USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=9 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 35 GLN : amide:sc= -0.303 K(o=0.51,f=-3.3) USER MOD Set 1.2: A 37 LYS NZ :NH3+ 176:sc= 0.814 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 71:sc= 0.602 USER MOD Single : A 11 ASN : amide:sc= -1.75 K(o=-1.7,f=-10!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.459 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0.622 K(o=0.62,f=-3.1!) USER MOD Single : A 39 SER OG : rot -116:sc= -0.197 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot -99:sc= 0.185 USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot -129:sc= 1.29 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.626 K(o=0.63,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 3 -19.414 1.700 4.325 1.00 1.00 N ATOM 32 CA GLU A 3 -18.071 1.785 4.873 1.00 1.00 C ATOM 33 C GLU A 3 -17.122 0.871 4.094 1.00 1.00 C ATOM 34 O GLU A 3 -17.473 -0.262 3.769 1.00 1.00 O ATOM 35 CB GLU A 3 -18.064 1.439 6.363 1.00 1.00 C ATOM 36 CG GLU A 3 -16.694 1.717 6.985 1.00 1.00 C ATOM 37 CD GLU A 3 -16.726 1.504 8.500 1.00 1.00 C ATOM 38 OE1 GLU A 3 -17.249 2.471 9.176 1.00 1.00 O ATOM 39 OE2 GLU A 3 -16.268 0.461 8.989 1.00 1.00 O ATOM 0 HA GLU A 3 -17.722 2.812 4.770 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -18.827 2.023 6.879 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -18.322 0.388 6.497 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -15.948 1.061 6.538 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -16.391 2.741 6.764 1.00 1.00 H new ATOM 46 N CYS A 4 -15.939 1.400 3.817 1.00 1.00 N ATOM 47 CA CYS A 4 -15.022 0.742 2.901 1.00 1.00 C ATOM 48 C CYS A 4 -13.716 0.464 3.647 1.00 1.00 C ATOM 49 O CYS A 4 -13.308 1.247 4.505 1.00 1.00 O ATOM 50 CB CYS A 4 -14.792 1.572 1.637 1.00 1.00 C ATOM 51 SG CYS A 4 -16.310 1.989 0.705 1.00 1.00 S ATOM 0 H CYS A 4 -15.595 2.276 4.210 1.00 1.00 H new ATOM 0 HA CYS A 4 -15.454 -0.200 2.563 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -14.287 2.497 1.914 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -14.117 1.025 0.978 1.00 1.00 H new ATOM 56 N ASP A 5 -13.095 -0.651 3.295 1.00 1.00 N ATOM 57 CA ASP A 5 -11.729 -0.913 3.713 1.00 1.00 C ATOM 58 C ASP A 5 -10.768 -0.486 2.602 1.00 1.00 C ATOM 59 O ASP A 5 -9.568 -0.347 2.833 1.00 1.00 O ATOM 60 CB ASP A 5 -11.510 -2.403 3.981 1.00 1.00 C ATOM 61 CG ASP A 5 -11.825 -2.858 5.408 1.00 1.00 C ATOM 62 OD1 ASP A 5 -11.150 -2.260 6.331 1.00 1.00 O ATOM 63 OD2 ASP A 5 -12.670 -3.737 5.626 1.00 1.00 O ATOM 0 H ASP A 5 -13.514 -1.385 2.724 1.00 1.00 H new ATOM 0 HA ASP A 5 -11.544 -0.351 4.629 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -12.127 -2.976 3.289 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -10.471 -2.648 3.759 1.00 1.00 H new ATOM 68 N CYS A 6 -11.333 -0.289 1.420 1.00 1.00 N ATOM 69 CA CYS A 6 -10.547 0.155 0.280 1.00 1.00 C ATOM 70 C CYS A 6 -11.043 1.543 -0.133 1.00 1.00 C ATOM 71 O CYS A 6 -12.093 1.992 0.323 1.00 1.00 O ATOM 72 CB CYS A 6 -10.615 -0.844 -0.878 1.00 1.00 C ATOM 73 SG CYS A 6 -10.351 -2.591 -0.402 1.00 1.00 S ATOM 0 H CYS A 6 -12.325 -0.428 1.226 1.00 1.00 H new ATOM 0 HA CYS A 6 -9.495 0.214 0.560 1.00 1.00 H new ATOM 0 HB2 CYS A 6 -11.590 -0.756 -1.358 1.00 1.00 H new ATOM 0 HB3 CYS A 6 -9.867 -0.568 -1.622 1.00 1.00 H new ATOM 78 N SER A 7 -10.263 2.183 -0.992 1.00 1.00 N ATOM 79 CA SER A 7 -10.685 3.436 -1.594 1.00 1.00 C ATOM 80 C SER A 7 -11.359 3.169 -2.941 1.00 1.00 C ATOM 81 O SER A 7 -12.209 3.943 -3.378 1.00 1.00 O ATOM 82 CB SER A 7 -9.500 4.386 -1.774 1.00 1.00 C ATOM 83 OG SER A 7 -8.688 4.455 -0.605 1.00 1.00 O ATOM 0 H SER A 7 -9.342 1.857 -1.285 1.00 1.00 H new ATOM 0 HA SER A 7 -11.401 3.913 -0.925 1.00 1.00 H new ATOM 0 HB2 SER A 7 -8.894 4.054 -2.617 1.00 1.00 H new ATOM 0 HB3 SER A 7 -9.868 5.382 -2.019 1.00 1.00 H new ATOM 0 HG SER A 7 -7.941 5.070 -0.761 1.00 1.00 H new ATOM 89 N SER A 8 -10.957 2.068 -3.560 1.00 1.00 N ATOM 90 CA SER A 8 -11.401 1.764 -4.909 1.00 1.00 C ATOM 91 C SER A 8 -12.366 0.577 -4.887 1.00 1.00 C ATOM 92 O SER A 8 -12.167 -0.375 -4.136 1.00 1.00 O ATOM 93 CB SER A 8 -10.213 1.466 -5.827 1.00 1.00 C ATOM 94 OG SER A 8 -9.124 2.354 -5.595 1.00 1.00 O ATOM 0 H SER A 8 -10.329 1.376 -3.152 1.00 1.00 H new ATOM 0 HA SER A 8 -11.919 2.638 -5.303 1.00 1.00 H new ATOM 0 HB2 SER A 8 -9.883 0.439 -5.671 1.00 1.00 H new ATOM 0 HB3 SER A 8 -10.530 1.545 -6.867 1.00 1.00 H new ATOM 0 HG SER A 8 -8.711 2.147 -4.731 1.00 1.00 H new ATOM 100 N PRO A 9 -13.419 0.676 -5.742 1.00 1.00 N ATOM 101 CA PRO A 9 -14.295 -0.458 -5.986 1.00 1.00 C ATOM 102 C PRO A 9 -13.616 -1.492 -6.886 1.00 1.00 C ATOM 103 O PRO A 9 -14.036 -2.647 -6.936 1.00 1.00 O ATOM 104 CB PRO A 9 -15.547 0.140 -6.607 1.00 1.00 C ATOM 105 CG PRO A 9 -15.146 1.515 -7.114 1.00 1.00 C ATOM 106 CD PRO A 9 -13.802 1.865 -6.499 1.00 1.00 C ATOM 0 HA PRO A 9 -14.540 -1.005 -5.075 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -15.915 -0.484 -7.421 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -16.350 0.213 -5.873 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -15.080 1.516 -8.202 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -15.896 2.257 -6.839 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -13.065 2.100 -7.267 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -13.878 2.739 -5.852 1.00 1.00 H new ATOM 114 N GLU A 10 -12.578 -1.040 -7.575 1.00 1.00 N ATOM 115 CA GLU A 10 -11.804 -1.924 -8.429 1.00 1.00 C ATOM 116 C GLU A 10 -10.841 -2.765 -7.588 1.00 1.00 C ATOM 117 O GLU A 10 -10.257 -3.728 -8.083 1.00 1.00 O ATOM 118 CB GLU A 10 -11.050 -1.132 -9.499 1.00 1.00 C ATOM 119 CG GLU A 10 -11.960 -0.809 -10.685 1.00 1.00 C ATOM 120 CD GLU A 10 -13.127 0.082 -10.254 1.00 1.00 C ATOM 121 OE1 GLU A 10 -12.907 1.156 -9.674 1.00 1.00 O ATOM 122 OE2 GLU A 10 -14.298 -0.376 -10.541 1.00 1.00 O ATOM 0 H GLU A 10 -12.255 -0.073 -7.559 1.00 1.00 H new ATOM 0 HA GLU A 10 -12.492 -2.597 -8.940 1.00 1.00 H new ATOM 0 HB2 GLU A 10 -10.666 -0.207 -9.069 1.00 1.00 H new ATOM 0 HB3 GLU A 10 -10.189 -1.706 -9.842 1.00 1.00 H new ATOM 0 HG2 GLU A 10 -11.384 -0.309 -11.464 1.00 1.00 H new ATOM 0 HG3 GLU A 10 -12.344 -1.734 -11.116 1.00 1.00 H new ATOM 129 N ASN A 11 -10.705 -2.370 -6.331 1.00 1.00 N ATOM 130 CA ASN A 11 -9.757 -3.019 -5.441 1.00 1.00 C ATOM 131 C ASN A 11 -10.151 -4.486 -5.265 1.00 1.00 C ATOM 132 O ASN A 11 -11.310 -4.792 -4.988 1.00 1.00 O ATOM 133 CB ASN A 11 -9.758 -2.360 -4.061 1.00 1.00 C ATOM 134 CG ASN A 11 -8.598 -2.877 -3.206 1.00 1.00 C ATOM 135 OD1 ASN A 11 -8.623 -3.977 -2.679 1.00 1.00 O ATOM 136 ND2 ASN A 11 -7.584 -2.023 -3.098 1.00 1.00 N ATOM 0 H ASN A 11 -11.235 -1.609 -5.907 1.00 1.00 H new ATOM 0 HA ASN A 11 -8.764 -2.930 -5.883 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -9.680 -1.278 -4.170 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -10.704 -2.562 -3.558 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -6.762 -2.274 -2.548 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -7.628 -1.117 -3.565 1.00 1.00 H new ATOM 143 N PRO A 12 -9.140 -5.379 -5.436 1.00 1.00 N ATOM 144 CA PRO A 12 -9.388 -6.809 -5.396 1.00 1.00 C ATOM 145 C PRO A 12 -9.611 -7.286 -3.959 1.00 1.00 C ATOM 146 O PRO A 12 -10.316 -8.267 -3.729 1.00 1.00 O ATOM 147 CB PRO A 12 -8.169 -7.440 -6.048 1.00 1.00 C ATOM 148 CG PRO A 12 -7.081 -6.379 -6.010 1.00 1.00 C ATOM 149 CD PRO A 12 -7.737 -5.049 -5.675 1.00 1.00 C ATOM 0 HA PRO A 12 -10.297 -7.093 -5.926 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -7.859 -8.337 -5.511 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -8.386 -7.741 -7.073 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -6.328 -6.632 -5.264 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -6.571 -6.321 -6.971 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -7.282 -4.593 -4.796 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -7.631 -4.338 -6.494 1.00 1.00 H new ATOM 157 N CYS A 13 -8.996 -6.569 -3.029 1.00 1.00 N ATOM 158 CA CYS A 13 -9.072 -6.939 -1.627 1.00 1.00 C ATOM 159 C CYS A 13 -10.524 -6.791 -1.168 1.00 1.00 C ATOM 160 O CYS A 13 -10.995 -7.556 -0.328 1.00 1.00 O ATOM 161 CB CYS A 13 -8.116 -6.109 -0.769 1.00 1.00 C ATOM 162 SG CYS A 13 -6.406 -5.998 -1.413 1.00 1.00 S ATOM 0 H CYS A 13 -8.443 -5.734 -3.220 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.757 -7.975 -1.506 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.519 -5.101 -0.673 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.085 -6.537 0.233 1.00 1.00 H new ATOM 167 N CYS A 14 -11.194 -5.802 -1.741 1.00 1.00 N ATOM 168 CA CYS A 14 -12.583 -5.543 -1.402 1.00 1.00 C ATOM 169 C CYS A 14 -13.467 -6.185 -2.470 1.00 1.00 C ATOM 170 O CYS A 14 -13.078 -6.273 -3.634 1.00 1.00 O ATOM 171 CB CYS A 14 -12.859 -4.045 -1.256 1.00 1.00 C ATOM 172 SG CYS A 14 -12.119 -3.268 0.227 1.00 1.00 S ATOM 0 H CYS A 14 -10.800 -5.170 -2.438 1.00 1.00 H new ATOM 0 HA CYS A 14 -12.811 -5.984 -0.432 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -12.484 -3.533 -2.142 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -13.938 -3.890 -1.230 1.00 1.00 H new ATOM 177 N ASP A 15 -14.643 -6.619 -2.040 1.00 1.00 N ATOM 178 CA ASP A 15 -15.756 -6.799 -2.955 1.00 1.00 C ATOM 179 C ASP A 15 -16.399 -5.441 -3.244 1.00 1.00 C ATOM 180 O ASP A 15 -16.372 -4.545 -2.401 1.00 1.00 O ATOM 181 CB ASP A 15 -16.827 -7.709 -2.349 1.00 1.00 C ATOM 182 CG ASP A 15 -17.837 -8.275 -3.349 1.00 1.00 C ATOM 183 OD1 ASP A 15 -18.745 -7.568 -3.809 1.00 1.00 O ATOM 184 OD2 ASP A 15 -17.660 -9.515 -3.660 1.00 1.00 O ATOM 0 H ASP A 15 -14.849 -6.851 -1.068 1.00 1.00 H new ATOM 0 HA ASP A 15 -15.371 -7.254 -3.868 1.00 1.00 H new ATOM 0 HB2 ASP A 15 -16.333 -8.540 -1.845 1.00 1.00 H new ATOM 0 HB3 ASP A 15 -17.368 -7.149 -1.586 1.00 1.00 H new ATOM 189 N ALA A 16 -16.963 -5.330 -4.437 1.00 1.00 N ATOM 190 CA ALA A 16 -17.549 -4.075 -4.876 1.00 1.00 C ATOM 191 C ALA A 16 -18.805 -3.787 -4.050 1.00 1.00 C ATOM 192 O ALA A 16 -19.095 -2.634 -3.737 1.00 1.00 O ATOM 193 CB ALA A 16 -17.841 -4.144 -6.376 1.00 1.00 C ATOM 0 H ALA A 16 -17.027 -6.090 -5.115 1.00 1.00 H new ATOM 0 HA ALA A 16 -16.854 -3.251 -4.717 1.00 1.00 H new ATOM 0 HB1 ALA A 16 -18.281 -3.202 -6.705 1.00 1.00 H new ATOM 0 HB2 ALA A 16 -16.913 -4.321 -6.920 1.00 1.00 H new ATOM 0 HB3 ALA A 16 -18.538 -4.958 -6.574 1.00 1.00 H new ATOM 199 N ALA A 17 -19.515 -4.855 -3.720 1.00 1.00 N ATOM 200 CA ALA A 17 -20.807 -4.723 -3.069 1.00 1.00 C ATOM 201 C ALA A 17 -20.602 -4.242 -1.631 1.00 1.00 C ATOM 202 O ALA A 17 -21.260 -3.300 -1.189 1.00 1.00 O ATOM 203 CB ALA A 17 -21.552 -6.059 -3.136 1.00 1.00 C ATOM 0 H ALA A 17 -19.220 -5.816 -3.891 1.00 1.00 H new ATOM 0 HA ALA A 17 -21.420 -3.981 -3.581 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -22.521 -5.960 -2.648 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -21.698 -6.342 -4.178 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -20.968 -6.827 -2.630 1.00 1.00 H new ATOM 209 N THR A 18 -19.690 -4.910 -0.941 1.00 1.00 N ATOM 210 CA THR A 18 -19.407 -4.577 0.444 1.00 1.00 C ATOM 211 C THR A 18 -18.512 -3.339 0.524 1.00 1.00 C ATOM 212 O THR A 18 -18.614 -2.554 1.465 1.00 1.00 O ATOM 213 CB THR A 18 -18.798 -5.812 1.112 1.00 1.00 C ATOM 214 OG1 THR A 18 -17.591 -6.037 0.389 1.00 1.00 O ATOM 215 CG2 THR A 18 -19.622 -7.077 0.865 1.00 1.00 C ATOM 0 H THR A 18 -19.137 -5.681 -1.316 1.00 1.00 H new ATOM 0 HA THR A 18 -20.318 -4.315 0.982 1.00 1.00 H new ATOM 0 HB THR A 18 -18.711 -5.639 2.185 1.00 1.00 H new ATOM 0 HG1 THR A 18 -17.130 -6.820 0.757 1.00 1.00 H new ATOM 0 HG21 THR A 18 -19.146 -7.924 1.360 1.00 1.00 H new ATOM 0 HG22 THR A 18 -20.627 -6.940 1.265 1.00 1.00 H new ATOM 0 HG23 THR A 18 -19.681 -7.270 -0.206 1.00 1.00 H new ATOM 223 N CYS A 19 -17.654 -3.204 -0.477 1.00 1.00 N ATOM 224 CA CYS A 19 -16.611 -2.193 -0.436 1.00 1.00 C ATOM 225 C CYS A 19 -15.581 -2.606 0.617 1.00 1.00 C ATOM 226 O CYS A 19 -14.794 -1.782 1.079 1.00 1.00 O ATOM 227 CB CYS A 19 -17.182 -0.801 -0.158 1.00 1.00 C ATOM 228 SG CYS A 19 -16.191 0.584 -0.827 1.00 1.00 S ATOM 0 H CYS A 19 -17.660 -3.777 -1.321 1.00 1.00 H new ATOM 0 HA CYS A 19 -16.127 -2.128 -1.411 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -18.187 -0.746 -0.577 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -17.279 -0.672 0.920 1.00 1.00 H new ATOM 233 N LYS A 20 -15.619 -3.885 0.966 1.00 1.00 N ATOM 234 CA LYS A 20 -15.028 -4.338 2.213 1.00 1.00 C ATOM 235 C LYS A 20 -14.332 -5.681 1.983 1.00 1.00 C ATOM 236 O LYS A 20 -14.690 -6.422 1.070 1.00 1.00 O ATOM 237 CB LYS A 20 -16.080 -4.373 3.323 1.00 1.00 C ATOM 238 CG LYS A 20 -15.494 -3.886 4.649 1.00 1.00 C ATOM 239 CD LYS A 20 -16.600 -3.432 5.605 1.00 1.00 C ATOM 240 CE LYS A 20 -17.559 -4.583 5.919 1.00 1.00 C ATOM 241 NZ LYS A 20 -18.472 -4.209 7.022 1.00 1.00 N ATOM 0 H LYS A 20 -16.050 -4.621 0.406 1.00 1.00 H new ATOM 0 HA LYS A 20 -14.265 -3.636 2.551 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -16.928 -3.748 3.045 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -16.457 -5.389 3.439 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -14.916 -4.686 5.111 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -14.806 -3.061 4.465 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -16.157 -3.060 6.529 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -17.153 -2.604 5.161 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -18.137 -4.836 5.030 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -16.992 -5.472 6.194 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -19.116 -5.000 7.223 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -17.916 -3.990 7.873 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -19.026 -3.373 6.746 1.00 1.00 H new ATOM 254 N LEU A 21 -13.347 -5.952 2.828 1.00 1.00 N ATOM 255 CA LEU A 21 -12.429 -7.051 2.580 1.00 1.00 C ATOM 256 C LEU A 21 -13.221 -8.355 2.467 1.00 1.00 C ATOM 257 O LEU A 21 -13.987 -8.701 3.365 1.00 1.00 O ATOM 258 CB LEU A 21 -11.334 -7.085 3.646 1.00 1.00 C ATOM 259 CG LEU A 21 -10.503 -5.810 3.797 1.00 1.00 C ATOM 260 CD1 LEU A 21 -9.842 -5.745 5.175 1.00 1.00 C ATOM 261 CD2 LEU A 21 -9.480 -5.686 2.665 1.00 1.00 C ATOM 0 H LEU A 21 -13.165 -5.429 3.685 1.00 1.00 H new ATOM 0 HA LEU A 21 -11.912 -6.910 1.631 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -11.797 -7.308 4.607 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -10.659 -7.910 3.418 1.00 1.00 H new ATOM 0 HG LEU A 21 -11.174 -4.954 3.722 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -9.257 -4.829 5.255 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -10.610 -5.754 5.948 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -9.186 -6.606 5.305 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -8.902 -4.771 2.796 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.809 -6.545 2.685 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -9.999 -5.653 1.707 1.00 1.00 H new ATOM 273 N ARG A 22 -13.008 -9.046 1.356 1.00 1.00 N ATOM 274 CA ARG A 22 -13.407 -10.440 1.254 1.00 1.00 C ATOM 275 C ARG A 22 -12.452 -11.326 2.056 1.00 1.00 C ATOM 276 O ARG A 22 -12.873 -12.026 2.974 1.00 1.00 O ATOM 277 CB ARG A 22 -13.418 -10.903 -0.205 1.00 1.00 C ATOM 278 CG ARG A 22 -14.177 -9.911 -1.089 1.00 1.00 C ATOM 279 CD ARG A 22 -13.322 -9.473 -2.279 1.00 1.00 C ATOM 280 NE ARG A 22 -12.766 -10.659 -2.968 1.00 1.00 N ATOM 281 CZ ARG A 22 -13.477 -11.460 -3.790 1.00 1.00 C ATOM 282 NH1 ARG A 22 -14.761 -11.165 -4.091 1.00 1.00 N ATOM 283 NH2 ARG A 22 -12.900 -12.534 -4.296 1.00 1.00 N ATOM 0 H ARG A 22 -12.565 -8.667 0.519 1.00 1.00 H new ATOM 0 HA ARG A 22 -14.415 -10.527 1.660 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -12.394 -11.007 -0.565 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -13.882 -11.887 -0.275 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -15.099 -10.369 -1.448 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -14.463 -9.039 -0.501 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -13.924 -8.888 -2.974 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -12.512 -8.828 -1.938 1.00 1.00 H new ATOM 0 HE ARG A 22 -11.784 -10.885 -2.812 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -15.199 -10.333 -3.696 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -15.292 -11.775 -4.713 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -11.930 -12.749 -4.064 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -13.424 -13.149 -4.919 1.00 1.00 H new ATOM 296 N PRO A 23 -11.150 -11.264 1.670 1.00 1.00 N ATOM 297 CA PRO A 23 -10.240 -12.368 1.926 1.00 1.00 C ATOM 298 C PRO A 23 -9.836 -12.416 3.401 1.00 1.00 C ATOM 299 O PRO A 23 -10.319 -11.620 4.206 1.00 1.00 O ATOM 300 CB PRO A 23 -9.062 -12.131 0.995 1.00 1.00 C ATOM 301 CG PRO A 23 -9.137 -10.667 0.592 1.00 1.00 C ATOM 302 CD PRO A 23 -10.510 -10.147 0.981 1.00 1.00 C ATOM 0 HA PRO A 23 -10.694 -13.340 1.733 1.00 1.00 H new ATOM 0 HB2 PRO A 23 -8.119 -12.351 1.495 1.00 1.00 H new ATOM 0 HB3 PRO A 23 -9.118 -12.780 0.121 1.00 1.00 H new ATOM 0 HG2 PRO A 23 -8.356 -10.093 1.091 1.00 1.00 H new ATOM 0 HG3 PRO A 23 -8.977 -10.558 -0.481 1.00 1.00 H new ATOM 0 HD2 PRO A 23 -10.433 -9.274 1.629 1.00 1.00 H new ATOM 0 HD3 PRO A 23 -11.081 -9.844 0.104 1.00 1.00 H new ATOM 310 N GLY A 24 -8.954 -13.353 3.710 1.00 1.00 N ATOM 311 CA GLY A 24 -8.271 -13.346 4.993 1.00 1.00 C ATOM 312 C GLY A 24 -7.206 -12.248 5.041 1.00 1.00 C ATOM 313 O GLY A 24 -6.018 -12.537 5.171 1.00 1.00 O ATOM 0 H GLY A 24 -8.695 -14.124 3.094 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -8.995 -13.191 5.793 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -7.806 -14.316 5.167 1.00 1.00 H new ATOM 317 N ALA A 25 -7.670 -11.012 4.933 1.00 1.00 N ATOM 318 CA ALA A 25 -6.778 -9.898 4.663 1.00 1.00 C ATOM 319 C ALA A 25 -6.831 -8.913 5.832 1.00 1.00 C ATOM 320 O ALA A 25 -7.703 -9.013 6.694 1.00 1.00 O ATOM 321 CB ALA A 25 -7.162 -9.245 3.333 1.00 1.00 C ATOM 0 H ALA A 25 -8.653 -10.757 5.028 1.00 1.00 H new ATOM 0 HA ALA A 25 -5.749 -10.245 4.570 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -6.492 -8.409 3.131 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -7.079 -9.978 2.531 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -8.188 -8.882 3.389 1.00 1.00 H new ATOM 327 N GLN A 26 -5.888 -7.982 5.824 1.00 1.00 N ATOM 328 CA GLN A 26 -5.831 -6.965 6.860 1.00 1.00 C ATOM 329 C GLN A 26 -6.351 -5.630 6.324 1.00 1.00 C ATOM 330 O GLN A 26 -7.198 -4.993 6.948 1.00 1.00 O ATOM 331 CB GLN A 26 -4.409 -6.820 7.408 1.00 1.00 C ATOM 332 CG GLN A 26 -3.927 -8.130 8.035 1.00 1.00 C ATOM 333 CD GLN A 26 -2.469 -8.017 8.486 1.00 1.00 C ATOM 334 OE1 GLN A 26 -1.541 -8.109 7.700 1.00 1.00 O ATOM 335 NE2 GLN A 26 -2.321 -7.815 9.792 1.00 1.00 N ATOM 0 H GLN A 26 -5.157 -7.911 5.116 1.00 1.00 H new ATOM 0 HA GLN A 26 -6.473 -7.277 7.684 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -3.734 -6.527 6.604 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -4.382 -6.025 8.153 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -4.557 -8.383 8.888 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -4.027 -8.941 7.314 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -3.142 -7.748 10.394 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -1.387 -7.727 10.192 1.00 1.00 H new ATOM 344 N CYS A 27 -5.821 -5.245 5.172 1.00 1.00 N ATOM 345 CA CYS A 27 -6.110 -3.934 4.617 1.00 1.00 C ATOM 346 C CYS A 27 -6.342 -4.089 3.112 1.00 1.00 C ATOM 347 O CYS A 27 -6.111 -5.159 2.552 1.00 1.00 O ATOM 348 CB CYS A 27 -4.994 -2.932 4.922 1.00 1.00 C ATOM 349 SG CYS A 27 -3.313 -3.496 4.469 1.00 1.00 S ATOM 0 H CYS A 27 -5.193 -5.818 4.608 1.00 1.00 H new ATOM 0 HA CYS A 27 -7.009 -3.530 5.082 1.00 1.00 H new ATOM 0 HB2 CYS A 27 -5.205 -2.002 4.394 1.00 1.00 H new ATOM 0 HB3 CYS A 27 -5.011 -2.704 5.988 1.00 1.00 H new ATOM 354 N GLY A 28 -6.795 -3.004 2.502 1.00 1.00 N ATOM 355 CA GLY A 28 -7.040 -2.999 1.070 1.00 1.00 C ATOM 356 C GLY A 28 -6.066 -2.065 0.350 1.00 1.00 C ATOM 357 O GLY A 28 -5.538 -2.407 -0.706 1.00 1.00 O ATOM 0 H GLY A 28 -6.999 -2.122 2.973 1.00 1.00 H new ATOM 0 HA2 GLY A 28 -6.938 -4.010 0.677 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -8.065 -2.683 0.874 1.00 1.00 H new ATOM 361 N GLU A 29 -5.857 -0.903 0.951 1.00 1.00 N ATOM 362 CA GLU A 29 -5.040 0.126 0.329 1.00 1.00 C ATOM 363 C GLU A 29 -4.164 0.813 1.377 1.00 1.00 C ATOM 364 O GLU A 29 -4.444 0.737 2.572 1.00 1.00 O ATOM 365 CB GLU A 29 -5.910 1.144 -0.411 1.00 1.00 C ATOM 366 CG GLU A 29 -6.545 0.521 -1.656 1.00 1.00 C ATOM 367 CD GLU A 29 -7.089 1.601 -2.594 1.00 1.00 C ATOM 368 OE1 GLU A 29 -6.208 2.434 -3.034 1.00 1.00 O ATOM 369 OE2 GLU A 29 -8.296 1.627 -2.874 1.00 1.00 O ATOM 0 H GLU A 29 -6.239 -0.651 1.862 1.00 1.00 H new ATOM 0 HA GLU A 29 -4.389 -0.349 -0.406 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -6.691 1.512 0.254 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.305 2.004 -0.699 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -5.806 -0.083 -2.182 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -7.352 -0.149 -1.360 1.00 1.00 H new ATOM 376 N GLY A 30 -3.119 1.468 0.891 1.00 1.00 N ATOM 377 CA GLY A 30 -2.088 1.991 1.772 1.00 1.00 C ATOM 378 C GLY A 30 -0.693 1.681 1.226 1.00 1.00 C ATOM 379 O GLY A 30 -0.497 0.674 0.548 1.00 1.00 O ATOM 0 H GLY A 30 -2.964 1.648 -0.101 1.00 1.00 H new ATOM 0 HA2 GLY A 30 -2.209 3.069 1.880 1.00 1.00 H new ATOM 0 HA3 GLY A 30 -2.199 1.557 2.766 1.00 1.00 H new ATOM 383 N LEU A 31 0.242 2.566 1.543 1.00 1.00 N ATOM 384 CA LEU A 31 1.575 2.484 0.970 1.00 1.00 C ATOM 385 C LEU A 31 2.301 1.270 1.551 1.00 1.00 C ATOM 386 O LEU A 31 3.209 0.726 0.924 1.00 1.00 O ATOM 387 CB LEU A 31 2.324 3.803 1.169 1.00 1.00 C ATOM 388 CG LEU A 31 1.712 5.031 0.491 1.00 1.00 C ATOM 389 CD1 LEU A 31 2.343 6.320 1.021 1.00 1.00 C ATOM 390 CD2 LEU A 31 1.817 4.926 -1.032 1.00 1.00 C ATOM 0 H LEU A 31 0.102 3.343 2.189 1.00 1.00 H new ATOM 0 HA LEU A 31 1.519 2.335 -0.108 1.00 1.00 H new ATOM 0 HB2 LEU A 31 2.394 4.000 2.239 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.342 3.679 0.800 1.00 1.00 H new ATOM 0 HG LEU A 31 0.651 5.065 0.739 1.00 1.00 H new ATOM 0 HD11 LEU A 31 1.891 7.178 0.523 1.00 1.00 H new ATOM 0 HD12 LEU A 31 2.174 6.393 2.095 1.00 1.00 H new ATOM 0 HD13 LEU A 31 3.415 6.309 0.823 1.00 1.00 H new ATOM 0 HD21 LEU A 31 1.375 5.811 -1.489 1.00 1.00 H new ATOM 0 HD22 LEU A 31 2.866 4.854 -1.320 1.00 1.00 H new ATOM 0 HD23 LEU A 31 1.285 4.038 -1.373 1.00 1.00 H new ATOM 402 N CYS A 32 1.874 0.879 2.743 1.00 1.00 N ATOM 403 CA CYS A 32 2.508 -0.227 3.439 1.00 1.00 C ATOM 404 C CYS A 32 1.567 -1.432 3.385 1.00 1.00 C ATOM 405 O CYS A 32 1.820 -2.451 4.024 1.00 1.00 O ATOM 406 CB CYS A 32 2.876 0.145 4.877 1.00 1.00 C ATOM 407 SG CYS A 32 3.944 -1.069 5.735 1.00 1.00 S ATOM 0 H CYS A 32 1.096 1.309 3.244 1.00 1.00 H new ATOM 0 HA CYS A 32 3.447 -0.478 2.947 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.381 1.111 4.870 1.00 1.00 H new ATOM 0 HB3 CYS A 32 1.958 0.270 5.451 1.00 1.00 H new ATOM 412 N CYS A 33 0.501 -1.274 2.614 1.00 1.00 N ATOM 413 CA CYS A 33 -0.484 -2.334 2.473 1.00 1.00 C ATOM 414 C CYS A 33 -0.141 -3.144 1.221 1.00 1.00 C ATOM 415 O CYS A 33 -0.463 -2.737 0.107 1.00 1.00 O ATOM 416 CB CYS A 33 -1.909 -1.779 2.421 1.00 1.00 C ATOM 417 SG CYS A 33 -3.228 -3.046 2.467 1.00 1.00 S ATOM 0 H CYS A 33 0.298 -0.429 2.081 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.450 -2.985 3.347 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -2.049 -1.098 3.260 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -2.022 -1.190 1.511 1.00 1.00 H new ATOM 422 N GLU A 34 0.508 -4.277 1.449 1.00 1.00 N ATOM 423 CA GLU A 34 0.896 -5.150 0.353 1.00 1.00 C ATOM 424 C GLU A 34 0.276 -6.536 0.535 1.00 1.00 C ATOM 425 O GLU A 34 0.286 -7.086 1.636 1.00 1.00 O ATOM 426 CB GLU A 34 2.418 -5.240 0.237 1.00 1.00 C ATOM 427 CG GLU A 34 3.048 -3.846 0.198 1.00 1.00 C ATOM 428 CD GLU A 34 2.502 -3.029 -0.975 1.00 1.00 C ATOM 429 OE1 GLU A 34 2.425 -3.539 -2.102 1.00 1.00 O ATOM 430 OE2 GLU A 34 2.148 -1.824 -0.681 1.00 1.00 O ATOM 0 H GLU A 34 0.775 -4.610 2.375 1.00 1.00 H new ATOM 0 HA GLU A 34 0.519 -4.724 -0.577 1.00 1.00 H new ATOM 0 HB2 GLU A 34 2.818 -5.800 1.082 1.00 1.00 H new ATOM 0 HB3 GLU A 34 2.686 -5.789 -0.666 1.00 1.00 H new ATOM 0 HG2 GLU A 34 2.845 -3.325 1.134 1.00 1.00 H new ATOM 0 HG3 GLU A 34 4.131 -3.935 0.111 1.00 1.00 H new ATOM 437 N GLN A 35 -0.248 -7.065 -0.561 1.00 1.00 N ATOM 438 CA GLN A 35 -0.974 -8.322 -0.514 1.00 1.00 C ATOM 439 C GLN A 35 -2.187 -8.199 0.411 1.00 1.00 C ATOM 440 O GLN A 35 -2.563 -9.161 1.078 1.00 1.00 O ATOM 441 CB GLN A 35 -0.060 -9.466 -0.070 1.00 1.00 C ATOM 442 CG GLN A 35 -0.369 -10.747 -0.848 1.00 1.00 C ATOM 443 CD GLN A 35 -1.665 -11.391 -0.353 1.00 1.00 C ATOM 444 OE1 GLN A 35 -1.693 -12.116 0.628 1.00 1.00 O ATOM 445 NE2 GLN A 35 -2.733 -11.088 -1.084 1.00 1.00 N ATOM 0 H GLN A 35 -0.184 -6.645 -1.488 1.00 1.00 H new ATOM 0 HA GLN A 35 -1.329 -8.553 -1.518 1.00 1.00 H new ATOM 0 HB2 GLN A 35 0.982 -9.185 -0.224 1.00 1.00 H new ATOM 0 HB3 GLN A 35 -0.187 -9.645 0.998 1.00 1.00 H new ATOM 0 HG2 GLN A 35 -0.455 -10.519 -1.911 1.00 1.00 H new ATOM 0 HG3 GLN A 35 0.456 -11.451 -0.738 1.00 1.00 H new ATOM 0 HE21 GLN A 35 -2.640 -10.474 -1.893 1.00 1.00 H new ATOM 0 HE22 GLN A 35 -3.646 -11.469 -0.835 1.00 1.00 H new ATOM 454 N CYS A 36 -2.767 -7.008 0.418 1.00 1.00 N ATOM 455 CA CYS A 36 -3.940 -6.751 1.237 1.00 1.00 C ATOM 456 C CYS A 36 -3.551 -6.937 2.705 1.00 1.00 C ATOM 457 O CYS A 36 -4.407 -7.198 3.550 1.00 1.00 O ATOM 458 CB CYS A 36 -5.113 -7.649 0.840 1.00 1.00 C ATOM 459 SG CYS A 36 -5.471 -7.695 -0.955 1.00 1.00 S ATOM 0 H CYS A 36 -2.447 -6.210 -0.130 1.00 1.00 H new ATOM 0 HA CYS A 36 -4.280 -5.728 1.079 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -4.907 -8.664 1.181 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -6.006 -7.310 1.366 1.00 1.00 H new ATOM 464 N LYS A 37 -2.260 -6.796 2.965 1.00 1.00 N ATOM 465 CA LYS A 37 -1.721 -7.114 4.275 1.00 1.00 C ATOM 466 C LYS A 37 -0.696 -6.050 4.674 1.00 1.00 C ATOM 467 O LYS A 37 -0.238 -5.279 3.832 1.00 1.00 O ATOM 468 CB LYS A 37 -1.164 -8.540 4.293 1.00 1.00 C ATOM 469 CG LYS A 37 -2.296 -9.570 4.308 1.00 1.00 C ATOM 470 CD LYS A 37 -1.769 -10.969 3.983 1.00 1.00 C ATOM 471 CE LYS A 37 -2.918 -11.967 3.834 1.00 1.00 C ATOM 472 NZ LYS A 37 -2.439 -13.221 3.211 1.00 1.00 N ATOM 0 H LYS A 37 -1.571 -6.465 2.289 1.00 1.00 H new ATOM 0 HA LYS A 37 -2.511 -7.094 5.026 1.00 1.00 H new ATOM 0 HB2 LYS A 37 -0.534 -8.699 3.418 1.00 1.00 H new ATOM 0 HB3 LYS A 37 -0.532 -8.676 5.170 1.00 1.00 H new ATOM 0 HG2 LYS A 37 -2.774 -9.576 5.288 1.00 1.00 H new ATOM 0 HG3 LYS A 37 -3.059 -9.287 3.583 1.00 1.00 H new ATOM 0 HD2 LYS A 37 -1.188 -10.938 3.061 1.00 1.00 H new ATOM 0 HD3 LYS A 37 -1.095 -11.300 4.773 1.00 1.00 H new ATOM 0 HE2 LYS A 37 -3.350 -12.182 4.812 1.00 1.00 H new ATOM 0 HE3 LYS A 37 -3.710 -11.531 3.225 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 -3.216 -13.912 3.179 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 -2.110 -13.025 2.244 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 -1.654 -13.609 3.771 1.00 1.00 H new ATOM 485 N PHE A 38 -0.367 -6.042 5.956 1.00 1.00 N ATOM 486 CA PHE A 38 0.624 -5.111 6.470 1.00 1.00 C ATOM 487 C PHE A 38 2.043 -5.608 6.185 1.00 1.00 C ATOM 488 O PHE A 38 2.470 -6.624 6.733 1.00 1.00 O ATOM 489 CB PHE A 38 0.419 -5.029 7.984 1.00 1.00 C ATOM 490 CG PHE A 38 -0.737 -4.121 8.406 1.00 1.00 C ATOM 491 CD1 PHE A 38 -1.990 -4.348 7.931 1.00 1.00 C ATOM 492 CD2 PHE A 38 -0.512 -3.085 9.258 1.00 1.00 C ATOM 493 CE1 PHE A 38 -3.064 -3.505 8.323 1.00 1.00 C ATOM 494 CE2 PHE A 38 -1.585 -2.242 9.651 1.00 1.00 C ATOM 495 CZ PHE A 38 -2.838 -2.469 9.174 1.00 1.00 C ATOM 0 H PHE A 38 -0.769 -6.666 6.656 1.00 1.00 H new ATOM 0 HA PHE A 38 0.505 -4.139 5.991 1.00 1.00 H new ATOM 0 HB2 PHE A 38 0.240 -6.032 8.371 1.00 1.00 H new ATOM 0 HB3 PHE A 38 1.338 -4.669 8.446 1.00 1.00 H new ATOM 0 HD1 PHE A 38 -2.169 -5.171 7.255 1.00 1.00 H new ATOM 0 HD2 PHE A 38 0.483 -2.903 9.636 1.00 1.00 H new ATOM 0 HE1 PHE A 38 -4.059 -3.687 7.945 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -1.406 -1.420 10.329 1.00 1.00 H new ATOM 0 HZ PHE A 38 -3.654 -1.826 9.471 1.00 1.00 H new ATOM 505 N SER A 39 2.734 -4.870 5.331 1.00 1.00 N ATOM 506 CA SER A 39 4.063 -5.269 4.900 1.00 1.00 C ATOM 507 C SER A 39 5.021 -5.273 6.094 1.00 1.00 C ATOM 508 O SER A 39 4.724 -4.685 7.132 1.00 1.00 O ATOM 509 CB SER A 39 4.588 -4.342 3.801 1.00 1.00 C ATOM 510 OG SER A 39 6.011 -4.272 3.797 1.00 1.00 O ATOM 0 H SER A 39 2.399 -3.996 4.925 1.00 1.00 H new ATOM 0 HA SER A 39 4.001 -6.276 4.488 1.00 1.00 H new ATOM 0 HB2 SER A 39 4.240 -4.696 2.831 1.00 1.00 H new ATOM 0 HB3 SER A 39 4.176 -3.343 3.942 1.00 1.00 H new ATOM 0 HG SER A 39 6.294 -3.358 4.010 1.00 1.00 H new ATOM 516 N ARG A 40 6.148 -5.941 5.904 1.00 1.00 N ATOM 517 CA ARG A 40 7.107 -6.112 6.982 1.00 1.00 C ATOM 518 C ARG A 40 7.834 -4.794 7.261 1.00 1.00 C ATOM 519 O ARG A 40 7.880 -3.914 6.404 1.00 1.00 O ATOM 520 CB ARG A 40 8.136 -7.192 6.640 1.00 1.00 C ATOM 521 CG ARG A 40 9.064 -6.726 5.515 1.00 1.00 C ATOM 522 CD ARG A 40 10.098 -7.803 5.179 1.00 1.00 C ATOM 523 NE ARG A 40 11.110 -7.887 6.256 1.00 1.00 N ATOM 524 CZ ARG A 40 12.123 -7.009 6.413 1.00 1.00 C ATOM 525 NH1 ARG A 40 12.267 -5.970 5.563 1.00 1.00 N ATOM 526 NH2 ARG A 40 12.970 -7.182 7.410 1.00 1.00 N ATOM 0 H ARG A 40 6.419 -6.371 5.020 1.00 1.00 H new ATOM 0 HA ARG A 40 6.555 -6.421 7.869 1.00 1.00 H new ATOM 0 HB2 ARG A 40 8.724 -7.433 7.526 1.00 1.00 H new ATOM 0 HB3 ARG A 40 7.624 -8.106 6.339 1.00 1.00 H new ATOM 0 HG2 ARG A 40 8.477 -6.491 4.628 1.00 1.00 H new ATOM 0 HG3 ARG A 40 9.572 -5.809 5.813 1.00 1.00 H new ATOM 0 HD2 ARG A 40 9.604 -8.767 5.057 1.00 1.00 H new ATOM 0 HD3 ARG A 40 10.583 -7.570 4.231 1.00 1.00 H new ATOM 0 HE ARG A 40 11.037 -8.657 6.921 1.00 1.00 H new ATOM 0 HH11 ARG A 40 11.607 -5.844 4.795 1.00 1.00 H new ATOM 0 HH12 ARG A 40 13.035 -5.311 5.689 1.00 1.00 H new ATOM 0 HH21 ARG A 40 12.853 -7.970 8.047 1.00 1.00 H new ATOM 0 HH22 ARG A 40 13.741 -6.528 7.543 1.00 1.00 H new ATOM 539 N ALA A 41 8.384 -4.701 8.462 1.00 1.00 N ATOM 540 CA ALA A 41 9.117 -3.511 8.859 1.00 1.00 C ATOM 541 C ALA A 41 10.406 -3.415 8.039 1.00 1.00 C ATOM 542 O ALA A 41 11.139 -4.394 7.912 1.00 1.00 O ATOM 543 CB ALA A 41 9.386 -3.556 10.364 1.00 1.00 C ATOM 0 H ALA A 41 8.337 -5.430 9.174 1.00 1.00 H new ATOM 0 HA ALA A 41 8.531 -2.614 8.659 1.00 1.00 H new ATOM 0 HB1 ALA A 41 9.936 -2.663 10.662 1.00 1.00 H new ATOM 0 HB2 ALA A 41 8.439 -3.595 10.902 1.00 1.00 H new ATOM 0 HB3 ALA A 41 9.975 -4.442 10.602 1.00 1.00 H new ATOM 549 N GLY A 42 10.641 -2.227 7.503 1.00 1.00 N ATOM 550 CA GLY A 42 11.922 -1.922 6.891 1.00 1.00 C ATOM 551 C GLY A 42 11.819 -1.946 5.364 1.00 1.00 C ATOM 552 O GLY A 42 12.694 -1.429 4.671 1.00 1.00 O ATOM 0 H GLY A 42 9.965 -1.464 7.480 1.00 1.00 H new ATOM 0 HA2 GLY A 42 12.262 -0.940 7.221 1.00 1.00 H new ATOM 0 HA3 GLY A 42 12.668 -2.645 7.220 1.00 1.00 H new ATOM 556 N LYS A 43 10.742 -2.552 4.885 1.00 1.00 N ATOM 557 CA LYS A 43 10.514 -2.650 3.453 1.00 1.00 C ATOM 558 C LYS A 43 10.204 -1.261 2.894 1.00 1.00 C ATOM 559 O LYS A 43 9.531 -0.461 3.544 1.00 1.00 O ATOM 560 CB LYS A 43 9.431 -3.689 3.155 1.00 1.00 C ATOM 561 CG LYS A 43 9.296 -3.923 1.648 1.00 1.00 C ATOM 562 CD LYS A 43 8.416 -5.140 1.359 1.00 1.00 C ATOM 563 CE LYS A 43 9.242 -6.429 1.372 1.00 1.00 C ATOM 564 NZ LYS A 43 9.918 -6.624 0.070 1.00 1.00 N ATOM 0 H LYS A 43 10.018 -2.980 5.463 1.00 1.00 H new ATOM 0 HA LYS A 43 11.412 -3.004 2.947 1.00 1.00 H new ATOM 0 HB2 LYS A 43 9.676 -4.628 3.652 1.00 1.00 H new ATOM 0 HB3 LYS A 43 8.477 -3.352 3.561 1.00 1.00 H new ATOM 0 HG2 LYS A 43 8.867 -3.039 1.176 1.00 1.00 H new ATOM 0 HG3 LYS A 43 10.283 -4.071 1.209 1.00 1.00 H new ATOM 0 HD2 LYS A 43 7.623 -5.205 2.104 1.00 1.00 H new ATOM 0 HD3 LYS A 43 7.934 -5.022 0.389 1.00 1.00 H new ATOM 0 HE2 LYS A 43 9.983 -6.385 2.170 1.00 1.00 H new ATOM 0 HE3 LYS A 43 8.595 -7.280 1.584 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 10.474 -7.503 0.096 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 9.206 -6.687 -0.685 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 10.550 -5.820 -0.117 1.00 1.00 H new ATOM 577 N ILE A 44 10.709 -1.015 1.694 1.00 1.00 N ATOM 578 CA ILE A 44 10.589 0.300 1.086 1.00 1.00 C ATOM 579 C ILE A 44 9.134 0.535 0.675 1.00 1.00 C ATOM 580 O ILE A 44 8.585 -0.212 -0.136 1.00 1.00 O ATOM 581 CB ILE A 44 11.585 0.451 -0.065 1.00 1.00 C ATOM 582 CG1 ILE A 44 13.009 0.133 0.396 1.00 1.00 C ATOM 583 CG2 ILE A 44 11.484 1.840 -0.698 1.00 1.00 C ATOM 584 CD1 ILE A 44 13.334 0.854 1.705 1.00 1.00 C ATOM 0 H ILE A 44 11.202 -1.704 1.126 1.00 1.00 H new ATOM 0 HA ILE A 44 10.848 1.078 1.805 1.00 1.00 H new ATOM 0 HB ILE A 44 11.328 -0.274 -0.837 1.00 1.00 H new ATOM 0 HG12 ILE A 44 13.120 -0.943 0.532 1.00 1.00 H new ATOM 0 HG13 ILE A 44 13.720 0.432 -0.374 1.00 1.00 H new ATOM 0 HG21 ILE A 44 12.203 1.921 -1.514 1.00 1.00 H new ATOM 0 HG22 ILE A 44 10.476 1.991 -1.086 1.00 1.00 H new ATOM 0 HG23 ILE A 44 11.701 2.599 0.054 1.00 1.00 H new ATOM 0 HD11 ILE A 44 14.352 0.611 2.011 1.00 1.00 H new ATOM 0 HD12 ILE A 44 13.246 1.931 1.559 1.00 1.00 H new ATOM 0 HD13 ILE A 44 12.636 0.535 2.479 1.00 1.00 H new ATOM 596 N CYS A 45 8.550 1.574 1.253 1.00 1.00 N ATOM 597 CA CYS A 45 7.171 1.920 0.951 1.00 1.00 C ATOM 598 C CYS A 45 7.171 2.992 -0.140 1.00 1.00 C ATOM 599 O CYS A 45 6.241 3.068 -0.941 1.00 1.00 O ATOM 600 CB CYS A 45 6.417 2.379 2.202 1.00 1.00 C ATOM 601 SG CYS A 45 7.129 3.847 3.031 1.00 1.00 S ATOM 0 H CYS A 45 9.006 2.187 1.928 1.00 1.00 H new ATOM 0 HA CYS A 45 6.643 1.037 0.590 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.385 2.599 1.927 1.00 1.00 H new ATOM 0 HB3 CYS A 45 6.388 1.555 2.915 1.00 1.00 H new ATOM 606 N ARG A 46 8.227 3.793 -0.137 1.00 1.00 N ATOM 607 CA ARG A 46 8.324 4.906 -1.066 1.00 1.00 C ATOM 608 C ARG A 46 9.749 5.022 -1.609 1.00 1.00 C ATOM 609 O ARG A 46 10.715 4.876 -0.862 1.00 1.00 O ATOM 610 CB ARG A 46 7.934 6.223 -0.391 1.00 1.00 C ATOM 611 CG ARG A 46 7.454 7.247 -1.421 1.00 1.00 C ATOM 612 CD ARG A 46 7.113 8.580 -0.753 1.00 1.00 C ATOM 613 NE ARG A 46 5.754 8.520 -0.170 1.00 1.00 N ATOM 614 CZ ARG A 46 5.496 8.535 1.155 1.00 1.00 C ATOM 615 NH1 ARG A 46 6.459 8.210 2.044 1.00 1.00 N ATOM 616 NH2 ARG A 46 4.289 8.871 1.569 1.00 1.00 N ATOM 0 H ARG A 46 9.022 3.693 0.494 1.00 1.00 H new ATOM 0 HA ARG A 46 7.633 4.713 -1.887 1.00 1.00 H new ATOM 0 HB2 ARG A 46 7.147 6.041 0.340 1.00 1.00 H new ATOM 0 HB3 ARG A 46 8.789 6.623 0.154 1.00 1.00 H new ATOM 0 HG2 ARG A 46 8.227 7.401 -2.173 1.00 1.00 H new ATOM 0 HG3 ARG A 46 6.576 6.862 -1.940 1.00 1.00 H new ATOM 0 HD2 ARG A 46 7.842 8.803 0.026 1.00 1.00 H new ATOM 0 HD3 ARG A 46 7.169 9.387 -1.483 1.00 1.00 H new ATOM 0 HE ARG A 46 4.962 8.464 -0.810 1.00 1.00 H new ATOM 0 HH11 ARG A 46 7.389 7.951 1.716 1.00 1.00 H new ATOM 0 HH12 ARG A 46 6.256 8.224 3.044 1.00 1.00 H new ATOM 0 HH21 ARG A 46 3.567 9.115 0.891 1.00 1.00 H new ATOM 0 HH22 ARG A 46 4.078 8.887 2.567 1.00 1.00 H new ATOM 629 N ILE A 47 9.836 5.283 -2.905 1.00 1.00 N ATOM 630 CA ILE A 47 11.117 5.573 -3.527 1.00 1.00 C ATOM 631 C ILE A 47 11.417 7.066 -3.394 1.00 1.00 C ATOM 632 O ILE A 47 10.560 7.903 -3.671 1.00 1.00 O ATOM 633 CB ILE A 47 11.138 5.067 -4.970 1.00 1.00 C ATOM 634 CG1 ILE A 47 10.888 3.559 -5.028 1.00 1.00 C ATOM 635 CG2 ILE A 47 12.441 5.458 -5.669 1.00 1.00 C ATOM 636 CD1 ILE A 47 9.474 3.256 -5.531 1.00 1.00 C ATOM 0 H ILE A 47 9.040 5.300 -3.542 1.00 1.00 H new ATOM 0 HA ILE A 47 11.919 5.040 -3.015 1.00 1.00 H new ATOM 0 HB ILE A 47 10.324 5.549 -5.511 1.00 1.00 H new ATOM 0 HG12 ILE A 47 11.620 3.091 -5.686 1.00 1.00 H new ATOM 0 HG13 ILE A 47 11.026 3.126 -4.037 1.00 1.00 H new ATOM 0 HG21 ILE A 47 12.430 5.086 -6.694 1.00 1.00 H new ATOM 0 HG22 ILE A 47 12.537 6.544 -5.678 1.00 1.00 H new ATOM 0 HG23 ILE A 47 13.285 5.023 -5.134 1.00 1.00 H new ATOM 0 HD11 ILE A 47 9.322 2.177 -5.563 1.00 1.00 H new ATOM 0 HD12 ILE A 47 8.744 3.705 -4.858 1.00 1.00 H new ATOM 0 HD13 ILE A 47 9.347 3.670 -6.531 1.00 1.00 H new ATOM 648 N PRO A 48 12.670 7.364 -2.957 1.00 1.00 N ATOM 649 CA PRO A 48 13.089 8.742 -2.765 1.00 1.00 C ATOM 650 C PRO A 48 13.356 9.426 -4.107 1.00 1.00 C ATOM 651 O PRO A 48 13.314 8.782 -5.155 1.00 1.00 O ATOM 652 CB PRO A 48 14.325 8.659 -1.883 1.00 1.00 C ATOM 653 CG PRO A 48 14.822 7.227 -1.997 1.00 1.00 C ATOM 654 CD PRO A 48 13.719 6.400 -2.636 1.00 1.00 C ATOM 0 HA PRO A 48 12.320 9.353 -2.293 1.00 1.00 H new ATOM 0 HB2 PRO A 48 15.088 9.365 -2.212 1.00 1.00 H new ATOM 0 HB3 PRO A 48 14.085 8.908 -0.849 1.00 1.00 H new ATOM 0 HG2 PRO A 48 15.729 7.185 -2.600 1.00 1.00 H new ATOM 0 HG3 PRO A 48 15.075 6.831 -1.013 1.00 1.00 H new ATOM 0 HD2 PRO A 48 14.075 5.890 -3.531 1.00 1.00 H new ATOM 0 HD3 PRO A 48 13.355 5.631 -1.954 1.00 1.00 H new ATOM 662 N ARG A 49 13.627 10.721 -4.033 1.00 1.00 N ATOM 663 CA ARG A 49 14.213 11.429 -5.157 1.00 1.00 C ATOM 664 C ARG A 49 15.166 12.519 -4.660 1.00 1.00 C ATOM 665 O ARG A 49 14.947 13.103 -3.600 1.00 1.00 O ATOM 666 CB ARG A 49 13.131 12.066 -6.030 1.00 1.00 C ATOM 667 CG ARG A 49 12.333 13.107 -5.243 1.00 1.00 C ATOM 668 CD ARG A 49 11.109 13.572 -6.034 1.00 1.00 C ATOM 669 NE ARG A 49 10.279 14.471 -5.200 1.00 1.00 N ATOM 670 CZ ARG A 49 9.399 14.043 -4.271 1.00 1.00 C ATOM 671 NH1 ARG A 49 9.265 12.726 -4.009 1.00 1.00 N ATOM 672 NH2 ARG A 49 8.671 14.932 -3.621 1.00 1.00 N ATOM 0 H ARG A 49 13.451 11.298 -3.211 1.00 1.00 H new ATOM 0 HA ARG A 49 14.766 10.704 -5.754 1.00 1.00 H new ATOM 0 HB2 ARG A 49 13.591 12.536 -6.899 1.00 1.00 H new ATOM 0 HB3 ARG A 49 12.459 11.294 -6.403 1.00 1.00 H new ATOM 0 HG2 ARG A 49 12.015 12.683 -4.290 1.00 1.00 H new ATOM 0 HG3 ARG A 49 12.969 13.962 -5.015 1.00 1.00 H new ATOM 0 HD2 ARG A 49 11.426 14.091 -6.939 1.00 1.00 H new ATOM 0 HD3 ARG A 49 10.521 12.710 -6.350 1.00 1.00 H new ATOM 0 HE ARG A 49 10.379 15.477 -5.336 1.00 1.00 H new ATOM 0 HH11 ARG A 49 9.831 12.045 -4.515 1.00 1.00 H new ATOM 0 HH12 ARG A 49 8.597 12.411 -3.305 1.00 1.00 H new ATOM 0 HH21 ARG A 49 8.778 15.926 -3.824 1.00 1.00 H new ATOM 0 HH22 ARG A 49 8.001 14.625 -2.916 1.00 1.00 H new ATOM 685 N GLY A 50 16.201 12.760 -5.450 1.00 1.00 N ATOM 686 CA GLY A 50 17.252 13.680 -5.047 1.00 1.00 C ATOM 687 C GLY A 50 18.034 13.130 -3.853 1.00 1.00 C ATOM 688 O GLY A 50 18.646 12.066 -3.945 1.00 1.00 O ATOM 0 H GLY A 50 16.335 12.335 -6.367 1.00 1.00 H new ATOM 0 HA2 GLY A 50 17.930 13.851 -5.883 1.00 1.00 H new ATOM 0 HA3 GLY A 50 16.816 14.645 -4.787 1.00 1.00 H new ATOM 692 N ASP A 51 17.989 13.879 -2.761 1.00 1.00 N ATOM 693 CA ASP A 51 18.892 13.636 -1.649 1.00 1.00 C ATOM 694 C ASP A 51 18.116 12.991 -0.499 1.00 1.00 C ATOM 695 O ASP A 51 18.657 12.795 0.588 1.00 1.00 O ATOM 696 CB ASP A 51 19.498 14.943 -1.135 1.00 1.00 C ATOM 697 CG ASP A 51 18.483 16.038 -0.800 1.00 1.00 C ATOM 698 OD1 ASP A 51 17.592 16.351 -1.602 1.00 1.00 O ATOM 699 OD2 ASP A 51 18.636 16.587 0.358 1.00 1.00 O ATOM 0 H ASP A 51 17.341 14.655 -2.623 1.00 1.00 H new ATOM 0 HA ASP A 51 19.690 12.982 -2.000 1.00 1.00 H new ATOM 0 HB2 ASP A 51 20.085 14.727 -0.242 1.00 1.00 H new ATOM 0 HB3 ASP A 51 20.189 15.326 -1.886 1.00 1.00 H new ATOM 704 N MET A 52 16.859 12.677 -0.777 1.00 1.00 N ATOM 705 CA MET A 52 15.957 12.203 0.259 1.00 1.00 C ATOM 706 C MET A 52 16.265 10.751 0.630 1.00 1.00 C ATOM 707 O MET A 52 16.732 9.979 -0.206 1.00 1.00 O ATOM 708 CB MET A 52 14.513 12.311 -0.232 1.00 1.00 C ATOM 709 CG MET A 52 13.928 13.690 0.082 1.00 1.00 C ATOM 710 SD MET A 52 14.677 14.924 -0.967 1.00 1.00 S ATOM 711 CE MET A 52 13.866 16.389 -0.350 1.00 1.00 C ATOM 0 H MET A 52 16.443 12.742 -1.706 1.00 1.00 H new ATOM 0 HA MET A 52 16.094 12.822 1.146 1.00 1.00 H new ATOM 0 HB2 MET A 52 14.476 12.133 -1.307 1.00 1.00 H new ATOM 0 HB3 MET A 52 13.906 11.539 0.240 1.00 1.00 H new ATOM 0 HG2 MET A 52 12.849 13.679 -0.069 1.00 1.00 H new ATOM 0 HG3 MET A 52 14.101 13.938 1.129 1.00 1.00 H new ATOM 0 HE1 MET A 52 14.221 17.260 -0.900 1.00 1.00 H new ATOM 0 HE2 MET A 52 12.788 16.291 -0.481 1.00 1.00 H new ATOM 0 HE3 MET A 52 14.093 16.512 0.709 1.00 1.00 H new ATOM 721 N PRO A 53 15.982 10.414 1.916 1.00 1.00 N ATOM 722 CA PRO A 53 16.020 9.029 2.353 1.00 1.00 C ATOM 723 C PRO A 53 14.798 8.261 1.848 1.00 1.00 C ATOM 724 O PRO A 53 13.741 8.850 1.619 1.00 1.00 O ATOM 725 CB PRO A 53 16.094 9.096 3.870 1.00 1.00 C ATOM 726 CG PRO A 53 15.628 10.493 4.248 1.00 1.00 C ATOM 727 CD PRO A 53 15.621 11.339 2.986 1.00 1.00 C ATOM 0 HA PRO A 53 16.874 8.485 1.950 1.00 1.00 H new ATOM 0 HB2 PRO A 53 15.460 8.336 4.326 1.00 1.00 H new ATOM 0 HB3 PRO A 53 17.110 8.915 4.220 1.00 1.00 H new ATOM 0 HG2 PRO A 53 14.632 10.457 4.689 1.00 1.00 H new ATOM 0 HG3 PRO A 53 16.292 10.928 4.995 1.00 1.00 H new ATOM 0 HD2 PRO A 53 14.640 11.782 2.812 1.00 1.00 H new ATOM 0 HD3 PRO A 53 16.334 12.160 3.056 1.00 1.00 H new ATOM 735 N ASP A 54 14.981 6.958 1.688 1.00 1.00 N ATOM 736 CA ASP A 54 13.869 6.080 1.366 1.00 1.00 C ATOM 737 C ASP A 54 12.987 5.907 2.605 1.00 1.00 C ATOM 738 O ASP A 54 13.493 5.751 3.714 1.00 1.00 O ATOM 739 CB ASP A 54 14.365 4.697 0.942 1.00 1.00 C ATOM 740 CG ASP A 54 15.358 4.043 1.904 1.00 1.00 C ATOM 741 OD1 ASP A 54 16.585 4.417 1.758 1.00 1.00 O ATOM 742 OD2 ASP A 54 14.981 3.217 2.749 1.00 1.00 O ATOM 0 H ASP A 54 15.883 6.490 1.775 1.00 1.00 H new ATOM 0 HA ASP A 54 13.310 6.530 0.545 1.00 1.00 H new ATOM 0 HB2 ASP A 54 13.504 4.038 0.829 1.00 1.00 H new ATOM 0 HB3 ASP A 54 14.834 4.781 -0.039 1.00 1.00 H new ATOM 747 N ASP A 55 11.683 5.939 2.373 1.00 1.00 N ATOM 748 CA ASP A 55 10.726 5.735 3.447 1.00 1.00 C ATOM 749 C ASP A 55 10.464 4.238 3.614 1.00 1.00 C ATOM 750 O ASP A 55 10.421 3.498 2.632 1.00 1.00 O ATOM 751 CB ASP A 55 9.392 6.417 3.134 1.00 1.00 C ATOM 752 CG ASP A 55 8.441 6.554 4.324 1.00 1.00 C ATOM 753 OD1 ASP A 55 8.758 5.852 5.359 1.00 1.00 O ATOM 754 OD2 ASP A 55 7.447 7.294 4.266 1.00 1.00 O ATOM 0 H ASP A 55 11.267 6.103 1.456 1.00 1.00 H new ATOM 0 HA ASP A 55 11.145 6.164 4.357 1.00 1.00 H new ATOM 0 HB2 ASP A 55 9.594 7.410 2.734 1.00 1.00 H new ATOM 0 HB3 ASP A 55 8.888 5.853 2.349 1.00 1.00 H new ATOM 759 N ARG A 56 10.296 3.835 4.865 1.00 1.00 N ATOM 760 CA ARG A 56 10.283 2.420 5.200 1.00 1.00 C ATOM 761 C ARG A 56 9.019 2.074 5.991 1.00 1.00 C ATOM 762 O ARG A 56 8.512 2.899 6.748 1.00 1.00 O ATOM 763 CB ARG A 56 11.514 2.040 6.026 1.00 1.00 C ATOM 764 CG ARG A 56 12.788 2.133 5.185 1.00 1.00 C ATOM 765 CD ARG A 56 14.035 2.076 6.072 1.00 1.00 C ATOM 766 NE ARG A 56 15.254 2.075 5.232 1.00 1.00 N ATOM 767 CZ ARG A 56 16.511 2.105 5.723 1.00 1.00 C ATOM 768 NH1 ARG A 56 16.725 2.144 7.055 1.00 1.00 N ATOM 769 NH2 ARG A 56 17.526 2.095 4.879 1.00 1.00 N ATOM 0 H ARG A 56 10.168 4.463 5.659 1.00 1.00 H new ATOM 0 HA ARG A 56 10.297 1.857 4.267 1.00 1.00 H new ATOM 0 HB2 ARG A 56 11.595 2.700 6.890 1.00 1.00 H new ATOM 0 HB3 ARG A 56 11.400 1.026 6.410 1.00 1.00 H new ATOM 0 HG2 ARG A 56 12.813 1.316 4.464 1.00 1.00 H new ATOM 0 HG3 ARG A 56 12.785 3.062 4.615 1.00 1.00 H new ATOM 0 HD2 ARG A 56 14.050 2.931 6.748 1.00 1.00 H new ATOM 0 HD3 ARG A 56 14.010 1.180 6.692 1.00 1.00 H new ATOM 0 HE ARG A 56 15.137 2.050 4.219 1.00 1.00 H new ATOM 0 HH11 ARG A 56 15.934 2.151 7.699 1.00 1.00 H new ATOM 0 HH12 ARG A 56 17.678 2.166 7.418 1.00 1.00 H new ATOM 0 HH21 ARG A 56 17.353 2.065 3.874 1.00 1.00 H new ATOM 0 HH22 ARG A 56 18.483 2.117 5.232 1.00 1.00 H new ATOM 782 N CYS A 57 8.548 0.852 5.786 1.00 1.00 N ATOM 783 CA CYS A 57 7.391 0.364 6.515 1.00 1.00 C ATOM 784 C CYS A 57 7.755 0.291 8.000 1.00 1.00 C ATOM 785 O CYS A 57 8.870 -0.089 8.350 1.00 1.00 O ATOM 786 CB CYS A 57 6.910 -0.984 5.978 1.00 1.00 C ATOM 787 SG CYS A 57 5.693 -0.878 4.615 1.00 1.00 S ATOM 0 H CYS A 57 8.948 0.186 5.125 1.00 1.00 H new ATOM 0 HA CYS A 57 6.556 1.052 6.380 1.00 1.00 H new ATOM 0 HB2 CYS A 57 7.774 -1.550 5.631 1.00 1.00 H new ATOM 0 HB3 CYS A 57 6.467 -1.549 6.798 1.00 1.00 H new ATOM 792 N THR A 58 6.791 0.660 8.831 1.00 1.00 N ATOM 793 CA THR A 58 6.892 0.399 10.257 1.00 1.00 C ATOM 794 C THR A 58 6.669 -1.086 10.544 1.00 1.00 C ATOM 795 O THR A 58 7.287 -1.648 11.447 1.00 1.00 O ATOM 796 CB THR A 58 5.898 1.313 10.977 1.00 1.00 C ATOM 797 OG1 THR A 58 4.898 1.578 9.997 1.00 1.00 O ATOM 798 CG2 THR A 58 6.489 2.690 11.289 1.00 1.00 C ATOM 0 H THR A 58 5.937 1.137 8.544 1.00 1.00 H new ATOM 0 HA THR A 58 7.891 0.624 10.630 1.00 1.00 H new ATOM 0 HB THR A 58 5.574 0.839 11.903 1.00 1.00 H new ATOM 0 HG1 THR A 58 5.065 2.453 9.588 1.00 1.00 H new ATOM 0 HG21 THR A 58 5.743 3.299 11.800 1.00 1.00 H new ATOM 0 HG22 THR A 58 7.363 2.574 11.930 1.00 1.00 H new ATOM 0 HG23 THR A 58 6.782 3.179 10.360 1.00 1.00 H new ATOM 806 N GLY A 59 5.783 -1.682 9.757 1.00 1.00 N ATOM 807 CA GLY A 59 5.218 -2.973 10.111 1.00 1.00 C ATOM 808 C GLY A 59 4.166 -2.828 11.214 1.00 1.00 C ATOM 809 O GLY A 59 3.827 -3.802 11.885 1.00 1.00 O ATOM 0 H GLY A 59 5.444 -1.294 8.877 1.00 1.00 H new ATOM 0 HA2 GLY A 59 4.766 -3.430 9.231 1.00 1.00 H new ATOM 0 HA3 GLY A 59 6.011 -3.642 10.446 1.00 1.00 H new ATOM 813 N GLN A 60 3.680 -1.604 11.365 1.00 1.00 N ATOM 814 CA GLN A 60 2.673 -1.320 12.374 1.00 1.00 C ATOM 815 C GLN A 60 1.635 -0.339 11.825 1.00 1.00 C ATOM 816 O GLN A 60 0.967 0.355 12.590 1.00 1.00 O ATOM 817 CB GLN A 60 3.317 -0.779 13.653 1.00 1.00 C ATOM 818 CG GLN A 60 2.492 -1.159 14.884 1.00 1.00 C ATOM 819 CD GLN A 60 3.125 -0.602 16.160 1.00 1.00 C ATOM 820 OE1 GLN A 60 2.737 0.434 16.676 1.00 1.00 O ATOM 821 NE2 GLN A 60 4.119 -1.344 16.641 1.00 1.00 N ATOM 0 H GLN A 60 3.964 -0.799 10.807 1.00 1.00 H new ATOM 0 HA GLN A 60 2.166 -2.251 12.627 1.00 1.00 H new ATOM 0 HB2 GLN A 60 4.328 -1.175 13.751 1.00 1.00 H new ATOM 0 HB3 GLN A 60 3.405 0.306 13.590 1.00 1.00 H new ATOM 0 HG2 GLN A 60 1.477 -0.775 14.779 1.00 1.00 H new ATOM 0 HG3 GLN A 60 2.416 -2.244 14.955 1.00 1.00 H new ATOM 0 HE21 GLN A 60 4.395 -2.201 16.161 1.00 1.00 H new ATOM 0 HE22 GLN A 60 4.605 -1.056 17.490 1.00 1.00 H new ATOM 830 N SER A 61 1.530 -0.316 10.505 1.00 1.00 N ATOM 831 CA SER A 61 0.589 0.573 9.845 1.00 1.00 C ATOM 832 C SER A 61 0.367 0.120 8.401 1.00 1.00 C ATOM 833 O SER A 61 1.255 -0.472 7.789 1.00 1.00 O ATOM 834 CB SER A 61 1.083 2.021 9.877 1.00 1.00 C ATOM 835 OG SER A 61 0.167 2.912 9.248 1.00 1.00 O ATOM 0 H SER A 61 2.081 -0.899 9.874 1.00 1.00 H new ATOM 0 HA SER A 61 -0.358 0.529 10.383 1.00 1.00 H new ATOM 0 HB2 SER A 61 1.236 2.329 10.911 1.00 1.00 H new ATOM 0 HB3 SER A 61 2.051 2.085 9.379 1.00 1.00 H new ATOM 0 HG SER A 61 0.643 3.460 8.590 1.00 1.00 H new ATOM 841 N ALA A 62 -0.822 0.418 7.897 1.00 1.00 N ATOM 842 CA ALA A 62 -1.133 0.148 6.503 1.00 1.00 C ATOM 843 C ALA A 62 -0.594 1.289 5.636 1.00 1.00 C ATOM 844 O ALA A 62 -0.293 1.090 4.460 1.00 1.00 O ATOM 845 CB ALA A 62 -2.643 -0.041 6.344 1.00 1.00 C ATOM 0 H ALA A 62 -1.581 0.844 8.429 1.00 1.00 H new ATOM 0 HA ALA A 62 -0.653 -0.773 6.173 1.00 1.00 H new ATOM 0 HB1 ALA A 62 -2.876 -0.243 5.299 1.00 1.00 H new ATOM 0 HB2 ALA A 62 -2.971 -0.880 6.958 1.00 1.00 H new ATOM 0 HB3 ALA A 62 -3.159 0.865 6.662 1.00 1.00 H new ATOM 851 N ASP A 63 -0.489 2.458 6.250 1.00 1.00 N ATOM 852 CA ASP A 63 0.100 3.605 5.580 1.00 1.00 C ATOM 853 C ASP A 63 1.500 3.855 6.145 1.00 1.00 C ATOM 854 O ASP A 63 1.783 3.506 7.290 1.00 1.00 O ATOM 855 CB ASP A 63 -0.736 4.865 5.808 1.00 1.00 C ATOM 856 CG ASP A 63 -0.089 6.166 5.327 1.00 1.00 C ATOM 857 OD1 ASP A 63 -0.054 6.454 4.121 1.00 1.00 O ATOM 858 OD2 ASP A 63 0.401 6.909 6.261 1.00 1.00 O ATOM 0 H ASP A 63 -0.802 2.636 7.204 1.00 1.00 H new ATOM 0 HA ASP A 63 0.141 3.389 4.512 1.00 1.00 H new ATOM 0 HB2 ASP A 63 -1.694 4.744 5.302 1.00 1.00 H new ATOM 0 HB3 ASP A 63 -0.948 4.954 6.873 1.00 1.00 H new ATOM 863 N CYS A 64 2.338 4.461 5.316 1.00 1.00 N ATOM 864 CA CYS A 64 3.697 4.776 5.724 1.00 1.00 C ATOM 865 C CYS A 64 3.681 6.128 6.441 1.00 1.00 C ATOM 866 O CYS A 64 2.994 7.054 6.012 1.00 1.00 O ATOM 867 CB CYS A 64 4.659 4.770 4.536 1.00 1.00 C ATOM 868 SG CYS A 64 6.252 3.921 4.842 1.00 1.00 S ATOM 0 H CYS A 64 2.102 4.742 4.364 1.00 1.00 H new ATOM 0 HA CYS A 64 4.063 4.009 6.406 1.00 1.00 H new ATOM 0 HB2 CYS A 64 4.166 4.292 3.689 1.00 1.00 H new ATOM 0 HB3 CYS A 64 4.863 5.801 4.246 1.00 1.00 H new ATOM 873 N PRO A 65 4.468 6.201 7.548 1.00 1.00 N ATOM 874 CA PRO A 65 4.642 7.455 8.261 1.00 1.00 C ATOM 875 C PRO A 65 5.574 8.396 7.495 1.00 1.00 C ATOM 876 O PRO A 65 5.116 9.331 6.841 1.00 1.00 O ATOM 877 CB PRO A 65 5.186 7.060 9.625 1.00 1.00 C ATOM 878 CG PRO A 65 5.732 5.651 9.463 1.00 1.00 C ATOM 879 CD PRO A 65 5.209 5.095 8.149 1.00 1.00 C ATOM 0 HA PRO A 65 3.711 8.013 8.365 1.00 1.00 H new ATOM 0 HB2 PRO A 65 5.968 7.747 9.948 1.00 1.00 H new ATOM 0 HB3 PRO A 65 4.402 7.091 10.382 1.00 1.00 H new ATOM 0 HG2 PRO A 65 6.822 5.662 9.466 1.00 1.00 H new ATOM 0 HG3 PRO A 65 5.417 5.022 10.296 1.00 1.00 H new ATOM 0 HD2 PRO A 65 6.025 4.768 7.504 1.00 1.00 H new ATOM 0 HD3 PRO A 65 4.566 4.230 8.313 1.00 1.00 H new ATOM 887 N ARG A 66 6.864 8.116 7.602 1.00 1.00 N ATOM 888 CA ARG A 66 7.875 9.109 7.281 1.00 1.00 C ATOM 889 C ARG A 66 9.185 8.424 6.885 1.00 1.00 C ATOM 890 O ARG A 66 9.720 8.678 5.807 1.00 1.00 O ATOM 891 CB ARG A 66 8.133 10.036 8.470 1.00 1.00 C ATOM 892 CG ARG A 66 9.073 11.180 8.080 1.00 1.00 C ATOM 893 CD ARG A 66 9.349 12.095 9.275 1.00 1.00 C ATOM 894 NE ARG A 66 8.096 12.754 9.708 1.00 1.00 N ATOM 895 CZ ARG A 66 7.557 13.828 9.095 1.00 1.00 C ATOM 896 NH1 ARG A 66 8.145 14.364 8.004 1.00 1.00 N ATOM 897 NH2 ARG A 66 6.444 14.349 9.578 1.00 1.00 N ATOM 0 H ARG A 66 7.233 7.215 7.907 1.00 1.00 H new ATOM 0 HA ARG A 66 7.503 9.702 6.445 1.00 1.00 H new ATOM 0 HB2 ARG A 66 7.188 10.443 8.830 1.00 1.00 H new ATOM 0 HB3 ARG A 66 8.568 9.467 9.292 1.00 1.00 H new ATOM 0 HG2 ARG A 66 10.012 10.772 7.705 1.00 1.00 H new ATOM 0 HG3 ARG A 66 8.631 11.759 7.269 1.00 1.00 H new ATOM 0 HD2 ARG A 66 9.768 11.516 10.098 1.00 1.00 H new ATOM 0 HD3 ARG A 66 10.090 12.847 9.004 1.00 1.00 H new ATOM 0 HE ARG A 66 7.610 12.372 10.520 1.00 1.00 H new ATOM 0 HH11 ARG A 66 9.005 13.957 7.636 1.00 1.00 H new ATOM 0 HH12 ARG A 66 7.729 15.176 7.548 1.00 1.00 H new ATOM 0 HH21 ARG A 66 6.005 13.939 10.403 1.00 1.00 H new ATOM 0 HH22 ARG A 66 6.023 15.161 9.127 1.00 1.00 H new ATOM 910 N TYR A 67 9.663 7.569 7.776 1.00 1.00 N ATOM 911 CA TYR A 67 10.878 6.817 7.516 1.00 1.00 C ATOM 912 C TYR A 67 10.864 5.479 8.258 1.00 1.00 C ATOM 913 O TYR A 67 11.846 4.739 8.229 1.00 1.00 O ATOM 914 CB TYR A 67 12.027 7.672 8.053 1.00 1.00 C ATOM 915 CG TYR A 67 13.390 6.977 8.017 1.00 1.00 C ATOM 916 CD1 TYR A 67 14.116 6.942 6.845 1.00 1.00 C ATOM 917 CD2 TYR A 67 13.892 6.385 9.158 1.00 1.00 C ATOM 918 CE1 TYR A 67 15.398 6.288 6.811 1.00 1.00 C ATOM 919 CE2 TYR A 67 15.175 5.731 9.125 1.00 1.00 C ATOM 920 CZ TYR A 67 15.865 5.714 7.953 1.00 1.00 C ATOM 921 OH TYR A 67 17.075 5.096 7.922 1.00 1.00 O ATOM 0 H TYR A 67 9.230 7.380 8.680 1.00 1.00 H new ATOM 0 HA TYR A 67 10.977 6.605 6.451 1.00 1.00 H new ATOM 0 HB2 TYR A 67 12.084 8.592 7.471 1.00 1.00 H new ATOM 0 HB3 TYR A 67 11.804 7.958 9.081 1.00 1.00 H new ATOM 0 HD1 TYR A 67 13.723 7.405 5.952 1.00 1.00 H new ATOM 0 HD2 TYR A 67 13.323 6.412 10.076 1.00 1.00 H new ATOM 0 HE1 TYR A 67 15.976 6.254 5.899 1.00 1.00 H new ATOM 0 HE2 TYR A 67 15.580 5.265 10.011 1.00 1.00 H new ATOM 0 HH TYR A 67 17.280 4.733 8.809 1.00 1.00 H new ATOM 931 N HIS A 68 9.739 5.208 8.905 1.00 1.00 N ATOM 932 CA HIS A 68 9.755 4.851 10.313 1.00 1.00 C ATOM 933 C HIS A 68 10.046 6.094 11.155 1.00 1.00 C ATOM 934 O HIS A 68 10.607 5.914 12.257 1.00 1.00 O ATOM 935 CB HIS A 68 10.741 3.712 10.574 1.00 1.00 C ATOM 936 CG HIS A 68 10.398 2.866 11.776 1.00 1.00 C ATOM 937 ND1 HIS A 68 10.188 3.400 13.035 1.00 1.00 N ATOM 938 CD2 HIS A 68 10.230 1.517 11.897 1.00 1.00 C ATOM 939 CE1 HIS A 68 9.907 2.409 13.869 1.00 1.00 C ATOM 940 NE2 HIS A 68 9.934 1.243 13.162 1.00 1.00 N ATOM 941 OXT HIS A 68 9.703 7.197 10.677 1.00 1.00 O ATOM 0 H HIS A 68 8.812 5.229 8.480 1.00 1.00 H new ATOM 0 HA HIS A 68 8.774 4.478 10.608 1.00 1.00 H new ATOM 0 HB2 HIS A 68 10.783 3.072 9.692 1.00 1.00 H new ATOM 0 HB3 HIS A 68 11.737 4.132 10.711 1.00 1.00 H new ATOM 0 HD1 HIS A 68 10.241 4.389 13.280 1.00 1.00 H new ATOM 0 HD2 HIS A 68 10.322 0.795 11.099 1.00 1.00 H new ATOM 0 HE1 HIS A 68 9.694 2.507 14.923 1.00 1.00 H new