USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 431 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 60 GLN : amide:sc= 0.265 K(o=1.4,f=-0.12) USER MOD Set 1.2: A 61 SER OG : rot -23:sc= 1.16 USER MOD Single : A 7 SER OG : rot 111:sc= 0.824 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.928 K(o=0.93,f=-8.9!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.122 USER MOD Single : A 20 LYS NZ :NH3+ -160:sc= 0.829 (180deg=0.586) USER MOD Single : A 26 GLN : amide:sc= -0.109 X(o=-0.11,f=-0.11) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -100:sc= 0.795 USER MOD Single : A 43 LYS NZ :NH3+ -177:sc= -0.0277 (180deg=-0.0382) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 115:sc= -0.661 USER MOD Single : A 67 TYR OH : rot 180:sc=-0.00154 USER MOD Single : A 68 HIS : no HE2:sc= 0.884 K(o=0.88,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 3 -20.320 0.410 5.421 1.00 1.00 N ATOM 32 CA GLU A 3 -18.923 0.178 5.751 1.00 1.00 C ATOM 33 C GLU A 3 -18.136 -0.192 4.494 1.00 1.00 C ATOM 34 O GLU A 3 -18.629 -0.930 3.641 1.00 1.00 O ATOM 35 CB GLU A 3 -18.786 -0.905 6.823 1.00 1.00 C ATOM 36 CG GLU A 3 -17.345 -0.993 7.331 1.00 1.00 C ATOM 37 CD GLU A 3 -17.184 -2.145 8.325 1.00 1.00 C ATOM 38 OE1 GLU A 3 -18.079 -2.995 8.440 1.00 1.00 O ATOM 39 OE2 GLU A 3 -16.079 -2.139 8.992 1.00 1.00 O ATOM 0 HA GLU A 3 -18.507 1.100 6.158 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -19.456 -0.686 7.654 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -19.091 -1.868 6.413 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -16.667 -1.136 6.490 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -17.066 -0.054 7.809 1.00 1.00 H new ATOM 46 N CYS A 4 -16.923 0.336 4.416 1.00 1.00 N ATOM 47 CA CYS A 4 -15.992 -0.074 3.379 1.00 1.00 C ATOM 48 C CYS A 4 -14.591 -0.144 3.990 1.00 1.00 C ATOM 49 O CYS A 4 -14.192 0.748 4.738 1.00 1.00 O ATOM 50 CB CYS A 4 -16.043 0.864 2.171 1.00 1.00 C ATOM 51 SG CYS A 4 -17.670 0.961 1.342 1.00 1.00 S ATOM 0 H CYS A 4 -16.563 1.045 5.055 1.00 1.00 H new ATOM 0 HA CYS A 4 -16.272 -1.058 3.004 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -15.755 1.865 2.494 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -15.300 0.538 1.444 1.00 1.00 H new ATOM 56 N ASP A 5 -13.883 -1.210 3.649 1.00 1.00 N ATOM 57 CA ASP A 5 -12.493 -1.344 4.048 1.00 1.00 C ATOM 58 C ASP A 5 -11.602 -0.637 3.024 1.00 1.00 C ATOM 59 O ASP A 5 -10.438 -0.352 3.302 1.00 1.00 O ATOM 60 CB ASP A 5 -12.076 -2.815 4.103 1.00 1.00 C ATOM 61 CG ASP A 5 -12.663 -3.611 5.270 1.00 1.00 C ATOM 62 OD1 ASP A 5 -13.429 -2.938 6.058 1.00 1.00 O ATOM 63 OD2 ASP A 5 -12.401 -4.815 5.417 1.00 1.00 O ATOM 0 H ASP A 5 -14.246 -1.989 3.100 1.00 1.00 H new ATOM 0 HA ASP A 5 -12.381 -0.900 5.037 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -12.371 -3.296 3.170 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -10.989 -2.867 4.158 1.00 1.00 H new ATOM 68 N CYS A 6 -12.184 -0.375 1.864 1.00 1.00 N ATOM 69 CA CYS A 6 -11.483 0.362 0.825 1.00 1.00 C ATOM 70 C CYS A 6 -12.257 1.653 0.547 1.00 1.00 C ATOM 71 O CYS A 6 -13.406 1.793 0.963 1.00 1.00 O ATOM 72 CB CYS A 6 -11.301 -0.478 -0.440 1.00 1.00 C ATOM 73 SG CYS A 6 -10.458 -2.082 -0.181 1.00 1.00 S ATOM 0 H CYS A 6 -13.133 -0.659 1.620 1.00 1.00 H new ATOM 0 HA CYS A 6 -10.477 0.608 1.166 1.00 1.00 H new ATOM 0 HB2 CYS A 6 -12.281 -0.665 -0.879 1.00 1.00 H new ATOM 0 HB3 CYS A 6 -10.732 0.103 -1.166 1.00 1.00 H new ATOM 78 N SER A 7 -11.596 2.561 -0.155 1.00 1.00 N ATOM 79 CA SER A 7 -12.262 3.756 -0.647 1.00 1.00 C ATOM 80 C SER A 7 -12.806 3.509 -2.055 1.00 1.00 C ATOM 81 O SER A 7 -13.812 4.099 -2.447 1.00 1.00 O ATOM 82 CB SER A 7 -11.311 4.954 -0.649 1.00 1.00 C ATOM 83 OG SER A 7 -10.546 5.033 0.551 1.00 1.00 O ATOM 0 H SER A 7 -10.607 2.494 -0.395 1.00 1.00 H new ATOM 0 HA SER A 7 -13.092 3.985 0.022 1.00 1.00 H new ATOM 0 HB2 SER A 7 -10.638 4.881 -1.503 1.00 1.00 H new ATOM 0 HB3 SER A 7 -11.885 5.872 -0.773 1.00 1.00 H new ATOM 0 HG SER A 7 -9.607 4.836 0.354 1.00 1.00 H new ATOM 89 N SER A 8 -12.120 2.635 -2.776 1.00 1.00 N ATOM 90 CA SER A 8 -12.433 2.411 -4.177 1.00 1.00 C ATOM 91 C SER A 8 -13.020 1.012 -4.364 1.00 1.00 C ATOM 92 O SER A 8 -12.630 0.073 -3.671 1.00 1.00 O ATOM 93 CB SER A 8 -11.191 2.588 -5.054 1.00 1.00 C ATOM 94 OG SER A 8 -10.690 3.921 -5.007 1.00 1.00 O ATOM 0 H SER A 8 -11.348 2.073 -2.416 1.00 1.00 H new ATOM 0 HA SER A 8 -13.171 3.152 -4.486 1.00 1.00 H new ATOM 0 HB2 SER A 8 -10.414 1.897 -4.726 1.00 1.00 H new ATOM 0 HB3 SER A 8 -11.435 2.328 -6.084 1.00 1.00 H new ATOM 0 HG SER A 8 -9.897 3.993 -5.578 1.00 1.00 H new ATOM 100 N PRO A 9 -13.973 0.912 -5.330 1.00 1.00 N ATOM 101 CA PRO A 9 -14.476 -0.384 -5.755 1.00 1.00 C ATOM 102 C PRO A 9 -13.457 -1.105 -6.638 1.00 1.00 C ATOM 103 O PRO A 9 -13.465 -2.333 -6.727 1.00 1.00 O ATOM 104 CB PRO A 9 -15.779 -0.082 -6.477 1.00 1.00 C ATOM 105 CG PRO A 9 -15.725 1.395 -6.835 1.00 1.00 C ATOM 106 CD PRO A 9 -14.594 2.026 -6.040 1.00 1.00 C ATOM 0 HA PRO A 9 -14.646 -1.064 -4.920 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -15.882 -0.697 -7.371 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -16.637 -0.299 -5.841 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -15.557 1.523 -7.904 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -16.673 1.879 -6.601 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -13.880 2.525 -6.695 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -14.969 2.778 -5.346 1.00 1.00 H new ATOM 114 N GLU A 10 -12.602 -0.313 -7.269 1.00 1.00 N ATOM 115 CA GLU A 10 -11.601 -0.859 -8.169 1.00 1.00 C ATOM 116 C GLU A 10 -10.436 -1.449 -7.372 1.00 1.00 C ATOM 117 O GLU A 10 -9.601 -2.164 -7.923 1.00 1.00 O ATOM 118 CB GLU A 10 -11.109 0.206 -9.152 1.00 1.00 C ATOM 119 CG GLU A 10 -12.234 0.647 -10.091 1.00 1.00 C ATOM 120 CD GLU A 10 -11.747 1.726 -11.060 1.00 1.00 C ATOM 121 OE1 GLU A 10 -11.707 2.911 -10.699 1.00 1.00 O ATOM 122 OE2 GLU A 10 -11.403 1.296 -12.226 1.00 1.00 O ATOM 0 H GLU A 10 -12.582 0.702 -7.174 1.00 1.00 H new ATOM 0 HA GLU A 10 -12.060 -1.659 -8.750 1.00 1.00 H new ATOM 0 HB2 GLU A 10 -10.731 1.068 -8.601 1.00 1.00 H new ATOM 0 HB3 GLU A 10 -10.277 -0.189 -9.735 1.00 1.00 H new ATOM 0 HG2 GLU A 10 -12.602 -0.212 -10.652 1.00 1.00 H new ATOM 0 HG3 GLU A 10 -13.072 1.029 -9.507 1.00 1.00 H new ATOM 129 N ASN A 11 -10.417 -1.126 -6.087 1.00 1.00 N ATOM 130 CA ASN A 11 -9.426 -1.695 -5.187 1.00 1.00 C ATOM 131 C ASN A 11 -9.559 -3.219 -5.185 1.00 1.00 C ATOM 132 O ASN A 11 -10.603 -3.754 -4.815 1.00 1.00 O ATOM 133 CB ASN A 11 -9.636 -1.200 -3.755 1.00 1.00 C ATOM 134 CG ASN A 11 -8.430 -1.538 -2.876 1.00 1.00 C ATOM 135 OD1 ASN A 11 -7.958 -2.663 -2.829 1.00 1.00 O ATOM 136 ND2 ASN A 11 -7.959 -0.506 -2.182 1.00 1.00 N ATOM 0 H ASN A 11 -11.071 -0.478 -5.647 1.00 1.00 H new ATOM 0 HA ASN A 11 -8.439 -1.388 -5.534 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -9.797 -0.122 -3.759 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -10.534 -1.655 -3.337 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -7.156 -0.630 -1.565 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -8.400 0.410 -2.267 1.00 1.00 H new ATOM 143 N PRO A 12 -8.458 -3.891 -5.616 1.00 1.00 N ATOM 144 CA PRO A 12 -8.508 -5.323 -5.868 1.00 1.00 C ATOM 145 C PRO A 12 -8.520 -6.110 -4.556 1.00 1.00 C ATOM 146 O PRO A 12 -8.820 -7.303 -4.547 1.00 1.00 O ATOM 147 CB PRO A 12 -7.286 -5.613 -6.724 1.00 1.00 C ATOM 148 CG PRO A 12 -6.351 -4.429 -6.532 1.00 1.00 C ATOM 149 CD PRO A 12 -7.144 -3.312 -5.872 1.00 1.00 C ATOM 0 HA PRO A 12 -9.420 -5.629 -6.381 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -6.807 -6.543 -6.418 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -7.562 -5.727 -7.772 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -5.500 -4.711 -5.912 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -5.951 -4.099 -7.491 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -6.670 -2.983 -4.948 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -7.216 -2.440 -6.522 1.00 1.00 H new ATOM 157 N CYS A 13 -8.191 -5.411 -3.480 1.00 1.00 N ATOM 158 CA CYS A 13 -8.217 -6.014 -2.158 1.00 1.00 C ATOM 159 C CYS A 13 -9.677 -6.178 -1.735 1.00 1.00 C ATOM 160 O CYS A 13 -10.002 -7.058 -0.938 1.00 1.00 O ATOM 161 CB CYS A 13 -7.417 -5.193 -1.145 1.00 1.00 C ATOM 162 SG CYS A 13 -5.669 -4.902 -1.602 1.00 1.00 S ATOM 0 H CYS A 13 -7.905 -4.432 -3.496 1.00 1.00 H new ATOM 0 HA CYS A 13 -7.737 -6.992 -2.192 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -7.908 -4.229 -1.011 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -7.446 -5.702 -0.182 1.00 1.00 H new ATOM 167 N CYS A 14 -10.521 -5.318 -2.286 1.00 1.00 N ATOM 168 CA CYS A 14 -11.934 -5.336 -1.950 1.00 1.00 C ATOM 169 C CYS A 14 -12.704 -5.899 -3.147 1.00 1.00 C ATOM 170 O CYS A 14 -12.255 -5.789 -4.286 1.00 1.00 O ATOM 171 CB CYS A 14 -12.438 -3.948 -1.550 1.00 1.00 C ATOM 172 SG CYS A 14 -11.938 -3.404 0.125 1.00 1.00 S ATOM 0 H CYS A 14 -10.253 -4.604 -2.963 1.00 1.00 H new ATOM 0 HA CYS A 14 -12.096 -5.974 -1.081 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -12.074 -3.221 -2.277 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -13.526 -3.941 -1.609 1.00 1.00 H new ATOM 177 N ASP A 15 -13.852 -6.490 -2.845 1.00 1.00 N ATOM 178 CA ASP A 15 -14.876 -6.693 -3.855 1.00 1.00 C ATOM 179 C ASP A 15 -15.823 -5.490 -3.863 1.00 1.00 C ATOM 180 O ASP A 15 -16.103 -4.908 -2.817 1.00 1.00 O ATOM 181 CB ASP A 15 -15.704 -7.943 -3.557 1.00 1.00 C ATOM 182 CG ASP A 15 -16.612 -8.406 -4.699 1.00 1.00 C ATOM 183 OD1 ASP A 15 -17.655 -7.794 -4.974 1.00 1.00 O ATOM 184 OD2 ASP A 15 -16.204 -9.456 -5.328 1.00 1.00 O ATOM 0 H ASP A 15 -14.095 -6.834 -1.916 1.00 1.00 H new ATOM 0 HA ASP A 15 -14.380 -6.810 -4.819 1.00 1.00 H new ATOM 0 HB2 ASP A 15 -15.026 -8.757 -3.300 1.00 1.00 H new ATOM 0 HB3 ASP A 15 -16.320 -7.751 -2.678 1.00 1.00 H new ATOM 189 N ALA A 16 -16.289 -5.153 -5.057 1.00 1.00 N ATOM 190 CA ALA A 16 -17.054 -3.932 -5.244 1.00 1.00 C ATOM 191 C ALA A 16 -18.410 -4.071 -4.547 1.00 1.00 C ATOM 192 O ALA A 16 -18.949 -3.095 -4.030 1.00 1.00 O ATOM 193 CB ALA A 16 -17.195 -3.641 -6.739 1.00 1.00 C ATOM 0 H ALA A 16 -16.151 -5.704 -5.904 1.00 1.00 H new ATOM 0 HA ALA A 16 -16.538 -3.084 -4.794 1.00 1.00 H new ATOM 0 HB1 ALA A 16 -17.769 -2.725 -6.879 1.00 1.00 H new ATOM 0 HB2 ALA A 16 -16.206 -3.521 -7.181 1.00 1.00 H new ATOM 0 HB3 ALA A 16 -17.711 -4.470 -7.224 1.00 1.00 H new ATOM 199 N ALA A 17 -18.920 -5.294 -4.555 1.00 1.00 N ATOM 200 CA ALA A 17 -20.280 -5.540 -4.108 1.00 1.00 C ATOM 201 C ALA A 17 -20.352 -5.373 -2.589 1.00 1.00 C ATOM 202 O ALA A 17 -21.314 -4.813 -2.067 1.00 1.00 O ATOM 203 CB ALA A 17 -20.723 -6.932 -4.563 1.00 1.00 C ATOM 0 H ALA A 17 -18.416 -6.125 -4.864 1.00 1.00 H new ATOM 0 HA ALA A 17 -20.966 -4.818 -4.551 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -21.744 -7.117 -4.228 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -20.683 -6.989 -5.651 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -20.059 -7.683 -4.135 1.00 1.00 H new ATOM 209 N THR A 18 -19.320 -5.869 -1.922 1.00 1.00 N ATOM 210 CA THR A 18 -19.293 -5.859 -0.470 1.00 1.00 C ATOM 211 C THR A 18 -18.547 -4.624 0.042 1.00 1.00 C ATOM 212 O THR A 18 -18.768 -4.184 1.168 1.00 1.00 O ATOM 213 CB THR A 18 -18.678 -7.178 0.001 1.00 1.00 C ATOM 214 OG1 THR A 18 -17.277 -6.990 -0.174 1.00 1.00 O ATOM 215 CG2 THR A 18 -19.018 -8.346 -0.927 1.00 1.00 C ATOM 0 H THR A 18 -18.496 -6.280 -2.361 1.00 1.00 H new ATOM 0 HA THR A 18 -20.299 -5.787 -0.057 1.00 1.00 H new ATOM 0 HB THR A 18 -19.027 -7.402 1.009 1.00 1.00 H new ATOM 0 HG1 THR A 18 -16.801 -7.798 0.109 1.00 1.00 H new ATOM 0 HG21 THR A 18 -18.557 -9.258 -0.548 1.00 1.00 H new ATOM 0 HG22 THR A 18 -20.100 -8.475 -0.968 1.00 1.00 H new ATOM 0 HG23 THR A 18 -18.640 -8.138 -1.928 1.00 1.00 H new ATOM 223 N CYS A 19 -17.680 -4.101 -0.812 1.00 1.00 N ATOM 224 CA CYS A 19 -16.932 -2.900 -0.478 1.00 1.00 C ATOM 225 C CYS A 19 -15.891 -3.262 0.583 1.00 1.00 C ATOM 226 O CYS A 19 -15.362 -2.385 1.264 1.00 1.00 O ATOM 227 CB CYS A 19 -17.853 -1.772 -0.012 1.00 1.00 C ATOM 228 SG CYS A 19 -17.260 -0.086 -0.404 1.00 1.00 S ATOM 0 H CYS A 19 -17.478 -4.486 -1.735 1.00 1.00 H new ATOM 0 HA CYS A 19 -16.427 -2.524 -1.368 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -18.834 -1.912 -0.466 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -17.987 -1.853 1.067 1.00 1.00 H new ATOM 233 N LYS A 20 -15.629 -4.557 0.692 1.00 1.00 N ATOM 234 CA LYS A 20 -14.885 -5.077 1.826 1.00 1.00 C ATOM 235 C LYS A 20 -13.876 -6.116 1.335 1.00 1.00 C ATOM 236 O LYS A 20 -14.000 -6.632 0.225 1.00 1.00 O ATOM 237 CB LYS A 20 -15.840 -5.607 2.897 1.00 1.00 C ATOM 238 CG LYS A 20 -15.570 -4.943 4.249 1.00 1.00 C ATOM 239 CD LYS A 20 -16.680 -5.269 5.251 1.00 1.00 C ATOM 240 CE LYS A 20 -17.908 -4.389 5.013 1.00 1.00 C ATOM 241 NZ LYS A 20 -18.895 -4.570 6.101 1.00 1.00 N ATOM 0 H LYS A 20 -15.919 -5.261 0.013 1.00 1.00 H new ATOM 0 HA LYS A 20 -14.316 -4.280 2.305 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -16.871 -5.420 2.595 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -15.726 -6.687 2.989 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -14.611 -5.283 4.640 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -15.497 -3.863 4.120 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -16.958 -6.319 5.162 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -16.313 -5.121 6.267 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -17.607 -3.343 4.957 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -18.363 -4.641 4.055 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -19.831 -4.253 5.777 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -18.942 -5.575 6.364 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -18.607 -4.009 6.928 1.00 1.00 H new ATOM 254 N LEU A 21 -12.897 -6.392 2.184 1.00 1.00 N ATOM 255 CA LEU A 21 -11.760 -7.202 1.780 1.00 1.00 C ATOM 256 C LEU A 21 -12.252 -8.586 1.350 1.00 1.00 C ATOM 257 O LEU A 21 -13.086 -9.188 2.023 1.00 1.00 O ATOM 258 CB LEU A 21 -10.707 -7.242 2.889 1.00 1.00 C ATOM 259 CG LEU A 21 -10.166 -5.886 3.348 1.00 1.00 C ATOM 260 CD1 LEU A 21 -9.551 -5.986 4.745 1.00 1.00 C ATOM 261 CD2 LEU A 21 -9.180 -5.315 2.327 1.00 1.00 C ATOM 0 H LEU A 21 -12.868 -6.069 3.151 1.00 1.00 H new ATOM 0 HA LEU A 21 -11.264 -6.756 0.918 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -11.136 -7.751 3.752 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -9.869 -7.848 2.545 1.00 1.00 H new ATOM 0 HG LEU A 21 -11.001 -5.189 3.413 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -9.174 -5.009 5.047 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -10.310 -6.317 5.454 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -8.730 -6.703 4.731 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -8.811 -4.351 2.677 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.343 -6.002 2.206 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -9.683 -5.184 1.369 1.00 1.00 H new ATOM 273 N ARG A 22 -11.715 -9.049 0.231 1.00 1.00 N ATOM 274 CA ARG A 22 -11.955 -10.414 -0.205 1.00 1.00 C ATOM 275 C ARG A 22 -10.978 -11.371 0.481 1.00 1.00 C ATOM 276 O ARG A 22 -11.395 -12.280 1.196 1.00 1.00 O ATOM 277 CB ARG A 22 -11.802 -10.541 -1.723 1.00 1.00 C ATOM 278 CG ARG A 22 -12.150 -9.225 -2.422 1.00 1.00 C ATOM 279 CD ARG A 22 -12.400 -9.446 -3.915 1.00 1.00 C ATOM 280 NE ARG A 22 -11.158 -9.914 -4.572 1.00 1.00 N ATOM 281 CZ ARG A 22 -11.106 -10.401 -5.830 1.00 1.00 C ATOM 282 NH1 ARG A 22 -12.203 -10.390 -6.616 1.00 1.00 N ATOM 283 NH2 ARG A 22 -9.965 -10.890 -6.279 1.00 1.00 N ATOM 0 H ARG A 22 -11.114 -8.503 -0.387 1.00 1.00 H new ATOM 0 HA ARG A 22 -12.977 -10.675 0.070 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -10.778 -10.826 -1.966 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -12.451 -11.335 -2.092 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -13.036 -8.788 -1.962 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -11.337 -8.512 -2.288 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -13.194 -10.180 -4.055 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -12.738 -8.518 -4.377 1.00 1.00 H new ATOM 0 HE ARG A 22 -10.288 -9.865 -4.041 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -13.081 -10.011 -6.261 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -12.154 -10.760 -7.565 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -9.141 -10.896 -5.678 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -9.907 -11.262 -7.227 1.00 1.00 H new ATOM 296 N PRO A 23 -9.664 -11.126 0.232 1.00 1.00 N ATOM 297 CA PRO A 23 -8.658 -12.151 0.453 1.00 1.00 C ATOM 298 C PRO A 23 -8.377 -12.331 1.946 1.00 1.00 C ATOM 299 O PRO A 23 -9.074 -11.761 2.786 1.00 1.00 O ATOM 300 CB PRO A 23 -7.440 -11.682 -0.327 1.00 1.00 C ATOM 301 CG PRO A 23 -7.650 -10.196 -0.573 1.00 1.00 C ATOM 302 CD PRO A 23 -9.103 -9.873 -0.264 1.00 1.00 C ATOM 0 HA PRO A 23 -8.979 -13.135 0.112 1.00 1.00 H new ATOM 0 HB2 PRO A 23 -6.524 -11.859 0.236 1.00 1.00 H new ATOM 0 HB3 PRO A 23 -7.346 -12.224 -1.268 1.00 1.00 H new ATOM 0 HG2 PRO A 23 -6.985 -9.607 0.059 1.00 1.00 H new ATOM 0 HG3 PRO A 23 -7.414 -9.943 -1.607 1.00 1.00 H new ATOM 0 HD2 PRO A 23 -9.183 -9.081 0.481 1.00 1.00 H new ATOM 0 HD3 PRO A 23 -9.630 -9.528 -1.154 1.00 1.00 H new ATOM 310 N GLY A 24 -7.357 -13.125 2.232 1.00 1.00 N ATOM 311 CA GLY A 24 -6.794 -13.169 3.572 1.00 1.00 C ATOM 312 C GLY A 24 -6.019 -11.886 3.882 1.00 1.00 C ATOM 313 O GLY A 24 -4.811 -11.926 4.107 1.00 1.00 O ATOM 0 H GLY A 24 -6.905 -13.744 1.559 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -7.593 -13.301 4.302 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -6.132 -14.030 3.664 1.00 1.00 H new ATOM 317 N ALA A 25 -6.747 -10.779 3.885 1.00 1.00 N ATOM 318 CA ALA A 25 -6.118 -9.469 3.863 1.00 1.00 C ATOM 319 C ALA A 25 -6.449 -8.727 5.159 1.00 1.00 C ATOM 320 O ALA A 25 -7.416 -9.063 5.841 1.00 1.00 O ATOM 321 CB ALA A 25 -6.575 -8.704 2.619 1.00 1.00 C ATOM 0 H ALA A 25 -7.767 -10.762 3.902 1.00 1.00 H new ATOM 0 HA ALA A 25 -5.034 -9.565 3.806 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -6.103 -7.721 2.602 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -6.289 -9.259 1.725 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -7.658 -8.586 2.642 1.00 1.00 H new ATOM 327 N GLN A 26 -5.628 -7.732 5.459 1.00 1.00 N ATOM 328 CA GLN A 26 -5.791 -6.972 6.687 1.00 1.00 C ATOM 329 C GLN A 26 -6.264 -5.550 6.373 1.00 1.00 C ATOM 330 O GLN A 26 -7.076 -4.986 7.105 1.00 1.00 O ATOM 331 CB GLN A 26 -4.493 -6.951 7.496 1.00 1.00 C ATOM 332 CG GLN A 26 -4.301 -8.263 8.260 1.00 1.00 C ATOM 333 CD GLN A 26 -5.181 -8.301 9.511 1.00 1.00 C ATOM 334 OE1 GLN A 26 -6.189 -8.988 9.573 1.00 1.00 O ATOM 335 NE2 GLN A 26 -4.746 -7.528 10.502 1.00 1.00 N ATOM 0 H GLN A 26 -4.848 -7.434 4.873 1.00 1.00 H new ATOM 0 HA GLN A 26 -6.552 -7.462 7.295 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -3.647 -6.788 6.828 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -4.511 -6.117 8.198 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -4.546 -9.105 7.612 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -3.254 -8.373 8.543 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -3.895 -6.979 10.384 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -5.264 -7.485 11.380 1.00 1.00 H new ATOM 344 N CYS A 27 -5.735 -5.012 5.283 1.00 1.00 N ATOM 345 CA CYS A 27 -6.075 -3.660 4.877 1.00 1.00 C ATOM 346 C CYS A 27 -6.275 -3.649 3.360 1.00 1.00 C ATOM 347 O CYS A 27 -5.886 -4.593 2.673 1.00 1.00 O ATOM 348 CB CYS A 27 -5.010 -2.654 5.318 1.00 1.00 C ATOM 349 SG CYS A 27 -3.293 -3.107 4.876 1.00 1.00 S ATOM 0 H CYS A 27 -5.074 -5.488 4.670 1.00 1.00 H new ATOM 0 HA CYS A 27 -6.999 -3.352 5.366 1.00 1.00 H new ATOM 0 HB2 CYS A 27 -5.240 -1.685 4.875 1.00 1.00 H new ATOM 0 HB3 CYS A 27 -5.071 -2.532 6.399 1.00 1.00 H new ATOM 354 N GLY A 28 -6.882 -2.573 2.882 1.00 1.00 N ATOM 355 CA GLY A 28 -7.073 -2.394 1.453 1.00 1.00 C ATOM 356 C GLY A 28 -6.200 -1.256 0.922 1.00 1.00 C ATOM 357 O GLY A 28 -5.915 -1.194 -0.273 1.00 1.00 O ATOM 0 H GLY A 28 -7.248 -1.816 3.459 1.00 1.00 H new ATOM 0 HA2 GLY A 28 -6.828 -3.319 0.931 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -8.122 -2.180 1.247 1.00 1.00 H new ATOM 361 N GLU A 29 -5.799 -0.383 1.836 1.00 1.00 N ATOM 362 CA GLU A 29 -5.261 0.910 1.450 1.00 1.00 C ATOM 363 C GLU A 29 -4.168 1.343 2.429 1.00 1.00 C ATOM 364 O GLU A 29 -4.156 0.911 3.582 1.00 1.00 O ATOM 365 CB GLU A 29 -6.367 1.962 1.362 1.00 1.00 C ATOM 366 CG GLU A 29 -7.261 1.717 0.144 1.00 1.00 C ATOM 367 CD GLU A 29 -8.222 2.888 -0.076 1.00 1.00 C ATOM 368 OE1 GLU A 29 -8.211 3.783 0.853 1.00 1.00 O ATOM 369 OE2 GLU A 29 -8.935 2.923 -1.089 1.00 1.00 O ATOM 0 H GLU A 29 -5.836 -0.546 2.842 1.00 1.00 H new ATOM 0 HA GLU A 29 -4.818 0.815 0.459 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -6.969 1.939 2.270 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.924 2.956 1.299 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -6.643 1.578 -0.743 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -7.829 0.797 0.284 1.00 1.00 H new ATOM 376 N GLY A 30 -3.277 2.191 1.937 1.00 1.00 N ATOM 377 CA GLY A 30 -2.147 2.636 2.734 1.00 1.00 C ATOM 378 C GLY A 30 -0.825 2.336 2.026 1.00 1.00 C ATOM 379 O GLY A 30 -0.724 1.366 1.275 1.00 1.00 O ATOM 0 H GLY A 30 -3.315 2.582 0.996 1.00 1.00 H new ATOM 0 HA2 GLY A 30 -2.229 3.707 2.921 1.00 1.00 H new ATOM 0 HA3 GLY A 30 -2.164 2.140 3.705 1.00 1.00 H new ATOM 383 N LEU A 31 0.158 3.185 2.290 1.00 1.00 N ATOM 384 CA LEU A 31 1.459 3.043 1.661 1.00 1.00 C ATOM 385 C LEU A 31 2.123 1.757 2.159 1.00 1.00 C ATOM 386 O LEU A 31 2.862 1.108 1.419 1.00 1.00 O ATOM 387 CB LEU A 31 2.303 4.298 1.886 1.00 1.00 C ATOM 388 CG LEU A 31 2.077 5.445 0.900 1.00 1.00 C ATOM 389 CD1 LEU A 31 2.670 5.114 -0.471 1.00 1.00 C ATOM 390 CD2 LEU A 31 0.592 5.806 0.810 1.00 1.00 C ATOM 0 H LEU A 31 0.079 3.974 2.932 1.00 1.00 H new ATOM 0 HA LEU A 31 1.352 2.949 0.580 1.00 1.00 H new ATOM 0 HB2 LEU A 31 2.108 4.667 2.893 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.355 4.015 1.849 1.00 1.00 H new ATOM 0 HG LEU A 31 2.601 6.325 1.274 1.00 1.00 H new ATOM 0 HD11 LEU A 31 2.496 5.946 -1.153 1.00 1.00 H new ATOM 0 HD12 LEU A 31 3.742 4.944 -0.372 1.00 1.00 H new ATOM 0 HD13 LEU A 31 2.195 4.216 -0.865 1.00 1.00 H new ATOM 0 HD21 LEU A 31 0.459 6.624 0.102 1.00 1.00 H new ATOM 0 HD22 LEU A 31 0.026 4.938 0.472 1.00 1.00 H new ATOM 0 HD23 LEU A 31 0.232 6.113 1.792 1.00 1.00 H new ATOM 402 N CYS A 32 1.836 1.427 3.410 1.00 1.00 N ATOM 403 CA CYS A 32 2.475 0.289 4.049 1.00 1.00 C ATOM 404 C CYS A 32 1.524 -0.906 3.962 1.00 1.00 C ATOM 405 O CYS A 32 1.771 -1.946 4.572 1.00 1.00 O ATOM 406 CB CYS A 32 2.870 0.600 5.494 1.00 1.00 C ATOM 407 SG CYS A 32 3.795 -0.733 6.340 1.00 1.00 S ATOM 0 H CYS A 32 1.170 1.928 3.998 1.00 1.00 H new ATOM 0 HA CYS A 32 3.404 0.052 3.531 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.476 1.506 5.503 1.00 1.00 H new ATOM 0 HB3 CYS A 32 1.967 0.815 6.065 1.00 1.00 H new ATOM 412 N CYS A 33 0.458 -0.720 3.199 1.00 1.00 N ATOM 413 CA CYS A 33 -0.508 -1.785 2.987 1.00 1.00 C ATOM 414 C CYS A 33 -0.126 -2.532 1.707 1.00 1.00 C ATOM 415 O CYS A 33 -0.635 -2.224 0.630 1.00 1.00 O ATOM 416 CB CYS A 33 -1.939 -1.248 2.930 1.00 1.00 C ATOM 417 SG CYS A 33 -3.240 -2.535 2.891 1.00 1.00 S ATOM 0 H CYS A 33 0.241 0.153 2.719 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.483 -2.475 3.830 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -2.107 -0.608 3.796 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -2.042 -0.620 2.045 1.00 1.00 H new ATOM 422 N GLU A 34 0.766 -3.498 1.866 1.00 1.00 N ATOM 423 CA GLU A 34 1.341 -4.182 0.721 1.00 1.00 C ATOM 424 C GLU A 34 0.927 -5.655 0.719 1.00 1.00 C ATOM 425 O GLU A 34 1.077 -6.348 1.724 1.00 1.00 O ATOM 426 CB GLU A 34 2.865 -4.042 0.708 1.00 1.00 C ATOM 427 CG GLU A 34 3.283 -2.584 0.911 1.00 1.00 C ATOM 428 CD GLU A 34 4.805 -2.441 0.875 1.00 1.00 C ATOM 429 OE1 GLU A 34 5.511 -3.126 1.630 1.00 1.00 O ATOM 430 OE2 GLU A 34 5.252 -1.580 0.025 1.00 1.00 O ATOM 0 H GLU A 34 1.105 -3.823 2.771 1.00 1.00 H new ATOM 0 HA GLU A 34 0.957 -3.716 -0.186 1.00 1.00 H new ATOM 0 HB2 GLU A 34 3.297 -4.661 1.494 1.00 1.00 H new ATOM 0 HB3 GLU A 34 3.259 -4.409 -0.240 1.00 1.00 H new ATOM 0 HG2 GLU A 34 2.837 -1.963 0.134 1.00 1.00 H new ATOM 0 HG3 GLU A 34 2.903 -2.222 1.866 1.00 1.00 H new ATOM 437 N GLN A 35 0.412 -6.090 -0.422 1.00 1.00 N ATOM 438 CA GLN A 35 -0.323 -7.342 -0.482 1.00 1.00 C ATOM 439 C GLN A 35 -1.566 -7.272 0.406 1.00 1.00 C ATOM 440 O GLN A 35 -1.999 -8.283 0.957 1.00 1.00 O ATOM 441 CB GLN A 35 0.569 -8.520 -0.085 1.00 1.00 C ATOM 442 CG GLN A 35 0.097 -9.814 -0.752 1.00 1.00 C ATOM 443 CD GLN A 35 0.892 -11.016 -0.239 1.00 1.00 C ATOM 444 OE1 GLN A 35 0.466 -11.746 0.642 1.00 1.00 O ATOM 445 NE2 GLN A 35 2.068 -11.182 -0.837 1.00 1.00 N ATOM 0 H GLN A 35 0.489 -5.598 -1.312 1.00 1.00 H new ATOM 0 HA GLN A 35 -0.645 -7.502 -1.511 1.00 1.00 H new ATOM 0 HB2 GLN A 35 1.600 -8.313 -0.373 1.00 1.00 H new ATOM 0 HB3 GLN A 35 0.558 -8.640 0.998 1.00 1.00 H new ATOM 0 HG2 GLN A 35 -0.964 -9.964 -0.553 1.00 1.00 H new ATOM 0 HG3 GLN A 35 0.211 -9.733 -1.833 1.00 1.00 H new ATOM 0 HE21 GLN A 35 2.365 -10.535 -1.567 1.00 1.00 H new ATOM 0 HE22 GLN A 35 2.673 -11.957 -0.565 1.00 1.00 H new ATOM 454 N CYS A 36 -2.107 -6.067 0.518 1.00 1.00 N ATOM 455 CA CYS A 36 -3.360 -5.873 1.227 1.00 1.00 C ATOM 456 C CYS A 36 -3.134 -6.206 2.704 1.00 1.00 C ATOM 457 O CYS A 36 -4.070 -6.576 3.410 1.00 1.00 O ATOM 458 CB CYS A 36 -4.489 -6.707 0.620 1.00 1.00 C ATOM 459 SG CYS A 36 -4.656 -6.566 -1.198 1.00 1.00 S ATOM 0 H CYS A 36 -1.700 -5.216 0.130 1.00 1.00 H new ATOM 0 HA CYS A 36 -3.675 -4.834 1.134 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -4.326 -7.754 0.876 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -5.430 -6.409 1.081 1.00 1.00 H new ATOM 464 N LYS A 37 -1.886 -6.063 3.125 1.00 1.00 N ATOM 465 CA LYS A 37 -1.493 -6.489 4.457 1.00 1.00 C ATOM 466 C LYS A 37 -0.492 -5.486 5.035 1.00 1.00 C ATOM 467 O LYS A 37 0.095 -4.696 4.297 1.00 1.00 O ATOM 468 CB LYS A 37 -0.974 -7.928 4.429 1.00 1.00 C ATOM 469 CG LYS A 37 -2.128 -8.925 4.306 1.00 1.00 C ATOM 470 CD LYS A 37 -1.614 -10.365 4.341 1.00 1.00 C ATOM 471 CE LYS A 37 -1.391 -10.833 5.781 1.00 1.00 C ATOM 472 NZ LYS A 37 -0.964 -12.250 5.806 1.00 1.00 N ATOM 0 H LYS A 37 -1.134 -5.658 2.567 1.00 1.00 H new ATOM 0 HA LYS A 37 -2.356 -6.499 5.123 1.00 1.00 H new ATOM 0 HB2 LYS A 37 -0.288 -8.055 3.591 1.00 1.00 H new ATOM 0 HB3 LYS A 37 -0.408 -8.132 5.338 1.00 1.00 H new ATOM 0 HG2 LYS A 37 -2.837 -8.768 5.119 1.00 1.00 H new ATOM 0 HG3 LYS A 37 -2.667 -8.750 3.375 1.00 1.00 H new ATOM 0 HD2 LYS A 37 -2.330 -11.023 3.848 1.00 1.00 H new ATOM 0 HD3 LYS A 37 -0.680 -10.435 3.783 1.00 1.00 H new ATOM 0 HE2 LYS A 37 -0.634 -10.211 6.259 1.00 1.00 H new ATOM 0 HE3 LYS A 37 -2.310 -10.714 6.355 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 -0.817 -12.551 6.791 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 -1.699 -12.842 5.369 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 -0.075 -12.354 5.276 1.00 1.00 H new ATOM 485 N PHE A 38 -0.329 -5.550 6.348 1.00 1.00 N ATOM 486 CA PHE A 38 0.533 -4.609 7.042 1.00 1.00 C ATOM 487 C PHE A 38 2.003 -5.011 6.909 1.00 1.00 C ATOM 488 O PHE A 38 2.480 -5.882 7.636 1.00 1.00 O ATOM 489 CB PHE A 38 0.138 -4.646 8.520 1.00 1.00 C ATOM 490 CG PHE A 38 -1.140 -3.869 8.841 1.00 1.00 C ATOM 491 CD1 PHE A 38 -2.323 -4.244 8.284 1.00 1.00 C ATOM 492 CD2 PHE A 38 -1.094 -2.803 9.685 1.00 1.00 C ATOM 493 CE1 PHE A 38 -3.508 -3.523 8.584 1.00 1.00 C ATOM 494 CE2 PHE A 38 -2.279 -2.082 9.984 1.00 1.00 C ATOM 495 CZ PHE A 38 -3.463 -2.457 9.427 1.00 1.00 C ATOM 0 H PHE A 38 -0.780 -6.239 6.950 1.00 1.00 H new ATOM 0 HA PHE A 38 0.416 -3.613 6.615 1.00 1.00 H new ATOM 0 HB2 PHE A 38 0.006 -5.684 8.825 1.00 1.00 H new ATOM 0 HB3 PHE A 38 0.957 -4.241 9.115 1.00 1.00 H new ATOM 0 HD1 PHE A 38 -2.360 -5.090 7.614 1.00 1.00 H new ATOM 0 HD2 PHE A 38 -0.155 -2.505 10.128 1.00 1.00 H new ATOM 0 HE1 PHE A 38 -4.447 -3.821 8.142 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -2.241 -1.236 10.654 1.00 1.00 H new ATOM 0 HZ PHE A 38 -4.365 -1.909 9.654 1.00 1.00 H new ATOM 505 N SER A 39 2.681 -4.359 5.975 1.00 1.00 N ATOM 506 CA SER A 39 4.020 -4.773 5.596 1.00 1.00 C ATOM 507 C SER A 39 5.008 -4.439 6.715 1.00 1.00 C ATOM 508 O SER A 39 4.714 -3.619 7.582 1.00 1.00 O ATOM 509 CB SER A 39 4.453 -4.106 4.288 1.00 1.00 C ATOM 510 OG SER A 39 5.865 -3.936 4.218 1.00 1.00 O ATOM 0 H SER A 39 2.327 -3.547 5.470 1.00 1.00 H new ATOM 0 HA SER A 39 4.013 -5.851 5.437 1.00 1.00 H new ATOM 0 HB2 SER A 39 4.118 -4.710 3.445 1.00 1.00 H new ATOM 0 HB3 SER A 39 3.966 -3.135 4.198 1.00 1.00 H new ATOM 0 HG SER A 39 6.095 -3.011 4.446 1.00 1.00 H new ATOM 516 N ARG A 40 6.160 -5.092 6.658 1.00 1.00 N ATOM 517 CA ARG A 40 6.968 -5.288 7.849 1.00 1.00 C ATOM 518 C ARG A 40 8.035 -4.196 7.953 1.00 1.00 C ATOM 519 O ARG A 40 8.379 -3.564 6.956 1.00 1.00 O ATOM 520 CB ARG A 40 7.650 -6.657 7.833 1.00 1.00 C ATOM 521 CG ARG A 40 8.601 -6.783 6.640 1.00 1.00 C ATOM 522 CD ARG A 40 9.619 -7.902 6.866 1.00 1.00 C ATOM 523 NE ARG A 40 10.472 -8.059 5.666 1.00 1.00 N ATOM 524 CZ ARG A 40 10.164 -8.853 4.618 1.00 1.00 C ATOM 525 NH1 ARG A 40 8.948 -9.432 4.531 1.00 1.00 N ATOM 526 NH2 ARG A 40 11.070 -9.052 3.680 1.00 1.00 N ATOM 0 H ARG A 40 6.552 -5.492 5.806 1.00 1.00 H new ATOM 0 HA ARG A 40 6.304 -5.235 8.712 1.00 1.00 H new ATOM 0 HB2 ARG A 40 8.204 -6.802 8.761 1.00 1.00 H new ATOM 0 HB3 ARG A 40 6.896 -7.442 7.786 1.00 1.00 H new ATOM 0 HG2 ARG A 40 8.029 -6.984 5.734 1.00 1.00 H new ATOM 0 HG3 ARG A 40 9.122 -5.838 6.485 1.00 1.00 H new ATOM 0 HD2 ARG A 40 10.237 -7.673 7.734 1.00 1.00 H new ATOM 0 HD3 ARG A 40 9.102 -8.838 7.080 1.00 1.00 H new ATOM 0 HE ARG A 40 11.346 -7.535 5.629 1.00 1.00 H new ATOM 0 HH11 ARG A 40 8.253 -9.271 5.260 1.00 1.00 H new ATOM 0 HH12 ARG A 40 8.724 -10.030 3.736 1.00 1.00 H new ATOM 0 HH21 ARG A 40 11.986 -8.609 3.753 1.00 1.00 H new ATOM 0 HH22 ARG A 40 10.855 -9.649 2.881 1.00 1.00 H new ATOM 539 N ALA A 41 8.528 -4.009 9.168 1.00 1.00 N ATOM 540 CA ALA A 41 9.396 -2.880 9.458 1.00 1.00 C ATOM 541 C ALA A 41 10.665 -2.987 8.611 1.00 1.00 C ATOM 542 O ALA A 41 11.435 -3.934 8.759 1.00 1.00 O ATOM 543 CB ALA A 41 9.697 -2.838 10.957 1.00 1.00 C ATOM 0 H ALA A 41 8.343 -4.620 9.963 1.00 1.00 H new ATOM 0 HA ALA A 41 8.905 -1.942 9.199 1.00 1.00 H new ATOM 0 HB1 ALA A 41 10.348 -1.991 11.174 1.00 1.00 H new ATOM 0 HB2 ALA A 41 8.765 -2.731 11.512 1.00 1.00 H new ATOM 0 HB3 ALA A 41 10.193 -3.762 11.255 1.00 1.00 H new ATOM 549 N GLY A 42 10.843 -2.003 7.742 1.00 1.00 N ATOM 550 CA GLY A 42 12.075 -1.895 6.977 1.00 1.00 C ATOM 551 C GLY A 42 11.817 -2.133 5.488 1.00 1.00 C ATOM 552 O GLY A 42 12.664 -1.824 4.651 1.00 1.00 O ATOM 0 H GLY A 42 10.156 -1.274 7.550 1.00 1.00 H new ATOM 0 HA2 GLY A 42 12.511 -0.907 7.121 1.00 1.00 H new ATOM 0 HA3 GLY A 42 12.801 -2.620 7.345 1.00 1.00 H new ATOM 556 N LYS A 43 10.646 -2.682 5.203 1.00 1.00 N ATOM 557 CA LYS A 43 10.210 -2.843 3.825 1.00 1.00 C ATOM 558 C LYS A 43 9.675 -1.508 3.305 1.00 1.00 C ATOM 559 O LYS A 43 8.953 -0.805 4.013 1.00 1.00 O ATOM 560 CB LYS A 43 9.208 -3.994 3.713 1.00 1.00 C ATOM 561 CG LYS A 43 8.845 -4.262 2.250 1.00 1.00 C ATOM 562 CD LYS A 43 8.030 -5.550 2.116 1.00 1.00 C ATOM 563 CE LYS A 43 8.947 -6.765 1.956 1.00 1.00 C ATOM 564 NZ LYS A 43 8.153 -8.015 1.953 1.00 1.00 N ATOM 0 H LYS A 43 9.985 -3.021 5.902 1.00 1.00 H new ATOM 0 HA LYS A 43 11.050 -3.119 3.188 1.00 1.00 H new ATOM 0 HB2 LYS A 43 9.631 -4.895 4.158 1.00 1.00 H new ATOM 0 HB3 LYS A 43 8.307 -3.753 4.277 1.00 1.00 H new ATOM 0 HG2 LYS A 43 8.274 -3.423 1.853 1.00 1.00 H new ATOM 0 HG3 LYS A 43 9.754 -4.339 1.654 1.00 1.00 H new ATOM 0 HD2 LYS A 43 7.400 -5.679 2.996 1.00 1.00 H new ATOM 0 HD3 LYS A 43 7.365 -5.476 1.256 1.00 1.00 H new ATOM 0 HE2 LYS A 43 9.511 -6.683 1.027 1.00 1.00 H new ATOM 0 HE3 LYS A 43 9.673 -6.790 2.769 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 8.793 -8.833 1.895 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 7.595 -8.074 2.829 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 7.513 -8.018 1.133 1.00 1.00 H new ATOM 577 N ILE A 44 10.047 -1.197 2.072 1.00 1.00 N ATOM 578 CA ILE A 44 9.858 0.145 1.549 1.00 1.00 C ATOM 579 C ILE A 44 8.369 0.376 1.278 1.00 1.00 C ATOM 580 O ILE A 44 7.732 -0.412 0.581 1.00 1.00 O ATOM 581 CB ILE A 44 10.748 0.374 0.325 1.00 1.00 C ATOM 582 CG1 ILE A 44 12.139 0.856 0.742 1.00 1.00 C ATOM 583 CG2 ILE A 44 10.083 1.331 -0.666 1.00 1.00 C ATOM 584 CD1 ILE A 44 12.863 -0.209 1.568 1.00 1.00 C ATOM 0 H ILE A 44 10.479 -1.852 1.420 1.00 1.00 H new ATOM 0 HA ILE A 44 10.169 0.888 2.284 1.00 1.00 H new ATOM 0 HB ILE A 44 10.877 -0.580 -0.187 1.00 1.00 H new ATOM 0 HG12 ILE A 44 12.726 1.095 -0.145 1.00 1.00 H new ATOM 0 HG13 ILE A 44 12.051 1.774 1.323 1.00 1.00 H new ATOM 0 HG21 ILE A 44 10.737 1.476 -1.526 1.00 1.00 H new ATOM 0 HG22 ILE A 44 9.134 0.909 -0.998 1.00 1.00 H new ATOM 0 HG23 ILE A 44 9.903 2.290 -0.181 1.00 1.00 H new ATOM 0 HD11 ILE A 44 13.849 0.159 1.852 1.00 1.00 H new ATOM 0 HD12 ILE A 44 12.285 -0.428 2.466 1.00 1.00 H new ATOM 0 HD13 ILE A 44 12.971 -1.118 0.976 1.00 1.00 H new ATOM 596 N CYS A 45 7.860 1.460 1.843 1.00 1.00 N ATOM 597 CA CYS A 45 6.462 1.813 1.660 1.00 1.00 C ATOM 598 C CYS A 45 6.346 2.687 0.410 1.00 1.00 C ATOM 599 O CYS A 45 5.376 2.577 -0.340 1.00 1.00 O ATOM 600 CB CYS A 45 5.887 2.505 2.897 1.00 1.00 C ATOM 601 SG CYS A 45 6.616 4.143 3.267 1.00 1.00 S ATOM 0 H CYS A 45 8.390 2.106 2.428 1.00 1.00 H new ATOM 0 HA CYS A 45 5.871 0.908 1.524 1.00 1.00 H new ATOM 0 HB2 CYS A 45 4.812 2.623 2.763 1.00 1.00 H new ATOM 0 HB3 CYS A 45 6.031 1.855 3.760 1.00 1.00 H new ATOM 606 N ARG A 46 7.346 3.535 0.225 1.00 1.00 N ATOM 607 CA ARG A 46 7.292 4.538 -0.824 1.00 1.00 C ATOM 608 C ARG A 46 8.681 4.752 -1.427 1.00 1.00 C ATOM 609 O ARG A 46 9.684 4.710 -0.716 1.00 1.00 O ATOM 610 CB ARG A 46 6.766 5.870 -0.285 1.00 1.00 C ATOM 611 CG ARG A 46 6.227 6.746 -1.419 1.00 1.00 C ATOM 612 CD ARG A 46 5.489 7.967 -0.864 1.00 1.00 C ATOM 613 NE ARG A 46 6.440 8.859 -0.164 1.00 1.00 N ATOM 614 CZ ARG A 46 6.355 9.181 1.144 1.00 1.00 C ATOM 615 NH1 ARG A 46 5.703 8.373 2.006 1.00 1.00 N ATOM 616 NH2 ARG A 46 6.917 10.297 1.566 1.00 1.00 N ATOM 0 H ARG A 46 8.199 3.548 0.784 1.00 1.00 H new ATOM 0 HA ARG A 46 6.611 4.176 -1.594 1.00 1.00 H new ATOM 0 HB2 ARG A 46 5.976 5.685 0.443 1.00 1.00 H new ATOM 0 HB3 ARG A 46 7.565 6.396 0.237 1.00 1.00 H new ATOM 0 HG2 ARG A 46 7.050 7.072 -2.055 1.00 1.00 H new ATOM 0 HG3 ARG A 46 5.552 6.162 -2.045 1.00 1.00 H new ATOM 0 HD2 ARG A 46 5.001 8.507 -1.675 1.00 1.00 H new ATOM 0 HD3 ARG A 46 4.705 7.647 -0.177 1.00 1.00 H new ATOM 0 HE ARG A 46 7.209 9.256 -0.704 1.00 1.00 H new ATOM 0 HH11 ARG A 46 5.270 7.512 1.670 1.00 1.00 H new ATOM 0 HH12 ARG A 46 5.643 8.623 2.993 1.00 1.00 H new ATOM 0 HH21 ARG A 46 7.407 10.902 0.907 1.00 1.00 H new ATOM 0 HH22 ARG A 46 6.862 10.555 2.551 1.00 1.00 H new ATOM 629 N ILE A 47 8.697 4.976 -2.733 1.00 1.00 N ATOM 630 CA ILE A 47 9.952 5.091 -3.458 1.00 1.00 C ATOM 631 C ILE A 47 10.379 6.560 -3.498 1.00 1.00 C ATOM 632 O ILE A 47 9.556 7.443 -3.735 1.00 1.00 O ATOM 633 CB ILE A 47 9.833 4.447 -4.840 1.00 1.00 C ATOM 634 CG1 ILE A 47 9.376 2.991 -4.729 1.00 1.00 C ATOM 635 CG2 ILE A 47 11.142 4.580 -5.621 1.00 1.00 C ATOM 636 CD1 ILE A 47 7.917 2.839 -5.165 1.00 1.00 C ATOM 0 H ILE A 47 7.861 5.081 -3.308 1.00 1.00 H new ATOM 0 HA ILE A 47 10.741 4.543 -2.944 1.00 1.00 H new ATOM 0 HB ILE A 47 9.067 4.982 -5.402 1.00 1.00 H new ATOM 0 HG12 ILE A 47 10.012 2.358 -5.348 1.00 1.00 H new ATOM 0 HG13 ILE A 47 9.490 2.648 -3.701 1.00 1.00 H new ATOM 0 HG21 ILE A 47 11.031 4.114 -6.600 1.00 1.00 H new ATOM 0 HG22 ILE A 47 11.385 5.635 -5.747 1.00 1.00 H new ATOM 0 HG23 ILE A 47 11.944 4.086 -5.073 1.00 1.00 H new ATOM 0 HD11 ILE A 47 7.618 1.795 -5.076 1.00 1.00 H new ATOM 0 HD12 ILE A 47 7.281 3.454 -4.528 1.00 1.00 H new ATOM 0 HD13 ILE A 47 7.812 3.160 -6.201 1.00 1.00 H new ATOM 648 N PRO A 48 11.698 6.782 -3.257 1.00 1.00 N ATOM 649 CA PRO A 48 12.253 8.123 -3.300 1.00 1.00 C ATOM 650 C PRO A 48 12.399 8.611 -4.743 1.00 1.00 C ATOM 651 O PRO A 48 12.117 7.870 -5.683 1.00 1.00 O ATOM 652 CB PRO A 48 13.580 8.025 -2.568 1.00 1.00 C ATOM 653 CG PRO A 48 13.937 6.548 -2.550 1.00 1.00 C ATOM 654 CD PRO A 48 12.696 5.763 -2.938 1.00 1.00 C ATOM 0 HA PRO A 48 11.606 8.860 -2.825 1.00 1.00 H new ATOM 0 HB2 PRO A 48 14.350 8.607 -3.075 1.00 1.00 H new ATOM 0 HB3 PRO A 48 13.498 8.419 -1.555 1.00 1.00 H new ATOM 0 HG2 PRO A 48 14.751 6.344 -3.246 1.00 1.00 H new ATOM 0 HG3 PRO A 48 14.282 6.251 -1.560 1.00 1.00 H new ATOM 0 HD2 PRO A 48 12.888 5.115 -3.793 1.00 1.00 H new ATOM 0 HD3 PRO A 48 12.361 5.122 -2.122 1.00 1.00 H new ATOM 662 N ARG A 49 12.841 9.853 -4.873 1.00 1.00 N ATOM 663 CA ARG A 49 12.778 10.539 -6.152 1.00 1.00 C ATOM 664 C ARG A 49 14.136 11.159 -6.489 1.00 1.00 C ATOM 665 O ARG A 49 14.204 12.173 -7.182 1.00 1.00 O ATOM 666 CB ARG A 49 11.714 11.639 -6.135 1.00 1.00 C ATOM 667 CG ARG A 49 11.972 12.633 -5.001 1.00 1.00 C ATOM 668 CD ARG A 49 11.070 13.863 -5.135 1.00 1.00 C ATOM 669 NE ARG A 49 11.325 14.801 -4.019 1.00 1.00 N ATOM 670 CZ ARG A 49 10.769 14.690 -2.795 1.00 1.00 C ATOM 671 NH1 ARG A 49 10.002 13.623 -2.485 1.00 1.00 N ATOM 672 NH2 ARG A 49 10.986 15.641 -1.905 1.00 1.00 N ATOM 0 H ARG A 49 13.244 10.402 -4.114 1.00 1.00 H new ATOM 0 HA ARG A 49 12.512 9.803 -6.910 1.00 1.00 H new ATOM 0 HB2 ARG A 49 11.713 12.164 -7.090 1.00 1.00 H new ATOM 0 HB3 ARG A 49 10.727 11.193 -6.015 1.00 1.00 H new ATOM 0 HG2 ARG A 49 11.793 12.149 -4.041 1.00 1.00 H new ATOM 0 HG3 ARG A 49 13.018 12.941 -5.013 1.00 1.00 H new ATOM 0 HD2 ARG A 49 11.256 14.359 -6.088 1.00 1.00 H new ATOM 0 HD3 ARG A 49 10.023 13.559 -5.133 1.00 1.00 H new ATOM 0 HE ARG A 49 11.961 15.581 -4.186 1.00 1.00 H new ATOM 0 HH11 ARG A 49 9.839 12.893 -3.179 1.00 1.00 H new ATOM 0 HH12 ARG A 49 9.585 13.547 -1.557 1.00 1.00 H new ATOM 0 HH21 ARG A 49 11.566 16.444 -2.148 1.00 1.00 H new ATOM 0 HH22 ARG A 49 10.573 15.573 -0.975 1.00 1.00 H new ATOM 685 N GLY A 50 15.182 10.523 -5.984 1.00 1.00 N ATOM 686 CA GLY A 50 16.534 10.991 -6.232 1.00 1.00 C ATOM 687 C GLY A 50 17.507 10.440 -5.188 1.00 1.00 C ATOM 688 O GLY A 50 17.631 9.227 -5.030 1.00 1.00 O ATOM 0 H GLY A 50 15.120 9.687 -5.404 1.00 1.00 H new ATOM 0 HA2 GLY A 50 16.852 10.683 -7.228 1.00 1.00 H new ATOM 0 HA3 GLY A 50 16.554 12.081 -6.213 1.00 1.00 H new ATOM 692 N ASP A 51 18.173 11.358 -4.502 1.00 1.00 N ATOM 693 CA ASP A 51 19.138 10.979 -3.485 1.00 1.00 C ATOM 694 C ASP A 51 18.447 10.947 -2.119 1.00 1.00 C ATOM 695 O ASP A 51 19.096 10.732 -1.096 1.00 1.00 O ATOM 696 CB ASP A 51 20.285 11.987 -3.411 1.00 1.00 C ATOM 697 CG ASP A 51 19.858 13.436 -3.168 1.00 1.00 C ATOM 698 OD1 ASP A 51 18.675 13.784 -3.298 1.00 1.00 O ATOM 699 OD2 ASP A 51 20.811 14.236 -2.827 1.00 1.00 O ATOM 0 H ASP A 51 18.063 12.364 -4.631 1.00 1.00 H new ATOM 0 HA ASP A 51 19.536 9.999 -3.747 1.00 1.00 H new ATOM 0 HB2 ASP A 51 20.963 11.685 -2.613 1.00 1.00 H new ATOM 0 HB3 ASP A 51 20.849 11.942 -4.343 1.00 1.00 H new ATOM 704 N MET A 52 17.140 11.163 -2.147 1.00 1.00 N ATOM 705 CA MET A 52 16.348 11.115 -0.931 1.00 1.00 C ATOM 706 C MET A 52 16.266 9.688 -0.386 1.00 1.00 C ATOM 707 O MET A 52 16.403 8.723 -1.138 1.00 1.00 O ATOM 708 CB MET A 52 14.937 11.632 -1.219 1.00 1.00 C ATOM 709 CG MET A 52 14.929 13.156 -1.352 1.00 1.00 C ATOM 710 SD MET A 52 15.024 13.910 0.263 1.00 1.00 S ATOM 711 CE MET A 52 13.286 14.024 0.655 1.00 1.00 C ATOM 0 H MET A 52 16.610 11.372 -2.993 1.00 1.00 H new ATOM 0 HA MET A 52 16.829 11.744 -0.182 1.00 1.00 H new ATOM 0 HB2 MET A 52 14.561 11.181 -2.137 1.00 1.00 H new ATOM 0 HB3 MET A 52 14.264 11.330 -0.417 1.00 1.00 H new ATOM 0 HG2 MET A 52 15.771 13.480 -1.964 1.00 1.00 H new ATOM 0 HG3 MET A 52 14.021 13.480 -1.861 1.00 1.00 H new ATOM 0 HE1 MET A 52 13.164 14.476 1.639 1.00 1.00 H new ATOM 0 HE2 MET A 52 12.784 14.639 -0.092 1.00 1.00 H new ATOM 0 HE3 MET A 52 12.847 13.026 0.657 1.00 1.00 H new ATOM 721 N PRO A 53 16.039 9.595 0.952 1.00 1.00 N ATOM 722 CA PRO A 53 15.941 8.302 1.607 1.00 1.00 C ATOM 723 C PRO A 53 14.601 7.630 1.297 1.00 1.00 C ATOM 724 O PRO A 53 13.576 8.300 1.192 1.00 1.00 O ATOM 725 CB PRO A 53 16.130 8.594 3.086 1.00 1.00 C ATOM 726 CG PRO A 53 15.863 10.081 3.254 1.00 1.00 C ATOM 727 CD PRO A 53 15.868 10.715 1.873 1.00 1.00 C ATOM 0 HA PRO A 53 16.692 7.595 1.255 1.00 1.00 H new ATOM 0 HB2 PRO A 53 15.443 8.003 3.692 1.00 1.00 H new ATOM 0 HB3 PRO A 53 17.140 8.339 3.409 1.00 1.00 H new ATOM 0 HG2 PRO A 53 14.903 10.243 3.745 1.00 1.00 H new ATOM 0 HG3 PRO A 53 16.625 10.537 3.886 1.00 1.00 H new ATOM 0 HD2 PRO A 53 14.938 11.249 1.679 1.00 1.00 H new ATOM 0 HD3 PRO A 53 16.677 11.438 1.772 1.00 1.00 H new ATOM 735 N ASP A 54 14.655 6.313 1.160 1.00 1.00 N ATOM 736 CA ASP A 54 13.447 5.533 0.947 1.00 1.00 C ATOM 737 C ASP A 54 12.627 5.507 2.238 1.00 1.00 C ATOM 738 O ASP A 54 13.183 5.376 3.327 1.00 1.00 O ATOM 739 CB ASP A 54 13.783 4.089 0.569 1.00 1.00 C ATOM 740 CG ASP A 54 14.691 3.357 1.558 1.00 1.00 C ATOM 741 OD1 ASP A 54 15.954 3.569 1.398 1.00 1.00 O ATOM 742 OD2 ASP A 54 14.219 2.623 2.437 1.00 1.00 O ATOM 0 H ASP A 54 15.516 5.767 1.192 1.00 1.00 H new ATOM 0 HA ASP A 54 12.885 5.996 0.136 1.00 1.00 H new ATOM 0 HB2 ASP A 54 12.853 3.529 0.470 1.00 1.00 H new ATOM 0 HB3 ASP A 54 14.262 4.088 -0.410 1.00 1.00 H new ATOM 747 N ASP A 55 11.318 5.632 2.074 1.00 1.00 N ATOM 748 CA ASP A 55 10.413 5.579 3.209 1.00 1.00 C ATOM 749 C ASP A 55 10.025 4.124 3.480 1.00 1.00 C ATOM 750 O ASP A 55 9.837 3.345 2.547 1.00 1.00 O ATOM 751 CB ASP A 55 9.131 6.366 2.928 1.00 1.00 C ATOM 752 CG ASP A 55 9.341 7.841 2.582 1.00 1.00 C ATOM 753 OD1 ASP A 55 10.132 8.182 1.690 1.00 1.00 O ATOM 754 OD2 ASP A 55 8.642 8.670 3.281 1.00 1.00 O ATOM 0 H ASP A 55 10.863 5.770 1.172 1.00 1.00 H new ATOM 0 HA ASP A 55 10.923 6.015 4.068 1.00 1.00 H new ATOM 0 HB2 ASP A 55 8.602 5.887 2.104 1.00 1.00 H new ATOM 0 HB3 ASP A 55 8.484 6.302 3.803 1.00 1.00 H new ATOM 759 N ARG A 56 9.917 3.803 4.760 1.00 1.00 N ATOM 760 CA ARG A 56 9.956 2.415 5.190 1.00 1.00 C ATOM 761 C ARG A 56 8.722 2.085 6.032 1.00 1.00 C ATOM 762 O ARG A 56 8.101 2.977 6.606 1.00 1.00 O ATOM 763 CB ARG A 56 11.216 2.127 6.008 1.00 1.00 C ATOM 764 CG ARG A 56 12.471 2.234 5.139 1.00 1.00 C ATOM 765 CD ARG A 56 13.737 2.159 5.994 1.00 1.00 C ATOM 766 NE ARG A 56 14.931 2.064 5.123 1.00 1.00 N ATOM 767 CZ ARG A 56 16.193 1.929 5.582 1.00 1.00 C ATOM 768 NH1 ARG A 56 16.438 1.869 6.908 1.00 1.00 N ATOM 769 NH2 ARG A 56 17.184 1.855 4.714 1.00 1.00 N ATOM 0 H ARG A 56 9.802 4.480 5.514 1.00 1.00 H new ATOM 0 HA ARG A 56 9.967 1.791 4.296 1.00 1.00 H new ATOM 0 HB2 ARG A 56 11.283 2.830 6.838 1.00 1.00 H new ATOM 0 HB3 ARG A 56 11.153 1.128 6.440 1.00 1.00 H new ATOM 0 HG2 ARG A 56 12.477 1.431 4.402 1.00 1.00 H new ATOM 0 HG3 ARG A 56 12.456 3.173 4.586 1.00 1.00 H new ATOM 0 HD2 ARG A 56 13.809 3.042 6.629 1.00 1.00 H new ATOM 0 HD3 ARG A 56 13.689 1.293 6.655 1.00 1.00 H new ATOM 0 HE ARG A 56 14.791 2.103 4.113 1.00 1.00 H new ATOM 0 HH11 ARG A 56 15.666 1.926 7.572 1.00 1.00 H new ATOM 0 HH12 ARG A 56 17.395 1.767 7.246 1.00 1.00 H new ATOM 0 HH21 ARG A 56 16.990 1.900 3.714 1.00 1.00 H new ATOM 0 HH22 ARG A 56 18.144 1.753 5.043 1.00 1.00 H new ATOM 782 N CYS A 57 8.403 0.799 6.078 1.00 1.00 N ATOM 783 CA CYS A 57 7.228 0.346 6.801 1.00 1.00 C ATOM 784 C CYS A 57 7.560 0.325 8.295 1.00 1.00 C ATOM 785 O CYS A 57 8.714 0.512 8.679 1.00 1.00 O ATOM 786 CB CYS A 57 6.750 -1.020 6.304 1.00 1.00 C ATOM 787 SG CYS A 57 5.416 -0.958 5.053 1.00 1.00 S ATOM 0 H CYS A 57 8.938 0.058 5.626 1.00 1.00 H new ATOM 0 HA CYS A 57 6.402 1.034 6.623 1.00 1.00 H new ATOM 0 HB2 CYS A 57 7.600 -1.555 5.881 1.00 1.00 H new ATOM 0 HB3 CYS A 57 6.401 -1.600 7.158 1.00 1.00 H new ATOM 792 N THR A 58 6.530 0.097 9.095 1.00 1.00 N ATOM 793 CA THR A 58 6.618 0.356 10.522 1.00 1.00 C ATOM 794 C THR A 58 6.719 -0.959 11.297 1.00 1.00 C ATOM 795 O THR A 58 7.153 -0.974 12.447 1.00 1.00 O ATOM 796 CB THR A 58 5.413 1.208 10.923 1.00 1.00 C ATOM 797 OG1 THR A 58 5.297 2.163 9.872 1.00 1.00 O ATOM 798 CG2 THR A 58 5.684 2.056 12.168 1.00 1.00 C ATOM 0 H THR A 58 5.629 -0.265 8.782 1.00 1.00 H new ATOM 0 HA THR A 58 7.523 0.912 10.769 1.00 1.00 H new ATOM 0 HB THR A 58 4.555 0.560 11.104 1.00 1.00 H new ATOM 0 HG1 THR A 58 4.455 2.019 9.391 1.00 1.00 H new ATOM 0 HG21 THR A 58 4.797 2.642 12.410 1.00 1.00 H new ATOM 0 HG22 THR A 58 5.928 1.404 13.007 1.00 1.00 H new ATOM 0 HG23 THR A 58 6.521 2.728 11.976 1.00 1.00 H new ATOM 806 N GLY A 59 6.308 -2.031 10.636 1.00 1.00 N ATOM 807 CA GLY A 59 5.992 -3.266 11.334 1.00 1.00 C ATOM 808 C GLY A 59 4.876 -3.047 12.358 1.00 1.00 C ATOM 809 O GLY A 59 5.018 -3.410 13.524 1.00 1.00 O ATOM 0 H GLY A 59 6.186 -2.070 9.624 1.00 1.00 H new ATOM 0 HA2 GLY A 59 5.687 -4.026 10.615 1.00 1.00 H new ATOM 0 HA3 GLY A 59 6.883 -3.642 11.837 1.00 1.00 H new ATOM 813 N GLN A 60 3.789 -2.454 11.883 1.00 1.00 N ATOM 814 CA GLN A 60 2.796 -1.887 12.778 1.00 1.00 C ATOM 815 C GLN A 60 1.534 -1.509 11.999 1.00 1.00 C ATOM 816 O GLN A 60 0.426 -1.870 12.392 1.00 1.00 O ATOM 817 CB GLN A 60 3.359 -0.679 13.529 1.00 1.00 C ATOM 818 CG GLN A 60 2.721 -0.547 14.914 1.00 1.00 C ATOM 819 CD GLN A 60 1.225 -0.245 14.802 1.00 1.00 C ATOM 820 OE1 GLN A 60 0.807 0.734 14.205 1.00 1.00 O ATOM 821 NE2 GLN A 60 0.446 -1.137 15.407 1.00 1.00 N ATOM 0 H GLN A 60 3.575 -2.355 10.891 1.00 1.00 H new ATOM 0 HA GLN A 60 2.531 -2.641 13.519 1.00 1.00 H new ATOM 0 HB2 GLN A 60 4.439 -0.781 13.631 1.00 1.00 H new ATOM 0 HB3 GLN A 60 3.177 0.228 12.953 1.00 1.00 H new ATOM 0 HG2 GLN A 60 2.868 -1.469 15.476 1.00 1.00 H new ATOM 0 HG3 GLN A 60 3.215 0.248 15.472 1.00 1.00 H new ATOM 0 HE21 GLN A 60 0.862 -1.934 15.889 1.00 1.00 H new ATOM 0 HE22 GLN A 60 -0.568 -1.024 15.389 1.00 1.00 H new ATOM 830 N SER A 61 1.745 -0.789 10.908 1.00 1.00 N ATOM 831 CA SER A 61 0.737 0.132 10.412 1.00 1.00 C ATOM 832 C SER A 61 0.431 -0.167 8.942 1.00 1.00 C ATOM 833 O SER A 61 1.201 -0.852 8.271 1.00 1.00 O ATOM 834 CB SER A 61 1.190 1.585 10.575 1.00 1.00 C ATOM 835 OG SER A 61 1.601 1.869 11.909 1.00 1.00 O ATOM 0 H SER A 61 2.600 -0.825 10.353 1.00 1.00 H new ATOM 0 HA SER A 61 -0.170 -0.006 11.000 1.00 1.00 H new ATOM 0 HB2 SER A 61 2.014 1.787 9.891 1.00 1.00 H new ATOM 0 HB3 SER A 61 0.374 2.252 10.297 1.00 1.00 H new ATOM 0 HG SER A 61 1.185 1.228 12.523 1.00 1.00 H new ATOM 841 N ALA A 62 -0.695 0.361 8.486 1.00 1.00 N ATOM 842 CA ALA A 62 -1.047 0.273 7.079 1.00 1.00 C ATOM 843 C ALA A 62 -0.647 1.570 6.375 1.00 1.00 C ATOM 844 O ALA A 62 -0.281 1.556 5.202 1.00 1.00 O ATOM 845 CB ALA A 62 -2.542 -0.028 6.946 1.00 1.00 C ATOM 0 H ALA A 62 -1.376 0.851 9.066 1.00 1.00 H new ATOM 0 HA ALA A 62 -0.506 -0.542 6.597 1.00 1.00 H new ATOM 0 HB1 ALA A 62 -2.807 -0.094 5.891 1.00 1.00 H new ATOM 0 HB2 ALA A 62 -2.768 -0.975 7.437 1.00 1.00 H new ATOM 0 HB3 ALA A 62 -3.117 0.770 7.415 1.00 1.00 H new ATOM 851 N ASP A 63 -0.731 2.661 7.122 1.00 1.00 N ATOM 852 CA ASP A 63 -0.211 3.934 6.650 1.00 1.00 C ATOM 853 C ASP A 63 1.276 4.030 6.994 1.00 1.00 C ATOM 854 O ASP A 63 1.709 3.546 8.039 1.00 1.00 O ATOM 855 CB ASP A 63 -0.929 5.106 7.321 1.00 1.00 C ATOM 856 CG ASP A 63 -0.992 5.037 8.849 1.00 1.00 C ATOM 857 OD1 ASP A 63 -1.432 3.922 9.326 1.00 1.00 O ATOM 858 OD2 ASP A 63 -0.638 5.999 9.547 1.00 1.00 O ATOM 0 H ASP A 63 -1.151 2.690 8.051 1.00 1.00 H new ATOM 0 HA ASP A 63 -0.369 3.985 5.573 1.00 1.00 H new ATOM 0 HB2 ASP A 63 -0.429 6.031 7.034 1.00 1.00 H new ATOM 0 HB3 ASP A 63 -1.946 5.160 6.933 1.00 1.00 H new ATOM 863 N CYS A 64 2.020 4.660 6.095 1.00 1.00 N ATOM 864 CA CYS A 64 3.443 4.857 6.308 1.00 1.00 C ATOM 865 C CYS A 64 3.634 6.140 7.119 1.00 1.00 C ATOM 866 O CYS A 64 3.020 7.164 6.822 1.00 1.00 O ATOM 867 CB CYS A 64 4.212 4.897 4.985 1.00 1.00 C ATOM 868 SG CYS A 64 6.016 4.632 5.138 1.00 1.00 S ATOM 0 H CYS A 64 1.663 5.040 5.218 1.00 1.00 H new ATOM 0 HA CYS A 64 3.851 4.013 6.864 1.00 1.00 H new ATOM 0 HB2 CYS A 64 3.802 4.137 4.320 1.00 1.00 H new ATOM 0 HB3 CYS A 64 4.040 5.863 4.510 1.00 1.00 H new ATOM 873 N PRO A 65 4.511 6.042 8.153 1.00 1.00 N ATOM 874 CA PRO A 65 5.011 7.227 8.827 1.00 1.00 C ATOM 875 C PRO A 65 6.050 7.951 7.969 1.00 1.00 C ATOM 876 O PRO A 65 5.754 8.978 7.361 1.00 1.00 O ATOM 877 CB PRO A 65 5.574 6.723 10.146 1.00 1.00 C ATOM 878 CG PRO A 65 5.793 5.230 9.960 1.00 1.00 C ATOM 879 CD PRO A 65 5.050 4.802 8.705 1.00 1.00 C ATOM 0 HA PRO A 65 4.233 7.971 9.001 1.00 1.00 H new ATOM 0 HB2 PRO A 65 6.509 7.228 10.390 1.00 1.00 H new ATOM 0 HB3 PRO A 65 4.883 6.918 10.966 1.00 1.00 H new ATOM 0 HG2 PRO A 65 6.856 5.009 9.868 1.00 1.00 H new ATOM 0 HG3 PRO A 65 5.427 4.680 10.827 1.00 1.00 H new ATOM 0 HD2 PRO A 65 5.718 4.311 7.997 1.00 1.00 H new ATOM 0 HD3 PRO A 65 4.255 4.093 8.938 1.00 1.00 H new ATOM 887 N ARG A 66 7.249 7.385 7.947 1.00 1.00 N ATOM 888 CA ARG A 66 8.305 7.903 7.095 1.00 1.00 C ATOM 889 C ARG A 66 9.439 6.882 6.974 1.00 1.00 C ATOM 890 O ARG A 66 9.751 6.423 5.877 1.00 1.00 O ATOM 891 CB ARG A 66 8.865 9.214 7.648 1.00 1.00 C ATOM 892 CG ARG A 66 9.217 10.182 6.516 1.00 1.00 C ATOM 893 CD ARG A 66 10.453 9.704 5.751 1.00 1.00 C ATOM 894 NE ARG A 66 10.797 10.676 4.689 1.00 1.00 N ATOM 895 CZ ARG A 66 11.610 10.401 3.647 1.00 1.00 C ATOM 896 NH1 ARG A 66 12.249 9.214 3.571 1.00 1.00 N ATOM 897 NH2 ARG A 66 11.771 11.310 2.703 1.00 1.00 N ATOM 0 H ARG A 66 7.511 6.573 8.506 1.00 1.00 H new ATOM 0 HA ARG A 66 7.875 8.091 6.111 1.00 1.00 H new ATOM 0 HB2 ARG A 66 8.133 9.675 8.311 1.00 1.00 H new ATOM 0 HB3 ARG A 66 9.753 9.010 8.246 1.00 1.00 H new ATOM 0 HG2 ARG A 66 8.373 10.270 5.832 1.00 1.00 H new ATOM 0 HG3 ARG A 66 9.400 11.175 6.926 1.00 1.00 H new ATOM 0 HD2 ARG A 66 11.293 9.589 6.436 1.00 1.00 H new ATOM 0 HD3 ARG A 66 10.263 8.725 5.312 1.00 1.00 H new ATOM 0 HE ARG A 66 10.395 11.612 4.748 1.00 1.00 H new ATOM 0 HH11 ARG A 66 12.119 8.517 4.304 1.00 1.00 H new ATOM 0 HH12 ARG A 66 12.862 9.014 2.780 1.00 1.00 H new ATOM 0 HH21 ARG A 66 11.285 12.204 2.768 1.00 1.00 H new ATOM 0 HH22 ARG A 66 12.382 11.118 1.909 1.00 1.00 H new ATOM 910 N TYR A 67 10.024 6.557 8.118 1.00 1.00 N ATOM 911 CA TYR A 67 11.244 5.769 8.136 1.00 1.00 C ATOM 912 C TYR A 67 11.298 4.872 9.375 1.00 1.00 C ATOM 913 O TYR A 67 10.587 5.111 10.350 1.00 1.00 O ATOM 914 CB TYR A 67 12.395 6.775 8.199 1.00 1.00 C ATOM 915 CG TYR A 67 13.750 6.196 7.786 1.00 1.00 C ATOM 916 CD1 TYR A 67 14.534 5.546 8.717 1.00 1.00 C ATOM 917 CD2 TYR A 67 14.187 6.324 6.484 1.00 1.00 C ATOM 918 CE1 TYR A 67 15.810 5.000 8.330 1.00 1.00 C ATOM 919 CE2 TYR A 67 15.462 5.779 6.096 1.00 1.00 C ATOM 920 CZ TYR A 67 16.210 5.144 7.038 1.00 1.00 C ATOM 921 OH TYR A 67 17.415 4.629 6.671 1.00 1.00 O ATOM 0 H TYR A 67 9.676 6.825 9.038 1.00 1.00 H new ATOM 0 HA TYR A 67 11.299 5.126 7.258 1.00 1.00 H new ATOM 0 HB2 TYR A 67 12.161 7.621 7.553 1.00 1.00 H new ATOM 0 HB3 TYR A 67 12.471 7.162 9.215 1.00 1.00 H new ATOM 0 HD1 TYR A 67 14.191 5.446 9.736 1.00 1.00 H new ATOM 0 HD2 TYR A 67 13.573 6.833 5.756 1.00 1.00 H new ATOM 0 HE1 TYR A 67 16.434 4.489 9.048 1.00 1.00 H new ATOM 0 HE2 TYR A 67 15.816 5.872 5.080 1.00 1.00 H new ATOM 0 HH TYR A 67 17.570 4.805 5.719 1.00 1.00 H new ATOM 931 N HIS A 68 12.148 3.860 9.297 1.00 1.00 N ATOM 932 CA HIS A 68 12.368 2.978 10.430 1.00 1.00 C ATOM 933 C HIS A 68 13.778 2.390 10.357 1.00 1.00 C ATOM 934 O HIS A 68 14.298 2.300 9.224 1.00 1.00 O ATOM 935 CB HIS A 68 11.280 1.903 10.500 1.00 1.00 C ATOM 936 CG HIS A 68 10.417 1.982 11.736 1.00 1.00 C ATOM 937 ND1 HIS A 68 9.715 3.121 12.088 1.00 1.00 N ATOM 938 CD2 HIS A 68 10.151 1.053 12.699 1.00 1.00 C ATOM 939 CE1 HIS A 68 9.059 2.877 13.213 1.00 1.00 C ATOM 940 NE2 HIS A 68 9.331 1.595 13.590 1.00 1.00 N ATOM 941 OXT HIS A 68 14.305 2.043 11.437 1.00 1.00 O ATOM 0 H HIS A 68 12.693 3.631 8.466 1.00 1.00 H new ATOM 0 HA HIS A 68 12.297 3.546 11.357 1.00 1.00 H new ATOM 0 HB2 HIS A 68 10.644 1.987 9.619 1.00 1.00 H new ATOM 0 HB3 HIS A 68 11.751 0.921 10.460 1.00 1.00 H new ATOM 0 HD1 HIS A 68 9.704 3.999 11.570 1.00 1.00 H new ATOM 0 HD2 HIS A 68 10.542 0.047 12.731 1.00 1.00 H new ATOM 0 HE1 HIS A 68 8.421 3.572 13.739 1.00 1.00 H new