USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 308 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 28 SER OG : rot -140:sc= 1.88 USER MOD Set 1.2: A 30 HIS : no HD1:sc= -8.24! C(o=-6.4!,f=-13!) USER MOD Set 2.1: A 21 THR OG1 : rot -75:sc= 0.185 USER MOD Set 2.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 69:sc= 0.977 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -1.38 X(o=-1.4,f=-1.4) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 164:sc= 0.103 (180deg=-0.337) USER MOD Single : A 20 THR OG1 : rot 99:sc= 0.355 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -49:sc= -0.6 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 35:sc= 0.459 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 160:sc= -0.153 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -19.860 -6.883 -1.176 1.00 0.00 N ATOM 2 CA ALA A 1 -20.337 -6.885 0.232 1.00 0.00 C ATOM 3 C ALA A 1 -19.308 -7.524 1.157 1.00 0.00 C ATOM 4 O ALA A 1 -19.432 -8.691 1.529 1.00 0.00 O ATOM 5 CB ALA A 1 -21.666 -7.618 0.336 1.00 0.00 C ATOM 0 H1 ALA A 1 -20.579 -6.443 -1.785 1.00 0.00 H new ATOM 0 H2 ALA A 1 -18.973 -6.344 -1.241 1.00 0.00 H new ATOM 0 H3 ALA A 1 -19.694 -7.861 -1.488 1.00 0.00 H new ATOM 0 HA ALA A 1 -20.478 -5.850 0.545 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -22.004 -7.612 1.372 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -22.406 -7.120 -0.290 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -21.541 -8.648 0.001 1.00 0.00 H new ATOM 13 N MET A 2 -18.292 -6.751 1.527 1.00 0.00 N ATOM 14 CA MET A 2 -17.240 -7.241 2.410 1.00 0.00 C ATOM 15 C MET A 2 -16.600 -6.093 3.184 1.00 0.00 C ATOM 16 O MET A 2 -16.618 -4.946 2.739 1.00 0.00 O ATOM 17 CB MET A 2 -16.174 -7.986 1.604 1.00 0.00 C ATOM 18 CG MET A 2 -16.725 -9.148 0.794 1.00 0.00 C ATOM 19 SD MET A 2 -15.430 -10.104 -0.017 1.00 0.00 S ATOM 20 CE MET A 2 -15.840 -11.760 0.529 1.00 0.00 C ATOM 0 H MET A 2 -18.175 -5.783 1.229 1.00 0.00 H new ATOM 0 HA MET A 2 -17.692 -7.929 3.125 1.00 0.00 H new ATOM 0 HB2 MET A 2 -15.684 -7.284 0.929 1.00 0.00 H new ATOM 0 HB3 MET A 2 -15.410 -8.359 2.286 1.00 0.00 H new ATOM 0 HG2 MET A 2 -17.299 -9.803 1.450 1.00 0.00 H new ATOM 0 HG3 MET A 2 -17.415 -8.766 0.041 1.00 0.00 H new ATOM 0 HE1 MET A 2 -15.126 -12.469 0.109 1.00 0.00 H new ATOM 0 HE2 MET A 2 -15.798 -11.805 1.617 1.00 0.00 H new ATOM 0 HE3 MET A 2 -16.845 -12.015 0.193 1.00 0.00 H new ATOM 30 N ASP A 3 -16.034 -6.411 4.344 1.00 0.00 N ATOM 31 CA ASP A 3 -15.387 -5.406 5.179 1.00 0.00 C ATOM 32 C ASP A 3 -13.876 -5.421 4.977 1.00 0.00 C ATOM 33 O ASP A 3 -13.112 -5.167 5.909 1.00 0.00 O ATOM 34 CB ASP A 3 -15.719 -5.648 6.653 1.00 0.00 C ATOM 35 CG ASP A 3 -15.897 -4.355 7.425 1.00 0.00 C ATOM 36 OD1 ASP A 3 -15.118 -4.117 8.372 1.00 0.00 O ATOM 37 OD2 ASP A 3 -16.815 -3.581 7.083 1.00 0.00 O ATOM 0 H ASP A 3 -16.010 -7.356 4.727 1.00 0.00 H new ATOM 0 HA ASP A 3 -15.764 -4.427 4.884 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -16.632 -6.239 6.725 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -14.922 -6.235 7.111 1.00 0.00 H new ATOM 42 N CYS A 4 -13.450 -5.720 3.754 1.00 0.00 N ATOM 43 CA CYS A 4 -12.030 -5.768 3.429 1.00 0.00 C ATOM 44 C CYS A 4 -11.528 -4.402 2.973 1.00 0.00 C ATOM 45 O CYS A 4 -12.318 -3.511 2.661 1.00 0.00 O ATOM 46 CB CYS A 4 -11.768 -6.810 2.340 1.00 0.00 C ATOM 47 SG CYS A 4 -11.777 -8.532 2.936 1.00 0.00 S ATOM 0 H CYS A 4 -14.069 -5.933 2.972 1.00 0.00 H new ATOM 0 HA CYS A 4 -11.488 -6.051 4.331 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.523 -6.703 1.561 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.803 -6.602 1.879 1.00 0.00 H new ATOM 52 N THR A 5 -10.210 -4.248 2.934 1.00 0.00 N ATOM 53 CA THR A 5 -9.594 -2.994 2.515 1.00 0.00 C ATOM 54 C THR A 5 -9.018 -3.122 1.108 1.00 0.00 C ATOM 55 O THR A 5 -7.913 -3.632 0.924 1.00 0.00 O ATOM 56 CB THR A 5 -8.494 -2.587 3.499 1.00 0.00 C ATOM 57 OG1 THR A 5 -8.562 -3.367 4.680 1.00 0.00 O ATOM 58 CG2 THR A 5 -8.567 -1.132 3.908 1.00 0.00 C ATOM 0 H THR A 5 -9.545 -4.978 3.188 1.00 0.00 H new ATOM 0 HA THR A 5 -10.362 -2.221 2.506 1.00 0.00 H new ATOM 0 HB THR A 5 -7.557 -2.754 2.969 1.00 0.00 H new ATOM 0 HG1 THR A 5 -8.308 -4.291 4.477 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.760 -0.909 4.606 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.468 -0.500 3.025 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.526 -0.937 4.388 1.00 0.00 H new ATOM 66 N THR A 6 -9.774 -2.656 0.119 1.00 0.00 N ATOM 67 CA THR A 6 -9.337 -2.720 -1.271 1.00 0.00 C ATOM 68 C THR A 6 -8.480 -1.510 -1.629 1.00 0.00 C ATOM 69 O THR A 6 -8.693 -0.412 -1.114 1.00 0.00 O ATOM 70 CB THR A 6 -10.547 -2.797 -2.204 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.368 -1.652 -2.057 1.00 0.00 O ATOM 72 CG2 THR A 6 -11.411 -4.016 -1.964 1.00 0.00 C ATOM 0 H THR A 6 -10.691 -2.230 0.254 1.00 0.00 H new ATOM 0 HA THR A 6 -8.733 -3.619 -1.395 1.00 0.00 H new ATOM 0 HB THR A 6 -10.132 -2.858 -3.210 1.00 0.00 H new ATOM 0 HG1 THR A 6 -12.135 -1.720 -2.663 1.00 0.00 H new ATOM 0 HG21 THR A 6 -12.251 -4.009 -2.659 1.00 0.00 H new ATOM 0 HG22 THR A 6 -10.819 -4.918 -2.119 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.786 -4.000 -0.941 1.00 0.00 H new ATOM 80 N GLY A 7 -7.511 -1.719 -2.514 1.00 0.00 N ATOM 81 CA GLY A 7 -6.636 -0.636 -2.925 1.00 0.00 C ATOM 82 C GLY A 7 -5.203 -1.092 -3.129 1.00 0.00 C ATOM 83 O GLY A 7 -4.892 -2.269 -2.945 1.00 0.00 O ATOM 0 H GLY A 7 -7.316 -2.618 -2.954 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.011 -0.202 -3.852 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.660 0.152 -2.172 1.00 0.00 H new ATOM 87 N PRO A 8 -4.299 -0.175 -3.515 1.00 0.00 N ATOM 88 CA PRO A 8 -2.889 -0.502 -3.743 1.00 0.00 C ATOM 89 C PRO A 8 -2.122 -0.726 -2.443 1.00 0.00 C ATOM 90 O PRO A 8 -1.094 -1.403 -2.427 1.00 0.00 O ATOM 91 CB PRO A 8 -2.358 0.734 -4.471 1.00 0.00 C ATOM 92 CG PRO A 8 -3.221 1.850 -3.992 1.00 0.00 C ATOM 93 CD PRO A 8 -4.584 1.253 -3.760 1.00 0.00 C ATOM 0 HA PRO A 8 -2.771 -1.431 -4.301 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.309 0.914 -4.234 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.425 0.617 -5.553 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.824 2.284 -3.074 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.267 2.652 -4.729 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.084 1.714 -2.908 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.234 1.390 -4.624 1.00 0.00 H new ATOM 101 N CYS A 9 -2.625 -0.152 -1.354 1.00 0.00 N ATOM 102 CA CYS A 9 -1.982 -0.290 -0.051 1.00 0.00 C ATOM 103 C CYS A 9 -2.693 -1.337 0.803 1.00 0.00 C ATOM 104 O CYS A 9 -2.988 -1.105 1.976 1.00 0.00 O ATOM 105 CB CYS A 9 -1.960 1.060 0.672 1.00 0.00 C ATOM 106 SG CYS A 9 -0.322 1.535 1.311 1.00 0.00 S ATOM 0 H CYS A 9 -3.475 0.412 -1.348 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.957 -0.624 -0.210 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.309 1.833 -0.013 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.666 1.027 1.502 1.00 0.00 H new ATOM 111 N CYS A 10 -2.963 -2.494 0.207 1.00 0.00 N ATOM 112 CA CYS A 10 -3.638 -3.580 0.910 1.00 0.00 C ATOM 113 C CYS A 10 -3.267 -4.928 0.301 1.00 0.00 C ATOM 114 O CYS A 10 -3.327 -5.109 -0.915 1.00 0.00 O ATOM 115 CB CYS A 10 -5.163 -3.394 0.878 1.00 0.00 C ATOM 116 SG CYS A 10 -5.740 -1.948 -0.074 1.00 0.00 S ATOM 0 H CYS A 10 -2.725 -2.704 -0.762 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.308 -3.559 1.949 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.615 -4.292 0.457 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.525 -3.305 1.902 1.00 0.00 H new ATOM 121 N ARG A 11 -2.883 -5.873 1.154 1.00 0.00 N ATOM 122 CA ARG A 11 -2.503 -7.204 0.698 1.00 0.00 C ATOM 123 C ARG A 11 -3.648 -7.862 -0.069 1.00 0.00 C ATOM 124 O ARG A 11 -3.655 -7.873 -1.300 1.00 0.00 O ATOM 125 CB ARG A 11 -2.089 -8.076 1.887 1.00 0.00 C ATOM 126 CG ARG A 11 -1.750 -9.509 1.507 1.00 0.00 C ATOM 127 CD ARG A 11 -0.788 -10.137 2.502 1.00 0.00 C ATOM 128 NE ARG A 11 0.175 -11.021 1.850 1.00 0.00 N ATOM 129 CZ ARG A 11 1.245 -10.590 1.186 1.00 0.00 C ATOM 130 NH1 ARG A 11 1.493 -9.290 1.084 1.00 0.00 N ATOM 131 NH2 ARG A 11 2.070 -11.462 0.622 1.00 0.00 N ATOM 0 H ARG A 11 -2.827 -5.741 2.164 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.653 -7.104 0.024 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.224 -7.624 2.373 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.897 -8.085 2.618 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.665 -10.100 1.461 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.308 -9.527 0.511 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.254 -9.351 3.036 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.352 -10.701 3.245 1.00 0.00 H new ATOM 0 HE ARG A 11 0.018 -12.027 1.907 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.862 -8.615 1.516 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.315 -8.966 0.574 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.884 -12.462 0.697 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.890 -11.132 0.113 1.00 0.00 H new ATOM 145 N GLN A 12 -4.614 -8.410 0.663 1.00 0.00 N ATOM 146 CA GLN A 12 -5.759 -9.068 0.042 1.00 0.00 C ATOM 147 C GLN A 12 -7.050 -8.811 0.820 1.00 0.00 C ATOM 148 O GLN A 12 -8.090 -9.392 0.508 1.00 0.00 O ATOM 149 CB GLN A 12 -5.508 -10.573 -0.058 1.00 0.00 C ATOM 150 CG GLN A 12 -6.104 -11.208 -1.304 1.00 0.00 C ATOM 151 CD GLN A 12 -7.580 -11.520 -1.151 1.00 0.00 C ATOM 152 OE1 GLN A 12 -7.969 -12.344 -0.323 1.00 0.00 O ATOM 153 NE2 GLN A 12 -8.410 -10.861 -1.951 1.00 0.00 N ATOM 0 H GLN A 12 -4.627 -8.412 1.683 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.879 -8.648 -0.957 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.433 -10.755 -0.046 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -5.924 -11.062 0.823 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.964 -10.537 -2.151 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.564 -12.127 -1.533 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.043 -10.187 -2.623 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -9.414 -11.029 -1.894 1.00 0.00 H new ATOM 162 N CYS A 13 -6.986 -7.940 1.827 1.00 0.00 N ATOM 163 CA CYS A 13 -8.159 -7.617 2.637 1.00 0.00 C ATOM 164 C CYS A 13 -7.807 -6.651 3.766 1.00 0.00 C ATOM 165 O CYS A 13 -8.646 -5.862 4.200 1.00 0.00 O ATOM 166 CB CYS A 13 -8.776 -8.891 3.225 1.00 0.00 C ATOM 167 SG CYS A 13 -10.243 -8.595 4.265 1.00 0.00 S ATOM 0 H CYS A 13 -6.136 -7.447 2.100 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.885 -7.134 1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.051 -9.559 2.409 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.021 -9.407 3.818 1.00 0.00 H new ATOM 172 N LYS A 14 -6.567 -6.717 4.246 1.00 0.00 N ATOM 173 CA LYS A 14 -6.126 -5.846 5.329 1.00 0.00 C ATOM 174 C LYS A 14 -5.035 -4.895 4.854 1.00 0.00 C ATOM 175 O LYS A 14 -4.341 -5.168 3.874 1.00 0.00 O ATOM 176 CB LYS A 14 -5.614 -6.680 6.505 1.00 0.00 C ATOM 177 CG LYS A 14 -6.596 -7.744 6.968 1.00 0.00 C ATOM 178 CD LYS A 14 -5.881 -8.911 7.630 1.00 0.00 C ATOM 179 CE LYS A 14 -6.548 -10.235 7.295 1.00 0.00 C ATOM 180 NZ LYS A 14 -6.099 -10.765 5.978 1.00 0.00 N ATOM 0 H LYS A 14 -5.854 -7.361 3.903 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.981 -5.254 5.656 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.678 -7.160 6.219 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.389 -6.016 7.340 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.306 -7.305 7.670 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.172 -8.105 6.116 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.841 -8.934 7.305 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.874 -8.769 8.711 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.323 -10.962 8.075 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.630 -10.104 7.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.577 -11.669 5.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.336 -10.083 5.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.070 -10.914 5.997 1.00 0.00 H new ATOM 194 N LEU A 15 -4.886 -3.778 5.557 1.00 0.00 N ATOM 195 CA LEU A 15 -3.876 -2.786 5.211 1.00 0.00 C ATOM 196 C LEU A 15 -2.485 -3.408 5.224 1.00 0.00 C ATOM 197 O LEU A 15 -2.092 -4.049 6.199 1.00 0.00 O ATOM 198 CB LEU A 15 -3.927 -1.610 6.188 1.00 0.00 C ATOM 199 CG LEU A 15 -5.312 -0.996 6.394 1.00 0.00 C ATOM 200 CD1 LEU A 15 -5.497 -0.570 7.842 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.512 0.186 5.459 1.00 0.00 C ATOM 0 H LEU A 15 -5.452 -3.537 6.370 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.088 -2.422 4.206 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.548 -1.944 7.154 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.251 -0.832 5.832 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.063 -1.751 6.161 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.488 -0.135 7.970 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.395 -1.439 8.493 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.740 0.170 8.103 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.503 0.612 5.618 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.755 0.943 5.662 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.422 -0.148 4.425 1.00 0.00 H new ATOM 213 N LYS A 16 -1.741 -3.215 4.140 1.00 0.00 N ATOM 214 CA LYS A 16 -0.392 -3.759 4.036 1.00 0.00 C ATOM 215 C LYS A 16 0.448 -3.352 5.247 1.00 0.00 C ATOM 216 O LYS A 16 0.283 -2.258 5.785 1.00 0.00 O ATOM 217 CB LYS A 16 0.278 -3.280 2.747 1.00 0.00 C ATOM 218 CG LYS A 16 0.174 -4.274 1.602 1.00 0.00 C ATOM 219 CD LYS A 16 0.590 -3.648 0.281 1.00 0.00 C ATOM 220 CE LYS A 16 0.067 -4.445 -0.903 1.00 0.00 C ATOM 221 NZ LYS A 16 1.030 -4.449 -2.039 1.00 0.00 N ATOM 0 H LYS A 16 -2.048 -2.687 3.323 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.463 -4.846 4.012 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.175 -2.337 2.441 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.330 -3.078 2.948 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.805 -5.138 1.811 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.851 -4.638 1.527 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.214 -2.626 0.227 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.677 -3.591 0.231 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.131 -5.471 -0.591 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.882 -4.024 -1.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.776 -5.205 -2.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.996 -3.531 -2.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.991 -4.615 -1.679 1.00 0.00 H new ATOM 235 N PRO A 17 1.361 -4.231 5.694 1.00 0.00 N ATOM 236 CA PRO A 17 2.222 -3.954 6.848 1.00 0.00 C ATOM 237 C PRO A 17 3.079 -2.709 6.645 1.00 0.00 C ATOM 238 O PRO A 17 3.853 -2.625 5.692 1.00 0.00 O ATOM 239 CB PRO A 17 3.108 -5.202 6.956 1.00 0.00 C ATOM 240 CG PRO A 17 3.000 -5.875 5.629 1.00 0.00 C ATOM 241 CD PRO A 17 1.626 -5.558 5.117 1.00 0.00 C ATOM 0 HA PRO A 17 1.638 -3.757 7.747 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.141 -4.934 7.178 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.769 -5.857 7.758 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.766 -5.512 4.943 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.142 -6.951 5.724 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.595 -5.539 4.028 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.893 -6.295 5.444 1.00 0.00 H new ATOM 249 N ALA A 18 2.935 -1.742 7.550 1.00 0.00 N ATOM 250 CA ALA A 18 3.696 -0.497 7.475 1.00 0.00 C ATOM 251 C ALA A 18 5.170 -0.765 7.183 1.00 0.00 C ATOM 252 O ALA A 18 5.736 -1.751 7.654 1.00 0.00 O ATOM 253 CB ALA A 18 3.548 0.289 8.769 1.00 0.00 C ATOM 0 H ALA A 18 2.297 -1.797 8.344 1.00 0.00 H new ATOM 0 HA ALA A 18 3.294 0.094 6.653 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.120 1.214 8.700 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.496 0.524 8.934 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.922 -0.307 9.602 1.00 0.00 H new ATOM 259 N GLY A 19 5.783 0.114 6.398 1.00 0.00 N ATOM 260 CA GLY A 19 7.182 -0.052 6.053 1.00 0.00 C ATOM 261 C GLY A 19 7.389 -1.125 5.001 1.00 0.00 C ATOM 262 O GLY A 19 8.458 -1.731 4.923 1.00 0.00 O ATOM 0 H GLY A 19 5.336 0.938 5.995 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.579 0.895 5.687 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.747 -0.310 6.949 1.00 0.00 H new ATOM 266 N THR A 20 6.361 -1.360 4.191 1.00 0.00 N ATOM 267 CA THR A 20 6.426 -2.365 3.138 1.00 0.00 C ATOM 268 C THR A 20 5.938 -1.788 1.813 1.00 0.00 C ATOM 269 O THR A 20 4.933 -1.079 1.768 1.00 0.00 O ATOM 270 CB THR A 20 5.585 -3.585 3.520 1.00 0.00 C ATOM 271 OG1 THR A 20 6.059 -4.164 4.722 1.00 0.00 O ATOM 272 CG2 THR A 20 5.577 -4.668 2.461 1.00 0.00 C ATOM 0 H THR A 20 5.471 -0.866 4.245 1.00 0.00 H new ATOM 0 HA THR A 20 7.465 -2.673 3.020 1.00 0.00 H new ATOM 0 HB THR A 20 4.569 -3.207 3.635 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.504 -3.863 5.471 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.962 -5.502 2.798 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.168 -4.267 1.534 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.596 -5.015 2.288 1.00 0.00 H new ATOM 280 N THR A 21 6.655 -2.094 0.738 1.00 0.00 N ATOM 281 CA THR A 21 6.291 -1.602 -0.586 1.00 0.00 C ATOM 282 C THR A 21 4.888 -2.062 -0.968 1.00 0.00 C ATOM 283 O THR A 21 4.588 -3.255 -0.950 1.00 0.00 O ATOM 284 CB THR A 21 7.304 -2.073 -1.632 1.00 0.00 C ATOM 285 OG1 THR A 21 8.326 -2.851 -1.032 1.00 0.00 O ATOM 286 CG2 THR A 21 7.968 -0.930 -2.367 1.00 0.00 C ATOM 0 H THR A 21 7.490 -2.679 0.757 1.00 0.00 H new ATOM 0 HA THR A 21 6.301 -0.512 -0.556 1.00 0.00 H new ATOM 0 HB THR A 21 6.731 -2.665 -2.346 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.937 -2.264 -0.540 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.675 -1.328 -3.095 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.210 -0.340 -2.882 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.498 -0.298 -1.654 1.00 0.00 H new ATOM 294 N CYS A 22 4.031 -1.105 -1.310 1.00 0.00 N ATOM 295 CA CYS A 22 2.659 -1.413 -1.692 1.00 0.00 C ATOM 296 C CYS A 22 2.468 -1.306 -3.200 1.00 0.00 C ATOM 297 O CYS A 22 1.788 -2.133 -3.808 1.00 0.00 O ATOM 298 CB CYS A 22 1.685 -0.476 -0.977 1.00 0.00 C ATOM 299 SG CYS A 22 1.835 1.272 -1.468 1.00 0.00 S ATOM 0 H CYS A 22 4.263 -0.112 -1.330 1.00 0.00 H new ATOM 0 HA CYS A 22 2.453 -2.441 -1.393 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.666 -0.811 -1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.845 -0.555 0.098 1.00 0.00 H new ATOM 304 N TRP A 23 3.067 -0.283 -3.800 1.00 0.00 N ATOM 305 CA TRP A 23 2.952 -0.076 -5.237 1.00 0.00 C ATOM 306 C TRP A 23 4.119 -0.711 -5.981 1.00 0.00 C ATOM 307 O TRP A 23 3.961 -1.731 -6.652 1.00 0.00 O ATOM 308 CB TRP A 23 2.873 1.420 -5.558 1.00 0.00 C ATOM 309 CG TRP A 23 1.878 1.744 -6.631 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.168 0.856 -7.383 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.487 3.047 -7.074 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.355 1.525 -8.265 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.534 2.872 -8.095 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.848 4.343 -6.706 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -0.061 3.947 -8.749 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.259 5.410 -7.357 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.313 5.206 -8.368 1.00 0.00 C ATOM 0 H TRP A 23 3.634 0.412 -3.315 1.00 0.00 H new ATOM 0 HA TRP A 23 2.034 -0.559 -5.571 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.610 1.966 -4.652 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.858 1.771 -5.867 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.235 -0.219 -7.298 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.278 1.090 -8.936 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.576 4.510 -5.925 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.792 3.792 -9.529 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.533 6.418 -7.081 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.131 6.060 -8.857 1.00 0.00 H new ATOM 328 N LYS A 24 5.291 -0.104 -5.856 1.00 0.00 N ATOM 329 CA LYS A 24 6.489 -0.609 -6.513 1.00 0.00 C ATOM 330 C LYS A 24 6.334 -0.583 -8.030 1.00 0.00 C ATOM 331 O LYS A 24 6.902 -1.415 -8.738 1.00 0.00 O ATOM 332 CB LYS A 24 6.784 -2.027 -6.035 1.00 0.00 C ATOM 333 CG LYS A 24 8.087 -2.596 -6.575 1.00 0.00 C ATOM 334 CD LYS A 24 9.080 -2.880 -5.459 1.00 0.00 C ATOM 335 CE LYS A 24 9.872 -4.149 -5.727 1.00 0.00 C ATOM 336 NZ LYS A 24 9.299 -5.323 -5.014 1.00 0.00 N ATOM 0 H LYS A 24 5.438 0.741 -5.304 1.00 0.00 H new ATOM 0 HA LYS A 24 7.325 0.039 -6.250 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.819 -2.034 -4.946 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.963 -2.679 -6.332 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.883 -3.515 -7.124 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.526 -1.893 -7.283 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.764 -2.038 -5.357 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.548 -2.975 -4.513 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.888 -4.347 -6.799 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.906 -4.004 -5.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 9.868 -6.168 -5.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.307 -5.145 -3.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.320 -5.478 -5.330 1.00 0.00 H new ATOM 350 N THR A 25 5.564 0.382 -8.523 1.00 0.00 N ATOM 351 CA THR A 25 5.337 0.523 -9.956 1.00 0.00 C ATOM 352 C THR A 25 6.640 0.857 -10.675 1.00 0.00 C ATOM 353 O THR A 25 7.664 1.104 -10.038 1.00 0.00 O ATOM 354 CB THR A 25 4.293 1.611 -10.221 1.00 0.00 C ATOM 355 OG1 THR A 25 3.298 1.605 -9.214 1.00 0.00 O ATOM 356 CG2 THR A 25 3.595 1.461 -11.555 1.00 0.00 C ATOM 0 H THR A 25 5.087 1.078 -7.950 1.00 0.00 H new ATOM 0 HA THR A 25 4.963 -0.426 -10.342 1.00 0.00 H new ATOM 0 HB THR A 25 4.849 2.549 -10.224 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.976 0.689 -9.077 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.869 2.264 -11.678 1.00 0.00 H new ATOM 0 HG22 THR A 25 4.330 1.511 -12.358 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.082 0.500 -11.591 1.00 0.00 H new ATOM 364 N SER A 26 6.598 0.862 -12.004 1.00 0.00 N ATOM 365 CA SER A 26 7.781 1.166 -12.805 1.00 0.00 C ATOM 366 C SER A 26 7.924 2.672 -13.022 1.00 0.00 C ATOM 367 O SER A 26 8.167 3.127 -14.140 1.00 0.00 O ATOM 368 CB SER A 26 7.705 0.448 -14.154 1.00 0.00 C ATOM 369 OG SER A 26 6.939 -0.741 -14.057 1.00 0.00 O ATOM 0 H SER A 26 5.760 0.660 -12.549 1.00 0.00 H new ATOM 0 HA SER A 26 8.657 0.814 -12.261 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.261 1.110 -14.897 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.711 0.209 -14.499 1.00 0.00 H new ATOM 0 HG SER A 26 6.904 -1.180 -14.932 1.00 0.00 H new ATOM 375 N VAL A 27 7.776 3.436 -11.943 1.00 0.00 N ATOM 376 CA VAL A 27 7.887 4.891 -12.000 1.00 0.00 C ATOM 377 C VAL A 27 7.513 5.508 -10.657 1.00 0.00 C ATOM 378 O VAL A 27 8.091 6.511 -10.237 1.00 0.00 O ATOM 379 CB VAL A 27 6.981 5.492 -13.096 1.00 0.00 C ATOM 380 CG1 VAL A 27 5.525 5.131 -12.844 1.00 0.00 C ATOM 381 CG2 VAL A 27 7.157 7.002 -13.169 1.00 0.00 C ATOM 0 H VAL A 27 7.578 3.068 -11.012 1.00 0.00 H new ATOM 0 HA VAL A 27 8.925 5.122 -12.240 1.00 0.00 H new ATOM 0 HB VAL A 27 7.276 5.068 -14.056 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.902 5.564 -13.627 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.413 4.047 -12.849 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.215 5.524 -11.876 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.510 7.407 -13.947 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.892 7.446 -12.210 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.196 7.236 -13.402 1.00 0.00 H new ATOM 391 N SER A 28 6.536 4.901 -9.993 1.00 0.00 N ATOM 392 CA SER A 28 6.069 5.383 -8.700 1.00 0.00 C ATOM 393 C SER A 28 6.866 4.757 -7.559 1.00 0.00 C ATOM 394 O SER A 28 7.730 5.400 -6.963 1.00 0.00 O ATOM 395 CB SER A 28 4.578 5.074 -8.535 1.00 0.00 C ATOM 396 OG SER A 28 3.830 6.261 -8.338 1.00 0.00 O ATOM 0 H SER A 28 6.050 4.070 -10.331 1.00 0.00 H new ATOM 0 HA SER A 28 6.219 6.462 -8.663 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.212 4.552 -9.419 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.434 4.405 -7.687 1.00 0.00 H new ATOM 0 HG SER A 28 3.137 6.103 -7.663 1.00 0.00 H new ATOM 402 N SER A 29 6.563 3.501 -7.260 1.00 0.00 N ATOM 403 CA SER A 29 7.241 2.777 -6.189 1.00 0.00 C ATOM 404 C SER A 29 7.056 3.483 -4.851 1.00 0.00 C ATOM 405 O SER A 29 7.762 4.441 -4.536 1.00 0.00 O ATOM 406 CB SER A 29 8.731 2.627 -6.503 1.00 0.00 C ATOM 407 OG SER A 29 8.934 1.786 -7.625 1.00 0.00 O ATOM 0 H SER A 29 5.849 2.959 -7.746 1.00 0.00 H new ATOM 0 HA SER A 29 6.794 1.785 -6.119 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.165 3.608 -6.696 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.249 2.214 -5.637 1.00 0.00 H new ATOM 0 HG SER A 29 8.209 1.921 -8.270 1.00 0.00 H new ATOM 413 N HIS A 30 6.087 3.009 -4.073 1.00 0.00 N ATOM 414 CA HIS A 30 5.785 3.596 -2.775 1.00 0.00 C ATOM 415 C HIS A 30 5.682 2.525 -1.693 1.00 0.00 C ATOM 416 O HIS A 30 5.659 1.330 -1.987 1.00 0.00 O ATOM 417 CB HIS A 30 4.476 4.378 -2.860 1.00 0.00 C ATOM 418 CG HIS A 30 4.466 5.380 -3.970 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.173 6.713 -3.783 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.731 5.234 -5.288 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.259 7.345 -4.940 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.597 6.472 -5.870 1.00 0.00 N ATOM 0 H HIS A 30 5.496 2.216 -4.322 1.00 0.00 H new ATOM 0 HA HIS A 30 6.599 4.269 -2.505 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.651 3.680 -3.000 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.303 4.890 -1.914 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.998 4.316 -5.790 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.082 8.399 -5.098 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.736 6.681 -6.859 1.00 0.00 H new ATOM 431 N TYR A 31 5.617 2.966 -0.441 1.00 0.00 N ATOM 432 CA TYR A 31 5.511 2.053 0.690 1.00 0.00 C ATOM 433 C TYR A 31 4.211 2.287 1.450 1.00 0.00 C ATOM 434 O TYR A 31 3.604 3.353 1.346 1.00 0.00 O ATOM 435 CB TYR A 31 6.705 2.230 1.630 1.00 0.00 C ATOM 436 CG TYR A 31 7.897 1.375 1.264 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.469 0.513 2.192 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.451 1.429 -0.009 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.558 -0.270 1.862 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.540 0.649 -0.347 1.00 0.00 C ATOM 441 CZ TYR A 31 10.090 -0.199 0.592 1.00 0.00 C ATOM 442 OH TYR A 31 11.175 -0.977 0.259 1.00 0.00 O ATOM 0 H TYR A 31 5.636 3.953 -0.184 1.00 0.00 H new ATOM 0 HA TYR A 31 5.511 1.033 0.306 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.006 3.278 1.628 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.395 1.989 2.647 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.055 0.454 3.188 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.023 2.092 -0.747 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.991 -0.935 2.595 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.959 0.703 -1.341 1.00 0.00 H new ATOM 0 HH TYR A 31 11.425 -0.808 -0.673 1.00 0.00 H new ATOM 452 N CYS A 32 3.785 1.286 2.214 1.00 0.00 N ATOM 453 CA CYS A 32 2.556 1.390 2.987 1.00 0.00 C ATOM 454 C CYS A 32 2.853 1.755 4.435 1.00 0.00 C ATOM 455 O CYS A 32 3.900 1.399 4.975 1.00 0.00 O ATOM 456 CB CYS A 32 1.780 0.073 2.933 1.00 0.00 C ATOM 457 SG CYS A 32 -0.029 0.278 2.877 1.00 0.00 S ATOM 0 H CYS A 32 4.273 0.396 2.313 1.00 0.00 H new ATOM 0 HA CYS A 32 1.948 2.181 2.548 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.099 -0.488 2.055 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.040 -0.526 3.806 1.00 0.00 H new ATOM 462 N THR A 33 1.919 2.460 5.059 1.00 0.00 N ATOM 463 CA THR A 33 2.069 2.867 6.449 1.00 0.00 C ATOM 464 C THR A 33 1.107 2.090 7.343 1.00 0.00 C ATOM 465 O THR A 33 0.834 2.492 8.474 1.00 0.00 O ATOM 466 CB THR A 33 1.818 4.369 6.594 1.00 0.00 C ATOM 467 OG1 THR A 33 0.430 4.652 6.549 1.00 0.00 O ATOM 468 CG2 THR A 33 2.489 5.196 5.518 1.00 0.00 C ATOM 0 H THR A 33 1.048 2.762 4.623 1.00 0.00 H new ATOM 0 HA THR A 33 3.090 2.647 6.761 1.00 0.00 H new ATOM 0 HB THR A 33 2.247 4.641 7.559 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.290 5.617 6.645 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.270 6.251 5.681 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.567 5.039 5.557 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.114 4.894 4.540 1.00 0.00 H new ATOM 476 N GLY A 34 0.593 0.974 6.825 1.00 0.00 N ATOM 477 CA GLY A 34 -0.336 0.156 7.587 1.00 0.00 C ATOM 478 C GLY A 34 -1.429 0.973 8.252 1.00 0.00 C ATOM 479 O GLY A 34 -1.681 0.826 9.448 1.00 0.00 O ATOM 0 H GLY A 34 0.804 0.623 5.891 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.791 -0.581 6.926 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.214 -0.396 8.349 1.00 0.00 H new ATOM 483 N ARG A 35 -2.077 1.839 7.478 1.00 0.00 N ATOM 484 CA ARG A 35 -3.144 2.682 8.007 1.00 0.00 C ATOM 485 C ARG A 35 -4.316 2.772 7.036 1.00 0.00 C ATOM 486 O ARG A 35 -5.474 2.645 7.432 1.00 0.00 O ATOM 487 CB ARG A 35 -2.610 4.083 8.310 1.00 0.00 C ATOM 488 CG ARG A 35 -3.255 4.731 9.524 1.00 0.00 C ATOM 489 CD ARG A 35 -2.284 5.649 10.248 1.00 0.00 C ATOM 490 NE ARG A 35 -2.958 6.802 10.839 1.00 0.00 N ATOM 491 CZ ARG A 35 -2.330 7.912 11.223 1.00 0.00 C ATOM 492 NH1 ARG A 35 -1.015 8.022 11.080 1.00 0.00 N ATOM 493 NH2 ARG A 35 -3.019 8.914 11.752 1.00 0.00 N ATOM 0 H ARG A 35 -1.883 1.975 6.486 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.503 2.225 8.929 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.533 4.026 8.468 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.771 4.720 7.440 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.131 5.300 9.212 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.605 3.957 10.208 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.770 5.089 11.030 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.522 5.994 9.549 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.969 6.754 10.965 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.480 7.254 10.674 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.539 8.874 11.376 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.030 8.835 11.865 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.538 9.764 12.046 1.00 0.00 H new ATOM 507 N SER A 36 -4.008 2.997 5.765 1.00 0.00 N ATOM 508 CA SER A 36 -5.040 3.110 4.739 1.00 0.00 C ATOM 509 C SER A 36 -4.609 2.422 3.447 1.00 0.00 C ATOM 510 O SER A 36 -3.427 2.151 3.242 1.00 0.00 O ATOM 511 CB SER A 36 -5.355 4.582 4.464 1.00 0.00 C ATOM 512 OG SER A 36 -6.738 4.771 4.221 1.00 0.00 O ATOM 0 H SER A 36 -3.054 3.105 5.419 1.00 0.00 H new ATOM 0 HA SER A 36 -5.937 2.614 5.109 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.046 5.188 5.315 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.781 4.925 3.603 1.00 0.00 H new ATOM 0 HG SER A 36 -6.970 5.712 4.365 1.00 0.00 H new ATOM 518 N CYS A 37 -5.578 2.145 2.579 1.00 0.00 N ATOM 519 CA CYS A 37 -5.303 1.490 1.305 1.00 0.00 C ATOM 520 C CYS A 37 -4.738 2.475 0.283 1.00 0.00 C ATOM 521 O CYS A 37 -4.323 2.079 -0.806 1.00 0.00 O ATOM 522 CB CYS A 37 -6.576 0.848 0.756 1.00 0.00 C ATOM 523 SG CYS A 37 -6.816 -0.880 1.276 1.00 0.00 S ATOM 0 H CYS A 37 -6.562 2.365 2.736 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.555 0.717 1.483 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.435 1.436 1.078 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.551 0.889 -0.333 1.00 0.00 H new ATOM 528 N GLU A 38 -4.728 3.758 0.634 1.00 0.00 N ATOM 529 CA GLU A 38 -4.214 4.789 -0.260 1.00 0.00 C ATOM 530 C GLU A 38 -2.699 4.913 -0.136 1.00 0.00 C ATOM 531 O GLU A 38 -2.191 5.511 0.813 1.00 0.00 O ATOM 532 CB GLU A 38 -4.875 6.134 0.046 1.00 0.00 C ATOM 533 CG GLU A 38 -6.394 6.086 0.020 1.00 0.00 C ATOM 534 CD GLU A 38 -6.985 5.620 1.335 1.00 0.00 C ATOM 535 OE1 GLU A 38 -7.269 6.479 2.196 1.00 0.00 O ATOM 536 OE2 GLU A 38 -7.165 4.395 1.504 1.00 0.00 O ATOM 0 H GLU A 38 -5.069 4.107 1.529 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.453 4.499 -1.283 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.547 6.475 1.028 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.531 6.872 -0.679 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.781 7.077 -0.217 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.719 5.418 -0.777 1.00 0.00 H new ATOM 543 N CYS A 39 -1.981 4.347 -1.102 1.00 0.00 N ATOM 544 CA CYS A 39 -0.523 4.397 -1.099 1.00 0.00 C ATOM 545 C CYS A 39 -0.030 5.841 -1.185 1.00 0.00 C ATOM 546 O CYS A 39 -0.646 6.675 -1.848 1.00 0.00 O ATOM 547 CB CYS A 39 0.041 3.581 -2.265 1.00 0.00 C ATOM 548 SG CYS A 39 -0.050 1.778 -2.024 1.00 0.00 S ATOM 0 H CYS A 39 -2.385 3.849 -1.896 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.171 3.966 -0.162 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.501 3.843 -3.174 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.082 3.864 -2.422 1.00 0.00 H new ATOM 553 N PRO A 40 1.091 6.155 -0.512 1.00 0.00 N ATOM 554 CA PRO A 40 1.661 7.507 -0.517 1.00 0.00 C ATOM 555 C PRO A 40 1.846 8.052 -1.929 1.00 0.00 C ATOM 556 O PRO A 40 1.684 7.328 -2.911 1.00 0.00 O ATOM 557 CB PRO A 40 3.018 7.324 0.167 1.00 0.00 C ATOM 558 CG PRO A 40 2.846 6.125 1.033 1.00 0.00 C ATOM 559 CD PRO A 40 1.889 5.222 0.305 1.00 0.00 C ATOM 0 HA PRO A 40 1.011 8.225 -0.017 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.813 7.174 -0.564 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.287 8.202 0.755 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.800 5.626 1.203 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.453 6.403 2.011 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.415 4.495 -0.314 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.263 4.658 0.997 1.00 0.00 H new ATOM 567 N SER A 41 2.186 9.334 -2.024 1.00 0.00 N ATOM 568 CA SER A 41 2.393 9.976 -3.317 1.00 0.00 C ATOM 569 C SER A 41 3.864 10.322 -3.529 1.00 0.00 C ATOM 570 O SER A 41 4.195 11.217 -4.308 1.00 0.00 O ATOM 571 CB SER A 41 1.540 11.241 -3.424 1.00 0.00 C ATOM 572 OG SER A 41 0.199 10.987 -3.041 1.00 0.00 O ATOM 0 H SER A 41 2.324 9.948 -1.221 1.00 0.00 H new ATOM 0 HA SER A 41 2.090 9.273 -4.093 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.961 12.022 -2.790 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.564 11.614 -4.448 1.00 0.00 H new ATOM 0 HG SER A 41 -0.325 11.812 -3.117 1.00 0.00 H new ATOM 578 N TYR A 42 4.745 9.607 -2.835 1.00 0.00 N ATOM 579 CA TYR A 42 6.179 9.840 -2.952 1.00 0.00 C ATOM 580 C TYR A 42 6.959 8.547 -2.716 1.00 0.00 C ATOM 581 O TYR A 42 6.551 7.705 -1.917 1.00 0.00 O ATOM 582 CB TYR A 42 6.628 10.912 -1.956 1.00 0.00 C ATOM 583 CG TYR A 42 6.524 10.482 -0.510 1.00 0.00 C ATOM 584 CD1 TYR A 42 5.459 10.890 0.283 1.00 0.00 C ATOM 585 CD2 TYR A 42 7.493 9.667 0.063 1.00 0.00 C ATOM 586 CE1 TYR A 42 5.362 10.499 1.605 1.00 0.00 C ATOM 587 CE2 TYR A 42 7.403 9.271 1.383 1.00 0.00 C ATOM 588 CZ TYR A 42 6.336 9.690 2.150 1.00 0.00 C ATOM 589 OH TYR A 42 6.243 9.298 3.465 1.00 0.00 O ATOM 0 H TYR A 42 4.490 8.862 -2.186 1.00 0.00 H new ATOM 0 HA TYR A 42 6.385 10.189 -3.964 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.661 11.185 -2.171 1.00 0.00 H new ATOM 0 HB3 TYR A 42 6.025 11.808 -2.104 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.694 11.524 -0.141 1.00 0.00 H new ATOM 0 HD2 TYR A 42 8.331 9.338 -0.534 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.528 10.826 2.208 1.00 0.00 H new ATOM 0 HE2 TYR A 42 8.164 8.637 1.812 1.00 0.00 H new ATOM 0 HH TYR A 42 7.009 8.730 3.692 1.00 0.00 H new ATOM 599 N PRO A 43 8.096 8.373 -3.412 1.00 0.00 N ATOM 600 CA PRO A 43 8.930 7.175 -3.272 1.00 0.00 C ATOM 601 C PRO A 43 9.679 7.142 -1.944 1.00 0.00 C ATOM 602 O PRO A 43 10.622 7.905 -1.733 1.00 0.00 O ATOM 603 CB PRO A 43 9.912 7.292 -4.438 1.00 0.00 C ATOM 604 CG PRO A 43 10.015 8.755 -4.697 1.00 0.00 C ATOM 605 CD PRO A 43 8.658 9.327 -4.387 1.00 0.00 C ATOM 0 HA PRO A 43 8.337 6.260 -3.285 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.882 6.865 -4.184 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.550 6.758 -5.317 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.782 9.209 -4.070 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.293 8.949 -5.733 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.732 10.331 -3.969 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.039 9.398 -5.281 1.00 0.00 H new ATOM 613 N GLY A 44 9.254 6.254 -1.052 1.00 0.00 N ATOM 614 CA GLY A 44 9.896 6.138 0.244 1.00 0.00 C ATOM 615 C GLY A 44 11.367 5.790 0.133 1.00 0.00 C ATOM 616 O GLY A 44 12.163 6.145 1.002 1.00 0.00 O ATOM 0 H GLY A 44 8.476 5.612 -1.203 1.00 0.00 H new ATOM 0 HA2 GLY A 44 9.788 7.078 0.785 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.388 5.373 0.831 1.00 0.00 H new ATOM 620 N ASN A 45 11.729 5.092 -0.939 1.00 0.00 N ATOM 621 CA ASN A 45 13.114 4.695 -1.160 1.00 0.00 C ATOM 622 C ASN A 45 14.022 5.916 -1.256 1.00 0.00 C ATOM 623 O ASN A 45 15.193 5.863 -0.881 1.00 0.00 O ATOM 624 CB ASN A 45 13.229 3.857 -2.435 1.00 0.00 C ATOM 625 CG ASN A 45 14.249 2.743 -2.306 1.00 0.00 C ATOM 626 OD1 ASN A 45 15.449 2.962 -2.472 1.00 0.00 O ATOM 627 ND2 ASN A 45 13.776 1.539 -2.007 1.00 0.00 N ATOM 0 H ASN A 45 11.082 4.790 -1.668 1.00 0.00 H new ATOM 0 HA ASN A 45 13.434 4.094 -0.309 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.256 3.428 -2.674 1.00 0.00 H new ATOM 0 HB3 ASN A 45 13.505 4.504 -3.268 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.415 0.751 -1.906 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.773 1.403 -1.878 1.00 0.00 H new ATOM 634 N GLY A 46 13.474 7.016 -1.762 1.00 0.00 N ATOM 635 CA GLY A 46 14.249 8.235 -1.899 1.00 0.00 C ATOM 636 C GLY A 46 13.374 9.465 -2.048 1.00 0.00 C ATOM 637 O GLY A 46 12.661 9.807 -1.081 1.00 0.00 O ATOM 638 OXT GLY A 46 13.403 10.086 -3.131 1.00 0.00 O ATOM 0 H GLY A 46 12.507 7.085 -2.080 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.891 8.353 -1.026 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.903 8.151 -2.767 1.00 0.00 H new TER 642 GLY A 46