USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 309 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: A 17 GLN : amide:sc= -4.34! C(o=-4.2!,f=-8!) USER MOD Set 1.2: A 25 GLN : amide:sc= 0.159 K(o=-4.2,f=-5.9) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -130:sc= -0.0806 (180deg=-0.8) USER MOD Single : A 22 ASN : amide:sc= -2.85! C(o=-2.8!,f=-3.3!) USER MOD Single : A 23 MET CE :methyl -173:sc= 0 (180deg=-0.0375) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -2.86! C(o=-2.9!,f=-7!) USER MOD Single : A 38 ASN : amide:sc= 0.0113 X(o=0.011,f=0) USER MOD Single : A 39 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.939) USER MOD Single : A 44 ASN : amide:sc= -0.0627 X(o=-0.063,f=-0.33) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.27 K(o=-0.27,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 9 -3.142 -3.828 9.830 1.00 0.00 N ATOM 78 CA SER A 9 -3.395 -5.259 9.822 1.00 0.00 C ATOM 79 C SER A 9 -2.480 -5.947 8.807 1.00 0.00 C ATOM 80 O SER A 9 -1.867 -5.285 7.970 1.00 0.00 O ATOM 81 CB SER A 9 -4.861 -5.557 9.502 1.00 0.00 C ATOM 82 OG SER A 9 -5.346 -6.686 10.223 1.00 0.00 O ATOM 0 HA SER A 9 -3.181 -5.649 10.817 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.469 -4.685 9.742 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.969 -5.736 8.432 1.00 0.00 H new ATOM 0 HG SER A 9 -6.286 -6.842 9.992 1.00 0.00 H new ATOM 88 N GLU A 10 -2.416 -7.266 8.915 1.00 0.00 N ATOM 89 CA GLU A 10 -1.586 -8.050 8.017 1.00 0.00 C ATOM 90 C GLU A 10 -2.354 -8.377 6.734 1.00 0.00 C ATOM 91 O GLU A 10 -1.754 -8.737 5.722 1.00 0.00 O ATOM 92 CB GLU A 10 -1.093 -9.327 8.701 1.00 0.00 C ATOM 93 CG GLU A 10 -2.262 -10.250 9.048 1.00 0.00 C ATOM 94 CD GLU A 10 -2.119 -11.603 8.348 1.00 0.00 C ATOM 95 OE1 GLU A 10 -0.976 -12.106 8.314 1.00 0.00 O ATOM 96 OE2 GLU A 10 -3.157 -12.103 7.862 1.00 0.00 O ATOM 0 H GLU A 10 -2.925 -7.811 9.611 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.710 -7.457 7.752 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.395 -9.849 8.046 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.546 -9.070 9.608 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.305 -10.398 10.127 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.200 -9.781 8.752 1.00 0.00 H new ATOM 103 N GLU A 11 -3.669 -8.241 6.818 1.00 0.00 N ATOM 104 CA GLU A 11 -4.525 -8.517 5.677 1.00 0.00 C ATOM 105 C GLU A 11 -4.495 -7.345 4.695 1.00 0.00 C ATOM 106 O GLU A 11 -4.255 -7.534 3.503 1.00 0.00 O ATOM 107 CB GLU A 11 -5.956 -8.820 6.126 1.00 0.00 C ATOM 108 CG GLU A 11 -6.275 -10.309 5.972 1.00 0.00 C ATOM 109 CD GLU A 11 -7.782 -10.558 6.058 1.00 0.00 C ATOM 110 OE1 GLU A 11 -8.390 -10.033 7.016 1.00 0.00 O ATOM 111 OE2 GLU A 11 -8.292 -11.268 5.164 1.00 0.00 O ATOM 0 H GLU A 11 -4.163 -7.943 7.659 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.144 -9.402 5.167 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.085 -8.522 7.167 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.658 -8.231 5.536 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.897 -10.668 5.015 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.764 -10.877 6.750 1.00 0.00 H new ATOM 118 N ASP A 12 -4.741 -6.158 5.231 1.00 0.00 N ATOM 119 CA ASP A 12 -4.745 -4.955 4.416 1.00 0.00 C ATOM 120 C ASP A 12 -3.367 -4.773 3.777 1.00 0.00 C ATOM 121 O ASP A 12 -3.265 -4.400 2.609 1.00 0.00 O ATOM 122 CB ASP A 12 -5.041 -3.717 5.265 1.00 0.00 C ATOM 123 CG ASP A 12 -6.517 -3.321 5.340 1.00 0.00 C ATOM 124 OD1 ASP A 12 -7.338 -4.090 4.796 1.00 0.00 O ATOM 125 OD2 ASP A 12 -6.790 -2.260 5.941 1.00 0.00 O ATOM 0 H ASP A 12 -4.939 -6.004 6.220 1.00 0.00 H new ATOM 0 HA ASP A 12 -5.518 -5.064 3.656 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.676 -3.893 6.277 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.475 -2.876 4.864 1.00 0.00 H new ATOM 130 N LEU A 13 -2.341 -5.044 4.570 1.00 0.00 N ATOM 131 CA LEU A 13 -0.974 -4.914 4.097 1.00 0.00 C ATOM 132 C LEU A 13 -0.761 -5.850 2.905 1.00 0.00 C ATOM 133 O LEU A 13 -0.629 -5.395 1.770 1.00 0.00 O ATOM 134 CB LEU A 13 0.014 -5.142 5.242 1.00 0.00 C ATOM 135 CG LEU A 13 0.955 -3.978 5.559 1.00 0.00 C ATOM 136 CD1 LEU A 13 1.734 -4.238 6.850 1.00 0.00 C ATOM 137 CD2 LEU A 13 1.883 -3.687 4.378 1.00 0.00 C ATOM 0 H LEU A 13 -2.429 -5.353 5.538 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.788 -3.900 3.744 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.553 -5.380 6.142 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.619 -6.017 5.005 1.00 0.00 H new ATOM 0 HG LEU A 13 0.351 -3.085 5.722 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.395 -3.395 7.052 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.036 -4.358 7.678 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.327 -5.146 6.741 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.542 -2.856 4.629 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.482 -4.571 4.159 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.288 -3.427 3.503 1.00 0.00 H new ATOM 149 N LYS A 14 -0.733 -7.140 3.204 1.00 0.00 N ATOM 150 CA LYS A 14 -0.538 -8.143 2.171 1.00 0.00 C ATOM 151 C LYS A 14 -1.312 -7.735 0.916 1.00 0.00 C ATOM 152 O LYS A 14 -0.806 -7.860 -0.198 1.00 0.00 O ATOM 153 CB LYS A 14 -0.908 -9.532 2.697 1.00 0.00 C ATOM 154 CG LYS A 14 0.331 -10.421 2.819 1.00 0.00 C ATOM 155 CD LYS A 14 0.845 -10.451 4.260 1.00 0.00 C ATOM 156 CE LYS A 14 1.925 -9.390 4.479 1.00 0.00 C ATOM 157 NZ LYS A 14 1.667 -8.639 5.728 1.00 0.00 N ATOM 0 H LYS A 14 -0.842 -7.514 4.147 1.00 0.00 H new ATOM 0 HA LYS A 14 0.514 -8.202 1.892 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.391 -9.439 3.670 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.630 -9.998 2.026 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.090 -11.433 2.494 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.114 -10.052 2.157 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.018 -10.280 4.949 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.249 -11.438 4.485 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.905 -9.865 4.529 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.946 -8.704 3.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.409 -7.923 5.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.741 -8.170 5.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.670 -9.295 6.535 1.00 0.00 H new ATOM 171 N ALA A 15 -2.527 -7.255 1.139 1.00 0.00 N ATOM 172 CA ALA A 15 -3.376 -6.827 0.040 1.00 0.00 C ATOM 173 C ALA A 15 -2.595 -5.862 -0.856 1.00 0.00 C ATOM 174 O ALA A 15 -2.522 -6.057 -2.068 1.00 0.00 O ATOM 175 CB ALA A 15 -4.655 -6.199 0.597 1.00 0.00 C ATOM 0 H ALA A 15 -2.944 -7.153 2.064 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.671 -7.680 -0.571 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.292 -5.878 -0.227 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.187 -6.933 1.202 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.399 -5.338 1.214 1.00 0.00 H new ATOM 181 N ILE A 16 -2.032 -4.843 -0.224 1.00 0.00 N ATOM 182 CA ILE A 16 -1.260 -3.848 -0.949 1.00 0.00 C ATOM 183 C ILE A 16 -0.073 -4.529 -1.633 1.00 0.00 C ATOM 184 O ILE A 16 0.151 -4.341 -2.828 1.00 0.00 O ATOM 185 CB ILE A 16 -0.859 -2.700 -0.020 1.00 0.00 C ATOM 186 CG1 ILE A 16 -2.088 -2.080 0.649 1.00 0.00 C ATOM 187 CG2 ILE A 16 -0.024 -1.657 -0.766 1.00 0.00 C ATOM 188 CD1 ILE A 16 -1.678 -1.138 1.782 1.00 0.00 C ATOM 0 H ILE A 16 -2.095 -4.685 0.782 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.864 -3.395 -1.735 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.232 -3.106 0.774 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.672 -1.532 -0.091 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.730 -2.869 1.041 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.248 -0.852 -0.083 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.881 -2.125 -1.154 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.605 -1.250 -1.594 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.570 -0.711 2.241 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.115 -1.694 2.532 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.056 -0.337 1.382 1.00 0.00 H new ATOM 200 N GLN A 17 0.657 -5.306 -0.846 1.00 0.00 N ATOM 201 CA GLN A 17 1.815 -6.016 -1.361 1.00 0.00 C ATOM 202 C GLN A 17 1.510 -6.597 -2.743 1.00 0.00 C ATOM 203 O GLN A 17 2.270 -6.391 -3.689 1.00 0.00 O ATOM 204 CB GLN A 17 2.262 -7.112 -0.392 1.00 0.00 C ATOM 205 CG GLN A 17 3.628 -6.785 0.214 1.00 0.00 C ATOM 206 CD GLN A 17 4.735 -7.601 -0.456 1.00 0.00 C ATOM 207 OE1 GLN A 17 5.092 -8.685 -0.023 1.00 0.00 O ATOM 208 NE2 GLN A 17 5.257 -7.023 -1.534 1.00 0.00 N ATOM 0 H GLN A 17 0.469 -5.459 0.145 1.00 0.00 H new ATOM 0 HA GLN A 17 2.637 -5.307 -1.460 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.525 -7.222 0.403 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.312 -8.067 -0.915 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.835 -5.721 0.099 1.00 0.00 H new ATOM 0 HG3 GLN A 17 3.614 -6.993 1.284 1.00 0.00 H new ATOM 0 HE21 GLN A 17 4.912 -6.114 -1.843 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.002 -7.489 -2.052 1.00 0.00 H new ATOM 217 N ASP A 18 0.397 -7.312 -2.817 1.00 0.00 N ATOM 218 CA ASP A 18 -0.018 -7.924 -4.068 1.00 0.00 C ATOM 219 C ASP A 18 -0.021 -6.865 -5.173 1.00 0.00 C ATOM 220 O ASP A 18 0.488 -7.102 -6.267 1.00 0.00 O ATOM 221 CB ASP A 18 -1.432 -8.497 -3.958 1.00 0.00 C ATOM 222 CG ASP A 18 -1.959 -9.167 -5.229 1.00 0.00 C ATOM 223 OD1 ASP A 18 -1.184 -9.214 -6.209 1.00 0.00 O ATOM 224 OD2 ASP A 18 -3.124 -9.617 -5.193 1.00 0.00 O ATOM 0 H ASP A 18 -0.230 -7.481 -2.031 1.00 0.00 H new ATOM 0 HA ASP A 18 0.680 -8.729 -4.298 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.451 -9.225 -3.147 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.113 -7.693 -3.680 1.00 0.00 H new ATOM 229 N MET A 19 -0.601 -5.719 -4.848 1.00 0.00 N ATOM 230 CA MET A 19 -0.678 -4.623 -5.799 1.00 0.00 C ATOM 231 C MET A 19 0.716 -4.089 -6.133 1.00 0.00 C ATOM 232 O MET A 19 0.975 -3.686 -7.266 1.00 0.00 O ATOM 233 CB MET A 19 -1.530 -3.496 -5.211 1.00 0.00 C ATOM 234 CG MET A 19 -3.017 -3.737 -5.476 1.00 0.00 C ATOM 235 SD MET A 19 -3.564 -2.736 -6.848 1.00 0.00 S ATOM 236 CE MET A 19 -3.531 -1.122 -6.087 1.00 0.00 C ATOM 0 H MET A 19 -1.022 -5.526 -3.939 1.00 0.00 H new ATOM 0 HA MET A 19 -1.134 -4.994 -6.717 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.355 -3.425 -4.137 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.229 -2.543 -5.646 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.190 -4.791 -5.693 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.597 -3.496 -4.585 1.00 0.00 H new ATOM 0 HE1 MET A 19 -4.479 -0.615 -6.267 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.375 -1.229 -5.014 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.719 -0.535 -6.515 1.00 0.00 H new ATOM 246 N PHE A 20 1.578 -4.103 -5.126 1.00 0.00 N ATOM 247 CA PHE A 20 2.939 -3.625 -5.299 1.00 0.00 C ATOM 248 C PHE A 20 3.946 -4.608 -4.698 1.00 0.00 C ATOM 249 O PHE A 20 4.481 -4.369 -3.617 1.00 0.00 O ATOM 250 CB PHE A 20 3.042 -2.290 -4.558 1.00 0.00 C ATOM 251 CG PHE A 20 1.934 -1.295 -4.912 1.00 0.00 C ATOM 252 CD1 PHE A 20 1.807 -0.845 -6.188 1.00 0.00 C ATOM 253 CD2 PHE A 20 1.077 -0.862 -3.949 1.00 0.00 C ATOM 254 CE1 PHE A 20 0.779 0.078 -6.516 1.00 0.00 C ATOM 255 CE2 PHE A 20 0.050 0.062 -4.276 1.00 0.00 C ATOM 256 CZ PHE A 20 -0.078 0.512 -5.553 1.00 0.00 C ATOM 0 H PHE A 20 1.360 -4.438 -4.188 1.00 0.00 H new ATOM 0 HA PHE A 20 3.164 -3.519 -6.360 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.017 -2.479 -3.485 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.008 -1.837 -4.780 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.488 -1.189 -6.952 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.178 -1.221 -2.935 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.678 0.435 -7.530 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.629 0.407 -3.511 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.860 1.214 -5.802 1.00 0.00 H new ATOM 266 N PRO A 21 4.179 -5.720 -5.444 1.00 0.00 N ATOM 267 CA PRO A 21 5.112 -6.740 -4.996 1.00 0.00 C ATOM 268 C PRO A 21 6.559 -6.276 -5.174 1.00 0.00 C ATOM 269 O PRO A 21 7.427 -6.616 -4.371 1.00 0.00 O ATOM 270 CB PRO A 21 4.777 -7.970 -5.823 1.00 0.00 C ATOM 271 CG PRO A 21 3.989 -7.466 -7.021 1.00 0.00 C ATOM 272 CD PRO A 21 3.563 -6.036 -6.730 1.00 0.00 C ATOM 0 HA PRO A 21 5.021 -6.955 -3.931 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.683 -8.485 -6.141 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.192 -8.683 -5.243 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.599 -7.507 -7.924 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.117 -8.096 -7.197 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.903 -5.355 -7.510 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.478 -5.948 -6.681 1.00 0.00 H new ATOM 280 N ASN A 22 6.774 -5.506 -6.230 1.00 0.00 N ATOM 281 CA ASN A 22 8.100 -4.991 -6.524 1.00 0.00 C ATOM 282 C ASN A 22 8.553 -4.079 -5.381 1.00 0.00 C ATOM 283 O ASN A 22 9.685 -4.183 -4.911 1.00 0.00 O ATOM 284 CB ASN A 22 8.099 -4.168 -7.813 1.00 0.00 C ATOM 285 CG ASN A 22 6.917 -3.198 -7.844 1.00 0.00 C ATOM 286 OD1 ASN A 22 7.004 -2.059 -7.415 1.00 0.00 O ATOM 287 ND2 ASN A 22 5.810 -3.711 -8.373 1.00 0.00 N ATOM 0 H ASN A 22 6.051 -5.226 -6.893 1.00 0.00 H new ATOM 0 HA ASN A 22 8.773 -5.840 -6.640 1.00 0.00 H new ATOM 0 HB2 ASN A 22 9.033 -3.611 -7.894 1.00 0.00 H new ATOM 0 HB3 ASN A 22 8.050 -4.835 -8.674 1.00 0.00 H new ATOM 0 HD21 ASN A 22 4.965 -3.143 -8.438 1.00 0.00 H new ATOM 0 HD22 ASN A 22 5.806 -4.672 -8.713 1.00 0.00 H new ATOM 294 N MET A 23 7.646 -3.206 -4.969 1.00 0.00 N ATOM 295 CA MET A 23 7.938 -2.277 -3.891 1.00 0.00 C ATOM 296 C MET A 23 8.490 -3.012 -2.668 1.00 0.00 C ATOM 297 O MET A 23 8.549 -4.240 -2.651 1.00 0.00 O ATOM 298 CB MET A 23 6.662 -1.527 -3.503 1.00 0.00 C ATOM 299 CG MET A 23 6.308 -0.469 -4.550 1.00 0.00 C ATOM 300 SD MET A 23 7.399 0.935 -4.391 1.00 0.00 S ATOM 301 CE MET A 23 6.579 1.817 -3.072 1.00 0.00 C ATOM 0 H MET A 23 6.709 -3.122 -5.362 1.00 0.00 H new ATOM 0 HA MET A 23 8.693 -1.572 -4.239 1.00 0.00 H new ATOM 0 HB2 MET A 23 5.838 -2.233 -3.401 1.00 0.00 H new ATOM 0 HB3 MET A 23 6.797 -1.052 -2.531 1.00 0.00 H new ATOM 0 HG2 MET A 23 6.391 -0.893 -5.551 1.00 0.00 H new ATOM 0 HG3 MET A 23 5.273 -0.152 -4.423 1.00 0.00 H new ATOM 0 HE1 MET A 23 7.059 2.785 -2.928 1.00 0.00 H new ATOM 0 HE2 MET A 23 5.531 1.967 -3.331 1.00 0.00 H new ATOM 0 HE3 MET A 23 6.646 1.238 -2.151 1.00 0.00 H new ATOM 311 N ASP A 24 8.880 -2.229 -1.673 1.00 0.00 N ATOM 312 CA ASP A 24 9.425 -2.790 -0.448 1.00 0.00 C ATOM 313 C ASP A 24 8.297 -2.979 0.568 1.00 0.00 C ATOM 314 O ASP A 24 7.512 -2.062 0.806 1.00 0.00 O ATOM 315 CB ASP A 24 10.467 -1.855 0.170 1.00 0.00 C ATOM 316 CG ASP A 24 11.852 -1.912 -0.477 1.00 0.00 C ATOM 317 OD1 ASP A 24 11.992 -1.322 -1.571 1.00 0.00 O ATOM 318 OD2 ASP A 24 12.740 -2.543 0.136 1.00 0.00 O ATOM 0 H ASP A 24 8.829 -1.210 -1.690 1.00 0.00 H new ATOM 0 HA ASP A 24 9.895 -3.742 -0.693 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.096 -0.832 0.109 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.567 -2.096 1.228 1.00 0.00 H new ATOM 323 N GLN A 25 8.252 -4.173 1.139 1.00 0.00 N ATOM 324 CA GLN A 25 7.233 -4.494 2.123 1.00 0.00 C ATOM 325 C GLN A 25 7.314 -3.527 3.306 1.00 0.00 C ATOM 326 O GLN A 25 6.331 -2.871 3.646 1.00 0.00 O ATOM 327 CB GLN A 25 7.360 -5.945 2.592 1.00 0.00 C ATOM 328 CG GLN A 25 6.861 -6.914 1.518 1.00 0.00 C ATOM 329 CD GLN A 25 7.819 -8.096 1.357 1.00 0.00 C ATOM 330 OE1 GLN A 25 9.030 -7.951 1.360 1.00 0.00 O ATOM 331 NE2 GLN A 25 7.210 -9.270 1.218 1.00 0.00 N ATOM 0 H GLN A 25 8.905 -4.930 0.939 1.00 0.00 H new ATOM 0 HA GLN A 25 6.256 -4.383 1.654 1.00 0.00 H new ATOM 0 HB2 GLN A 25 8.401 -6.164 2.829 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.787 -6.086 3.509 1.00 0.00 H new ATOM 0 HG2 GLN A 25 5.869 -7.279 1.785 1.00 0.00 H new ATOM 0 HG3 GLN A 25 6.762 -6.389 0.568 1.00 0.00 H new ATOM 0 HE21 GLN A 25 6.191 -9.320 1.224 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.762 -10.120 1.105 1.00 0.00 H new ATOM 340 N GLU A 26 8.497 -3.469 3.901 1.00 0.00 N ATOM 341 CA GLU A 26 8.720 -2.593 5.039 1.00 0.00 C ATOM 342 C GLU A 26 8.175 -1.193 4.746 1.00 0.00 C ATOM 343 O GLU A 26 7.738 -0.490 5.656 1.00 0.00 O ATOM 344 CB GLU A 26 10.204 -2.537 5.405 1.00 0.00 C ATOM 345 CG GLU A 26 10.405 -2.722 6.911 1.00 0.00 C ATOM 346 CD GLU A 26 11.134 -1.523 7.519 1.00 0.00 C ATOM 347 OE1 GLU A 26 12.299 -1.305 7.120 1.00 0.00 O ATOM 348 OE2 GLU A 26 10.510 -0.850 8.368 1.00 0.00 O ATOM 0 H GLU A 26 9.311 -4.014 3.616 1.00 0.00 H new ATOM 0 HA GLU A 26 8.183 -2.999 5.896 1.00 0.00 H new ATOM 0 HB2 GLU A 26 10.745 -3.313 4.864 1.00 0.00 H new ATOM 0 HB3 GLU A 26 10.623 -1.580 5.093 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.438 -2.849 7.398 1.00 0.00 H new ATOM 0 HG3 GLU A 26 10.977 -3.631 7.096 1.00 0.00 H new ATOM 355 N VAL A 27 8.218 -0.831 3.472 1.00 0.00 N ATOM 356 CA VAL A 27 7.734 0.472 3.048 1.00 0.00 C ATOM 357 C VAL A 27 6.204 0.462 3.030 1.00 0.00 C ATOM 358 O VAL A 27 5.566 1.308 3.654 1.00 0.00 O ATOM 359 CB VAL A 27 8.346 0.843 1.696 1.00 0.00 C ATOM 360 CG1 VAL A 27 7.791 2.176 1.190 1.00 0.00 C ATOM 361 CG2 VAL A 27 9.873 0.880 1.777 1.00 0.00 C ATOM 0 H VAL A 27 8.580 -1.417 2.720 1.00 0.00 H new ATOM 0 HA VAL A 27 8.045 1.243 3.753 1.00 0.00 H new ATOM 0 HB VAL A 27 8.067 0.071 0.979 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.242 2.416 0.227 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.710 2.100 1.075 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.025 2.963 1.907 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.283 1.146 0.803 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.180 1.621 2.515 1.00 0.00 H new ATOM 0 HG23 VAL A 27 10.246 -0.101 2.072 1.00 0.00 H new ATOM 371 N ILE A 28 5.660 -0.507 2.307 1.00 0.00 N ATOM 372 CA ILE A 28 4.217 -0.638 2.199 1.00 0.00 C ATOM 373 C ILE A 28 3.602 -0.628 3.600 1.00 0.00 C ATOM 374 O ILE A 28 2.485 -0.148 3.788 1.00 0.00 O ATOM 375 CB ILE A 28 3.852 -1.876 1.377 1.00 0.00 C ATOM 376 CG1 ILE A 28 4.259 -1.700 -0.088 1.00 0.00 C ATOM 377 CG2 ILE A 28 2.367 -2.213 1.522 1.00 0.00 C ATOM 378 CD1 ILE A 28 4.430 -3.056 -0.776 1.00 0.00 C ATOM 0 H ILE A 28 6.192 -1.208 1.791 1.00 0.00 H new ATOM 0 HA ILE A 28 3.797 0.211 1.659 1.00 0.00 H new ATOM 0 HB ILE A 28 4.414 -2.724 1.769 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.503 -1.115 -0.612 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.192 -1.139 -0.145 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.135 -3.097 0.928 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.139 -2.410 2.570 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.767 -1.373 1.172 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.719 -2.903 -1.816 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.204 -3.628 -0.265 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.489 -3.604 -0.738 1.00 0.00 H new ATOM 390 N ARG A 29 4.357 -1.164 4.548 1.00 0.00 N ATOM 391 CA ARG A 29 3.900 -1.222 5.926 1.00 0.00 C ATOM 392 C ARG A 29 4.173 0.107 6.632 1.00 0.00 C ATOM 393 O ARG A 29 3.498 0.449 7.602 1.00 0.00 O ATOM 394 CB ARG A 29 4.597 -2.350 6.690 1.00 0.00 C ATOM 395 CG ARG A 29 4.730 -2.006 8.174 1.00 0.00 C ATOM 396 CD ARG A 29 5.021 -3.258 9.003 1.00 0.00 C ATOM 397 NE ARG A 29 5.051 -2.917 10.443 1.00 0.00 N ATOM 398 CZ ARG A 29 6.080 -2.311 11.050 1.00 0.00 C ATOM 399 NH1 ARG A 29 7.170 -1.977 10.347 1.00 0.00 N ATOM 400 NH2 ARG A 29 6.019 -2.040 12.361 1.00 0.00 N ATOM 0 H ARG A 29 5.282 -1.562 4.389 1.00 0.00 H new ATOM 0 HA ARG A 29 2.828 -1.416 5.912 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.031 -3.275 6.577 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.585 -2.527 6.264 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.531 -1.280 8.312 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.811 -1.538 8.526 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.258 -4.013 8.816 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.976 -3.689 8.703 1.00 0.00 H new ATOM 0 HE ARG A 29 4.237 -3.159 11.009 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.217 -2.184 9.349 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.953 -1.516 10.809 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.189 -2.295 12.896 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.802 -1.579 12.823 1.00 0.00 H new ATOM 414 N SER A 30 5.163 0.822 6.118 1.00 0.00 N ATOM 415 CA SER A 30 5.533 2.107 6.687 1.00 0.00 C ATOM 416 C SER A 30 4.491 3.163 6.316 1.00 0.00 C ATOM 417 O SER A 30 4.401 4.206 6.963 1.00 0.00 O ATOM 418 CB SER A 30 6.921 2.540 6.212 1.00 0.00 C ATOM 419 OG SER A 30 7.382 3.700 6.899 1.00 0.00 O ATOM 0 H SER A 30 5.721 0.536 5.313 1.00 0.00 H new ATOM 0 HA SER A 30 5.566 2.004 7.772 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.627 1.724 6.364 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.892 2.741 5.141 1.00 0.00 H new ATOM 0 HG SER A 30 8.272 3.944 6.569 1.00 0.00 H new ATOM 425 N VAL A 31 3.729 2.857 5.276 1.00 0.00 N ATOM 426 CA VAL A 31 2.696 3.768 4.811 1.00 0.00 C ATOM 427 C VAL A 31 1.385 3.458 5.536 1.00 0.00 C ATOM 428 O VAL A 31 0.690 4.369 5.984 1.00 0.00 O ATOM 429 CB VAL A 31 2.572 3.684 3.288 1.00 0.00 C ATOM 430 CG1 VAL A 31 1.451 4.593 2.779 1.00 0.00 C ATOM 431 CG2 VAL A 31 3.901 4.020 2.610 1.00 0.00 C ATOM 0 H VAL A 31 3.806 1.991 4.742 1.00 0.00 H new ATOM 0 HA VAL A 31 2.961 4.799 5.046 1.00 0.00 H new ATOM 0 HB VAL A 31 2.315 2.657 3.029 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.384 4.515 1.694 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.504 4.287 3.224 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.666 5.625 3.056 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.785 3.953 1.528 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.202 5.032 2.880 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.665 3.315 2.937 1.00 0.00 H new ATOM 441 N LEU A 32 1.087 2.171 5.629 1.00 0.00 N ATOM 442 CA LEU A 32 -0.128 1.730 6.293 1.00 0.00 C ATOM 443 C LEU A 32 -0.135 2.248 7.732 1.00 0.00 C ATOM 444 O LEU A 32 -1.167 2.695 8.230 1.00 0.00 O ATOM 445 CB LEU A 32 -0.276 0.211 6.185 1.00 0.00 C ATOM 446 CG LEU A 32 -1.307 -0.430 7.116 1.00 0.00 C ATOM 447 CD1 LEU A 32 -2.718 -0.310 6.539 1.00 0.00 C ATOM 448 CD2 LEU A 32 -0.937 -1.882 7.427 1.00 0.00 C ATOM 0 H LEU A 32 1.666 1.419 5.256 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.005 2.149 5.800 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.541 -0.036 5.157 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.695 -0.244 6.382 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.298 0.115 8.060 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.431 -0.774 7.221 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.970 0.743 6.411 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.760 -0.813 5.573 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.686 -2.314 8.091 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.900 -2.454 6.500 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.039 -1.913 7.912 1.00 0.00 H new ATOM 460 N GLU A 33 1.029 2.169 8.361 1.00 0.00 N ATOM 461 CA GLU A 33 1.170 2.624 9.734 1.00 0.00 C ATOM 462 C GLU A 33 1.141 4.153 9.792 1.00 0.00 C ATOM 463 O GLU A 33 0.767 4.732 10.810 1.00 0.00 O ATOM 464 CB GLU A 33 2.451 2.076 10.364 1.00 0.00 C ATOM 465 CG GLU A 33 2.134 0.993 11.398 1.00 0.00 C ATOM 466 CD GLU A 33 2.349 1.513 12.821 1.00 0.00 C ATOM 467 OE1 GLU A 33 3.526 1.551 13.239 1.00 0.00 O ATOM 468 OE2 GLU A 33 1.332 1.861 13.458 1.00 0.00 O ATOM 0 H GLU A 33 1.883 1.797 7.945 1.00 0.00 H new ATOM 0 HA GLU A 33 0.328 2.242 10.311 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.095 1.665 9.587 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.003 2.887 10.839 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.102 0.663 11.280 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.768 0.123 11.225 1.00 0.00 H new ATOM 475 N ALA A 34 1.541 4.763 8.686 1.00 0.00 N ATOM 476 CA ALA A 34 1.566 6.213 8.598 1.00 0.00 C ATOM 477 C ALA A 34 0.219 6.711 8.070 1.00 0.00 C ATOM 478 O ALA A 34 -0.023 7.916 8.014 1.00 0.00 O ATOM 479 CB ALA A 34 2.737 6.651 7.715 1.00 0.00 C ATOM 0 H ALA A 34 1.850 4.279 7.843 1.00 0.00 H new ATOM 0 HA ALA A 34 1.717 6.655 9.583 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.756 7.739 7.649 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.672 6.298 8.149 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.618 6.229 6.717 1.00 0.00 H new ATOM 485 N GLN A 35 -0.622 5.758 7.696 1.00 0.00 N ATOM 486 CA GLN A 35 -1.938 6.085 7.174 1.00 0.00 C ATOM 487 C GLN A 35 -3.027 5.515 8.086 1.00 0.00 C ATOM 488 O GLN A 35 -3.968 4.880 7.613 1.00 0.00 O ATOM 489 CB GLN A 35 -2.102 5.576 5.741 1.00 0.00 C ATOM 490 CG GLN A 35 -1.113 6.265 4.798 1.00 0.00 C ATOM 491 CD GLN A 35 -1.593 7.672 4.434 1.00 0.00 C ATOM 492 OE1 GLN A 35 -2.757 7.907 4.156 1.00 0.00 O ATOM 493 NE2 GLN A 35 -0.632 8.592 4.450 1.00 0.00 N ATOM 0 H GLN A 35 -0.418 4.760 7.744 1.00 0.00 H new ATOM 0 HA GLN A 35 -2.039 7.170 7.153 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -1.945 4.498 5.714 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -3.121 5.758 5.401 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.133 6.322 5.272 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.995 5.671 3.892 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.323 8.328 4.692 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.850 9.562 4.220 1.00 0.00 H new ATOM 502 N ARG A 36 -2.862 5.764 9.377 1.00 0.00 N ATOM 503 CA ARG A 36 -3.819 5.284 10.359 1.00 0.00 C ATOM 504 C ARG A 36 -4.293 3.875 9.994 1.00 0.00 C ATOM 505 O ARG A 36 -5.414 3.489 10.322 1.00 0.00 O ATOM 506 CB ARG A 36 -5.031 6.214 10.449 1.00 0.00 C ATOM 507 CG ARG A 36 -4.629 7.587 10.992 1.00 0.00 C ATOM 508 CD ARG A 36 -5.829 8.304 11.612 1.00 0.00 C ATOM 509 NE ARG A 36 -6.009 9.630 10.979 1.00 0.00 N ATOM 510 CZ ARG A 36 -7.107 10.386 11.117 1.00 0.00 C ATOM 511 NH1 ARG A 36 -8.129 9.952 11.867 1.00 0.00 N ATOM 512 NH2 ARG A 36 -7.182 11.576 10.506 1.00 0.00 N ATOM 0 H ARG A 36 -2.080 6.292 9.765 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.318 5.264 11.327 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.482 6.327 9.463 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.787 5.770 11.096 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.844 7.471 11.740 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.215 8.194 10.187 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.729 7.704 11.481 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.678 8.422 12.685 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.250 9.991 10.402 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.071 9.046 12.333 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -8.965 10.527 11.972 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.403 11.907 9.936 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -8.018 12.151 10.611 1.00 0.00 H new ATOM 526 N GLY A 37 -3.415 3.146 9.321 1.00 0.00 N ATOM 527 CA GLY A 37 -3.729 1.789 8.908 1.00 0.00 C ATOM 528 C GLY A 37 -4.782 1.783 7.797 1.00 0.00 C ATOM 529 O GLY A 37 -5.772 1.058 7.879 1.00 0.00 O ATOM 0 H GLY A 37 -2.486 3.470 9.051 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.824 1.293 8.558 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.094 1.220 9.763 1.00 0.00 H new ATOM 533 N ASN A 38 -4.532 2.600 6.785 1.00 0.00 N ATOM 534 CA ASN A 38 -5.445 2.699 5.659 1.00 0.00 C ATOM 535 C ASN A 38 -4.892 1.886 4.487 1.00 0.00 C ATOM 536 O ASN A 38 -3.679 1.797 4.306 1.00 0.00 O ATOM 537 CB ASN A 38 -5.598 4.150 5.199 1.00 0.00 C ATOM 538 CG ASN A 38 -6.983 4.694 5.550 1.00 0.00 C ATOM 539 OD1 ASN A 38 -7.967 4.445 4.872 1.00 0.00 O ATOM 540 ND2 ASN A 38 -7.006 5.449 6.645 1.00 0.00 N ATOM 0 H ASN A 38 -3.710 3.200 6.721 1.00 0.00 H new ATOM 0 HA ASN A 38 -6.416 2.318 5.977 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -4.832 4.767 5.669 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -5.441 4.212 4.122 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -7.884 5.859 6.963 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -6.146 5.618 7.166 1.00 0.00 H new ATOM 547 N LYS A 39 -5.809 1.314 3.721 1.00 0.00 N ATOM 548 CA LYS A 39 -5.429 0.511 2.571 1.00 0.00 C ATOM 549 C LYS A 39 -5.403 1.396 1.323 1.00 0.00 C ATOM 550 O LYS A 39 -4.416 1.412 0.588 1.00 0.00 O ATOM 551 CB LYS A 39 -6.344 -0.708 2.441 1.00 0.00 C ATOM 552 CG LYS A 39 -5.725 -1.763 1.523 1.00 0.00 C ATOM 553 CD LYS A 39 -6.738 -2.859 1.185 1.00 0.00 C ATOM 554 CE LYS A 39 -7.301 -2.669 -0.225 1.00 0.00 C ATOM 555 NZ LYS A 39 -6.409 -3.295 -1.227 1.00 0.00 N ATOM 0 H LYS A 39 -6.815 1.391 3.874 1.00 0.00 H new ATOM 0 HA LYS A 39 -4.423 0.112 2.701 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.524 -1.139 3.426 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.312 -0.400 2.046 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.375 -1.291 0.605 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -4.854 -2.205 2.007 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -6.261 -3.836 1.261 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -7.551 -2.844 1.910 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -8.296 -3.110 -0.289 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -7.410 -1.606 -0.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -6.551 -2.839 -2.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.419 -3.178 -0.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.630 -4.308 -1.303 1.00 0.00 H new ATOM 569 N ASP A 40 -6.500 2.111 1.121 1.00 0.00 N ATOM 570 CA ASP A 40 -6.616 2.997 -0.025 1.00 0.00 C ATOM 571 C ASP A 40 -5.630 4.157 0.130 1.00 0.00 C ATOM 572 O ASP A 40 -4.894 4.479 -0.801 1.00 0.00 O ATOM 573 CB ASP A 40 -8.025 3.584 -0.128 1.00 0.00 C ATOM 574 CG ASP A 40 -8.989 2.800 -1.020 1.00 0.00 C ATOM 575 OD1 ASP A 40 -8.590 1.699 -1.457 1.00 0.00 O ATOM 576 OD2 ASP A 40 -10.104 3.319 -1.245 1.00 0.00 O ATOM 0 H ASP A 40 -7.317 2.095 1.732 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.401 2.417 -0.922 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.450 3.647 0.874 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.951 4.603 -0.507 1.00 0.00 H new ATOM 581 N ALA A 41 -5.648 4.752 1.313 1.00 0.00 N ATOM 582 CA ALA A 41 -4.765 5.869 1.603 1.00 0.00 C ATOM 583 C ALA A 41 -3.313 5.431 1.402 1.00 0.00 C ATOM 584 O ALA A 41 -2.520 6.153 0.800 1.00 0.00 O ATOM 585 CB ALA A 41 -5.031 6.376 3.021 1.00 0.00 C ATOM 0 H ALA A 41 -6.260 4.482 2.083 1.00 0.00 H new ATOM 0 HA ALA A 41 -4.957 6.697 0.921 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.368 7.214 3.238 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.068 6.703 3.102 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.847 5.573 3.735 1.00 0.00 H new ATOM 591 N ALA A 42 -3.008 4.249 1.918 1.00 0.00 N ATOM 592 CA ALA A 42 -1.666 3.706 1.804 1.00 0.00 C ATOM 593 C ALA A 42 -1.321 3.517 0.325 1.00 0.00 C ATOM 594 O ALA A 42 -0.299 4.014 -0.146 1.00 0.00 O ATOM 595 CB ALA A 42 -1.574 2.400 2.595 1.00 0.00 C ATOM 0 H ALA A 42 -3.668 3.652 2.416 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.936 4.396 2.228 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -0.567 1.993 2.509 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.799 2.593 3.644 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.291 1.682 2.196 1.00 0.00 H new ATOM 601 N ILE A 43 -2.193 2.798 -0.366 1.00 0.00 N ATOM 602 CA ILE A 43 -1.994 2.538 -1.781 1.00 0.00 C ATOM 603 C ILE A 43 -1.742 3.860 -2.508 1.00 0.00 C ATOM 604 O ILE A 43 -0.749 4.001 -3.221 1.00 0.00 O ATOM 605 CB ILE A 43 -3.168 1.738 -2.349 1.00 0.00 C ATOM 606 CG1 ILE A 43 -3.174 0.309 -1.802 1.00 0.00 C ATOM 607 CG2 ILE A 43 -3.161 1.765 -3.879 1.00 0.00 C ATOM 608 CD1 ILE A 43 -4.492 -0.397 -2.128 1.00 0.00 C ATOM 0 H ILE A 43 -3.039 2.387 0.028 1.00 0.00 H new ATOM 0 HA ILE A 43 -1.111 1.917 -1.933 1.00 0.00 H new ATOM 0 HB ILE A 43 -4.094 2.212 -2.022 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -2.342 -0.251 -2.229 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -3.025 0.328 -0.722 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -4.006 1.189 -4.257 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -3.241 2.796 -4.225 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -2.232 1.330 -4.246 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -4.470 -1.411 -1.728 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -5.320 0.152 -1.679 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -4.626 -0.436 -3.209 1.00 0.00 H new ATOM 620 N ASN A 44 -2.657 4.796 -2.302 1.00 0.00 N ATOM 621 CA ASN A 44 -2.546 6.102 -2.929 1.00 0.00 C ATOM 622 C ASN A 44 -1.151 6.673 -2.665 1.00 0.00 C ATOM 623 O ASN A 44 -0.496 7.168 -3.580 1.00 0.00 O ATOM 624 CB ASN A 44 -3.574 7.078 -2.354 1.00 0.00 C ATOM 625 CG ASN A 44 -4.800 7.182 -3.263 1.00 0.00 C ATOM 626 OD1 ASN A 44 -4.699 7.356 -4.466 1.00 0.00 O ATOM 627 ND2 ASN A 44 -5.960 7.067 -2.622 1.00 0.00 N ATOM 0 H ASN A 44 -3.479 4.676 -1.710 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.724 5.980 -3.997 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -3.880 6.747 -1.362 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -3.120 8.062 -2.236 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.837 7.123 -3.140 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.973 6.922 -1.612 1.00 0.00 H new ATOM 634 N SER A 45 -0.739 6.585 -1.408 1.00 0.00 N ATOM 635 CA SER A 45 0.565 7.087 -1.012 1.00 0.00 C ATOM 636 C SER A 45 1.662 6.382 -1.811 1.00 0.00 C ATOM 637 O SER A 45 2.559 7.031 -2.348 1.00 0.00 O ATOM 638 CB SER A 45 0.796 6.896 0.489 1.00 0.00 C ATOM 639 OG SER A 45 1.429 8.028 1.079 1.00 0.00 O ATOM 0 H SER A 45 -1.286 6.174 -0.651 1.00 0.00 H new ATOM 0 HA SER A 45 0.599 8.155 -1.225 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.159 6.716 0.983 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.411 6.011 0.652 1.00 0.00 H new ATOM 0 HG SER A 45 1.558 7.868 2.037 1.00 0.00 H new ATOM 645 N LEU A 46 1.556 5.062 -1.865 1.00 0.00 N ATOM 646 CA LEU A 46 2.528 4.262 -2.590 1.00 0.00 C ATOM 647 C LEU A 46 2.472 4.622 -4.076 1.00 0.00 C ATOM 648 O LEU A 46 3.508 4.820 -4.709 1.00 0.00 O ATOM 649 CB LEU A 46 2.312 2.773 -2.310 1.00 0.00 C ATOM 650 CG LEU A 46 2.561 2.319 -0.870 1.00 0.00 C ATOM 651 CD1 LEU A 46 1.579 1.217 -0.466 1.00 0.00 C ATOM 652 CD2 LEU A 46 4.016 1.890 -0.674 1.00 0.00 C ATOM 0 H LEU A 46 0.811 4.527 -1.418 1.00 0.00 H new ATOM 0 HA LEU A 46 3.538 4.485 -2.245 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.287 2.518 -2.578 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.966 2.201 -2.969 1.00 0.00 H new ATOM 0 HG LEU A 46 2.384 3.167 -0.209 1.00 0.00 H new ATOM 0 HD11 LEU A 46 1.777 0.912 0.562 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.559 1.593 -0.543 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.701 0.360 -1.129 1.00 0.00 H new ATOM 0 HD21 LEU A 46 4.166 1.572 0.358 1.00 0.00 H new ATOM 0 HD22 LEU A 46 4.245 1.063 -1.346 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.676 2.729 -0.894 1.00 0.00 H new ATOM 664 N LEU A 47 1.253 4.695 -4.589 1.00 0.00 N ATOM 665 CA LEU A 47 1.049 5.028 -5.989 1.00 0.00 C ATOM 666 C LEU A 47 1.915 6.236 -6.353 1.00 0.00 C ATOM 667 O LEU A 47 2.756 6.154 -7.247 1.00 0.00 O ATOM 668 CB LEU A 47 -0.440 5.229 -6.280 1.00 0.00 C ATOM 669 CG LEU A 47 -1.073 4.233 -7.253 1.00 0.00 C ATOM 670 CD1 LEU A 47 -2.480 4.678 -7.655 1.00 0.00 C ATOM 671 CD2 LEU A 47 -0.173 4.008 -8.471 1.00 0.00 C ATOM 0 H LEU A 47 0.396 4.529 -4.061 1.00 0.00 H new ATOM 0 HA LEU A 47 1.367 4.203 -6.627 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.984 5.181 -5.337 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.580 6.234 -6.678 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.172 3.274 -6.744 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.907 3.952 -8.347 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.108 4.746 -6.767 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.429 5.654 -8.138 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.647 3.296 -9.147 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.020 4.954 -8.990 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.789 3.614 -8.144 1.00 0.00 H new ATOM 683 N GLN A 48 1.681 7.328 -5.641 1.00 0.00 N ATOM 684 CA GLN A 48 2.429 8.551 -5.878 1.00 0.00 C ATOM 685 C GLN A 48 3.930 8.289 -5.740 1.00 0.00 C ATOM 686 O GLN A 48 4.703 8.595 -6.648 1.00 0.00 O ATOM 687 CB GLN A 48 1.977 9.663 -4.929 1.00 0.00 C ATOM 688 CG GLN A 48 1.605 10.928 -5.705 1.00 0.00 C ATOM 689 CD GLN A 48 2.719 11.974 -5.615 1.00 0.00 C ATOM 690 OE1 GLN A 48 3.753 11.766 -5.001 1.00 0.00 O ATOM 691 NE2 GLN A 48 2.450 13.106 -6.258 1.00 0.00 N ATOM 0 H GLN A 48 0.984 7.392 -4.899 1.00 0.00 H new ATOM 0 HA GLN A 48 2.230 8.885 -6.896 1.00 0.00 H new ATOM 0 HB2 GLN A 48 1.120 9.324 -4.347 1.00 0.00 H new ATOM 0 HB3 GLN A 48 2.774 9.888 -4.220 1.00 0.00 H new ATOM 0 HG2 GLN A 48 1.420 10.677 -6.750 1.00 0.00 H new ATOM 0 HG3 GLN A 48 0.679 11.343 -5.308 1.00 0.00 H new ATOM 0 HE21 GLN A 48 1.564 13.214 -6.752 1.00 0.00 H new ATOM 0 HE22 GLN A 48 3.129 13.867 -6.257 1.00 0.00 H new