USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 334 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 7 THR OG1 : rot 124:sc= 0.864 USER MOD Set 1.2: A 46 LYS NZ :NH3+ 170:sc= 0.989 (180deg=-0.164) USER MOD Set 2.1: A 2 SER OG : rot -141:sc= 2.06 USER MOD Set 2.2: A 13 TYR OH : rot -10:sc= 0.967 USER MOD Single : A 1 LYS N :NH3+ -171:sc= 1.48 (180deg=1.31) USER MOD Single : A 1 LYS NZ :NH3+ -107:sc= 0.81 (180deg=0.431) USER MOD Single : A 6 ASN : amide:sc= -0.0871 X(o=-0.087,f=-0.0058) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0257 USER MOD Single : A 11 ASN : amide:sc= -0.558 X(o=-0.56,f=-0.72) USER MOD Single : A 14 ASN : amide:sc= -0.679 X(o=-0.68,f=-1.1) USER MOD Single : A 19 THR OG1 : rot 4:sc= 0.802 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -179:sc= 0.472 (180deg=0.471) USER MOD Single : A 30 SER OG : rot 150:sc= 1.94 USER MOD Single : A 33 LYS NZ :NH3+ 141:sc= 0.902 (180deg=0.0719) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0356 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.785 0.377 0.449 1.00 0.00 N ATOM 2 CA LYS A 1 3.008 0.400 -0.372 1.00 0.00 C ATOM 3 C LYS A 1 3.633 1.800 -0.438 1.00 0.00 C ATOM 4 O LYS A 1 3.222 2.699 0.297 1.00 0.00 O ATOM 5 CB LYS A 1 2.738 -0.191 -1.766 1.00 0.00 C ATOM 6 CG LYS A 1 1.832 0.698 -2.631 1.00 0.00 C ATOM 7 CD LYS A 1 1.706 0.116 -4.044 1.00 0.00 C ATOM 8 CE LYS A 1 1.036 1.112 -4.998 1.00 0.00 C ATOM 9 NZ LYS A 1 1.954 2.197 -5.395 1.00 0.00 N ATOM 0 H1 LYS A 1 1.482 -0.607 0.593 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.977 0.818 1.371 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.031 0.904 -0.036 1.00 0.00 H new ATOM 0 HA LYS A 1 3.749 -0.235 0.114 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.687 -0.342 -2.280 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.276 -1.172 -1.655 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.846 0.777 -2.174 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.242 1.707 -2.681 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.695 -0.144 -4.422 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.125 -0.806 -4.010 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.690 0.586 -5.888 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.156 1.539 -4.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.678 3.078 -4.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.926 1.946 -5.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.906 2.333 -6.425 1.00 0.00 H new ATOM 25 N SER A 2 4.622 1.974 -1.328 1.00 0.00 N ATOM 26 CA SER A 2 5.270 3.247 -1.606 1.00 0.00 C ATOM 27 C SER A 2 4.455 4.061 -2.607 1.00 0.00 C ATOM 28 O SER A 2 3.834 3.498 -3.509 1.00 0.00 O ATOM 29 CB SER A 2 6.679 3.005 -2.149 1.00 0.00 C ATOM 30 OG SER A 2 7.409 2.156 -1.292 1.00 0.00 O ATOM 0 H SER A 2 4.997 1.206 -1.885 1.00 0.00 H new ATOM 0 HA SER A 2 5.336 3.813 -0.677 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.619 2.561 -3.143 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.200 3.956 -2.256 1.00 0.00 H new ATOM 0 HG SER A 2 8.337 2.465 -1.238 1.00 0.00 H new ATOM 36 N CYS A 3 4.448 5.386 -2.427 1.00 0.00 N ATOM 37 CA CYS A 3 3.411 6.251 -2.963 1.00 0.00 C ATOM 38 C CYS A 3 4.001 7.615 -3.308 1.00 0.00 C ATOM 39 O CYS A 3 4.377 8.352 -2.406 1.00 0.00 O ATOM 40 CB CYS A 3 2.346 6.357 -1.868 1.00 0.00 C ATOM 41 SG CYS A 3 1.271 4.904 -1.711 1.00 0.00 S ATOM 0 H CYS A 3 5.168 5.883 -1.902 1.00 0.00 H new ATOM 0 HA CYS A 3 2.977 5.857 -3.882 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.842 6.529 -0.913 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.726 7.231 -2.067 1.00 0.00 H new ATOM 46 N CYS A 4 4.085 7.952 -4.601 1.00 0.00 N ATOM 47 CA CYS A 4 4.877 9.069 -5.109 1.00 0.00 C ATOM 48 C CYS A 4 4.002 10.118 -5.803 1.00 0.00 C ATOM 49 O CYS A 4 2.934 9.785 -6.316 1.00 0.00 O ATOM 50 CB CYS A 4 5.936 8.531 -6.071 1.00 0.00 C ATOM 51 SG CYS A 4 7.192 7.485 -5.282 1.00 0.00 S ATOM 0 H CYS A 4 3.593 7.443 -5.335 1.00 0.00 H new ATOM 0 HA CYS A 4 5.359 9.565 -4.267 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.441 7.957 -6.855 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.432 9.372 -6.556 1.00 0.00 H new ATOM 56 N PRO A 5 4.437 11.392 -5.810 1.00 0.00 N ATOM 57 CA PRO A 5 3.665 12.498 -6.351 1.00 0.00 C ATOM 58 C PRO A 5 3.698 12.523 -7.880 1.00 0.00 C ATOM 59 O PRO A 5 2.700 12.869 -8.508 1.00 0.00 O ATOM 60 CB PRO A 5 4.307 13.759 -5.770 1.00 0.00 C ATOM 61 CG PRO A 5 5.769 13.364 -5.575 1.00 0.00 C ATOM 62 CD PRO A 5 5.677 11.883 -5.214 1.00 0.00 C ATOM 0 HA PRO A 5 2.612 12.412 -6.083 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.208 14.607 -6.448 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.841 14.048 -4.828 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.355 13.524 -6.480 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.242 13.944 -4.783 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.537 11.335 -5.599 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.670 11.746 -4.133 1.00 0.00 H new ATOM 70 N ASN A 6 4.854 12.196 -8.473 1.00 0.00 N ATOM 71 CA ASN A 6 5.115 12.362 -9.895 1.00 0.00 C ATOM 72 C ASN A 6 5.885 11.165 -10.429 1.00 0.00 C ATOM 73 O ASN A 6 6.458 10.385 -9.670 1.00 0.00 O ATOM 74 CB ASN A 6 5.909 13.648 -10.152 1.00 0.00 C ATOM 75 CG ASN A 6 5.067 14.885 -9.872 1.00 0.00 C ATOM 76 OD1 ASN A 6 4.260 15.292 -10.704 1.00 0.00 O ATOM 77 ND2 ASN A 6 5.252 15.482 -8.697 1.00 0.00 N ATOM 0 H ASN A 6 5.644 11.802 -7.962 1.00 0.00 H new ATOM 0 HA ASN A 6 4.159 12.433 -10.413 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.798 13.661 -9.522 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.252 13.666 -11.187 1.00 0.00 H new ATOM 0 HD21 ASN A 6 4.712 16.313 -8.457 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.934 15.108 -8.037 1.00 0.00 H new ATOM 84 N THR A 7 5.895 11.050 -11.758 1.00 0.00 N ATOM 85 CA THR A 7 6.632 10.022 -12.473 1.00 0.00 C ATOM 86 C THR A 7 8.127 10.206 -12.215 1.00 0.00 C ATOM 87 O THR A 7 8.825 9.243 -11.918 1.00 0.00 O ATOM 88 CB THR A 7 6.299 10.091 -13.970 1.00 0.00 C ATOM 89 OG1 THR A 7 4.895 10.087 -14.150 1.00 0.00 O ATOM 90 CG2 THR A 7 6.899 8.900 -14.725 1.00 0.00 C ATOM 0 H THR A 7 5.381 11.682 -12.372 1.00 0.00 H new ATOM 0 HA THR A 7 6.344 9.033 -12.117 1.00 0.00 H new ATOM 0 HB THR A 7 6.727 11.012 -14.367 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.629 10.877 -14.665 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.647 8.975 -15.783 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.983 8.904 -14.609 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.495 7.972 -14.321 1.00 0.00 H new ATOM 98 N THR A 8 8.613 11.450 -12.289 1.00 0.00 N ATOM 99 CA THR A 8 10.007 11.780 -12.030 1.00 0.00 C ATOM 100 C THR A 8 10.393 11.454 -10.584 1.00 0.00 C ATOM 101 O THR A 8 11.517 11.038 -10.314 1.00 0.00 O ATOM 102 CB THR A 8 10.265 13.251 -12.380 1.00 0.00 C ATOM 103 OG1 THR A 8 9.549 13.607 -13.546 1.00 0.00 O ATOM 104 CG2 THR A 8 11.758 13.477 -12.635 1.00 0.00 C ATOM 0 H THR A 8 8.040 12.258 -12.533 1.00 0.00 H new ATOM 0 HA THR A 8 10.643 11.165 -12.667 1.00 0.00 H new ATOM 0 HB THR A 8 9.935 13.865 -11.542 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.719 14.548 -13.760 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.930 14.524 -12.883 1.00 0.00 H new ATOM 0 HG22 THR A 8 12.323 13.218 -11.740 1.00 0.00 H new ATOM 0 HG23 THR A 8 12.085 12.850 -13.464 1.00 0.00 H new ATOM 112 N GLY A 9 9.444 11.615 -9.657 1.00 0.00 N ATOM 113 CA GLY A 9 9.629 11.278 -8.257 1.00 0.00 C ATOM 114 C GLY A 9 9.698 9.771 -8.052 1.00 0.00 C ATOM 115 O GLY A 9 10.562 9.293 -7.327 1.00 0.00 O ATOM 0 H GLY A 9 8.518 11.988 -9.868 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.545 11.739 -7.888 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.807 11.689 -7.671 1.00 0.00 H new ATOM 119 N ARG A 10 8.811 9.017 -8.706 1.00 0.00 N ATOM 120 CA ARG A 10 8.873 7.571 -8.774 1.00 0.00 C ATOM 121 C ARG A 10 10.226 7.128 -9.329 1.00 0.00 C ATOM 122 O ARG A 10 10.821 6.198 -8.799 1.00 0.00 O ATOM 123 CB ARG A 10 7.672 7.082 -9.598 1.00 0.00 C ATOM 124 CG ARG A 10 7.627 5.568 -9.796 1.00 0.00 C ATOM 125 CD ARG A 10 7.637 4.813 -8.467 1.00 0.00 C ATOM 126 NE ARG A 10 6.422 5.061 -7.686 1.00 0.00 N ATOM 127 CZ ARG A 10 6.168 4.515 -6.486 1.00 0.00 C ATOM 128 NH1 ARG A 10 7.081 3.743 -5.883 1.00 0.00 N ATOM 129 NH2 ARG A 10 4.991 4.742 -5.891 1.00 0.00 N ATOM 0 H ARG A 10 8.017 9.411 -9.210 1.00 0.00 H new ATOM 0 HA ARG A 10 8.802 7.119 -7.785 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.753 7.401 -9.106 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.694 7.565 -10.575 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.730 5.303 -10.356 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.482 5.256 -10.396 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.734 3.744 -8.658 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.509 5.113 -7.886 1.00 0.00 H new ATOM 0 HE ARG A 10 5.723 5.690 -8.080 1.00 0.00 H new ATOM 0 HH11 ARG A 10 7.978 3.566 -6.335 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.880 3.332 -4.971 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.292 5.327 -6.349 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.792 4.330 -4.979 1.00 0.00 H new ATOM 143 N ASN A 11 10.741 7.818 -10.350 1.00 0.00 N ATOM 144 CA ASN A 11 12.011 7.473 -10.972 1.00 0.00 C ATOM 145 C ASN A 11 13.165 7.690 -9.996 1.00 0.00 C ATOM 146 O ASN A 11 14.019 6.816 -9.873 1.00 0.00 O ATOM 147 CB ASN A 11 12.252 8.295 -12.242 1.00 0.00 C ATOM 148 CG ASN A 11 11.173 8.124 -13.307 1.00 0.00 C ATOM 149 OD1 ASN A 11 10.476 7.113 -13.354 1.00 0.00 O ATOM 150 ND2 ASN A 11 11.028 9.139 -14.159 1.00 0.00 N ATOM 0 H ASN A 11 10.285 8.631 -10.765 1.00 0.00 H new ATOM 0 HA ASN A 11 11.964 6.419 -11.245 1.00 0.00 H new ATOM 0 HB2 ASN A 11 12.318 9.349 -11.973 1.00 0.00 H new ATOM 0 HB3 ASN A 11 13.215 8.013 -12.667 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.315 9.095 -14.888 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.630 9.959 -14.082 1.00 0.00 H new ATOM 157 N ILE A 12 13.209 8.842 -9.310 1.00 0.00 N ATOM 158 CA ILE A 12 14.311 9.132 -8.403 1.00 0.00 C ATOM 159 C ILE A 12 14.245 8.193 -7.197 1.00 0.00 C ATOM 160 O ILE A 12 15.252 7.610 -6.802 1.00 0.00 O ATOM 161 CB ILE A 12 14.338 10.622 -8.014 1.00 0.00 C ATOM 162 CG1 ILE A 12 15.783 11.142 -7.923 1.00 0.00 C ATOM 163 CG2 ILE A 12 13.580 10.943 -6.721 1.00 0.00 C ATOM 164 CD1 ILE A 12 16.697 10.322 -7.003 1.00 0.00 C ATOM 0 H ILE A 12 12.501 9.574 -9.369 1.00 0.00 H new ATOM 0 HA ILE A 12 15.258 8.945 -8.909 1.00 0.00 H new ATOM 0 HB ILE A 12 13.811 11.140 -8.816 1.00 0.00 H new ATOM 0 HG12 ILE A 12 16.214 11.156 -8.924 1.00 0.00 H new ATOM 0 HG13 ILE A 12 15.763 12.173 -7.570 1.00 0.00 H new ATOM 0 HG21 ILE A 12 13.646 12.012 -6.516 1.00 0.00 H new ATOM 0 HG22 ILE A 12 12.534 10.659 -6.833 1.00 0.00 H new ATOM 0 HG23 ILE A 12 14.020 10.387 -5.893 1.00 0.00 H new ATOM 0 HD11 ILE A 12 17.695 10.759 -6.999 1.00 0.00 H new ATOM 0 HD12 ILE A 12 16.294 10.328 -5.990 1.00 0.00 H new ATOM 0 HD13 ILE A 12 16.752 9.296 -7.366 1.00 0.00 H new ATOM 176 N TYR A 13 13.041 8.024 -6.639 1.00 0.00 N ATOM 177 CA TYR A 13 12.754 7.090 -5.575 1.00 0.00 C ATOM 178 C TYR A 13 13.279 5.709 -5.940 1.00 0.00 C ATOM 179 O TYR A 13 13.939 5.054 -5.137 1.00 0.00 O ATOM 180 CB TYR A 13 11.238 7.063 -5.365 1.00 0.00 C ATOM 181 CG TYR A 13 10.779 6.103 -4.301 1.00 0.00 C ATOM 182 CD1 TYR A 13 10.995 6.419 -2.952 1.00 0.00 C ATOM 183 CD2 TYR A 13 10.135 4.904 -4.649 1.00 0.00 C ATOM 184 CE1 TYR A 13 10.636 5.508 -1.950 1.00 0.00 C ATOM 185 CE2 TYR A 13 9.768 3.995 -3.645 1.00 0.00 C ATOM 186 CZ TYR A 13 10.111 4.254 -2.305 1.00 0.00 C ATOM 187 OH TYR A 13 9.943 3.289 -1.355 1.00 0.00 O ATOM 0 H TYR A 13 12.222 8.556 -6.934 1.00 0.00 H new ATOM 0 HA TYR A 13 13.246 7.396 -4.652 1.00 0.00 H new ATOM 0 HB2 TYR A 13 10.901 8.066 -5.103 1.00 0.00 H new ATOM 0 HB3 TYR A 13 10.757 6.801 -6.307 1.00 0.00 H new ATOM 0 HD1 TYR A 13 11.439 7.367 -2.685 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.923 4.683 -5.685 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.762 5.768 -0.909 1.00 0.00 H new ATOM 0 HE2 TYR A 13 9.223 3.098 -3.900 1.00 0.00 H new ATOM 0 HH TYR A 13 10.373 3.572 -0.521 1.00 0.00 H new ATOM 197 N ASN A 14 13.005 5.291 -7.175 1.00 0.00 N ATOM 198 CA ASN A 14 13.433 4.012 -7.684 1.00 0.00 C ATOM 199 C ASN A 14 14.945 3.937 -7.863 1.00 0.00 C ATOM 200 O ASN A 14 15.538 2.904 -7.574 1.00 0.00 O ATOM 201 CB ASN A 14 12.698 3.705 -8.993 1.00 0.00 C ATOM 202 CG ASN A 14 11.267 3.218 -8.772 1.00 0.00 C ATOM 203 OD1 ASN A 14 10.964 2.547 -7.787 1.00 0.00 O ATOM 204 ND2 ASN A 14 10.373 3.555 -9.700 1.00 0.00 N ATOM 0 H ASN A 14 12.474 5.844 -7.848 1.00 0.00 H new ATOM 0 HA ASN A 14 13.176 3.252 -6.946 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.680 4.602 -9.612 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.253 2.947 -9.546 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.403 3.255 -9.606 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.659 4.113 -10.505 1.00 0.00 H new ATOM 211 N ALA A 15 15.575 5.019 -8.324 1.00 0.00 N ATOM 212 CA ALA A 15 17.017 5.064 -8.537 1.00 0.00 C ATOM 213 C ALA A 15 17.745 4.900 -7.203 1.00 0.00 C ATOM 214 O ALA A 15 18.711 4.145 -7.105 1.00 0.00 O ATOM 215 CB ALA A 15 17.405 6.371 -9.231 1.00 0.00 C ATOM 0 H ALA A 15 15.096 5.888 -8.560 1.00 0.00 H new ATOM 0 HA ALA A 15 17.315 4.241 -9.187 1.00 0.00 H new ATOM 0 HB1 ALA A 15 18.484 6.395 -9.385 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.899 6.436 -10.194 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.109 7.215 -8.608 1.00 0.00 H new ATOM 221 N CYS A 16 17.243 5.584 -6.171 1.00 0.00 N ATOM 222 CA CYS A 16 17.726 5.488 -4.807 1.00 0.00 C ATOM 223 C CYS A 16 17.637 4.037 -4.327 1.00 0.00 C ATOM 224 O CYS A 16 18.633 3.464 -3.890 1.00 0.00 O ATOM 225 CB CYS A 16 16.891 6.430 -3.939 1.00 0.00 C ATOM 226 SG CYS A 16 17.380 6.531 -2.209 1.00 0.00 S ATOM 0 H CYS A 16 16.466 6.237 -6.274 1.00 0.00 H new ATOM 0 HA CYS A 16 18.773 5.785 -4.741 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.938 7.430 -4.370 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.850 6.111 -3.986 1.00 0.00 H new ATOM 231 N ARG A 17 16.446 3.436 -4.433 1.00 0.00 N ATOM 232 CA ARG A 17 16.210 2.058 -4.038 1.00 0.00 C ATOM 233 C ARG A 17 17.163 1.087 -4.740 1.00 0.00 C ATOM 234 O ARG A 17 17.782 0.258 -4.075 1.00 0.00 O ATOM 235 CB ARG A 17 14.743 1.710 -4.317 1.00 0.00 C ATOM 236 CG ARG A 17 13.794 2.553 -3.451 1.00 0.00 C ATOM 237 CD ARG A 17 13.350 1.795 -2.207 1.00 0.00 C ATOM 238 NE ARG A 17 14.474 1.267 -1.437 1.00 0.00 N ATOM 239 CZ ARG A 17 14.505 0.070 -0.836 1.00 0.00 C ATOM 240 NH1 ARG A 17 13.498 -0.811 -0.933 1.00 0.00 N ATOM 241 NH2 ARG A 17 15.571 -0.247 -0.105 1.00 0.00 N ATOM 0 H ARG A 17 15.617 3.904 -4.800 1.00 0.00 H new ATOM 0 HA ARG A 17 16.411 1.956 -2.972 1.00 0.00 H new ATOM 0 HB2 ARG A 17 14.522 1.877 -5.371 1.00 0.00 H new ATOM 0 HB3 ARG A 17 14.574 0.651 -4.120 1.00 0.00 H new ATOM 0 HG2 ARG A 17 14.293 3.477 -3.157 1.00 0.00 H new ATOM 0 HG3 ARG A 17 12.920 2.836 -4.037 1.00 0.00 H new ATOM 0 HD2 ARG A 17 12.761 2.458 -1.574 1.00 0.00 H new ATOM 0 HD3 ARG A 17 12.698 0.972 -2.501 1.00 0.00 H new ATOM 0 HE ARG A 17 15.301 1.857 -1.350 1.00 0.00 H new ATOM 0 HH11 ARG A 17 12.669 -0.580 -1.480 1.00 0.00 H new ATOM 0 HH12 ARG A 17 13.561 -1.712 -0.460 1.00 0.00 H new ATOM 0 HH21 ARG A 17 16.341 0.415 -0.012 1.00 0.00 H new ATOM 0 HH22 ARG A 17 15.618 -1.152 0.362 1.00 0.00 H new ATOM 255 N LEU A 18 17.295 1.206 -6.068 1.00 0.00 N ATOM 256 CA LEU A 18 18.156 0.359 -6.886 1.00 0.00 C ATOM 257 C LEU A 18 19.616 0.466 -6.449 1.00 0.00 C ATOM 258 O LEU A 18 20.314 -0.544 -6.409 1.00 0.00 O ATOM 259 CB LEU A 18 18.009 0.730 -8.367 1.00 0.00 C ATOM 260 CG LEU A 18 16.659 0.288 -8.952 1.00 0.00 C ATOM 261 CD1 LEU A 18 16.392 1.034 -10.265 1.00 0.00 C ATOM 262 CD2 LEU A 18 16.617 -1.222 -9.222 1.00 0.00 C ATOM 0 H LEU A 18 16.793 1.910 -6.609 1.00 0.00 H new ATOM 0 HA LEU A 18 17.843 -0.676 -6.748 1.00 0.00 H new ATOM 0 HB2 LEU A 18 18.115 1.809 -8.480 1.00 0.00 H new ATOM 0 HB3 LEU A 18 18.816 0.269 -8.936 1.00 0.00 H new ATOM 0 HG LEU A 18 15.892 0.526 -8.215 1.00 0.00 H new ATOM 0 HD11 LEU A 18 15.433 0.717 -10.675 1.00 0.00 H new ATOM 0 HD12 LEU A 18 16.368 2.107 -10.075 1.00 0.00 H new ATOM 0 HD13 LEU A 18 17.184 0.809 -10.979 1.00 0.00 H new ATOM 0 HD21 LEU A 18 15.645 -1.491 -9.635 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.399 -1.486 -9.934 1.00 0.00 H new ATOM 0 HD23 LEU A 18 16.777 -1.763 -8.289 1.00 0.00 H new ATOM 274 N THR A 19 20.060 1.670 -6.068 1.00 0.00 N ATOM 275 CA THR A 19 21.388 1.886 -5.496 1.00 0.00 C ATOM 276 C THR A 19 21.437 1.532 -3.997 1.00 0.00 C ATOM 277 O THR A 19 22.243 2.088 -3.253 1.00 0.00 O ATOM 278 CB THR A 19 21.876 3.314 -5.798 1.00 0.00 C ATOM 279 OG1 THR A 19 20.971 4.280 -5.309 1.00 0.00 O ATOM 280 CG2 THR A 19 22.076 3.525 -7.303 1.00 0.00 C ATOM 0 H THR A 19 19.505 2.522 -6.149 1.00 0.00 H new ATOM 0 HA THR A 19 22.086 1.200 -5.976 1.00 0.00 H new ATOM 0 HB THR A 19 22.833 3.436 -5.291 1.00 0.00 H new ATOM 0 HG1 THR A 19 20.246 3.833 -4.824 1.00 0.00 H new ATOM 0 HG21 THR A 19 22.421 4.543 -7.485 1.00 0.00 H new ATOM 0 HG22 THR A 19 22.818 2.818 -7.674 1.00 0.00 H new ATOM 0 HG23 THR A 19 21.131 3.364 -7.822 1.00 0.00 H new ATOM 288 N GLY A 20 20.615 0.567 -3.561 1.00 0.00 N ATOM 289 CA GLY A 20 20.717 -0.101 -2.272 1.00 0.00 C ATOM 290 C GLY A 20 20.451 0.799 -1.066 1.00 0.00 C ATOM 291 O GLY A 20 20.876 0.461 0.038 1.00 0.00 O ATOM 0 H GLY A 20 19.836 0.224 -4.122 1.00 0.00 H new ATOM 0 HA2 GLY A 20 20.012 -0.932 -2.251 1.00 0.00 H new ATOM 0 HA3 GLY A 20 21.715 -0.528 -2.177 1.00 0.00 H new ATOM 295 N ALA A 21 19.747 1.923 -1.255 1.00 0.00 N ATOM 296 CA ALA A 21 19.423 2.848 -0.174 1.00 0.00 C ATOM 297 C ALA A 21 18.020 2.539 0.370 1.00 0.00 C ATOM 298 O ALA A 21 17.157 2.104 -0.394 1.00 0.00 O ATOM 299 CB ALA A 21 19.548 4.280 -0.685 1.00 0.00 C ATOM 0 H ALA A 21 19.388 2.212 -2.165 1.00 0.00 H new ATOM 0 HA ALA A 21 20.122 2.729 0.654 1.00 0.00 H new ATOM 0 HB1 ALA A 21 19.307 4.976 0.119 1.00 0.00 H new ATOM 0 HB2 ALA A 21 20.568 4.457 -1.024 1.00 0.00 H new ATOM 0 HB3 ALA A 21 18.858 4.432 -1.515 1.00 0.00 H new ATOM 305 N PRO A 22 17.778 2.716 1.681 1.00 0.00 N ATOM 306 CA PRO A 22 16.567 2.254 2.346 1.00 0.00 C ATOM 307 C PRO A 22 15.361 3.144 2.025 1.00 0.00 C ATOM 308 O PRO A 22 15.513 4.299 1.626 1.00 0.00 O ATOM 309 CB PRO A 22 16.908 2.251 3.837 1.00 0.00 C ATOM 310 CG PRO A 22 17.900 3.405 3.952 1.00 0.00 C ATOM 311 CD PRO A 22 18.703 3.270 2.658 1.00 0.00 C ATOM 0 HA PRO A 22 16.271 1.262 2.004 1.00 0.00 H new ATOM 0 HB2 PRO A 22 16.025 2.412 4.455 1.00 0.00 H new ATOM 0 HB3 PRO A 22 17.349 1.305 4.151 1.00 0.00 H new ATOM 0 HG2 PRO A 22 17.397 4.369 4.020 1.00 0.00 H new ATOM 0 HG3 PRO A 22 18.532 3.312 4.835 1.00 0.00 H new ATOM 0 HD2 PRO A 22 19.086 4.237 2.331 1.00 0.00 H new ATOM 0 HD3 PRO A 22 19.564 2.617 2.797 1.00 0.00 H new ATOM 319 N ARG A 23 14.156 2.583 2.195 1.00 0.00 N ATOM 320 CA ARG A 23 12.900 3.198 1.789 1.00 0.00 C ATOM 321 C ARG A 23 12.683 4.597 2.378 1.00 0.00 C ATOM 322 O ARG A 23 12.310 5.476 1.610 1.00 0.00 O ATOM 323 CB ARG A 23 11.698 2.279 2.071 1.00 0.00 C ATOM 324 CG ARG A 23 11.776 0.957 1.299 1.00 0.00 C ATOM 325 CD ARG A 23 10.615 0.027 1.668 1.00 0.00 C ATOM 326 NE ARG A 23 9.323 0.523 1.168 1.00 0.00 N ATOM 327 CZ ARG A 23 8.126 0.013 1.508 1.00 0.00 C ATOM 328 NH1 ARG A 23 8.034 -0.980 2.405 1.00 0.00 N ATOM 329 NH2 ARG A 23 7.011 0.494 0.945 1.00 0.00 N ATOM 0 H ARG A 23 14.032 1.668 2.629 1.00 0.00 H new ATOM 0 HA ARG A 23 12.976 3.334 0.710 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.648 2.070 3.140 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.777 2.798 1.804 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.758 1.157 0.228 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.723 0.463 1.515 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.803 -0.966 1.259 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.567 -0.078 2.752 1.00 0.00 H new ATOM 0 HE ARG A 23 9.336 1.309 0.518 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.878 -1.356 2.837 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.120 -1.359 2.655 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.070 1.246 0.259 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.103 0.108 1.202 1.00 0.00 H new ATOM 343 N PRO A 24 12.886 4.849 3.687 1.00 0.00 N ATOM 344 CA PRO A 24 12.636 6.156 4.285 1.00 0.00 C ATOM 345 C PRO A 24 13.490 7.257 3.652 1.00 0.00 C ATOM 346 O PRO A 24 12.981 8.325 3.320 1.00 0.00 O ATOM 347 CB PRO A 24 12.938 6.008 5.782 1.00 0.00 C ATOM 348 CG PRO A 24 12.779 4.510 6.025 1.00 0.00 C ATOM 349 CD PRO A 24 13.309 3.920 4.722 1.00 0.00 C ATOM 0 HA PRO A 24 11.603 6.460 4.115 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.944 6.351 6.025 1.00 0.00 H new ATOM 0 HB3 PRO A 24 12.247 6.590 6.391 1.00 0.00 H new ATOM 0 HG2 PRO A 24 13.353 4.173 6.889 1.00 0.00 H new ATOM 0 HG3 PRO A 24 11.740 4.234 6.205 1.00 0.00 H new ATOM 0 HD2 PRO A 24 14.394 3.823 4.746 1.00 0.00 H new ATOM 0 HD3 PRO A 24 12.904 2.923 4.547 1.00 0.00 H new ATOM 357 N THR A 25 14.791 6.991 3.483 1.00 0.00 N ATOM 358 CA THR A 25 15.733 7.948 2.923 1.00 0.00 C ATOM 359 C THR A 25 15.331 8.319 1.498 1.00 0.00 C ATOM 360 O THR A 25 15.277 9.497 1.151 1.00 0.00 O ATOM 361 CB THR A 25 17.151 7.359 2.979 1.00 0.00 C ATOM 362 OG1 THR A 25 17.446 6.980 4.308 1.00 0.00 O ATOM 363 CG2 THR A 25 18.205 8.363 2.503 1.00 0.00 C ATOM 0 H THR A 25 15.215 6.098 3.735 1.00 0.00 H new ATOM 0 HA THR A 25 15.719 8.865 3.512 1.00 0.00 H new ATOM 0 HB THR A 25 17.180 6.496 2.314 1.00 0.00 H new ATOM 0 HG1 THR A 25 18.349 6.602 4.348 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.193 7.907 2.558 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.995 8.650 1.473 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.178 9.248 3.139 1.00 0.00 H new ATOM 371 N CYS A 26 15.027 7.304 0.685 1.00 0.00 N ATOM 372 CA CYS A 26 14.613 7.483 -0.694 1.00 0.00 C ATOM 373 C CYS A 26 13.272 8.201 -0.760 1.00 0.00 C ATOM 374 O CYS A 26 13.080 9.063 -1.615 1.00 0.00 O ATOM 375 CB CYS A 26 14.551 6.124 -1.393 1.00 0.00 C ATOM 376 SG CYS A 26 16.105 5.200 -1.365 1.00 0.00 S ATOM 0 H CYS A 26 15.064 6.327 0.976 1.00 0.00 H new ATOM 0 HA CYS A 26 15.344 8.104 -1.211 1.00 0.00 H new ATOM 0 HB2 CYS A 26 13.775 5.521 -0.921 1.00 0.00 H new ATOM 0 HB3 CYS A 26 14.251 6.275 -2.430 1.00 0.00 H new ATOM 381 N ALA A 27 12.359 7.859 0.155 1.00 0.00 N ATOM 382 CA ALA A 27 11.039 8.452 0.235 1.00 0.00 C ATOM 383 C ALA A 27 11.141 9.960 0.415 1.00 0.00 C ATOM 384 O ALA A 27 10.347 10.679 -0.172 1.00 0.00 O ATOM 385 CB ALA A 27 10.212 7.809 1.353 1.00 0.00 C ATOM 0 H ALA A 27 12.529 7.150 0.868 1.00 0.00 H new ATOM 0 HA ALA A 27 10.520 8.260 -0.704 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.227 8.273 1.390 1.00 0.00 H new ATOM 0 HB2 ALA A 27 10.103 6.742 1.158 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.717 7.953 2.308 1.00 0.00 H new ATOM 391 N LYS A 28 12.105 10.448 1.204 1.00 0.00 N ATOM 392 CA LYS A 28 12.250 11.880 1.458 1.00 0.00 C ATOM 393 C LYS A 28 13.185 12.571 0.469 1.00 0.00 C ATOM 394 O LYS A 28 13.017 13.763 0.218 1.00 0.00 O ATOM 395 CB LYS A 28 12.614 12.128 2.918 1.00 0.00 C ATOM 396 CG LYS A 28 11.589 11.503 3.879 1.00 0.00 C ATOM 397 CD LYS A 28 10.159 12.076 3.842 1.00 0.00 C ATOM 398 CE LYS A 28 9.249 11.431 2.782 1.00 0.00 C ATOM 399 NZ LYS A 28 7.822 11.553 3.123 1.00 0.00 N ATOM 0 H LYS A 28 12.797 9.867 1.678 1.00 0.00 H new ATOM 0 HA LYS A 28 11.282 12.349 1.283 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.602 11.714 3.121 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.675 13.201 3.100 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.532 10.435 3.667 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.970 11.606 4.895 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.703 11.948 4.823 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.214 13.148 3.654 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.431 11.901 1.815 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.507 10.377 2.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.249 11.090 2.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.644 11.097 4.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.564 12.559 3.180 1.00 0.00 H new ATOM 413 N LEU A 29 14.117 11.832 -0.144 1.00 0.00 N ATOM 414 CA LEU A 29 14.858 12.326 -1.297 1.00 0.00 C ATOM 415 C LEU A 29 13.882 12.657 -2.432 1.00 0.00 C ATOM 416 O LEU A 29 14.020 13.687 -3.089 1.00 0.00 O ATOM 417 CB LEU A 29 15.896 11.278 -1.724 1.00 0.00 C ATOM 418 CG LEU A 29 16.741 11.686 -2.943 1.00 0.00 C ATOM 419 CD1 LEU A 29 17.556 12.959 -2.685 1.00 0.00 C ATOM 420 CD2 LEU A 29 17.695 10.539 -3.289 1.00 0.00 C ATOM 0 H LEU A 29 14.372 10.888 0.145 1.00 0.00 H new ATOM 0 HA LEU A 29 15.391 13.241 -1.039 1.00 0.00 H new ATOM 0 HB2 LEU A 29 16.562 11.080 -0.884 1.00 0.00 H new ATOM 0 HB3 LEU A 29 15.381 10.344 -1.949 1.00 0.00 H new ATOM 0 HG LEU A 29 16.061 11.893 -3.769 1.00 0.00 H new ATOM 0 HD11 LEU A 29 18.136 13.206 -3.574 1.00 0.00 H new ATOM 0 HD12 LEU A 29 16.881 13.782 -2.451 1.00 0.00 H new ATOM 0 HD13 LEU A 29 18.232 12.795 -1.846 1.00 0.00 H new ATOM 0 HD21 LEU A 29 18.300 10.817 -4.152 1.00 0.00 H new ATOM 0 HD22 LEU A 29 18.347 10.339 -2.439 1.00 0.00 H new ATOM 0 HD23 LEU A 29 17.118 9.644 -3.523 1.00 0.00 H new ATOM 432 N SER A 30 12.889 11.785 -2.647 1.00 0.00 N ATOM 433 CA SER A 30 11.886 11.915 -3.689 1.00 0.00 C ATOM 434 C SER A 30 10.705 12.789 -3.263 1.00 0.00 C ATOM 435 O SER A 30 10.127 13.477 -4.103 1.00 0.00 O ATOM 436 CB SER A 30 11.392 10.515 -4.051 1.00 0.00 C ATOM 437 OG SER A 30 10.766 9.918 -2.935 1.00 0.00 O ATOM 0 H SER A 30 12.766 10.947 -2.079 1.00 0.00 H new ATOM 0 HA SER A 30 12.344 12.406 -4.548 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.691 10.572 -4.884 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.229 9.899 -4.381 1.00 0.00 H new ATOM 0 HG SER A 30 10.069 9.301 -3.242 1.00 0.00 H new ATOM 443 N GLY A 31 10.306 12.712 -1.987 1.00 0.00 N ATOM 444 CA GLY A 31 9.045 13.253 -1.505 1.00 0.00 C ATOM 445 C GLY A 31 7.904 12.227 -1.540 1.00 0.00 C ATOM 446 O GLY A 31 6.774 12.595 -1.228 1.00 0.00 O ATOM 0 H GLY A 31 10.862 12.265 -1.258 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.175 13.610 -0.483 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.770 14.116 -2.111 1.00 0.00 H new ATOM 450 N CYS A 32 8.170 10.950 -1.869 1.00 0.00 N ATOM 451 CA CYS A 32 7.184 9.880 -1.740 1.00 0.00 C ATOM 452 C CYS A 32 6.819 9.659 -0.263 1.00 0.00 C ATOM 453 O CYS A 32 7.521 10.122 0.635 1.00 0.00 O ATOM 454 CB CYS A 32 7.672 8.591 -2.412 1.00 0.00 C ATOM 455 SG CYS A 32 8.258 8.781 -4.123 1.00 0.00 S ATOM 0 H CYS A 32 9.072 10.639 -2.229 1.00 0.00 H new ATOM 0 HA CYS A 32 6.276 10.183 -2.262 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.480 8.172 -1.813 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.859 7.865 -2.402 1.00 0.00 H new ATOM 460 N LYS A 33 5.715 8.949 -0.014 1.00 0.00 N ATOM 461 CA LYS A 33 5.278 8.501 1.299 1.00 0.00 C ATOM 462 C LYS A 33 5.100 6.989 1.270 1.00 0.00 C ATOM 463 O LYS A 33 5.079 6.379 0.201 1.00 0.00 O ATOM 464 CB LYS A 33 4.004 9.228 1.737 1.00 0.00 C ATOM 465 CG LYS A 33 2.814 8.914 0.823 1.00 0.00 C ATOM 466 CD LYS A 33 1.518 9.605 1.263 1.00 0.00 C ATOM 467 CE LYS A 33 1.743 11.103 1.469 1.00 0.00 C ATOM 468 NZ LYS A 33 0.469 11.842 1.592 1.00 0.00 N ATOM 0 H LYS A 33 5.079 8.662 -0.758 1.00 0.00 H new ATOM 0 HA LYS A 33 6.037 8.747 2.042 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.759 8.943 2.760 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.184 10.303 1.740 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.055 9.221 -0.195 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.655 7.836 0.802 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.744 9.449 0.511 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.158 9.156 2.189 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.341 11.260 2.367 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.315 11.502 0.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.565 12.581 2.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.233 12.281 0.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.289 11.185 1.867 1.00 0.00 H new ATOM 482 N ILE A 34 5.055 6.389 2.460 1.00 0.00 N ATOM 483 CA ILE A 34 5.134 4.954 2.651 1.00 0.00 C ATOM 484 C ILE A 34 4.008 4.560 3.601 1.00 0.00 C ATOM 485 O ILE A 34 4.060 4.893 4.784 1.00 0.00 O ATOM 486 CB ILE A 34 6.529 4.620 3.203 1.00 0.00 C ATOM 487 CG1 ILE A 34 7.642 5.117 2.256 1.00 0.00 C ATOM 488 CG2 ILE A 34 6.655 3.119 3.483 1.00 0.00 C ATOM 489 CD1 ILE A 34 7.946 4.172 1.098 1.00 0.00 C ATOM 0 H ILE A 34 4.960 6.906 3.334 1.00 0.00 H new ATOM 0 HA ILE A 34 5.009 4.394 1.724 1.00 0.00 H new ATOM 0 HB ILE A 34 6.654 5.147 4.149 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.353 6.087 1.852 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.553 5.271 2.834 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.650 2.904 3.873 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.906 2.822 4.216 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.499 2.562 2.559 1.00 0.00 H new ATOM 0 HD11 ILE A 34 8.739 4.595 0.481 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.268 3.207 1.490 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.049 4.037 0.494 1.00 0.00 H new ATOM 501 N ILE A 35 2.981 3.888 3.071 1.00 0.00 N ATOM 502 CA ILE A 35 1.777 3.533 3.806 1.00 0.00 C ATOM 503 C ILE A 35 1.593 2.017 3.827 1.00 0.00 C ATOM 504 O ILE A 35 2.281 1.286 3.117 1.00 0.00 O ATOM 505 CB ILE A 35 0.567 4.256 3.197 1.00 0.00 C ATOM 506 CG1 ILE A 35 0.366 3.865 1.727 1.00 0.00 C ATOM 507 CG2 ILE A 35 0.726 5.776 3.354 1.00 0.00 C ATOM 508 CD1 ILE A 35 -0.990 4.336 1.212 1.00 0.00 C ATOM 0 H ILE A 35 2.969 3.573 2.101 1.00 0.00 H new ATOM 0 HA ILE A 35 1.871 3.857 4.842 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.328 3.946 3.737 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.160 4.301 1.120 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.442 2.783 1.622 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.137 6.279 2.919 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.797 6.027 4.412 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.632 6.102 2.842 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.104 4.045 0.168 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.783 3.880 1.805 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.054 5.421 1.295 1.00 0.00 H new ATOM 520 N SER A 36 0.629 1.555 4.628 1.00 0.00 N ATOM 521 CA SER A 36 0.156 0.187 4.630 1.00 0.00 C ATOM 522 C SER A 36 -0.738 -0.082 3.418 1.00 0.00 C ATOM 523 O SER A 36 -0.753 -1.193 2.894 1.00 0.00 O ATOM 524 CB SER A 36 -0.618 -0.039 5.929 1.00 0.00 C ATOM 525 OG SER A 36 0.241 0.088 7.044 1.00 0.00 O ATOM 0 H SER A 36 0.150 2.146 5.307 1.00 0.00 H new ATOM 0 HA SER A 36 1.000 -0.500 4.568 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.432 0.682 6.005 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.071 -1.031 5.922 1.00 0.00 H new ATOM 0 HG SER A 36 -0.269 -0.058 7.868 1.00 0.00 H new ATOM 531 N GLY A 37 -1.493 0.939 2.996 1.00 0.00 N ATOM 532 CA GLY A 37 -2.532 0.828 1.984 1.00 0.00 C ATOM 533 C GLY A 37 -1.995 0.318 0.650 1.00 0.00 C ATOM 534 O GLY A 37 -0.977 0.798 0.152 1.00 0.00 O ATOM 0 H GLY A 37 -1.390 1.885 3.362 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.311 0.154 2.340 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.997 1.803 1.836 1.00 0.00 H new ATOM 538 N SER A 38 -2.706 -0.661 0.083 1.00 0.00 N ATOM 539 CA SER A 38 -2.391 -1.315 -1.173 1.00 0.00 C ATOM 540 C SER A 38 -2.315 -0.303 -2.316 1.00 0.00 C ATOM 541 O SER A 38 -1.385 -0.355 -3.118 1.00 0.00 O ATOM 542 CB SER A 38 -3.464 -2.372 -1.443 1.00 0.00 C ATOM 543 OG SER A 38 -3.563 -3.252 -0.343 1.00 0.00 O ATOM 0 H SER A 38 -3.554 -1.030 0.513 1.00 0.00 H new ATOM 0 HA SER A 38 -1.412 -1.791 -1.107 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.425 -1.889 -1.621 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.216 -2.931 -2.345 1.00 0.00 H new ATOM 0 HG SER A 38 -4.253 -3.924 -0.523 1.00 0.00 H new ATOM 549 N THR A 39 -3.281 0.623 -2.366 1.00 0.00 N ATOM 550 CA THR A 39 -3.274 1.763 -3.272 1.00 0.00 C ATOM 551 C THR A 39 -2.935 3.037 -2.503 1.00 0.00 C ATOM 552 O THR A 39 -3.068 3.104 -1.282 1.00 0.00 O ATOM 553 CB THR A 39 -4.608 1.878 -4.023 1.00 0.00 C ATOM 554 OG1 THR A 39 -4.543 2.931 -4.963 1.00 0.00 O ATOM 555 CG2 THR A 39 -5.809 2.097 -3.096 1.00 0.00 C ATOM 0 H THR A 39 -4.103 0.594 -1.763 1.00 0.00 H new ATOM 0 HA THR A 39 -2.502 1.613 -4.027 1.00 0.00 H new ATOM 0 HB THR A 39 -4.762 0.923 -4.526 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.397 2.997 -5.439 1.00 0.00 H new ATOM 0 HG21 THR A 39 -6.719 2.170 -3.691 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.893 1.258 -2.405 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.670 3.019 -2.532 1.00 0.00 H new ATOM 563 N CYS A 40 -2.482 4.036 -3.259 1.00 0.00 N ATOM 564 CA CYS A 40 -2.054 5.343 -2.798 1.00 0.00 C ATOM 565 C CYS A 40 -3.206 6.342 -2.931 1.00 0.00 C ATOM 566 O CYS A 40 -4.136 6.090 -3.698 1.00 0.00 O ATOM 567 CB CYS A 40 -0.872 5.745 -3.675 1.00 0.00 C ATOM 568 SG CYS A 40 0.534 4.616 -3.587 1.00 0.00 S ATOM 0 H CYS A 40 -2.402 3.942 -4.271 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.761 5.327 -1.748 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.208 5.809 -4.710 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.541 6.742 -3.385 1.00 0.00 H new ATOM 573 N PRO A 41 -3.177 7.476 -2.210 1.00 0.00 N ATOM 574 CA PRO A 41 -4.246 8.456 -2.277 1.00 0.00 C ATOM 575 C PRO A 41 -4.103 9.323 -3.530 1.00 0.00 C ATOM 576 O PRO A 41 -3.092 9.264 -4.232 1.00 0.00 O ATOM 577 CB PRO A 41 -4.087 9.287 -1.006 1.00 0.00 C ATOM 578 CG PRO A 41 -2.570 9.320 -0.830 1.00 0.00 C ATOM 579 CD PRO A 41 -2.156 7.911 -1.262 1.00 0.00 C ATOM 0 HA PRO A 41 -5.232 7.996 -2.340 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -4.506 10.287 -1.118 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.586 8.826 -0.153 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.106 10.087 -1.450 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.285 9.528 0.201 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.169 7.917 -1.724 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.103 7.238 -0.406 1.00 0.00 H new ATOM 587 N SER A 42 -5.123 10.148 -3.788 1.00 0.00 N ATOM 588 CA SER A 42 -5.172 11.073 -4.911 1.00 0.00 C ATOM 589 C SER A 42 -3.956 12.002 -4.953 1.00 0.00 C ATOM 590 O SER A 42 -3.502 12.363 -6.037 1.00 0.00 O ATOM 591 CB SER A 42 -6.465 11.890 -4.832 1.00 0.00 C ATOM 592 OG SER A 42 -7.582 11.028 -4.765 1.00 0.00 O ATOM 0 H SER A 42 -5.957 10.187 -3.202 1.00 0.00 H new ATOM 0 HA SER A 42 -5.153 10.489 -5.831 1.00 0.00 H new ATOM 0 HB2 SER A 42 -6.442 12.537 -3.955 1.00 0.00 H new ATOM 0 HB3 SER A 42 -6.548 12.538 -5.704 1.00 0.00 H new ATOM 0 HG SER A 42 -8.403 11.560 -4.713 1.00 0.00 H new ATOM 598 N ASP A 43 -3.435 12.385 -3.781 1.00 0.00 N ATOM 599 CA ASP A 43 -2.292 13.277 -3.651 1.00 0.00 C ATOM 600 C ASP A 43 -0.962 12.620 -4.053 1.00 0.00 C ATOM 601 O ASP A 43 -0.008 13.344 -4.334 1.00 0.00 O ATOM 602 CB ASP A 43 -2.257 13.943 -2.258 1.00 0.00 C ATOM 603 CG ASP A 43 -2.579 13.028 -1.073 1.00 0.00 C ATOM 604 OD1 ASP A 43 -3.733 12.553 -1.030 1.00 0.00 O ATOM 605 OD2 ASP A 43 -1.695 12.847 -0.205 1.00 0.00 O ATOM 0 H ASP A 43 -3.808 12.074 -2.884 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.427 14.079 -4.377 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -1.265 14.369 -2.105 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.964 14.772 -2.255 1.00 0.00 H new ATOM 610 N TYR A 44 -0.882 11.279 -4.114 1.00 0.00 N ATOM 611 CA TYR A 44 0.306 10.558 -4.568 1.00 0.00 C ATOM 612 C TYR A 44 -0.099 9.462 -5.557 1.00 0.00 C ATOM 613 O TYR A 44 -0.101 8.288 -5.200 1.00 0.00 O ATOM 614 CB TYR A 44 1.077 9.988 -3.369 1.00 0.00 C ATOM 615 CG TYR A 44 1.700 11.056 -2.493 1.00 0.00 C ATOM 616 CD1 TYR A 44 0.873 11.855 -1.691 1.00 0.00 C ATOM 617 CD2 TYR A 44 3.045 11.417 -2.664 1.00 0.00 C ATOM 618 CE1 TYR A 44 1.334 13.088 -1.201 1.00 0.00 C ATOM 619 CE2 TYR A 44 3.525 12.627 -2.140 1.00 0.00 C ATOM 620 CZ TYR A 44 2.665 13.475 -1.424 1.00 0.00 C ATOM 621 OH TYR A 44 3.123 14.662 -0.932 1.00 0.00 O ATOM 0 H TYR A 44 -1.651 10.665 -3.845 1.00 0.00 H new ATOM 0 HA TYR A 44 0.973 11.248 -5.085 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.401 9.382 -2.766 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.861 9.324 -3.733 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.125 11.520 -1.448 1.00 0.00 H new ATOM 0 HD2 TYR A 44 3.714 10.761 -3.201 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.666 13.737 -0.654 1.00 0.00 H new ATOM 0 HE2 TYR A 44 4.558 12.906 -2.288 1.00 0.00 H new ATOM 0 HH TYR A 44 4.066 14.775 -1.175 1.00 0.00 H new ATOM 631 N PRO A 45 -0.442 9.819 -6.804 1.00 0.00 N ATOM 632 CA PRO A 45 -1.034 8.893 -7.757 1.00 0.00 C ATOM 633 C PRO A 45 0.008 8.083 -8.544 1.00 0.00 C ATOM 634 O PRO A 45 -0.368 7.435 -9.520 1.00 0.00 O ATOM 635 CB PRO A 45 -1.863 9.794 -8.678 1.00 0.00 C ATOM 636 CG PRO A 45 -1.022 11.068 -8.748 1.00 0.00 C ATOM 637 CD PRO A 45 -0.442 11.173 -7.338 1.00 0.00 C ATOM 0 HA PRO A 45 -1.629 8.130 -7.256 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -2.004 9.347 -9.662 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -2.856 9.986 -8.270 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -0.239 10.994 -9.502 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -1.627 11.938 -9.002 1.00 0.00 H new ATOM 0 HD2 PRO A 45 0.567 11.584 -7.361 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -1.043 11.838 -6.717 1.00 0.00 H new ATOM 645 N LYS A 46 1.295 8.116 -8.161 1.00 0.00 N ATOM 646 CA LYS A 46 2.367 7.421 -8.868 1.00 0.00 C ATOM 647 C LYS A 46 3.082 6.436 -7.944 1.00 0.00 C ATOM 648 O LYS A 46 3.843 5.610 -8.490 1.00 0.00 O ATOM 649 CB LYS A 46 3.354 8.438 -9.461 1.00 0.00 C ATOM 650 CG LYS A 46 2.687 9.444 -10.409 1.00 0.00 C ATOM 651 CD LYS A 46 2.224 8.813 -11.729 1.00 0.00 C ATOM 652 CE LYS A 46 1.521 9.836 -12.627 1.00 0.00 C ATOM 653 NZ LYS A 46 2.405 10.957 -12.990 1.00 0.00 N ATOM 654 OXT LYS A 46 2.885 6.510 -6.711 1.00 0.00 O ATOM 0 H LYS A 46 1.617 8.633 -7.343 1.00 0.00 H new ATOM 0 HA LYS A 46 1.930 6.847 -9.685 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.839 8.980 -8.649 1.00 0.00 H new ATOM 0 HB3 LYS A 46 4.136 7.904 -10.000 1.00 0.00 H new ATOM 0 HG2 LYS A 46 1.830 9.893 -9.908 1.00 0.00 H new ATOM 0 HG3 LYS A 46 3.388 10.250 -10.625 1.00 0.00 H new ATOM 0 HD2 LYS A 46 3.083 8.396 -12.255 1.00 0.00 H new ATOM 0 HD3 LYS A 46 1.546 7.985 -11.519 1.00 0.00 H new ATOM 0 HE2 LYS A 46 1.172 9.342 -13.534 1.00 0.00 H new ATOM 0 HE3 LYS A 46 0.639 10.222 -12.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 1.951 11.533 -13.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 2.581 11.546 -12.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 3.308 10.585 -13.348 1.00 0.00 H new TER 668 LYS A 46