USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 355 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 11 MET CE :methyl -117:sc= -7.05! (180deg=-9.22!) USER MOD Set 1.2: A 31 TYR OH : rot 116:sc= -2.56 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -117:sc= -0.072 (180deg=-0.395) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -148:sc= -0.112 (180deg=-0.817) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -0.0102 X(o=-0.01,f=0) USER MOD Single : A 35 CYS SG : rot 133:sc= 0.0483 USER MOD Single : A 38 MET CE :methyl 139:sc= -0.257 (180deg=-1.85) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 GLN : amide:sc= -0.466 X(o=-0.47,f=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot -32:sc= 0.0823 USER MOD ----------------------------------------------------------------- ATOM 44 N GLU A 5 1.981 -6.512 -7.366 1.00 0.00 N ATOM 45 CA GLU A 5 2.851 -5.855 -8.336 1.00 0.00 C ATOM 46 C GLU A 5 2.147 -4.656 -8.964 1.00 0.00 C ATOM 47 O GLU A 5 2.738 -3.585 -9.118 1.00 0.00 O ATOM 48 CB GLU A 5 3.289 -6.840 -9.424 1.00 0.00 C ATOM 49 CG GLU A 5 2.172 -7.741 -9.927 1.00 0.00 C ATOM 50 CD GLU A 5 2.554 -8.495 -11.186 1.00 0.00 C ATOM 51 OE1 GLU A 5 2.852 -9.704 -11.086 1.00 0.00 O ATOM 52 OE2 GLU A 5 2.555 -7.877 -12.271 1.00 0.00 O ATOM 0 HA GLU A 5 3.738 -5.502 -7.810 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.696 -6.279 -10.265 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.096 -7.461 -9.034 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.907 -8.455 -9.147 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.285 -7.139 -10.123 1.00 0.00 H new ATOM 59 N ASP A 6 0.877 -4.837 -9.313 1.00 0.00 N ATOM 60 CA ASP A 6 0.090 -3.766 -9.912 1.00 0.00 C ATOM 61 C ASP A 6 -0.185 -2.676 -8.885 1.00 0.00 C ATOM 62 O ASP A 6 -0.075 -1.485 -9.180 1.00 0.00 O ATOM 63 CB ASP A 6 -1.228 -4.315 -10.460 1.00 0.00 C ATOM 64 CG ASP A 6 -1.678 -3.591 -11.714 1.00 0.00 C ATOM 65 OD1 ASP A 6 -1.590 -2.346 -11.745 1.00 0.00 O ATOM 66 OD2 ASP A 6 -2.119 -4.270 -12.665 1.00 0.00 O ATOM 0 H ASP A 6 0.372 -5.715 -9.191 1.00 0.00 H new ATOM 0 HA ASP A 6 0.660 -3.338 -10.736 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.114 -5.377 -10.678 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.001 -4.228 -9.696 1.00 0.00 H new ATOM 71 N ILE A 7 -0.533 -3.095 -7.674 1.00 0.00 N ATOM 72 CA ILE A 7 -0.815 -2.163 -6.592 1.00 0.00 C ATOM 73 C ILE A 7 0.438 -1.371 -6.228 1.00 0.00 C ATOM 74 O ILE A 7 0.371 -0.173 -5.950 1.00 0.00 O ATOM 75 CB ILE A 7 -1.338 -2.902 -5.343 1.00 0.00 C ATOM 76 CG1 ILE A 7 -2.611 -3.679 -5.683 1.00 0.00 C ATOM 77 CG2 ILE A 7 -1.597 -1.925 -4.206 1.00 0.00 C ATOM 78 CD1 ILE A 7 -2.888 -4.829 -4.740 1.00 0.00 C ATOM 0 H ILE A 7 -0.627 -4.078 -7.417 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.587 -1.477 -6.940 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.575 -3.608 -5.016 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.459 -2.995 -5.668 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.531 -4.065 -6.699 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.965 -2.469 -3.336 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.670 -1.413 -3.948 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.342 -1.193 -4.518 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.805 -5.334 -5.042 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.058 -5.534 -4.773 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.001 -4.448 -3.725 1.00 0.00 H new ATOM 90 N LYS A 8 1.581 -2.050 -6.242 1.00 0.00 N ATOM 91 CA LYS A 8 2.852 -1.413 -5.923 1.00 0.00 C ATOM 92 C LYS A 8 3.207 -0.375 -6.981 1.00 0.00 C ATOM 93 O LYS A 8 3.577 0.754 -6.659 1.00 0.00 O ATOM 94 CB LYS A 8 3.963 -2.460 -5.823 1.00 0.00 C ATOM 95 CG LYS A 8 4.163 -3.002 -4.417 1.00 0.00 C ATOM 96 CD LYS A 8 5.588 -3.488 -4.206 1.00 0.00 C ATOM 97 CE LYS A 8 5.871 -4.747 -5.009 1.00 0.00 C ATOM 98 NZ LYS A 8 7.077 -5.465 -4.511 1.00 0.00 N ATOM 0 H LYS A 8 1.652 -3.041 -6.471 1.00 0.00 H new ATOM 0 HA LYS A 8 2.753 -0.912 -4.960 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.732 -3.288 -6.493 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.898 -2.020 -6.170 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.931 -2.224 -3.689 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.467 -3.822 -4.239 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.288 -2.705 -4.497 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.753 -3.686 -3.147 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.008 -5.410 -4.960 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.012 -4.485 -6.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.235 -6.318 -5.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.906 -4.841 -4.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.933 -5.738 -3.518 1.00 0.00 H new ATOM 112 N ALA A 9 3.082 -0.762 -8.248 1.00 0.00 N ATOM 113 CA ALA A 9 3.381 0.142 -9.352 1.00 0.00 C ATOM 114 C ALA A 9 2.481 1.372 -9.294 1.00 0.00 C ATOM 115 O ALA A 9 2.932 2.500 -9.502 1.00 0.00 O ATOM 116 CB ALA A 9 3.220 -0.577 -10.683 1.00 0.00 C ATOM 0 H ALA A 9 2.777 -1.692 -8.534 1.00 0.00 H new ATOM 0 HA ALA A 9 4.416 0.471 -9.261 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.447 0.111 -11.498 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.903 -1.425 -10.723 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.194 -0.932 -10.783 1.00 0.00 H new ATOM 122 N LYS A 10 1.205 1.145 -8.998 1.00 0.00 N ATOM 123 CA LYS A 10 0.240 2.231 -8.901 1.00 0.00 C ATOM 124 C LYS A 10 0.623 3.182 -7.774 1.00 0.00 C ATOM 125 O LYS A 10 0.597 4.403 -7.941 1.00 0.00 O ATOM 126 CB LYS A 10 -1.167 1.677 -8.667 1.00 0.00 C ATOM 127 CG LYS A 10 -1.685 0.828 -9.819 1.00 0.00 C ATOM 128 CD LYS A 10 -2.972 1.394 -10.400 1.00 0.00 C ATOM 129 CE LYS A 10 -4.187 0.606 -9.938 1.00 0.00 C ATOM 130 NZ LYS A 10 -4.174 -0.790 -10.456 1.00 0.00 N ATOM 0 H LYS A 10 0.817 0.218 -8.821 1.00 0.00 H new ATOM 0 HA LYS A 10 0.246 2.782 -9.842 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.166 1.078 -7.756 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.853 2.508 -8.501 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.927 0.772 -10.600 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.860 -0.190 -9.471 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.079 2.437 -10.102 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.919 1.377 -11.489 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.215 0.589 -8.849 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.094 1.109 -10.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.994 -0.937 -11.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.298 -0.953 -10.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.221 -1.456 -9.659 1.00 0.00 H new ATOM 144 N MET A 11 0.992 2.618 -6.626 1.00 0.00 N ATOM 145 CA MET A 11 1.390 3.427 -5.483 1.00 0.00 C ATOM 146 C MET A 11 2.593 4.287 -5.842 1.00 0.00 C ATOM 147 O MET A 11 2.647 5.468 -5.505 1.00 0.00 O ATOM 148 CB MET A 11 1.729 2.533 -4.290 1.00 0.00 C ATOM 149 CG MET A 11 0.529 2.191 -3.424 1.00 0.00 C ATOM 150 SD MET A 11 0.397 0.427 -3.082 1.00 0.00 S ATOM 151 CE MET A 11 -0.080 0.457 -1.357 1.00 0.00 C ATOM 0 H MET A 11 1.023 1.611 -6.466 1.00 0.00 H new ATOM 0 HA MET A 11 0.557 4.076 -5.212 1.00 0.00 H new ATOM 0 HB2 MET A 11 2.178 1.609 -4.655 1.00 0.00 H new ATOM 0 HB3 MET A 11 2.479 3.031 -3.676 1.00 0.00 H new ATOM 0 HG2 MET A 11 0.599 2.735 -2.482 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.380 2.530 -3.921 1.00 0.00 H new ATOM 0 HE1 MET A 11 0.694 -0.022 -0.757 1.00 0.00 H new ATOM 0 HE2 MET A 11 -0.204 1.490 -1.032 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.021 -0.079 -1.230 1.00 0.00 H new ATOM 161 N GLN A 12 3.545 3.689 -6.554 1.00 0.00 N ATOM 162 CA GLN A 12 4.739 4.402 -6.985 1.00 0.00 C ATOM 163 C GLN A 12 4.347 5.577 -7.868 1.00 0.00 C ATOM 164 O GLN A 12 4.852 6.688 -7.704 1.00 0.00 O ATOM 165 CB GLN A 12 5.684 3.460 -7.737 1.00 0.00 C ATOM 166 CG GLN A 12 6.919 3.073 -6.940 1.00 0.00 C ATOM 167 CD GLN A 12 8.143 3.876 -7.334 1.00 0.00 C ATOM 168 OE1 GLN A 12 9.051 3.364 -7.989 1.00 0.00 O ATOM 169 NE2 GLN A 12 8.174 5.142 -6.934 1.00 0.00 N ATOM 0 H GLN A 12 3.510 2.712 -6.844 1.00 0.00 H new ATOM 0 HA GLN A 12 5.261 4.779 -6.106 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.140 2.556 -8.010 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.996 3.937 -8.666 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.721 3.217 -5.878 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.123 2.012 -7.085 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.399 5.525 -6.393 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.973 5.731 -7.168 1.00 0.00 H new ATOM 299 N PRO A 22 0.984 6.732 3.130 1.00 0.00 N ATOM 300 CA PRO A 22 0.700 6.706 4.569 1.00 0.00 C ATOM 301 C PRO A 22 1.848 6.113 5.380 1.00 0.00 C ATOM 302 O PRO A 22 2.186 4.939 5.231 1.00 0.00 O ATOM 303 CB PRO A 22 -0.539 5.818 4.660 1.00 0.00 C ATOM 304 CG PRO A 22 -1.238 6.022 3.361 1.00 0.00 C ATOM 305 CD PRO A 22 -0.156 6.229 2.336 1.00 0.00 C ATOM 0 HA PRO A 22 0.558 7.706 4.978 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.268 4.772 4.805 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.171 6.103 5.501 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -1.854 5.158 3.109 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.902 6.885 3.407 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.092 5.300 1.822 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.459 6.945 1.572 1.00 0.00 H new ATOM 313 N LYS A 23 2.446 6.936 6.236 1.00 0.00 N ATOM 314 CA LYS A 23 3.563 6.493 7.068 1.00 0.00 C ATOM 315 C LYS A 23 3.081 5.726 8.300 1.00 0.00 C ATOM 316 O LYS A 23 3.888 5.171 9.046 1.00 0.00 O ATOM 317 CB LYS A 23 4.444 7.678 7.494 1.00 0.00 C ATOM 318 CG LYS A 23 3.688 8.977 7.744 1.00 0.00 C ATOM 319 CD LYS A 23 2.757 8.864 8.942 1.00 0.00 C ATOM 320 CE LYS A 23 1.294 8.952 8.530 1.00 0.00 C ATOM 321 NZ LYS A 23 0.998 10.206 7.781 1.00 0.00 N ATOM 0 H LYS A 23 2.178 7.911 6.373 1.00 0.00 H new ATOM 0 HA LYS A 23 4.162 5.815 6.460 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.981 7.406 8.403 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.193 7.852 6.721 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.399 9.786 7.911 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.110 9.238 6.857 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.935 7.918 9.453 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.983 9.658 9.654 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.040 8.092 7.911 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.664 8.903 9.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.023 10.507 7.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.658 10.952 8.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.106 10.035 6.761 1.00 0.00 H new ATOM 335 N VAL A 24 1.766 5.681 8.506 1.00 0.00 N ATOM 336 CA VAL A 24 1.198 4.962 9.642 1.00 0.00 C ATOM 337 C VAL A 24 0.538 3.668 9.174 1.00 0.00 C ATOM 338 O VAL A 24 -0.430 3.698 8.418 1.00 0.00 O ATOM 339 CB VAL A 24 0.166 5.824 10.407 1.00 0.00 C ATOM 340 CG1 VAL A 24 -0.632 4.979 11.394 1.00 0.00 C ATOM 341 CG2 VAL A 24 0.860 6.971 11.128 1.00 0.00 C ATOM 0 H VAL A 24 1.078 6.132 7.903 1.00 0.00 H new ATOM 0 HA VAL A 24 2.017 4.729 10.323 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.531 6.240 9.679 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.349 5.611 11.917 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.164 4.195 10.855 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.047 4.526 12.116 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.119 7.567 11.661 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.582 6.570 11.839 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.376 7.598 10.401 1.00 0.00 H new ATOM 351 N GLU A 25 1.084 2.537 9.617 1.00 0.00 N ATOM 352 CA GLU A 25 0.568 1.215 9.238 1.00 0.00 C ATOM 353 C GLU A 25 -0.960 1.196 9.150 1.00 0.00 C ATOM 354 O GLU A 25 -1.524 0.672 8.190 1.00 0.00 O ATOM 355 CB GLU A 25 1.029 0.132 10.230 1.00 0.00 C ATOM 356 CG GLU A 25 2.216 0.525 11.097 1.00 0.00 C ATOM 357 CD GLU A 25 2.705 -0.616 11.967 1.00 0.00 C ATOM 358 OE1 GLU A 25 3.876 -1.021 11.813 1.00 0.00 O ATOM 359 OE2 GLU A 25 1.916 -1.106 12.803 1.00 0.00 O ATOM 0 H GLU A 25 1.889 2.506 10.243 1.00 0.00 H new ATOM 0 HA GLU A 25 0.974 1.000 8.250 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.192 -0.126 10.879 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.287 -0.767 9.671 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.031 0.865 10.458 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.936 1.366 11.731 1.00 0.00 H new ATOM 366 N ALA A 26 -1.627 1.759 10.154 1.00 0.00 N ATOM 367 CA ALA A 26 -3.088 1.785 10.173 1.00 0.00 C ATOM 368 C ALA A 26 -3.642 2.651 9.049 1.00 0.00 C ATOM 369 O ALA A 26 -4.651 2.310 8.426 1.00 0.00 O ATOM 370 CB ALA A 26 -3.586 2.286 11.520 1.00 0.00 C ATOM 0 H ALA A 26 -1.184 2.200 10.960 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.445 0.767 10.017 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.676 2.301 11.522 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.231 1.623 12.309 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.209 3.294 11.696 1.00 0.00 H new ATOM 376 N LYS A 27 -2.967 3.761 8.775 1.00 0.00 N ATOM 377 CA LYS A 27 -3.393 4.656 7.711 1.00 0.00 C ATOM 378 C LYS A 27 -3.118 4.011 6.361 1.00 0.00 C ATOM 379 O LYS A 27 -3.885 4.172 5.413 1.00 0.00 O ATOM 380 CB LYS A 27 -2.669 5.999 7.821 1.00 0.00 C ATOM 381 CG LYS A 27 -3.470 7.169 7.273 1.00 0.00 C ATOM 382 CD LYS A 27 -3.315 7.294 5.765 1.00 0.00 C ATOM 383 CE LYS A 27 -4.503 8.006 5.138 1.00 0.00 C ATOM 384 NZ LYS A 27 -4.157 9.389 4.709 1.00 0.00 N ATOM 0 H LYS A 27 -2.128 4.060 9.272 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.463 4.839 7.806 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.432 6.190 8.868 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.721 5.936 7.286 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.523 7.038 7.522 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.142 8.092 7.751 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.400 7.841 5.537 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.211 6.302 5.326 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.855 7.436 4.278 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.324 8.043 5.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.993 9.841 4.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.845 9.940 5.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.391 9.353 4.007 1.00 0.00 H new ATOM 398 N PHE A 28 -2.027 3.255 6.296 1.00 0.00 N ATOM 399 CA PHE A 28 -1.654 2.552 5.081 1.00 0.00 C ATOM 400 C PHE A 28 -2.636 1.420 4.815 1.00 0.00 C ATOM 401 O PHE A 28 -3.085 1.226 3.689 1.00 0.00 O ATOM 402 CB PHE A 28 -0.230 2.001 5.195 1.00 0.00 C ATOM 403 CG PHE A 28 0.209 1.217 3.990 1.00 0.00 C ATOM 404 CD1 PHE A 28 0.714 1.863 2.873 1.00 0.00 C ATOM 405 CD2 PHE A 28 0.118 -0.165 3.976 1.00 0.00 C ATOM 406 CE1 PHE A 28 1.119 1.144 1.764 1.00 0.00 C ATOM 407 CE2 PHE A 28 0.521 -0.889 2.871 1.00 0.00 C ATOM 408 CZ PHE A 28 1.023 -0.233 1.763 1.00 0.00 C ATOM 0 H PHE A 28 -1.385 3.115 7.076 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.686 3.254 4.247 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.460 2.830 5.350 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.165 1.363 6.077 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.792 2.940 2.869 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -0.273 -0.683 4.840 1.00 0.00 H new ATOM 0 HE1 PHE A 28 1.510 1.659 0.899 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.444 -1.966 2.873 1.00 0.00 H new ATOM 0 HZ PHE A 28 1.340 -0.797 0.898 1.00 0.00 H new ATOM 418 N ILE A 29 -2.971 0.677 5.867 1.00 0.00 N ATOM 419 CA ILE A 29 -3.907 -0.431 5.746 1.00 0.00 C ATOM 420 C ILE A 29 -5.272 0.074 5.291 1.00 0.00 C ATOM 421 O ILE A 29 -5.909 -0.525 4.423 1.00 0.00 O ATOM 422 CB ILE A 29 -4.062 -1.186 7.086 1.00 0.00 C ATOM 423 CG1 ILE A 29 -2.717 -1.764 7.530 1.00 0.00 C ATOM 424 CG2 ILE A 29 -5.100 -2.294 6.962 1.00 0.00 C ATOM 425 CD1 ILE A 29 -2.507 -1.724 9.028 1.00 0.00 C ATOM 0 H ILE A 29 -2.608 0.824 6.809 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.505 -1.120 5.003 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.404 -0.478 7.841 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.644 -2.797 7.188 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.914 -1.210 7.044 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.194 -2.813 7.916 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.062 -1.862 6.688 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.787 -3.001 6.193 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.533 -2.150 9.270 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.548 -0.691 9.374 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.289 -2.302 9.521 1.00 0.00 H new ATOM 437 N ASN A 30 -5.709 1.188 5.871 1.00 0.00 N ATOM 438 CA ASN A 30 -6.992 1.781 5.510 1.00 0.00 C ATOM 439 C ASN A 30 -6.946 2.339 4.090 1.00 0.00 C ATOM 440 O ASN A 30 -7.920 2.252 3.343 1.00 0.00 O ATOM 441 CB ASN A 30 -7.362 2.890 6.496 1.00 0.00 C ATOM 442 CG ASN A 30 -7.851 2.344 7.823 1.00 0.00 C ATOM 443 OD1 ASN A 30 -7.350 1.332 8.314 1.00 0.00 O ATOM 444 ND2 ASN A 30 -8.836 3.012 8.412 1.00 0.00 N ATOM 0 H ASN A 30 -5.195 1.697 6.591 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.753 1.002 5.553 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.493 3.526 6.666 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -8.137 3.519 6.057 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -9.206 2.691 9.307 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.222 3.846 7.970 1.00 0.00 H new ATOM 451 N TYR A 31 -5.805 2.919 3.733 1.00 0.00 N ATOM 452 CA TYR A 31 -5.614 3.505 2.411 1.00 0.00 C ATOM 453 C TYR A 31 -5.585 2.428 1.323 1.00 0.00 C ATOM 454 O TYR A 31 -6.296 2.526 0.323 1.00 0.00 O ATOM 455 CB TYR A 31 -4.320 4.336 2.402 1.00 0.00 C ATOM 456 CG TYR A 31 -3.498 4.228 1.134 1.00 0.00 C ATOM 457 CD1 TYR A 31 -3.981 4.712 -0.075 1.00 0.00 C ATOM 458 CD2 TYR A 31 -2.236 3.647 1.153 1.00 0.00 C ATOM 459 CE1 TYR A 31 -3.228 4.620 -1.230 1.00 0.00 C ATOM 460 CE2 TYR A 31 -1.478 3.550 0.004 1.00 0.00 C ATOM 461 CZ TYR A 31 -1.978 4.038 -1.186 1.00 0.00 C ATOM 462 OH TYR A 31 -1.227 3.948 -2.334 1.00 0.00 O ATOM 0 H TYR A 31 -4.993 2.996 4.346 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.458 4.159 2.191 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.577 5.383 2.562 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.702 4.027 3.245 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.960 5.167 -0.113 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.842 3.265 2.083 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.616 5.002 -2.163 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.499 3.095 0.036 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.414 4.486 -2.236 1.00 0.00 H new ATOM 472 N VAL A 32 -4.756 1.409 1.522 1.00 0.00 N ATOM 473 CA VAL A 32 -4.632 0.324 0.555 1.00 0.00 C ATOM 474 C VAL A 32 -5.932 -0.461 0.433 1.00 0.00 C ATOM 475 O VAL A 32 -6.379 -0.774 -0.670 1.00 0.00 O ATOM 476 CB VAL A 32 -3.502 -0.651 0.940 1.00 0.00 C ATOM 477 CG1 VAL A 32 -3.198 -1.598 -0.211 1.00 0.00 C ATOM 478 CG2 VAL A 32 -2.252 0.110 1.360 1.00 0.00 C ATOM 0 H VAL A 32 -4.160 1.312 2.344 1.00 0.00 H new ATOM 0 HA VAL A 32 -4.396 0.789 -0.402 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.837 -1.245 1.791 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.398 -2.279 0.080 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.092 -2.172 -0.456 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.886 -1.023 -1.083 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.468 -0.598 1.627 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.911 0.734 0.534 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.481 0.740 2.220 1.00 0.00 H new ATOM 488 N LYS A 33 -6.532 -0.782 1.573 1.00 0.00 N ATOM 489 CA LYS A 33 -7.780 -1.536 1.591 1.00 0.00 C ATOM 490 C LYS A 33 -8.882 -0.791 0.845 1.00 0.00 C ATOM 491 O LYS A 33 -9.743 -1.401 0.217 1.00 0.00 O ATOM 492 CB LYS A 33 -8.218 -1.807 3.031 1.00 0.00 C ATOM 493 CG LYS A 33 -7.579 -3.046 3.638 1.00 0.00 C ATOM 494 CD LYS A 33 -7.565 -2.979 5.157 1.00 0.00 C ATOM 495 CE LYS A 33 -8.914 -3.360 5.745 1.00 0.00 C ATOM 496 NZ LYS A 33 -8.769 -4.195 6.969 1.00 0.00 N ATOM 0 H LYS A 33 -6.176 -0.533 2.496 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.604 -2.486 1.086 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.970 -0.942 3.646 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -9.302 -1.917 3.058 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.126 -3.933 3.317 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.559 -3.149 3.268 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.796 -3.648 5.544 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.300 -1.971 5.475 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.473 -2.456 5.986 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.494 -3.905 5.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.711 -4.434 7.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -8.257 -5.069 6.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.237 -3.666 7.689 1.00 0.00 H new ATOM 510 N ASN A 34 -8.857 0.532 0.926 1.00 0.00 N ATOM 511 CA ASN A 34 -9.861 1.354 0.263 1.00 0.00 C ATOM 512 C ASN A 34 -9.579 1.500 -1.233 1.00 0.00 C ATOM 513 O ASN A 34 -10.490 1.405 -2.056 1.00 0.00 O ATOM 514 CB ASN A 34 -9.921 2.737 0.914 1.00 0.00 C ATOM 515 CG ASN A 34 -11.215 3.464 0.607 1.00 0.00 C ATOM 516 OD1 ASN A 34 -11.218 4.490 -0.074 1.00 0.00 O ATOM 517 ND2 ASN A 34 -12.325 2.936 1.110 1.00 0.00 N ATOM 0 H ASN A 34 -8.154 1.059 1.443 1.00 0.00 H new ATOM 0 HA ASN A 34 -10.822 0.852 0.375 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -9.813 2.632 1.994 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.079 3.336 0.566 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -13.226 3.382 0.937 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -12.277 2.084 1.669 1.00 0.00 H new ATOM 524 N CYS A 35 -8.322 1.765 -1.574 1.00 0.00 N ATOM 525 CA CYS A 35 -7.930 1.966 -2.967 1.00 0.00 C ATOM 526 C CYS A 35 -7.734 0.656 -3.736 1.00 0.00 C ATOM 527 O CYS A 35 -8.129 0.555 -4.897 1.00 0.00 O ATOM 528 CB CYS A 35 -6.644 2.791 -3.031 1.00 0.00 C ATOM 529 SG CYS A 35 -6.871 4.543 -2.647 1.00 0.00 S ATOM 0 H CYS A 35 -7.556 1.846 -0.905 1.00 0.00 H new ATOM 0 HA CYS A 35 -8.752 2.498 -3.447 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.919 2.369 -2.335 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.217 2.701 -4.030 1.00 0.00 H new ATOM 0 HG CYS A 35 -5.955 4.925 -1.807 1.00 0.00 H new ATOM 535 N PHE A 36 -7.098 -0.330 -3.110 1.00 0.00 N ATOM 536 CA PHE A 36 -6.834 -1.602 -3.786 1.00 0.00 C ATOM 537 C PHE A 36 -7.656 -2.760 -3.220 1.00 0.00 C ATOM 538 O PHE A 36 -7.521 -3.896 -3.672 1.00 0.00 O ATOM 539 CB PHE A 36 -5.345 -1.937 -3.699 1.00 0.00 C ATOM 540 CG PHE A 36 -4.452 -0.801 -4.111 1.00 0.00 C ATOM 541 CD1 PHE A 36 -3.868 0.017 -3.158 1.00 0.00 C ATOM 542 CD2 PHE A 36 -4.198 -0.553 -5.450 1.00 0.00 C ATOM 543 CE1 PHE A 36 -3.047 1.064 -3.533 1.00 0.00 C ATOM 544 CE2 PHE A 36 -3.378 0.493 -5.831 1.00 0.00 C ATOM 545 CZ PHE A 36 -2.802 1.302 -4.871 1.00 0.00 C ATOM 0 H PHE A 36 -6.759 -0.278 -2.149 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.134 -1.476 -4.826 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.104 -2.226 -2.676 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.137 -2.800 -4.331 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.056 -0.165 -2.110 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.645 -1.183 -6.204 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.598 1.695 -2.780 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.188 0.677 -6.878 1.00 0.00 H new ATOM 0 HZ PHE A 36 -2.161 2.119 -5.166 1.00 0.00 H new ATOM 555 N ARG A 37 -8.508 -2.482 -2.240 1.00 0.00 N ATOM 556 CA ARG A 37 -9.335 -3.527 -1.645 1.00 0.00 C ATOM 557 C ARG A 37 -8.476 -4.637 -1.039 1.00 0.00 C ATOM 558 O ARG A 37 -8.952 -5.751 -0.822 1.00 0.00 O ATOM 559 CB ARG A 37 -10.279 -4.113 -2.698 1.00 0.00 C ATOM 560 CG ARG A 37 -11.734 -4.145 -2.258 1.00 0.00 C ATOM 561 CD ARG A 37 -12.165 -5.547 -1.856 1.00 0.00 C ATOM 562 NE ARG A 37 -12.458 -6.383 -3.017 1.00 0.00 N ATOM 563 CZ ARG A 37 -12.527 -7.712 -2.975 1.00 0.00 C ATOM 564 NH1 ARG A 37 -12.326 -8.358 -1.833 1.00 0.00 N ATOM 565 NH2 ARG A 37 -12.799 -8.397 -4.077 1.00 0.00 N ATOM 0 H ARG A 37 -8.644 -1.552 -1.843 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.921 -3.077 -0.844 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.197 -3.527 -3.614 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -9.958 -5.127 -2.938 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -11.876 -3.465 -1.418 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -12.368 -3.787 -3.069 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -11.377 -6.013 -1.263 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -13.049 -5.487 -1.220 1.00 0.00 H new ATOM 0 HE ARG A 37 -12.619 -5.922 -3.912 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -12.117 -7.836 -0.982 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -12.380 -9.376 -1.807 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -12.955 -7.906 -4.957 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -12.852 -9.415 -4.045 1.00 0.00 H new ATOM 579 N MET A 38 -7.210 -4.329 -0.764 1.00 0.00 N ATOM 580 CA MET A 38 -6.299 -5.307 -0.181 1.00 0.00 C ATOM 581 C MET A 38 -6.681 -5.596 1.268 1.00 0.00 C ATOM 582 O MET A 38 -6.084 -5.056 2.198 1.00 0.00 O ATOM 583 CB MET A 38 -4.854 -4.803 -0.257 1.00 0.00 C ATOM 584 CG MET A 38 -4.275 -4.830 -1.662 1.00 0.00 C ATOM 585 SD MET A 38 -3.782 -6.486 -2.177 1.00 0.00 S ATOM 586 CE MET A 38 -5.169 -6.946 -3.212 1.00 0.00 C ATOM 0 H MET A 38 -6.795 -3.413 -0.935 1.00 0.00 H new ATOM 0 HA MET A 38 -6.377 -6.232 -0.752 1.00 0.00 H new ATOM 0 HB2 MET A 38 -4.813 -3.783 0.125 1.00 0.00 H new ATOM 0 HB3 MET A 38 -4.230 -5.413 0.396 1.00 0.00 H new ATOM 0 HG2 MET A 38 -5.013 -4.440 -2.363 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.411 -4.167 -1.708 1.00 0.00 H new ATOM 0 HE1 MET A 38 -4.805 -7.466 -4.098 1.00 0.00 H new ATOM 0 HE2 MET A 38 -5.837 -7.603 -2.655 1.00 0.00 H new ATOM 0 HE3 MET A 38 -5.710 -6.050 -3.514 1.00 0.00 H new ATOM 596 N THR A 39 -7.688 -6.446 1.449 1.00 0.00 N ATOM 597 CA THR A 39 -8.160 -6.802 2.783 1.00 0.00 C ATOM 598 C THR A 39 -7.442 -8.037 3.328 1.00 0.00 C ATOM 599 O THR A 39 -7.749 -8.506 4.424 1.00 0.00 O ATOM 600 CB THR A 39 -9.669 -7.050 2.759 1.00 0.00 C ATOM 601 OG1 THR A 39 -10.322 -6.087 1.951 1.00 0.00 O ATOM 602 CG2 THR A 39 -10.304 -7.004 4.131 1.00 0.00 C ATOM 0 H THR A 39 -8.193 -6.901 0.688 1.00 0.00 H new ATOM 0 HA THR A 39 -7.937 -5.965 3.444 1.00 0.00 H new ATOM 0 HB THR A 39 -9.791 -8.054 2.353 1.00 0.00 H new ATOM 0 HG1 THR A 39 -11.286 -6.263 1.947 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.375 -7.188 4.043 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.856 -7.769 4.765 1.00 0.00 H new ATOM 0 HG23 THR A 39 -10.140 -6.022 4.575 1.00 0.00 H new ATOM 610 N ASP A 40 -6.483 -8.558 2.567 1.00 0.00 N ATOM 611 CA ASP A 40 -5.730 -9.733 2.993 1.00 0.00 C ATOM 612 C ASP A 40 -4.550 -9.321 3.867 1.00 0.00 C ATOM 613 O ASP A 40 -3.755 -8.466 3.483 1.00 0.00 O ATOM 614 CB ASP A 40 -5.231 -10.516 1.777 1.00 0.00 C ATOM 615 CG ASP A 40 -6.204 -11.596 1.346 1.00 0.00 C ATOM 616 OD1 ASP A 40 -7.397 -11.277 1.152 1.00 0.00 O ATOM 617 OD2 ASP A 40 -5.774 -12.759 1.201 1.00 0.00 O ATOM 0 H ASP A 40 -6.210 -8.187 1.657 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.393 -10.373 3.576 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.066 -9.828 0.948 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.268 -10.970 2.011 1.00 0.00 H new ATOM 622 N GLN A 41 -4.445 -9.926 5.046 1.00 0.00 N ATOM 623 CA GLN A 41 -3.362 -9.605 5.969 1.00 0.00 C ATOM 624 C GLN A 41 -2.001 -9.828 5.316 1.00 0.00 C ATOM 625 O GLN A 41 -1.045 -9.103 5.591 1.00 0.00 O ATOM 626 CB GLN A 41 -3.476 -10.454 7.236 1.00 0.00 C ATOM 627 CG GLN A 41 -4.615 -10.033 8.150 1.00 0.00 C ATOM 628 CD GLN A 41 -4.143 -9.669 9.544 1.00 0.00 C ATOM 629 OE1 GLN A 41 -3.996 -10.533 10.408 1.00 0.00 O ATOM 630 NE2 GLN A 41 -3.902 -8.383 9.769 1.00 0.00 N ATOM 0 H GLN A 41 -5.093 -10.638 5.384 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.448 -8.551 6.235 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.615 -11.497 6.953 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.538 -10.396 7.788 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -5.131 -9.179 7.711 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -5.340 -10.844 8.217 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -4.037 -7.701 9.023 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -3.581 -8.077 10.688 1.00 0.00 H new ATOM 639 N GLU A 42 -1.922 -10.829 4.446 1.00 0.00 N ATOM 640 CA GLU A 42 -0.677 -11.135 3.751 1.00 0.00 C ATOM 641 C GLU A 42 -0.327 -10.033 2.757 1.00 0.00 C ATOM 642 O GLU A 42 0.813 -9.571 2.701 1.00 0.00 O ATOM 643 CB GLU A 42 -0.786 -12.480 3.030 1.00 0.00 C ATOM 644 CG GLU A 42 0.400 -13.399 3.272 1.00 0.00 C ATOM 645 CD GLU A 42 0.826 -14.144 2.022 1.00 0.00 C ATOM 646 OE1 GLU A 42 0.727 -15.389 2.010 1.00 0.00 O ATOM 647 OE2 GLU A 42 1.257 -13.482 1.055 1.00 0.00 O ATOM 0 H GLU A 42 -2.702 -11.440 4.206 1.00 0.00 H new ATOM 0 HA GLU A 42 0.120 -11.196 4.492 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.697 -12.983 3.354 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.884 -12.302 1.959 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.240 -12.812 3.644 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.144 -14.119 4.050 1.00 0.00 H new ATOM 654 N ALA A 43 -1.319 -9.614 1.978 1.00 0.00 N ATOM 655 CA ALA A 43 -1.120 -8.564 0.989 1.00 0.00 C ATOM 656 C ALA A 43 -0.839 -7.230 1.667 1.00 0.00 C ATOM 657 O ALA A 43 0.059 -6.493 1.262 1.00 0.00 O ATOM 658 CB ALA A 43 -2.338 -8.454 0.083 1.00 0.00 C ATOM 0 H ALA A 43 -2.268 -9.986 2.013 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.255 -8.825 0.380 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.175 -7.665 -0.651 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.496 -9.402 -0.432 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.217 -8.216 0.682 1.00 0.00 H new ATOM 664 N ILE A 44 -1.609 -6.931 2.707 1.00 0.00 N ATOM 665 CA ILE A 44 -1.441 -5.691 3.451 1.00 0.00 C ATOM 666 C ILE A 44 -0.101 -5.673 4.176 1.00 0.00 C ATOM 667 O ILE A 44 0.578 -4.648 4.221 1.00 0.00 O ATOM 668 CB ILE A 44 -2.574 -5.488 4.475 1.00 0.00 C ATOM 669 CG1 ILE A 44 -3.937 -5.624 3.794 1.00 0.00 C ATOM 670 CG2 ILE A 44 -2.447 -4.129 5.146 1.00 0.00 C ATOM 671 CD1 ILE A 44 -5.020 -6.153 4.709 1.00 0.00 C ATOM 0 H ILE A 44 -2.357 -7.532 3.054 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.474 -4.877 2.727 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.491 -6.259 5.241 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -4.241 -4.650 3.410 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -3.841 -6.289 2.936 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -3.255 -4.002 5.866 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.488 -4.066 5.661 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -2.506 -3.344 4.392 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.959 -6.223 4.159 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -4.738 -7.141 5.073 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -5.145 -5.476 5.554 1.00 0.00 H new ATOM 683 N GLN A 45 0.278 -6.817 4.738 1.00 0.00 N ATOM 684 CA GLN A 45 1.543 -6.929 5.452 1.00 0.00 C ATOM 685 C GLN A 45 2.708 -6.712 4.496 1.00 0.00 C ATOM 686 O GLN A 45 3.649 -5.980 4.803 1.00 0.00 O ATOM 687 CB GLN A 45 1.659 -8.298 6.124 1.00 0.00 C ATOM 688 CG GLN A 45 2.879 -8.435 7.020 1.00 0.00 C ATOM 689 CD GLN A 45 2.541 -8.287 8.491 1.00 0.00 C ATOM 690 OE1 GLN A 45 3.059 -9.018 9.335 1.00 0.00 O ATOM 691 NE2 GLN A 45 1.668 -7.337 8.806 1.00 0.00 N ATOM 0 H GLN A 45 -0.271 -7.676 4.712 1.00 0.00 H new ATOM 0 HA GLN A 45 1.574 -6.160 6.224 1.00 0.00 H new ATOM 0 HB2 GLN A 45 0.762 -8.480 6.716 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.695 -9.069 5.355 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.340 -9.408 6.853 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.616 -7.681 6.742 1.00 0.00 H new ATOM 0 HE21 GLN A 45 1.263 -6.754 8.074 1.00 0.00 H new ATOM 0 HE22 GLN A 45 1.403 -7.191 9.780 1.00 0.00 H new ATOM 700 N ASP A 46 2.632 -7.343 3.329 1.00 0.00 N ATOM 701 CA ASP A 46 3.675 -7.206 2.322 1.00 0.00 C ATOM 702 C ASP A 46 3.657 -5.797 1.739 1.00 0.00 C ATOM 703 O ASP A 46 4.706 -5.191 1.513 1.00 0.00 O ATOM 704 CB ASP A 46 3.484 -8.240 1.210 1.00 0.00 C ATOM 705 CG ASP A 46 4.783 -8.922 0.827 1.00 0.00 C ATOM 706 OD1 ASP A 46 5.651 -9.086 1.710 1.00 0.00 O ATOM 707 OD2 ASP A 46 4.932 -9.294 -0.356 1.00 0.00 O ATOM 0 H ASP A 46 1.860 -7.953 3.059 1.00 0.00 H new ATOM 0 HA ASP A 46 4.641 -7.381 2.795 1.00 0.00 H new ATOM 0 HB2 ASP A 46 2.764 -8.991 1.536 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.060 -7.752 0.332 1.00 0.00 H new ATOM 712 N LEU A 47 2.454 -5.277 1.510 1.00 0.00 N ATOM 713 CA LEU A 47 2.298 -3.936 0.966 1.00 0.00 C ATOM 714 C LEU A 47 2.828 -2.906 1.954 1.00 0.00 C ATOM 715 O LEU A 47 3.448 -1.911 1.567 1.00 0.00 O ATOM 716 CB LEU A 47 0.818 -3.661 0.671 1.00 0.00 C ATOM 717 CG LEU A 47 0.376 -3.889 -0.777 1.00 0.00 C ATOM 718 CD1 LEU A 47 0.657 -2.651 -1.613 1.00 0.00 C ATOM 719 CD2 LEU A 47 1.070 -5.107 -1.373 1.00 0.00 C ATOM 0 H LEU A 47 1.577 -5.764 1.693 1.00 0.00 H new ATOM 0 HA LEU A 47 2.867 -3.863 0.039 1.00 0.00 H new ATOM 0 HB2 LEU A 47 0.213 -4.294 1.320 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.599 -2.628 0.940 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.697 -4.078 -0.782 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.338 -2.826 -2.641 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.109 -1.803 -1.202 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.725 -2.435 -1.596 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.739 -5.247 -2.402 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.149 -4.955 -1.357 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.819 -5.991 -0.787 1.00 0.00 H new ATOM 731 N TRP A 48 2.602 -3.165 3.237 1.00 0.00 N ATOM 732 CA TRP A 48 3.077 -2.271 4.276 1.00 0.00 C ATOM 733 C TRP A 48 4.591 -2.357 4.376 1.00 0.00 C ATOM 734 O TRP A 48 5.275 -1.345 4.525 1.00 0.00 O ATOM 735 CB TRP A 48 2.430 -2.601 5.622 1.00 0.00 C ATOM 736 CG TRP A 48 2.837 -1.661 6.717 1.00 0.00 C ATOM 737 CD1 TRP A 48 3.163 -1.991 8.000 1.00 0.00 C ATOM 738 CD2 TRP A 48 2.964 -0.234 6.624 1.00 0.00 C ATOM 739 NE1 TRP A 48 3.487 -0.860 8.711 1.00 0.00 N ATOM 740 CE2 TRP A 48 3.373 0.230 7.888 1.00 0.00 C ATOM 741 CE3 TRP A 48 2.774 0.697 5.596 1.00 0.00 C ATOM 742 CZ2 TRP A 48 3.594 1.580 8.150 1.00 0.00 C ATOM 743 CZ3 TRP A 48 2.995 2.034 5.857 1.00 0.00 C ATOM 744 CH2 TRP A 48 3.402 2.466 7.125 1.00 0.00 C ATOM 0 H TRP A 48 2.096 -3.983 3.577 1.00 0.00 H new ATOM 0 HA TRP A 48 2.795 -1.252 4.013 1.00 0.00 H new ATOM 0 HB2 TRP A 48 1.346 -2.575 5.513 1.00 0.00 H new ATOM 0 HB3 TRP A 48 2.697 -3.619 5.907 1.00 0.00 H new ATOM 0 HD1 TRP A 48 3.166 -2.995 8.399 1.00 0.00 H new ATOM 0 HE1 TRP A 48 3.767 -0.836 9.692 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.460 0.374 4.615 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 3.906 1.916 9.128 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.852 2.759 5.070 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.568 3.519 7.298 1.00 0.00 H new ATOM 755 N GLN A 49 5.111 -3.577 4.268 1.00 0.00 N ATOM 756 CA GLN A 49 6.548 -3.797 4.319 1.00 0.00 C ATOM 757 C GLN A 49 7.216 -3.046 3.176 1.00 0.00 C ATOM 758 O GLN A 49 8.307 -2.496 3.328 1.00 0.00 O ATOM 759 CB GLN A 49 6.868 -5.290 4.226 1.00 0.00 C ATOM 760 CG GLN A 49 6.813 -6.009 5.565 1.00 0.00 C ATOM 761 CD GLN A 49 8.115 -6.704 5.910 1.00 0.00 C ATOM 762 OE1 GLN A 49 9.037 -6.090 6.447 1.00 0.00 O ATOM 763 NE2 GLN A 49 8.198 -7.993 5.601 1.00 0.00 N ATOM 0 H GLN A 49 4.557 -4.425 4.145 1.00 0.00 H new ATOM 0 HA GLN A 49 6.930 -3.425 5.270 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.164 -5.762 3.540 1.00 0.00 H new ATOM 0 HB3 GLN A 49 7.862 -5.414 3.797 1.00 0.00 H new ATOM 0 HG2 GLN A 49 6.571 -5.291 6.348 1.00 0.00 H new ATOM 0 HG3 GLN A 49 6.008 -6.744 5.545 1.00 0.00 H new ATOM 0 HE21 GLN A 49 7.409 -8.463 5.156 1.00 0.00 H new ATOM 0 HE22 GLN A 49 9.050 -8.513 5.808 1.00 0.00 H new ATOM 772 N TRP A 50 6.536 -3.015 2.032 1.00 0.00 N ATOM 773 CA TRP A 50 7.044 -2.316 0.862 1.00 0.00 C ATOM 774 C TRP A 50 7.053 -0.813 1.116 1.00 0.00 C ATOM 775 O TRP A 50 8.026 -0.127 0.804 1.00 0.00 O ATOM 776 CB TRP A 50 6.189 -2.640 -0.367 1.00 0.00 C ATOM 777 CG TRP A 50 6.612 -1.904 -1.602 1.00 0.00 C ATOM 778 CD1 TRP A 50 7.798 -2.030 -2.268 1.00 0.00 C ATOM 779 CD2 TRP A 50 5.851 -0.925 -2.320 1.00 0.00 C ATOM 780 NE1 TRP A 50 7.821 -1.190 -3.355 1.00 0.00 N ATOM 781 CE2 TRP A 50 6.637 -0.502 -3.409 1.00 0.00 C ATOM 782 CE3 TRP A 50 4.581 -0.367 -2.148 1.00 0.00 C ATOM 783 CZ2 TRP A 50 6.194 0.454 -4.320 1.00 0.00 C ATOM 784 CZ3 TRP A 50 4.143 0.582 -3.053 1.00 0.00 C ATOM 785 CH2 TRP A 50 4.947 0.983 -4.127 1.00 0.00 C ATOM 0 H TRP A 50 5.632 -3.467 1.894 1.00 0.00 H new ATOM 0 HA TRP A 50 8.064 -2.649 0.671 1.00 0.00 H new ATOM 0 HB2 TRP A 50 6.235 -3.712 -0.559 1.00 0.00 H new ATOM 0 HB3 TRP A 50 5.148 -2.400 -0.149 1.00 0.00 H new ATOM 0 HD1 TRP A 50 8.601 -2.693 -1.982 1.00 0.00 H new ATOM 0 HE1 TRP A 50 8.593 -1.094 -4.014 1.00 0.00 H new ATOM 0 HE3 TRP A 50 3.954 -0.672 -1.323 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 6.812 0.766 -5.149 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 3.164 1.021 -2.929 1.00 0.00 H new ATOM 0 HH2 TRP A 50 4.575 1.725 -4.818 1.00 0.00 H new ATOM 796 N ARG A 51 5.965 -0.307 1.695 1.00 0.00 N ATOM 797 CA ARG A 51 5.859 1.118 2.001 1.00 0.00 C ATOM 798 C ARG A 51 6.926 1.533 3.010 1.00 0.00 C ATOM 799 O ARG A 51 7.450 2.645 2.955 1.00 0.00 O ATOM 800 CB ARG A 51 4.474 1.450 2.561 1.00 0.00 C ATOM 801 CG ARG A 51 3.980 2.835 2.176 1.00 0.00 C ATOM 802 CD ARG A 51 4.395 3.880 3.200 1.00 0.00 C ATOM 803 NE ARG A 51 5.337 4.849 2.644 1.00 0.00 N ATOM 804 CZ ARG A 51 6.126 5.625 3.384 1.00 0.00 C ATOM 805 NH1 ARG A 51 6.093 5.546 4.709 1.00 0.00 N ATOM 806 NH2 ARG A 51 6.952 6.481 2.798 1.00 0.00 N ATOM 0 H ARG A 51 5.149 -0.859 1.960 1.00 0.00 H new ATOM 0 HA ARG A 51 6.010 1.670 1.073 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.760 0.707 2.207 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.502 1.372 3.648 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.377 3.105 1.198 1.00 0.00 H new ATOM 0 HG3 ARG A 51 2.894 2.823 2.087 1.00 0.00 H new ATOM 0 HD2 ARG A 51 3.510 4.402 3.564 1.00 0.00 H new ATOM 0 HD3 ARG A 51 4.849 3.385 4.059 1.00 0.00 H new ATOM 0 HE ARG A 51 5.393 4.936 1.629 1.00 0.00 H new ATOM 0 HH11 ARG A 51 5.461 4.888 5.165 1.00 0.00 H new ATOM 0 HH12 ARG A 51 6.700 6.143 5.271 1.00 0.00 H new ATOM 0 HH21 ARG A 51 6.983 6.545 1.780 1.00 0.00 H new ATOM 0 HH22 ARG A 51 7.557 7.076 3.365 1.00 0.00 H new ATOM 820 N LYS A 52 7.240 0.627 3.929 1.00 0.00 N ATOM 821 CA LYS A 52 8.243 0.889 4.955 1.00 0.00 C ATOM 822 C LYS A 52 9.635 0.934 4.343 1.00 0.00 C ATOM 823 O LYS A 52 10.514 1.652 4.820 1.00 0.00 O ATOM 824 CB LYS A 52 8.185 -0.185 6.043 1.00 0.00 C ATOM 825 CG LYS A 52 6.955 -0.084 6.932 1.00 0.00 C ATOM 826 CD LYS A 52 7.289 -0.390 8.383 1.00 0.00 C ATOM 827 CE LYS A 52 7.046 -1.854 8.713 1.00 0.00 C ATOM 828 NZ LYS A 52 6.537 -2.034 10.101 1.00 0.00 N ATOM 0 H LYS A 52 6.813 -0.298 3.985 1.00 0.00 H new ATOM 0 HA LYS A 52 8.027 1.859 5.404 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.204 -1.168 5.573 1.00 0.00 H new ATOM 0 HB3 LYS A 52 9.078 -0.111 6.663 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.533 0.918 6.858 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.192 -0.778 6.579 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.332 -0.140 8.578 1.00 0.00 H new ATOM 0 HD3 LYS A 52 6.683 0.237 9.037 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.328 -2.271 8.006 1.00 0.00 H new ATOM 0 HE3 LYS A 52 7.974 -2.412 8.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.384 -3.046 10.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 7.233 -1.659 10.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 5.638 -1.523 10.210 1.00 0.00 H new ATOM 842 N SER A 53 9.823 0.170 3.275 1.00 0.00 N ATOM 843 CA SER A 53 11.101 0.127 2.580 1.00 0.00 C ATOM 844 C SER A 53 11.105 1.105 1.409 1.00 0.00 C ATOM 845 O SER A 53 12.157 1.413 0.849 1.00 0.00 O ATOM 846 CB SER A 53 11.388 -1.290 2.080 1.00 0.00 C ATOM 847 OG SER A 53 12.652 -1.359 1.443 1.00 0.00 O ATOM 0 H SER A 53 9.104 -0.430 2.871 1.00 0.00 H new ATOM 0 HA SER A 53 11.883 0.418 3.281 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.361 -1.987 2.917 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.609 -1.598 1.383 1.00 0.00 H new ATOM 0 HG SER A 53 12.844 -0.504 1.003 1.00 0.00 H new ATOM 853 N LEU A 54 9.920 1.594 1.044 1.00 0.00 N ATOM 854 CA LEU A 54 9.792 2.538 -0.060 1.00 0.00 C ATOM 855 C LEU A 54 10.418 3.882 0.298 1.00 0.00 C ATOM 856 O LEU A 54 9.786 4.645 1.059 1.00 0.00 O ATOM 857 CB LEU A 54 8.319 2.727 -0.431 1.00 0.00 C ATOM 858 CG LEU A 54 8.016 2.662 -1.929 1.00 0.00 C ATOM 859 CD1 LEU A 54 6.515 2.626 -2.170 1.00 0.00 C ATOM 860 CD2 LEU A 54 8.646 3.844 -2.651 1.00 0.00 C ATOM 861 OXT LEU A 54 11.535 4.162 -0.185 1.00 0.00 O ATOM 0 H LEU A 54 9.039 1.351 1.497 1.00 0.00 H new ATOM 0 HA LEU A 54 10.324 2.129 -0.919 1.00 0.00 H new ATOM 0 HB2 LEU A 54 7.731 1.962 0.077 1.00 0.00 H new ATOM 0 HB3 LEU A 54 7.985 3.692 -0.050 1.00 0.00 H new ATOM 0 HG LEU A 54 8.448 1.745 -2.328 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.320 2.580 -3.241 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.090 1.747 -1.685 1.00 0.00 H new ATOM 0 HD13 LEU A 54 6.058 3.525 -1.756 1.00 0.00 H new ATOM 0 HD21 LEU A 54 8.421 3.782 -3.716 1.00 0.00 H new ATOM 0 HD22 LEU A 54 8.243 4.773 -2.248 1.00 0.00 H new ATOM 0 HD23 LEU A 54 9.726 3.825 -2.507 1.00 0.00 H new