019 -14.889 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -5.223 11.080 -15.352 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -5.288 12.696 -13.182 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -6.172 11.183 -13.197 1.00 0.00 H new ATOM 944 N GLU A 63 -1.698 11.900 -12.759 1.00 0.00 N ATOM 945 CA GLU A 63 -0.366 12.496 -12.684 1.00 0.00 C ATOM 946 C GLU A 63 0.149 12.541 -11.249 1.00 0.00 C ATOM 947 O GLU A 63 1.267 12.108 -10.967 1.00 0.00 O ATOM 948 CB GLU A 63 -0.388 13.910 -13.268 1.00 0.00 C ATOM 949 CG GLU A 63 -0.739 13.954 -14.746 1.00 0.00 C ATOM 950 CD GLU A 63 0.484 13.862 -15.638 1.00 0.00 C ATOM 951 OE1 GLU A 63 1.512 14.489 -15.306 1.00 0.00 O ATOM 952 OE2 GLU A 63 0.413 13.164 -16.672 1.00 0.00 O ATOM 0 H GLU A 63 -2.456 12.575 -12.860 1.00 0.00 H new ATOM 0 HA GLU A 63 0.309 11.870 -13.267 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -1.109 14.511 -12.714 1.00 0.00 H new ATOM 0 HB3 GLU A 63 0.590 14.369 -13.122 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -1.417 13.133 -14.979 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -1.273 14.880 -14.962 1.00 0.00 H new ATOM 959 N SER A 64 -0.666 13.080 -10.348 1.00 0.00 N ATOM 960 CA SER A 64 -0.277 13.222 -8.949 1.00 0.00 C ATOM 961 C SER A 64 -0.181 11.872 -8.252 1.00 0.00 C ATOM 962 O SER A 64 0.755 11.616 -7.495 1.00 0.00 O ATOM 963 CB SER A 64 -1.291 14.100 -8.208 1.00 0.00 C ATOM 964 OG SER A 64 -0.890 14.322 -6.867 1.00 0.00 O ATOM 0 H SER A 64 -1.601 13.426 -10.562 1.00 0.00 H new ATOM 0 HA SER A 64 0.707 13.690 -8.929 1.00 0.00 H new ATOM 0 HB2 SER A 64 -1.394 15.055 -8.723 1.00 0.00 H new ATOM 0 HB3 SER A 64 -2.270 13.622 -8.224 1.00 0.00 H new ATOM 0 HG SER A 64 -1.461 15.009 -6.464 1.00 0.00 H new ATOM 970 N LEU A 65 -1.172 11.028 -8.489 1.00 0.00 N ATOM 971 CA LEU A 65 -1.245 9.726 -7.844 1.00 0.00 C ATOM 972 C LEU A 65 -0.166 8.776 -8.352 1.00 0.00 C ATOM 973 O LEU A 65 0.660 8.306 -7.570 1.00 0.00 O ATOM 974 CB LEU A 65 -2.648 9.137 -8.048 1.00 0.00 C ATOM 975 CG LEU A 65 -2.837 7.633 -7.786 1.00 0.00 C ATOM 976 CD1 LEU A 65 -2.649 6.850 -9.071 1.00 0.00 C ATOM 977 CD2 LEU A 65 -1.918 7.114 -6.690 1.00 0.00 C ATOM 0 H LEU A 65 -1.943 11.223 -9.128 1.00 0.00 H new ATOM 0 HA LEU A 65 -1.062 9.857 -6.777 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -3.337 9.679 -7.400 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -2.950 9.339 -9.076 1.00 0.00 H new ATOM 0 HG LEU A 65 -3.857 7.489 -7.430 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -2.785 5.787 -8.873 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -3.382 7.178 -9.808 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -1.644 7.021 -9.458 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -2.091 6.048 -6.544 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -0.880 7.277 -6.979 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -2.124 7.645 -5.761 1.00 0.00 H new ATOM 989 N ARG A 66 -0.194 8.456 -9.640 1.00 0.00 N ATOM 990 CA ARG A 66 0.771 7.514 -10.194 1.00 0.00 C ATOM 991 C ARG A 66 2.196 7.908 -9.818 1.00 0.00 C ATOM 992 O ARG A 66 3.067 7.052 -9.678 1.00 0.00 O ATOM 993 CB ARG A 66 0.637 7.412 -11.711 1.00 0.00 C ATOM 994 CG ARG A 66 1.057 6.056 -12.255 1.00 0.00 C ATOM 995 CD ARG A 66 2.312 6.162 -13.106 1.00 0.00 C ATOM 996 NE ARG A 66 2.206 5.383 -14.336 1.00 0.00 N ATOM 997 CZ ARG A 66 1.595 5.818 -15.436 1.00 0.00 C ATOM 998 NH1 ARG A 66 1.039 7.022 -15.457 1.00 0.00 N ATOM 999 NH2 ARG A 66 1.541 5.048 -16.514 1.00 0.00 N ATOM 0 H ARG A 66 -0.864 8.829 -10.313 1.00 0.00 H new ATOM 0 HA ARG A 66 0.556 6.536 -9.765 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -0.398 7.605 -11.993 1.00 0.00 H new ATOM 0 HB3 ARG A 66 1.244 8.188 -12.177 1.00 0.00 H new ATOM 0 HG2 ARG A 66 1.234 5.370 -11.427 1.00 0.00 H new ATOM 0 HG3 ARG A 66 0.247 5.635 -12.850 1.00 0.00 H new ATOM 0 HD2 ARG A 66 2.495 7.208 -13.354 1.00 0.00 H new ATOM 0 HD3 ARG A 66 3.171 5.816 -12.531 1.00 0.00 H new ATOM 0 HE ARG A 66 2.624 4.453 -14.354 1.00 0.00 H new ATOM 0 HH11 ARG A 66 1.079 7.617 -14.629 1.00 0.00 H new ATOM 0 HH12 ARG A 66 0.571 7.353 -16.301 1.00 0.00 H new ATOM 0 HH21 ARG A 66 1.968 4.122 -16.501 1.00 0.00 H new ATOM 0 HH22 ARG A 66 1.073 5.382 -17.356 1.00 0.00 H new ATOM 1013 N SER A 67 2.419 9.207 -9.635 1.00 0.00 N ATOM 1014 CA SER A 67 3.729 9.707 -9.231 1.00 0.00 C ATOM 1015 C SER A 67 4.028 9.300 -7.793 1.00 0.00 C ATOM 1016 O SER A 67 5.149 8.910 -7.461 1.00 0.00 O ATOM 1017 CB SER A 67 3.779 11.228 -9.365 1.00 0.00 C ATOM 1018 OG SER A 67 4.481 11.616 -10.534 1.00 0.00 O ATOM 0 H SER A 67 1.711 9.930 -9.760 1.00 0.00 H new ATOM 0 HA SER A 67 4.484 9.271 -9.885 1.00 0.00 H new ATOM 0 HB2 SER A 67 2.765 11.627 -9.397 1.00 0.00 H new ATOM 0 HB3 SER A 67 4.263 11.657 -8.488 1.00 0.00 H new ATOM 0 HG SER A 67 4.497 12.594 -10.597 1.00 0.00 H new ATOM 1024 N LYS A 68 3.001 9.362 -6.951 1.00 0.00 N ATOM 1025 CA LYS A 68 3.133 8.980 -5.553 1.00 0.00 C ATOM 1026 C LYS A 68 3.429 7.495 -5.440 1.00 0.00 C ATOM 1027 O LYS A 68 4.474 7.094 -4.929 1.00 0.00 O ATOM 1028 CB LYS A 68 1.841 9.289 -4.793 1.00 0.00 C ATOM 1029 CG LYS A 68 1.874 10.601 -4.029 1.00 0.00 C ATOM 1030 CD LYS A 68 1.082 10.513 -2.744 1.00 0.00 C ATOM 1031 CE LYS A 68 -0.343 10.972 -2.947 1.00 0.00 C ATOM 1032 NZ LYS A 68 -0.445 12.455 -3.027 1.00 0.00 N ATOM 0 H LYS A 68 2.067 9.674 -7.215 1.00 0.00 H new ATOM 0 HA LYS A 68 3.955 9.550 -5.120 1.00 0.00 H new ATOM 0 HB2 LYS A 68 1.012 9.313 -5.500 1.00 0.00 H new ATOM 0 HB3 LYS A 68 1.640 8.478 -4.093 1.00 0.00 H new ATOM 0 HG2 LYS A 68 2.907 10.866 -3.804 1.00 0.00 H new ATOM 0 HG3 LYS A 68 1.469 11.397 -4.654 1.00 0.00 H new ATOM 0 HD2 LYS A 68 1.087 9.485 -2.380 1.00 0.00 H new ATOM 0 HD3 LYS A 68 1.558 11.125 -1.978 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -0.739 10.531 -3.862 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -0.961 10.610 -2.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -1.439 12.728 -3.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -0.091 12.875 -2.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 0.124 12.799 -3.827 1.00 0.00 H new ATOM 1046 N VAL A 69 2.501 6.686 -5.932 1.00 0.00 N ATOM 1047 CA VAL A 69 2.649 5.243 -5.879 1.00 0.00 C ATOM 1048 C VAL A 69 3.876 4.791 -6.667 1.00 0.00 C ATOM 1049 O VAL A 69 4.420 3.717 -6.420 1.00 0.00 O ATOM 1050 CB VAL A 69 1.387 4.527 -6.392 1.00 0.00 C ATOM 1051 CG1 VAL A 69 1.633 3.036 -6.552 1.00 0.00 C ATOM 1052 CG2 VAL A 69 0.231 4.774 -5.440 1.00 0.00 C ATOM 0 H VAL A 69 1.639 7.007 -6.372 1.00 0.00 H new ATOM 0 HA VAL A 69 2.789 4.968 -4.833 1.00 0.00 H new ATOM 0 HB VAL A 69 1.135 4.932 -7.372 1.00 0.00 H new ATOM 0 HG11 VAL A 69 0.725 2.554 -6.916 1.00 0.00 H new ATOM 0 HG12 VAL A 69 2.440 2.875 -7.266 1.00 0.00 H new ATOM 0 HG13 VAL A 69 1.910 2.608 -5.589 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -0.659 4.265 -5.809 1.00 0.00 H new ATOM 0 HG22 VAL A 69 0.485 4.391 -4.452 1.00 0.00 H new ATOM 0 HG23 VAL A 69 0.036 5.844 -5.375 1.00 0.00 H new ATOM 1062 N ASP A 70 4.335 5.634 -7.586 1.00 0.00 N ATOM 1063 CA ASP A 70 5.544 5.335 -8.340 1.00 0.00 C ATOM 1064 C ASP A 70 6.681 5.055 -7.368 1.00 0.00 C ATOM 1065 O ASP A 70 7.340 4.016 -7.436 1.00 0.00 O ATOM 1066 CB ASP A 70 5.913 6.504 -9.254 1.00 0.00 C ATOM 1067 CG ASP A 70 7.238 6.293 -9.960 1.00 0.00 C ATOM 1068 OD1 ASP A 70 7.437 5.202 -10.535 1.00 0.00 O ATOM 1069 OD2 ASP A 70 8.076 7.218 -9.938 1.00 0.00 O ATOM 0 H ASP A 70 3.892 6.521 -7.824 1.00 0.00 H new ATOM 0 HA ASP A 70 5.368 4.458 -8.963 1.00 0.00 H new ATOM 0 HB2 ASP A 70 5.127 6.642 -9.997 1.00 0.00 H new ATOM 0 HB3 ASP A 70 5.960 7.420 -8.666 1.00 0.00 H new ATOM 1074 N GLU A 71 6.875 5.977 -6.432 1.00 0.00 N ATOM 1075 CA GLU A 71 7.885 5.804 -5.401 1.00 0.00 C ATOM 1076 C GLU A 71 7.473 4.690 -4.450 1.00 0.00 C ATOM 1077 O GLU A 71 8.315 4.046 -3.827 1.00 0.00 O ATOM 1078 CB GLU A 71 8.095 7.100 -4.622 1.00 0.00 C ATOM 1079 CG GLU A 71 9.350 7.089 -3.767 1.00 0.00 C ATOM 1080 CD GLU A 71 10.360 8.136 -4.195 1.00 0.00 C ATOM 1081 OE1 GLU A 71 10.716 8.162 -5.392 1.00 0.00 O ATOM 1082 OE2 GLU A 71 10.796 8.928 -3.333 1.00 0.00 O ATOM 0 H GLU A 71 6.347 6.848 -6.368 1.00 0.00 H new ATOM 0 HA GLU A 71 8.825 5.536 -5.884 1.00 0.00 H new ATOM 0 HB2 GLU A 71 8.148 7.933 -5.323 1.00 0.00 H new ATOM 0 HB3 GLU A 71 7.230 7.276 -3.983 1.00 0.00 H new ATOM 0 HG2 GLU A 71 9.076 7.259 -2.726 1.00 0.00 H new ATOM 0 HG3 GLU A 71 9.811 6.103 -3.819 1.00 0.00 H new ATOM 1089 N ALA A 72 6.165 4.471 -4.350 1.00 0.00 N ATOM 1090 CA ALA A 72 5.623 3.437 -3.480 1.00 0.00 C ATOM 1091 C ALA A 72 6.121 2.057 -3.894 1.00 0.00 C ATOM 1092 O ALA A 72 6.583 1.284 -3.058 1.00 0.00 O ATOM 1093 CB ALA A 72 4.107 3.487 -3.481 1.00 0.00 C ATOM 0 H ALA A 72 5.460 4.999 -4.864 1.00 0.00 H new ATOM 0 HA ALA A 72 5.974 3.626 -2.465 1.00 0.00 H new ATOM 0 HB1 ALA A 72 3.717 2.708 -2.826 1.00 0.00 H new ATOM 0 HB2 ALA A 72 3.775 4.462 -3.123 1.00 0.00 H new ATOM 0 HB3 ALA A 72 3.738 3.327 -4.494 1.00 0.00 H new ATOM 1099 N VAL A 73 6.037 1.749 -5.187 1.00 0.00 N ATOM 1100 CA VAL A 73 6.538 0.473 -5.682 1.00 0.00 C ATOM 1101 C VAL A 73 8.019 0.352 -5.347 1.00 0.00 C ATOM 1102 O VAL A 73 8.524 -0.737 -5.072 1.00 0.00 O ATOM 1103 CB VAL A 73 6.332 0.304 -7.205 1.00 0.00 C ATOM 1104 CG1 VAL A 73 4.949 0.786 -7.627 1.00 0.00 C ATOM 1105 CG2 VAL A 73 7.421 1.023 -7.989 1.00 0.00 C ATOM 0 H VAL A 73 5.633 2.357 -5.900 1.00 0.00 H new ATOM 0 HA VAL A 73 5.968 -0.317 -5.193 1.00 0.00 H new ATOM 0 HB VAL A 73 6.402 -0.759 -7.434 1.00 0.00 H new ATOM 0 HG11 VAL A 73 4.831 0.656 -8.703 1.00 0.00 H new ATOM 0 HG12 VAL A 73 4.187 0.207 -7.105 1.00 0.00 H new ATOM 0 HG13 VAL A 73 4.839 1.841 -7.375 1.00 0.00 H new ATOM 0 HG21 VAL A 73 7.251 0.887 -9.057 1.00 0.00 H new ATOM 0 HG22 VAL A 73 7.399 2.086 -7.751 1.00 0.00 H new ATOM 0 HG23 VAL A 73 8.394 0.611 -7.722 1.00 0.00 H new ATOM 1115 N ALA A 74 8.694 1.498 -5.324 1.00 0.00 N ATOM 1116 CA ALA A 74 10.113 1.551 -4.998 1.00 0.00 C ATOM 1117 C ALA A 74 10.355 1.196 -3.534 1.00 0.00 C ATOM 1118 O ALA A 74 11.339 0.534 -3.206 1.00 0.00 O ATOM 1119 CB ALA A 74 10.675 2.930 -5.311 1.00 0.00 C ATOM 0 H ALA A 74 8.277 2.406 -5.529 1.00 0.00 H new ATOM 0 HA ALA A 74 10.630 0.813 -5.612 1.00 0.00 H new ATOM 0 HB1 ALA A 74 11.736 2.955 -5.063 1.00 0.00 H new ATOM 0 HB2 ALA A 74 10.545 3.143 -6.372 1.00 0.00 H new ATOM 0 HB3 ALA A 74 10.147 3.680 -4.723 1.00 0.00 H new ATOM 1125 N VAL A 75 9.458 1.641 -2.653 1.00 0.00 N ATOM 1126 CA VAL A 75 9.588 1.349 -1.225 1.00 0.00 C ATOM 1127 C VAL A 75 9.558 -0.158 -0.990 1.00 0.00 C ATOM 1128 O VAL A 75 10.187 -0.666 -0.062 1.00 0.00 O ATOM 1129 CB VAL A 75 8.484 2.032 -0.378 1.00 0.00 C ATOM 1130 CG1 VAL A 75 8.106 3.380 -0.970 1.00 0.00 C ATOM 1131 CG2 VAL A 75 7.254 1.142 -0.243 1.00 0.00 C ATOM 0 H VAL A 75 8.641 2.200 -2.900 1.00 0.00 H new ATOM 0 HA VAL A 75 10.547 1.755 -0.903 1.00 0.00 H new ATOM 0 HB VAL A 75 8.889 2.194 0.621 1.00 0.00 H new ATOM 0 HG11 VAL A 75 7.330 3.841 -0.359 1.00 0.00 H new ATOM 0 HG12 VAL A 75 8.983 4.027 -0.991 1.00 0.00 H new ATOM 0 HG13 VAL A 75 7.734 3.240 -1.985 1.00 0.00 H new ATOM 0 HG21 VAL A 75 6.500 1.652 0.357 1.00 0.00 H new ATOM 0 HG22 VAL A 75 6.848 0.930 -1.232 1.00 0.00 H new ATOM 0 HG23 VAL A 75 7.533 0.207 0.243 1.00 0.00 H new ATOM 1141 N LEU A 76 8.827 -0.864 -1.846 1.00 0.00 N ATOM 1142 CA LEU A 76 8.729 -2.312 -1.757 1.00 0.00 C ATOM 1143 C LEU A 76 10.043 -2.955 -2.178 1.00 0.00 C ATOM 1144 O LEU A 76 10.583 -3.811 -1.477 1.00 0.00 O ATOM 1145 CB LEU A 76 7.581 -2.819 -2.641 1.00 0.00 C ATOM 1146 CG LEU A 76 7.372 -4.340 -2.666 1.00 0.00 C ATOM 1147 CD1 LEU A 76 8.279 -4.987 -3.703 1.00 0.00 C ATOM 1148 CD2 LEU A 76 7.602 -4.951 -1.290 1.00 0.00 C ATOM 0 H LEU A 76 8.293 -0.453 -2.611 1.00 0.00 H new ATOM 0 HA LEU A 76 8.522 -2.587 -0.723 1.00 0.00 H new ATOM 0 HB2 LEU A 76 6.656 -2.351 -2.305 1.00 0.00 H new ATOM 0 HB3 LEU A 76 7.758 -2.480 -3.662 1.00 0.00 H new ATOM 0 HG LEU A 76 6.336 -4.533 -2.946 1.00 0.00 H new ATOM 0 HD11 LEU A 76 8.117 -6.065 -3.706 1.00 0.00 H new ATOM 0 HD12 LEU A 76 8.051 -4.583 -4.689 1.00 0.00 H new ATOM 0 HD13 LEU A 76 9.320 -4.777 -3.457 1.00 0.00 H new ATOM 0 HD21 LEU A 76 7.447 -6.029 -1.340 1.00 0.00 H new ATOM 0 HD22 LEU A 76 8.623 -4.746 -0.967 1.00 0.00 H new ATOM 0 HD23 LEU A 76 6.902 -4.516 -0.577 1.00 0.00 H new ATOM 1160 N GLN A 77 10.553 -2.529 -3.330 1.00 0.00 N ATOM 1161 CA GLN A 77 11.813 -3.045 -3.846 1.00 0.00 C ATOM 1162 C GLN A 77 12.935 -2.819 -2.837 1.00 0.00 C ATOM 1163 O GLN A 77 13.816 -3.663 -2.669 1.00 0.00 O ATOM 1164 CB GLN A 77 12.155 -2.365 -5.175 1.00 0.00 C ATOM 1165 CG GLN A 77 11.420 -2.954 -6.369 1.00 0.00 C ATOM 1166 CD GLN A 77 11.664 -4.442 -6.533 1.00 0.00 C ATOM 1167 OE1 GLN A 77 11.007 -5.264 -5.894 1.00 0.00 O ATOM 1168 NE2 GLN A 77 12.608 -4.795 -7.396 1.00 0.00 N ATOM 0 H GLN A 77 10.111 -1.827 -3.923 1.00 0.00 H new ATOM 0 HA GLN A 77 11.707 -4.117 -4.014 1.00 0.00 H new ATOM 0 HB2 GLN A 77 11.919 -1.303 -5.101 1.00 0.00 H new ATOM 0 HB3 GLN A 77 13.229 -2.441 -5.347 1.00 0.00 H new ATOM 0 HG2 GLN A 77 10.351 -2.776 -6.256 1.00 0.00 H new ATOM 0 HG3 GLN A 77 11.735 -2.437 -7.275 1.00 0.00 H new ATOM 0 HE21 GLN A 77 13.128 -4.079 -7.904 1.00 0.00 H new ATOM 0 HE22 GLN A 77 12.814 -5.782 -7.551 1.00 0.00 H new ATOM 1177 N ALA A 78 12.889 -1.673 -2.164 1.00 0.00 N ATOM 1178 CA ALA A 78 13.886 -1.330 -1.158 1.00 0.00 C ATOM 1179 C ALA A 78 13.573 -2.002 0.176 1.00 0.00 C ATOM 1180 O ALA A 78 14.454 -2.168 1.020 1.00 0.00 O ATOM 1181 CB ALA A 78 13.958 0.180 -0.985 1.00 0.00 C ATOM 0 H ALA A 78 12.168 -0.964 -2.299 1.00 0.00 H new ATOM 0 HA ALA A 78 14.855 -1.694 -1.500 1.00 0.00 H new ATOM 0 HB1 ALA A 78 14.706 0.425 -0.231 1.00 0.00 H new ATOM 0 HB2 ALA A 78 14.234 0.642 -1.933 1.00 0.00 H new ATOM 0 HB3 ALA A 78 12.986 0.557 -0.667 1.00 0.00 H new ATOM 1187 N HIS A 79 12.310 -2.377 0.362 1.00 0.00 N ATOM 1188 CA HIS A 79 11.874 -3.022 1.598 1.00 0.00 C ATOM 1189 C HIS A 79 12.634 -4.322 1.834 1.00 0.00 C ATOM 1190 O HIS A 79 13.217 -4.527 2.899 1.00 0.00 O ATOM 1191 CB HIS A 79 10.368 -3.295 1.550 1.00 0.00 C ATOM 1192 CG HIS A 79 9.804 -3.795 2.844 1.00 0.00 C ATOM 1193 ND1 HIS A 79 8.992 -4.903 2.891 1.00 0.00 N ATOM 1194 CD2 HIS A 79 9.958 -3.304 4.098 1.00 0.00 C ATOM 1195 CE1 HIS A 79 8.674 -5.065 4.163 1.00 0.00 C ATOM 1196 NE2 HIS A 79 9.236 -4.121 4.930 1.00 0.00 N ATOM 0 H HIS A 79 11.570 -2.245 -0.328 1.00 0.00 H new ATOM 0 HA HIS A 79 12.088 -2.346 2.426 1.00 0.00 H new ATOM 0 HB2 HIS A 79 9.850 -2.378 1.269 1.00 0.00 H new ATOM 0 HB3 HIS A 79 10.165 -4.028 0.769 1.00 0.00 H new ATOM 0 HD2 HIS A 79 10.536 -2.438 4.386 1.00 0.00 H new ATOM 0 HE1 HIS A 79 8.042 -5.857 4.537 1.00 0.00 H new ATOM 0 HE2 HIS A 79 9.144 -4.028 5.942 1.00 0.00 H new ATOM 1538 N ASN B 5 10.059 7.126 1.817 1.00 0.00 N ATOM 1539 CA ASN B 5 10.271 8.347 1.049 1.00 0.00 C ATOM 1540 C ASN B 5 8.966 9.120 0.918 1.00 0.00 C ATOM 1541 O ASN B 5 8.904 10.312 1.224 1.00 0.00 O ATOM 1542 CB ASN B 5 10.825 8.015 -0.339 1.00 0.00 C ATOM 1543 CG ASN B 5 12.001 7.061 -0.281 1.00 0.00 C ATOM 1544 OD1 ASN B 5 11.843 5.853 -0.456 1.00 0.00 O ATOM 1545 ND2 ASN B 5 13.189 7.602 -0.036 1.00 0.00 N ATOM 0 HA ASN B 5 10.997 8.966 1.577 1.00 0.00 H new ATOM 0 HB2 ASN B 5 10.034 7.575 -0.947 1.00 0.00 H new ATOM 0 HB3 ASN B 5 11.133 8.936 -0.834 1.00 0.00 H new ATOM 0 HD21 ASN B 5 14.018 7.010 0.014 1.00 0.00 H new ATOM 0 HD22 ASN B 5 13.272 8.609 0.103 1.00 0.00 H new ATOM 1552 N LEU B 6 7.918 8.426 0.487 1.00 0.00 N ATOM 1553 CA LEU B 6 6.603 9.033 0.354 1.00 0.00 C ATOM 1554 C LEU B 6 6.033 9.354 1.729 1.00 0.00 C ATOM 1555 O LEU B 6 6.075 10.499 2.179 1.00 0.00 O ATOM 1556 CB LEU B 6 5.665 8.091 -0.403 1.00 0.00 C ATOM 1557 CG LEU B 6 4.655 8.772 -1.329 1.00 0.00 C ATOM 1558 CD1 LEU B 6 5.354 9.735 -2.279 1.00 0.00 C ATOM 1559 CD2 LEU B 6 3.872 7.729 -2.109 1.00 0.00 C ATOM 0 H LEU B 6 7.956 7.441 0.224 1.00 0.00 H new ATOM 0 HA LEU B 6 6.697 9.961 -0.210 1.00 0.00 H new ATOM 0 HB2 LEU B 6 6.269 7.404 -0.995 1.00 0.00 H new ATOM 0 HB3 LEU B 6 5.118 7.490 0.323 1.00 0.00 H new ATOM 0 HG LEU B 6 3.960 9.346 -0.717 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.616 10.207 -2.927 1.00 0.00 H new ATOM 0 HD12 LEU B 6 5.874 10.501 -1.703 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.074 9.188 -2.887 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.157 8.226 -2.764 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.559 7.131 -2.708 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.338 7.080 -1.415 1.00 0.00 H new ATOM 1571 N ASN B 7 5.535 8.325 2.410 1.00 0.00 N ATOM 1572 CA ASN B 7 5.003 8.488 3.757 1.00 0.00 C ATOM 1573 C ASN B 7 6.092 8.230 4.791 1.00 0.00 C ATOM 1574 O ASN B 7 6.745 7.188 4.762 1.00 0.00 O ATOM 1575 CB ASN B 7 3.843 7.526 3.996 1.00 0.00 C ATOM 1576 CG ASN B 7 2.714 8.163 4.782 1.00 0.00 C ATOM 1577 OD1 ASN B 7 2.819 8.121 6.104 1.00 0.00 O flip ATOM 1578 ND2 ASN B 7 1.759 8.685 4.208 1.00 0.00 N flip ATOM 0 H ASN B 7 5.489 7.372 2.050 1.00 0.00 H new ATOM 0 HA ASN B 7 4.644 9.512 3.857 1.00 0.00 H new ATOM 0 HB2 ASN B 7 3.462 7.176 3.037 1.00 0.00 H new ATOM 0 HB3 ASN B 7 4.206 6.650 4.533 1.00 0.00 H new ATOM 0 HD21 ASN B 7 1.720 8.694 3.189 1.00 0.00 H new ATOM 0 HD22 ASN B 7 1.007 9.108 4.751 1.00 0.00 H new ATOM 1585 N PRO B 8 6.299 9.167 5.730 1.00 0.00 N ATOM 1586 CA PRO B 8 7.321 9.023 6.764 1.00 0.00 C ATOM 1587 C PRO B 8 6.924 8.008 7.827 1.00 0.00 C ATOM 1588 O PRO B 8 7.679 7.747 8.765 1.00 0.00 O ATOM 1589 CB PRO B 8 7.432 10.428 7.379 1.00 0.00 C ATOM 1590 CG PRO B 8 6.600 11.323 6.515 1.00 0.00 C ATOM 1591 CD PRO B 8 5.584 10.442 5.850 1.00 0.00 C ATOM 0 HA PRO B 8 8.261 8.657 6.351 1.00 0.00 H new ATOM 0 HB2 PRO B 8 7.071 10.433 8.408 1.00 0.00 H new ATOM 0 HB3 PRO B 8 8.469 10.763 7.403 1.00 0.00 H new ATOM 0 HG2 PRO B 8 6.114 12.096 7.110 1.00 0.00 H new ATOM 0 HG3 PRO B 8 7.217 11.832 5.775 1.00 0.00 H new ATOM 0 HD2 PRO B 8 4.678 10.344 6.448 1.00 0.00 H new ATOM 0 HD3 PRO B 8 5.283 10.832 4.877 1.00 0.00 H new ATOM 1599 N ASN B 9 5.725 7.453 7.687 1.00 0.00 N ATOM 1600 CA ASN B 9 5.222 6.471 8.637 1.00 0.00 C ATOM 1601 C ASN B 9 4.840 5.172 7.932 1.00 0.00 C ATOM 1602 O ASN B 9 3.827 4.556 8.259 1.00 0.00 O ATOM 1603 CB ASN B 9 4.015 7.036 9.388 1.00 0.00 C ATOM 1604 CG ASN B 9 4.205 8.490 9.776 1.00 0.00 C ATOM 1605 OD1 ASN B 9 5.268 8.881 10.258 1.00 0.00 O ATOM 1606 ND2 ASN B 9 3.175 9.301 9.561 1.00 0.00 N ATOM 0 H ASN B 9 5.084 7.668 6.923 1.00 0.00 H new ATOM 0 HA ASN B 9 6.016 6.250 9.350 1.00 0.00 H new ATOM 0 HB2 ASN B 9 3.126 6.942 8.764 1.00 0.00 H new ATOM 0 HB3 ASN B 9 3.839 6.443 10.286 1.00 0.00 H new ATOM 0 HD21 ASN B 9 3.247 10.291 9.798 1.00 0.00 H new ATOM 0 HD22 ASN B 9 2.312 8.934 9.159 1.00 0.00 H new ATOM 1613 N ALA B 10 5.659 4.764 6.966 1.00 0.00 N ATOM 1614 CA ALA B 10 5.402 3.545 6.204 1.00 0.00 C ATOM 1615 C ALA B 10 5.189 2.345 7.123 1.00 0.00 C ATOM 1616 O ALA B 10 6.141 1.666 7.507 1.00 0.00 O ATOM 1617 CB ALA B 10 6.549 3.275 5.242 1.00 0.00 C ATOM 0 H ALA B 10 6.507 5.260 6.692 1.00 0.00 H new ATOM 0 HA ALA B 10 4.485 3.695 5.634 1.00 0.00 H new ATOM 0 HB1 ALA B 10 6.345 2.364 4.680 1.00 0.00 H new ATOM 0 HB2 ALA B 10 6.650 4.112 4.552 1.00 0.00 H new ATOM 0 HB3 ALA B 10 7.475 3.155 5.804 1.00 0.00 H new ATOM 1623 N LYS B 11 3.929 2.084 7.458 1.00 0.00 N ATOM 1624 CA LYS B 11 3.576 0.959 8.313 1.00 0.00 C ATOM 1625 C LYS B 11 2.614 0.029 7.579 1.00 0.00 C ATOM 1626 O LYS B 11 1.681 0.488 6.929 1.00 0.00 O ATOM 1627 CB LYS B 11 2.964 1.468 9.626 1.00 0.00 C ATOM 1628 CG LYS B 11 1.606 0.875 9.961 1.00 0.00 C ATOM 1629 CD LYS B 11 1.719 -0.216 11.015 1.00 0.00 C ATOM 1630 CE LYS B 11 1.503 0.336 12.416 1.00 0.00 C ATOM 1631 NZ LYS B 11 2.225 1.622 12.627 1.00 0.00 N ATOM 0 H LYS B 11 3.133 2.641 7.148 1.00 0.00 H new ATOM 0 HA LYS B 11 4.475 0.393 8.556 1.00 0.00 H new ATOM 0 HB2 LYS B 11 3.653 1.249 10.442 1.00 0.00 H new ATOM 0 HB3 LYS B 11 2.869 2.552 9.571 1.00 0.00 H new ATOM 0 HG2 LYS B 11 0.943 1.662 10.320 1.00 0.00 H new ATOM 0 HG3 LYS B 11 1.154 0.465 9.058 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.984 -0.996 10.813 1.00 0.00 H new ATOM 0 HD3 LYS B 11 2.703 -0.681 10.954 1.00 0.00 H new ATOM 0 HE2 LYS B 11 0.437 0.487 12.586 1.00 0.00 H new ATOM 0 HE3 LYS B 11 1.842 -0.395 13.150 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 2.266 1.834 13.644 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 3.191 1.544 12.250 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 1.722 2.387 12.134 1.00 0.00 H new ATOM 1645 N GLU B 12 2.856 -1.275 7.685 1.00 0.00 N ATOM 1646 CA GLU B 12 2.043 -2.278 6.998 1.00 0.00 C ATOM 1647 C GLU B 12 0.542 -2.043 7.176 1.00 0.00 C ATOM 1648 O GLU B 12 0.114 -1.263 8.027 1.00 0.00 O ATOM 1649 CB GLU B 12 2.405 -3.677 7.501 1.00 0.00 C ATOM 1650 CG GLU B 12 3.891 -3.985 7.423 1.00 0.00 C ATOM 1651 CD GLU B 12 4.245 -5.316 8.055 1.00 0.00 C ATOM 1652 OE1 GLU B 12 3.477 -6.283 7.871 1.00 0.00 O ATOM 1653 OE2 GLU B 12 5.290 -5.392 8.734 1.00 0.00 O ATOM 0 H GLU B 12 3.614 -1.665 8.244 1.00 0.00 H new ATOM 0 HA GLU B 12 2.263 -2.191 5.934 1.00 0.00 H new ATOM 0 HB2 GLU B 12 2.075 -3.779 8.535 1.00 0.00 H new ATOM 0 HB3 GLU B 12 1.858 -4.417 6.917 1.00 0.00 H new ATOM 0 HG2 GLU B 12 4.203 -3.989 6.379 1.00 0.00 H new ATOM 0 HG3 GLU B 12 4.449 -3.191 7.920 1.00 0.00 H new ATOM 1660 N PHE B 13 -0.248 -2.766 6.383 1.00 0.00 N ATOM 1661 CA PHE B 13 -1.705 -2.676 6.437 1.00 0.00 C ATOM 1662 C PHE B 13 -2.242 -3.641 7.483 1.00 0.00 C ATOM 1663 O PHE B 13 -2.719 -4.730 7.158 1.00 0.00 O ATOM 1664 CB PHE B 13 -2.292 -3.012 5.057 1.00 0.00 C ATOM 1665 CG PHE B 13 -3.654 -2.434 4.774 1.00 0.00 C ATOM 1666 CD1 PHE B 13 -4.327 -1.665 5.714 1.00 0.00 C ATOM 1667 CD2 PHE B 13 -4.263 -2.671 3.549 1.00 0.00 C ATOM 1668 CE1 PHE B 13 -5.575 -1.140 5.432 1.00 0.00 C ATOM 1669 CE2 PHE B 13 -5.509 -2.148 3.264 1.00 0.00 C ATOM 1670 CZ PHE B 13 -6.163 -1.381 4.205 1.00 0.00 C ATOM 0 H PHE B 13 0.102 -3.427 5.689 1.00 0.00 H new ATOM 0 HA PHE B 13 -1.996 -1.662 6.711 1.00 0.00 H new ATOM 0 HB2 PHE B 13 -1.601 -2.659 4.292 1.00 0.00 H new ATOM 0 HB3 PHE B 13 -2.349 -4.096 4.960 1.00 0.00 H new ATOM 0 HD1 PHE B 13 -3.872 -1.475 6.675 1.00 0.00 H new ATOM 0 HD2 PHE B 13 -3.756 -3.272 2.809 1.00 0.00 H new ATOM 0 HE1 PHE B 13 -6.089 -0.542 6.170 1.00 0.00 H new ATOM 0 HE2 PHE B 13 -5.970 -2.339 2.306 1.00 0.00 H new ATOM 0 HZ PHE B 13 -7.136 -0.968 3.983 1.00 0.00 H new ATOM 1733 N LYS B 18 -9.737 2.751 9.640 1.00 0.00 N ATOM 1734 CA LYS B 18 -9.431 3.942 8.856 1.00 0.00 C ATOM 1735 C LYS B 18 -8.066 4.500 9.241 1.00 0.00 C ATOM 1736 O LYS B 18 -7.955 5.354 10.121 1.00 0.00 O ATOM 1737 CB LYS B 18 -10.509 5.009 9.059 1.00 0.00 C ATOM 1738 CG LYS B 18 -11.876 4.604 8.533 1.00 0.00 C ATOM 1739 CD LYS B 18 -12.695 3.886 9.595 1.00 0.00 C ATOM 1740 CE LYS B 18 -13.362 4.867 10.544 1.00 0.00 C ATOM 1741 NZ LYS B 18 -13.666 4.246 11.863 1.00 0.00 N ATOM 0 HA LYS B 18 -9.410 3.661 7.803 1.00 0.00 H new ATOM 0 HB2 LYS B 18 -10.590 5.233 10.123 1.00 0.00 H new ATOM 0 HB3 LYS B 18 -10.196 5.928 8.563 1.00 0.00 H new ATOM 0 HG2 LYS B 18 -12.414 5.490 8.196 1.00 0.00 H new ATOM 0 HG3 LYS B 18 -11.755 3.955 7.666 1.00 0.00 H new ATOM 0 HD2 LYS B 18 -13.455 3.270 9.114 1.00 0.00 H new ATOM 0 HD3 LYS B 18 -12.050 3.213 10.160 1.00 0.00 H new ATOM 0 HE2 LYS B 18 -12.712 5.729 10.690 1.00 0.00 H new ATOM 0 HE3 LYS B 18 -14.284 5.236 10.095 1.00 0.00 H new ATOM 0 HZ1 LYS B 18 -14.120 4.948 12.481 1.00 0.00 H new ATOM 0 HZ2 LYS B 18 -14.307 3.438 11.727 1.00 0.00 H new ATOM 0 HZ3 LYS B 18 -12.783 3.917 12.303 1.00 0.00 H new ATOM 1755 N TYR B 19 -7.027 3.998 8.582 1.00 0.00 N ATOM 1756 CA TYR B 19 -5.663 4.422 8.863 1.00 0.00 C ATOM 1757 C TYR B 19 -5.342 5.738 8.163 1.00 0.00 C ATOM 1758 O TYR B 19 -5.203 5.786 6.942 1.00 0.00 O ATOM 1759 CB TYR B 19 -4.677 3.334 8.426 1.00 0.00 C ATOM 1760 CG TYR B 19 -3.447 3.231 9.300 1.00 0.00 C ATOM 1761 CD1 TYR B 19 -3.497 3.543 10.655 1.00 0.00 C ATOM 1762 CD2 TYR B 19 -2.238 2.796 8.775 1.00 0.00 C ATOM 1763 CE1 TYR B 19 -2.375 3.441 11.453 1.00 0.00 C ATOM 1764 CE2 TYR B 19 -1.113 2.687 9.567 1.00 0.00 C ATOM 1765 CZ TYR B 19 -1.186 3.012 10.905 1.00 0.00 C ATOM 1766 OH TYR B 19 -0.067 2.908 11.697 1.00 0.00 O ATOM 0 H TYR B 19 -7.106 3.295 7.847 1.00 0.00 H new ATOM 0 HA TYR B 19 -5.568 4.581 9.937 1.00 0.00 H new ATOM 0 HB2 TYR B 19 -5.190 2.372 8.424 1.00 0.00 H new ATOM 0 HB3 TYR B 19 -4.366 3.531 7.400 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -4.430 3.871 11.090 1.00 0.00 H new ATOM 0 HD2 TYR B 19 -2.177 2.538 7.728 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -2.429 3.696 12.501 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -0.180 2.349 9.141 1.00 0.00 H new ATOM 0 HH TYR B 19 0.581 3.597 11.440 1.00 0.00 H new