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 38 SER OG : rot 180:sc= 0.00184 USER MOD Set 1.2: A 39 THR OG1 : rot 180:sc= 0.0324 USER MOD Single : A 1 LYS N :NH3+ -126:sc= 1.79 (180deg=-0.215) USER MOD Single : A 1 LYS NZ :NH3+ 175:sc= 1.08 (180deg=1.05) USER MOD Single : A 2 SER OG : rot -130:sc= 1.04 USER MOD Single : A 6 ASN : amide:sc= 0.419 K(o=0.42,f=-4.8!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00636 USER MOD Single : A 11 ASN : amide:sc= -0.598 X(o=-0.6,f=-0.74) USER MOD Single : A 13 TYR OH : rot 30:sc= -0.0767 USER MOD Single : A 14 ASN : amide:sc= -0.697 X(o=-0.7,f=-1) USER MOD Single : A 19 THR OG1 : rot 7:sc= 1.11 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -173:sc= 0.351 (180deg=0.317) USER MOD Single : A 30 SER OG : rot 150:sc= 1.78 USER MOD Single : A 33 LYS NZ :NH3+ -163:sc= 2.15 (180deg=1.73) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.0125) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.066 0.170 -0.006 1.00 0.00 N ATOM 2 CA LYS A 1 1.603 0.532 -1.331 1.00 0.00 C ATOM 3 C LYS A 1 2.593 1.702 -1.237 1.00 0.00 C ATOM 4 O LYS A 1 2.542 2.482 -0.286 1.00 0.00 O ATOM 5 CB LYS A 1 0.438 0.812 -2.298 1.00 0.00 C ATOM 6 CG LYS A 1 0.877 1.161 -3.726 1.00 0.00 C ATOM 7 CD LYS A 1 -0.310 1.389 -4.672 1.00 0.00 C ATOM 8 CE LYS A 1 0.170 1.907 -6.039 1.00 0.00 C ATOM 9 NZ LYS A 1 0.699 3.286 -5.975 1.00 0.00 N ATOM 0 H1 LYS A 1 1.219 -0.844 0.166 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.552 0.723 0.729 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.047 0.376 0.024 1.00 0.00 H new ATOM 0 HA LYS A 1 2.175 -0.306 -1.729 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.209 -0.064 -2.333 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.159 1.634 -1.902 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.495 2.059 -3.702 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.499 0.356 -4.117 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.859 0.457 -4.804 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.001 2.106 -4.229 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.945 1.243 -6.423 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -0.658 1.873 -6.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.085 3.553 -6.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.067 3.940 -5.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.452 3.336 -5.259 1.00 0.00 H new ATOM 25 N SER A 2 3.497 1.799 -2.225 1.00 0.00 N ATOM 26 CA SER A 2 4.428 2.907 -2.398 1.00 0.00 C ATOM 27 C SER A 2 3.768 4.046 -3.167 1.00 0.00 C ATOM 28 O SER A 2 3.038 3.817 -4.131 1.00 0.00 O ATOM 29 CB SER A 2 5.700 2.430 -3.102 1.00 0.00 C ATOM 30 OG SER A 2 5.401 1.844 -4.353 1.00 0.00 O ATOM 0 H SER A 2 3.597 1.082 -2.944 1.00 0.00 H new ATOM 0 HA SER A 2 4.707 3.285 -1.414 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.378 3.272 -3.244 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.218 1.706 -2.473 1.00 0.00 H new ATOM 0 HG SER A 2 5.846 0.974 -4.421 1.00 0.00 H new ATOM 36 N CYS A 3 4.015 5.271 -2.702 1.00 0.00 N ATOM 37 CA CYS A 3 3.145 6.408 -2.938 1.00 0.00 C ATOM 38 C CYS A 3 3.971 7.646 -3.277 1.00 0.00 C ATOM 39 O CYS A 3 4.525 8.280 -2.382 1.00 0.00 O ATOM 40 CB CYS A 3 2.323 6.612 -1.661 1.00 0.00 C ATOM 41 SG CYS A 3 1.120 5.315 -1.260 1.00 0.00 S ATOM 0 H CYS A 3 4.838 5.497 -2.144 1.00 0.00 H new ATOM 0 HA CYS A 3 2.483 6.232 -3.786 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.013 6.709 -0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.789 7.559 -1.746 1.00 0.00 H new ATOM 46 N CYS A 4 4.031 7.991 -4.568 1.00 0.00 N ATOM 47 CA CYS A 4 4.826 9.085 -5.111 1.00 0.00 C ATOM 48 C CYS A 4 3.920 10.125 -5.778 1.00 0.00 C ATOM 49 O CYS A 4 2.872 9.766 -6.314 1.00 0.00 O ATOM 50 CB CYS A 4 5.811 8.533 -6.146 1.00 0.00 C ATOM 51 SG CYS A 4 7.148 7.492 -5.510 1.00 0.00 S ATOM 0 H CYS A 4 3.505 7.493 -5.286 1.00 0.00 H new ATOM 0 HA CYS A 4 5.371 9.562 -4.296 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.248 7.956 -6.879 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.256 9.375 -6.677 1.00 0.00 H new ATOM 56 N PRO A 5 4.325 11.408 -5.775 1.00 0.00 N ATOM 57 CA PRO A 5 3.585 12.491 -6.406 1.00 0.00 C ATOM 58 C PRO A 5 3.469 12.296 -7.920 1.00 0.00 C ATOM 59 O PRO A 5 2.409 12.548 -8.488 1.00 0.00 O ATOM 60 CB PRO A 5 4.347 13.774 -6.054 1.00 0.00 C ATOM 61 CG PRO A 5 5.773 13.295 -5.791 1.00 0.00 C ATOM 62 CD PRO A 5 5.555 11.914 -5.181 1.00 0.00 C ATOM 0 HA PRO A 5 2.557 12.529 -6.046 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.312 14.496 -6.870 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.922 14.263 -5.178 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.359 13.245 -6.709 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.304 13.959 -5.110 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.395 11.254 -5.398 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.469 11.975 -4.096 1.00 0.00 H new ATOM 70 N ASN A 6 4.564 11.887 -8.572 1.00 0.00 N ATOM 71 CA ASN A 6 4.648 11.780 -10.022 1.00 0.00 C ATOM 72 C ASN A 6 5.667 10.721 -10.434 1.00 0.00 C ATOM 73 O ASN A 6 6.404 10.186 -9.605 1.00 0.00 O ATOM 74 CB ASN A 6 4.958 13.147 -10.644 1.00 0.00 C ATOM 75 CG ASN A 6 6.184 13.769 -9.995 1.00 0.00 C ATOM 76 OD1 ASN A 6 7.313 13.433 -10.338 1.00 0.00 O ATOM 77 ND2 ASN A 6 5.951 14.652 -9.026 1.00 0.00 N ATOM 0 H ASN A 6 5.425 11.619 -8.095 1.00 0.00 H new ATOM 0 HA ASN A 6 3.680 11.457 -10.404 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.125 13.035 -11.715 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.101 13.810 -10.523 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.731 15.083 -8.531 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.992 14.897 -8.779 1.00 0.00 H new ATOM 84 N THR A 7 5.703 10.444 -11.741 1.00 0.00 N ATOM 85 CA THR A 7 6.611 9.491 -12.357 1.00 0.00 C ATOM 86 C THR A 7 8.069 9.904 -12.142 1.00 0.00 C ATOM 87 O THR A 7 8.909 9.047 -11.895 1.00 0.00 O ATOM 88 CB THR A 7 6.264 9.336 -13.846 1.00 0.00 C ATOM 89 OG1 THR A 7 4.916 8.926 -13.971 1.00 0.00 O ATOM 90 CG2 THR A 7 7.146 8.284 -14.528 1.00 0.00 C ATOM 0 H THR A 7 5.081 10.893 -12.413 1.00 0.00 H new ATOM 0 HA THR A 7 6.491 8.518 -11.880 1.00 0.00 H new ATOM 0 HB THR A 7 6.431 10.300 -14.326 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.691 8.828 -14.920 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.870 8.204 -15.579 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.192 8.580 -14.449 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.004 7.319 -14.041 1.00 0.00 H new ATOM 98 N THR A 8 8.383 11.203 -12.212 1.00 0.00 N ATOM 99 CA THR A 8 9.751 11.681 -12.034 1.00 0.00 C ATOM 100 C THR A 8 10.256 11.384 -10.618 1.00 0.00 C ATOM 101 O THR A 8 11.405 10.991 -10.426 1.00 0.00 O ATOM 102 CB THR A 8 9.855 13.170 -12.393 1.00 0.00 C ATOM 103 OG1 THR A 8 9.055 13.452 -13.524 1.00 0.00 O ATOM 104 CG2 THR A 8 11.307 13.535 -12.715 1.00 0.00 C ATOM 0 H THR A 8 7.702 11.941 -12.392 1.00 0.00 H new ATOM 0 HA THR A 8 10.402 11.139 -12.720 1.00 0.00 H new ATOM 0 HB THR A 8 9.510 13.754 -11.540 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.126 14.404 -13.745 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.369 14.593 -12.968 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.934 13.332 -11.847 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.653 12.939 -13.560 1.00 0.00 H new ATOM 112 N GLY A 9 9.375 11.538 -9.627 1.00 0.00 N ATOM 113 CA GLY A 9 9.660 11.217 -8.240 1.00 0.00 C ATOM 114 C GLY A 9 9.815 9.716 -8.037 1.00 0.00 C ATOM 115 O GLY A 9 10.739 9.282 -7.360 1.00 0.00 O ATOM 0 H GLY A 9 8.431 11.895 -9.775 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.573 11.724 -7.928 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.856 11.590 -7.606 1.00 0.00 H new ATOM 119 N ARG A 10 8.933 8.916 -8.642 1.00 0.00 N ATOM 120 CA ARG A 10 9.072 7.475 -8.716 1.00 0.00 C ATOM 121 C ARG A 10 10.434 7.088 -9.290 1.00 0.00 C ATOM 122 O ARG A 10 11.074 6.183 -8.768 1.00 0.00 O ATOM 123 CB ARG A 10 7.888 6.930 -9.523 1.00 0.00 C ATOM 124 CG ARG A 10 7.922 5.419 -9.730 1.00 0.00 C ATOM 125 CD ARG A 10 8.020 4.662 -8.408 1.00 0.00 C ATOM 126 NE ARG A 10 6.848 4.891 -7.557 1.00 0.00 N ATOM 127 CZ ARG A 10 6.451 4.053 -6.585 1.00 0.00 C ATOM 128 NH1 ARG A 10 7.213 3.016 -6.214 1.00 0.00 N ATOM 129 NH2 ARG A 10 5.273 4.240 -5.983 1.00 0.00 N ATOM 0 H ARG A 10 8.091 9.266 -9.099 1.00 0.00 H new ATOM 0 HA ARG A 10 9.045 7.026 -7.723 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.961 7.196 -9.014 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.869 7.420 -10.497 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.023 5.106 -10.261 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.772 5.159 -10.361 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.121 3.595 -8.607 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.920 4.973 -7.878 1.00 0.00 H new ATOM 0 HE ARG A 10 6.301 5.738 -7.712 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.110 2.853 -6.671 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.896 2.389 -5.474 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.676 5.019 -6.262 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.971 3.604 -5.245 1.00 0.00 H new ATOM 143 N ASN A 11 10.904 7.790 -10.324 1.00 0.00 N ATOM 144 CA ASN A 11 12.178 7.484 -10.959 1.00 0.00 C ATOM 145 C ASN A 11 13.331 7.748 -9.997 1.00 0.00 C ATOM 146 O ASN A 11 14.226 6.913 -9.887 1.00 0.00 O ATOM 147 CB ASN A 11 12.375 8.302 -12.240 1.00 0.00 C ATOM 148 CG ASN A 11 11.296 8.070 -13.292 1.00 0.00 C ATOM 149 OD1 ASN A 11 10.690 7.002 -13.360 1.00 0.00 O ATOM 150 ND2 ASN A 11 11.046 9.093 -14.109 1.00 0.00 N ATOM 0 H ASN A 11 10.412 8.581 -10.739 1.00 0.00 H new ATOM 0 HA ASN A 11 12.167 6.427 -11.226 1.00 0.00 H new ATOM 0 HB2 ASN A 11 12.397 9.361 -11.983 1.00 0.00 H new ATOM 0 HB3 ASN A 11 13.346 8.058 -12.670 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.327 9.008 -14.827 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.574 9.961 -14.016 1.00 0.00 H new ATOM 157 N ILE A 12 13.328 8.896 -9.304 1.00 0.00 N ATOM 158 CA ILE A 12 14.428 9.223 -8.405 1.00 0.00 C ATOM 159 C ILE A 12 14.411 8.283 -7.196 1.00 0.00 C ATOM 160 O ILE A 12 15.443 7.733 -6.819 1.00 0.00 O ATOM 161 CB ILE A 12 14.415 10.716 -8.025 1.00 0.00 C ATOM 162 CG1 ILE A 12 15.844 11.282 -7.969 1.00 0.00 C ATOM 163 CG2 ILE A 12 13.679 11.017 -6.716 1.00 0.00 C ATOM 164 CD1 ILE A 12 16.801 10.500 -7.058 1.00 0.00 C ATOM 0 H ILE A 12 12.589 9.597 -9.351 1.00 0.00 H new ATOM 0 HA ILE A 12 15.376 9.063 -8.919 1.00 0.00 H new ATOM 0 HB ILE A 12 13.854 11.213 -8.816 1.00 0.00 H new ATOM 0 HG12 ILE A 12 16.255 11.298 -8.978 1.00 0.00 H new ATOM 0 HG13 ILE A 12 15.799 12.316 -7.626 1.00 0.00 H new ATOM 0 HG21 ILE A 12 13.714 12.088 -6.517 1.00 0.00 H new ATOM 0 HG22 ILE A 12 12.640 10.697 -6.801 1.00 0.00 H new ATOM 0 HG23 ILE A 12 14.158 10.480 -5.897 1.00 0.00 H new ATOM 0 HD11 ILE A 12 17.785 10.967 -7.078 1.00 0.00 H new ATOM 0 HD12 ILE A 12 16.417 10.505 -6.038 1.00 0.00 H new ATOM 0 HD13 ILE A 12 16.880 9.472 -7.411 1.00 0.00 H new ATOM 176 N TYR A 13 13.224 8.073 -6.616 1.00 0.00 N ATOM 177 CA TYR A 13 12.980 7.121 -5.555 1.00 0.00 C ATOM 178 C TYR A 13 13.558 5.765 -5.929 1.00 0.00 C ATOM 179 O TYR A 13 14.261 5.142 -5.137 1.00 0.00 O ATOM 180 CB TYR A 13 11.465 7.034 -5.335 1.00 0.00 C ATOM 181 CG TYR A 13 11.012 6.066 -4.268 1.00 0.00 C ATOM 182 CD1 TYR A 13 11.549 6.161 -2.976 1.00 0.00 C ATOM 183 CD2 TYR A 13 9.984 5.144 -4.534 1.00 0.00 C ATOM 184 CE1 TYR A 13 11.095 5.311 -1.958 1.00 0.00 C ATOM 185 CE2 TYR A 13 9.518 4.300 -3.513 1.00 0.00 C ATOM 186 CZ TYR A 13 10.089 4.369 -2.229 1.00 0.00 C ATOM 187 OH TYR A 13 9.672 3.524 -1.244 1.00 0.00 O ATOM 0 H TYR A 13 12.385 8.585 -6.890 1.00 0.00 H new ATOM 0 HA TYR A 13 13.465 7.441 -4.633 1.00 0.00 H new ATOM 0 HB2 TYR A 13 11.096 8.027 -5.079 1.00 0.00 H new ATOM 0 HB3 TYR A 13 10.995 6.753 -6.278 1.00 0.00 H new ATOM 0 HD1 TYR A 13 12.315 6.892 -2.764 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.553 5.085 -5.523 1.00 0.00 H new ATOM 0 HE1 TYR A 13 11.518 5.380 -0.967 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.722 3.598 -3.713 1.00 0.00 H new ATOM 0 HH TYR A 13 9.772 3.962 -0.373 1.00 0.00 H new ATOM 197 N ASN A 14 13.286 5.338 -7.163 1.00 0.00 N ATOM 198 CA ASN A 14 13.761 4.079 -7.680 1.00 0.00 C ATOM 199 C ASN A 14 15.274 4.064 -7.858 1.00 0.00 C ATOM 200 O ASN A 14 15.907 3.057 -7.564 1.00 0.00 O ATOM 201 CB ASN A 14 13.047 3.754 -8.996 1.00 0.00 C ATOM 202 CG ASN A 14 11.634 3.212 -8.795 1.00 0.00 C ATOM 203 OD1 ASN A 14 11.350 2.504 -7.831 1.00 0.00 O ATOM 204 ND2 ASN A 14 10.734 3.541 -9.720 1.00 0.00 N ATOM 0 H ASN A 14 12.724 5.870 -7.828 1.00 0.00 H new ATOM 0 HA ASN A 14 13.527 3.306 -6.948 1.00 0.00 H new ATOM 0 HB2 ASN A 14 13.000 4.654 -9.609 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.635 3.022 -9.550 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.775 3.203 -9.641 1.00 0.00 H new ATOM 0 HD22 ASN A 14 11.004 4.131 -10.507 1.00 0.00 H new ATOM 211 N ALA A 15 15.858 5.169 -8.326 1.00 0.00 N ATOM 212 CA ALA A 15 17.294 5.266 -8.546 1.00 0.00 C ATOM 213 C ALA A 15 18.034 5.108 -7.219 1.00 0.00 C ATOM 214 O ALA A 15 19.012 4.368 -7.135 1.00 0.00 O ATOM 215 CB ALA A 15 17.636 6.593 -9.228 1.00 0.00 C ATOM 0 H ALA A 15 15.345 6.019 -8.562 1.00 0.00 H new ATOM 0 HA ALA A 15 17.615 4.462 -9.208 1.00 0.00 H new ATOM 0 HB1 ALA A 15 18.713 6.653 -9.387 1.00 0.00 H new ATOM 0 HB2 ALA A 15 17.124 6.651 -10.188 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.316 7.421 -8.595 1.00 0.00 H new ATOM 221 N CYS A 16 17.524 5.775 -6.178 1.00 0.00 N ATOM 222 CA CYS A 16 18.032 5.693 -4.821 1.00 0.00 C ATOM 223 C CYS A 16 17.983 4.245 -4.326 1.00 0.00 C ATOM 224 O CYS A 16 18.992 3.708 -3.869 1.00 0.00 O ATOM 225 CB CYS A 16 17.193 6.619 -3.939 1.00 0.00 C ATOM 226 SG CYS A 16 17.733 6.754 -2.226 1.00 0.00 S ATOM 0 H CYS A 16 16.724 6.402 -6.268 1.00 0.00 H new ATOM 0 HA CYS A 16 19.074 6.011 -4.782 1.00 0.00 H new ATOM 0 HB2 CYS A 16 17.195 7.615 -4.382 1.00 0.00 H new ATOM 0 HB3 CYS A 16 16.161 6.267 -3.950 1.00 0.00 H new ATOM 231 N ARG A 17 16.809 3.610 -4.431 1.00 0.00 N ATOM 232 CA ARG A 17 16.609 2.228 -4.032 1.00 0.00 C ATOM 233 C ARG A 17 17.586 1.282 -4.736 1.00 0.00 C ATOM 234 O ARG A 17 18.209 0.454 -4.074 1.00 0.00 O ATOM 235 CB ARG A 17 15.152 1.843 -4.306 1.00 0.00 C ATOM 236 CG ARG A 17 14.185 2.664 -3.438 1.00 0.00 C ATOM 237 CD ARG A 17 13.743 1.886 -2.205 1.00 0.00 C ATOM 238 NE ARG A 17 14.870 1.391 -1.418 1.00 0.00 N ATOM 239 CZ ARG A 17 14.910 0.208 -0.790 1.00 0.00 C ATOM 240 NH1 ARG A 17 13.902 -0.675 -0.860 1.00 0.00 N ATOM 241 NH2 ARG A 17 15.984 -0.093 -0.066 1.00 0.00 N ATOM 0 H ARG A 17 15.968 4.054 -4.800 1.00 0.00 H new ATOM 0 HA ARG A 17 16.814 2.132 -2.966 1.00 0.00 H new ATOM 0 HB2 ARG A 17 14.923 2.003 -5.360 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.011 0.781 -4.107 1.00 0.00 H new ATOM 0 HG2 ARG A 17 14.669 3.591 -3.130 1.00 0.00 H new ATOM 0 HG3 ARG A 17 13.311 2.941 -4.027 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.122 2.527 -1.579 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.123 1.044 -2.514 1.00 0.00 H new ATOM 0 HE ARG A 17 15.690 1.993 -1.341 1.00 0.00 H new ATOM 0 HH11 ARG A 17 13.069 -0.455 -1.405 1.00 0.00 H new ATOM 0 HH12 ARG A 17 13.969 -1.566 -0.368 1.00 0.00 H new ATOM 0 HH21 ARG A 17 16.755 0.571 0.003 1.00 0.00 H new ATOM 0 HH22 ARG A 17 16.036 -0.988 0.421 1.00 0.00 H new ATOM 255 N LEU A 18 17.734 1.420 -6.060 1.00 0.00 N ATOM 256 CA LEU A 18 18.629 0.604 -6.873 1.00 0.00 C ATOM 257 C LEU A 18 20.079 0.750 -6.418 1.00 0.00 C ATOM 258 O LEU A 18 20.807 -0.241 -6.386 1.00 0.00 O ATOM 259 CB LEU A 18 18.486 0.974 -8.355 1.00 0.00 C ATOM 260 CG LEU A 18 17.155 0.492 -8.951 1.00 0.00 C ATOM 261 CD1 LEU A 18 16.871 1.233 -10.262 1.00 0.00 C ATOM 262 CD2 LEU A 18 17.161 -1.018 -9.226 1.00 0.00 C ATOM 0 H LEU A 18 17.223 2.117 -6.601 1.00 0.00 H new ATOM 0 HA LEU A 18 18.346 -0.441 -6.744 1.00 0.00 H new ATOM 0 HB2 LEU A 18 18.560 2.056 -8.466 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.312 0.538 -8.917 1.00 0.00 H new ATOM 0 HG LEU A 18 16.377 0.704 -8.217 1.00 0.00 H new ATOM 0 HD11 LEU A 18 15.926 0.886 -10.679 1.00 0.00 H new ATOM 0 HD12 LEU A 18 16.811 2.304 -10.069 1.00 0.00 H new ATOM 0 HD13 LEU A 18 17.674 1.037 -10.972 1.00 0.00 H new ATOM 0 HD21 LEU A 18 16.200 -1.315 -9.647 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.956 -1.256 -9.933 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.331 -1.557 -8.294 1.00 0.00 H new ATOM 274 N THR A 19 20.485 1.958 -6.008 1.00 0.00 N ATOM 275 CA THR A 19 21.794 2.193 -5.402 1.00 0.00 C ATOM 276 C THR A 19 21.824 1.796 -3.913 1.00 0.00 C ATOM 277 O THR A 19 22.601 2.353 -3.140 1.00 0.00 O ATOM 278 CB THR A 19 22.238 3.647 -5.641 1.00 0.00 C ATOM 279 OG1 THR A 19 21.266 4.559 -5.175 1.00 0.00 O ATOM 280 CG2 THR A 19 22.490 3.911 -7.129 1.00 0.00 C ATOM 0 H THR A 19 19.912 2.798 -6.089 1.00 0.00 H new ATOM 0 HA THR A 19 22.520 1.543 -5.891 1.00 0.00 H new ATOM 0 HB THR A 19 23.165 3.791 -5.086 1.00 0.00 H new ATOM 0 HG1 THR A 19 20.561 4.071 -4.700 1.00 0.00 H new ATOM 0 HG21 THR A 19 22.802 4.946 -7.267 1.00 0.00 H new ATOM 0 HG22 THR A 19 23.274 3.244 -7.489 1.00 0.00 H new ATOM 0 HG23 THR A 19 21.574 3.730 -7.691 1.00 0.00 H new ATOM 288 N GLY A 20 21.010 0.808 -3.514 1.00 0.00 N ATOM 289 CA GLY A 20 21.082 0.127 -2.229 1.00 0.00 C ATOM 290 C GLY A 20 20.801 1.020 -1.021 1.00 0.00 C ATOM 291 O GLY A 20 21.220 0.681 0.084 1.00 0.00 O ATOM 0 H GLY A 20 20.258 0.454 -4.105 1.00 0.00 H new ATOM 0 HA2 GLY A 20 20.369 -0.698 -2.229 1.00 0.00 H new ATOM 0 HA3 GLY A 20 22.075 -0.310 -2.119 1.00 0.00 H new ATOM 295 N ALA A 21 20.095 2.142 -1.213 1.00 0.00 N ATOM 296 CA ALA A 21 19.760 3.066 -0.134 1.00 0.00 C ATOM 297 C ALA A 21 18.350 2.757 0.393 1.00 0.00 C ATOM 298 O ALA A 21 17.505 2.295 -0.374 1.00 0.00 O ATOM 299 CB ALA A 21 19.906 4.500 -0.638 1.00 0.00 C ATOM 0 H ALA A 21 19.742 2.431 -2.125 1.00 0.00 H new ATOM 0 HA ALA A 21 20.445 2.945 0.705 1.00 0.00 H new ATOM 0 HB1 ALA A 21 19.657 5.195 0.164 1.00 0.00 H new ATOM 0 HB2 ALA A 21 20.934 4.670 -0.959 1.00 0.00 H new ATOM 0 HB3 ALA A 21 19.232 4.660 -1.479 1.00 0.00 H new ATOM 305 N PRO A 22 18.085 2.957 1.697 1.00 0.00 N ATOM 306 CA PRO A 22 16.881 2.468 2.358 1.00 0.00 C ATOM 307 C PRO A 22 15.642 3.305 2.018 1.00 0.00 C ATOM 308 O PRO A 22 15.746 4.474 1.646 1.00 0.00 O ATOM 309 CB PRO A 22 17.205 2.501 3.854 1.00 0.00 C ATOM 310 CG PRO A 22 18.182 3.668 3.961 1.00 0.00 C ATOM 311 CD PRO A 22 18.996 3.532 2.675 1.00 0.00 C ATOM 0 HA PRO A 22 16.626 1.463 2.022 1.00 0.00 H new ATOM 0 HB2 PRO A 22 16.312 2.664 4.458 1.00 0.00 H new ATOM 0 HB3 PRO A 22 17.652 1.566 4.192 1.00 0.00 H new ATOM 0 HG2 PRO A 22 17.666 4.626 4.016 1.00 0.00 H new ATOM 0 HG3 PRO A 22 18.809 3.593 4.849 1.00 0.00 H new ATOM 0 HD2 PRO A 22 19.369 4.501 2.342 1.00 0.00 H new ATOM 0 HD3 PRO A 22 19.865 2.891 2.826 1.00 0.00 H new ATOM 319 N ARG A 23 14.464 2.679 2.158 1.00 0.00 N ATOM 320 CA ARG A 23 13.161 3.234 1.835 1.00 0.00 C ATOM 321 C ARG A 23 12.922 4.645 2.385 1.00 0.00 C ATOM 322 O ARG A 23 12.626 5.513 1.575 1.00 0.00 O ATOM 323 CB ARG A 23 12.057 2.270 2.281 1.00 0.00 C ATOM 324 CG ARG A 23 12.166 0.914 1.575 1.00 0.00 C ATOM 325 CD ARG A 23 10.997 0.018 1.982 1.00 0.00 C ATOM 326 NE ARG A 23 10.967 -0.252 3.428 1.00 0.00 N ATOM 327 CZ ARG A 23 11.723 -1.155 4.076 1.00 0.00 C ATOM 328 NH1 ARG A 23 12.605 -1.918 3.415 1.00 0.00 N ATOM 329 NH2 ARG A 23 11.592 -1.293 5.402 1.00 0.00 N ATOM 0 H ARG A 23 14.402 1.727 2.518 1.00 0.00 H new ATOM 0 HA ARG A 23 13.136 3.347 0.751 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.116 2.124 3.360 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.083 2.711 2.072 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.167 1.056 0.494 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.110 0.435 1.834 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.061 0.491 1.685 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.062 -0.926 1.441 1.00 0.00 H new ATOM 0 HE ARG A 23 10.314 0.295 3.989 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.710 -1.818 2.405 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.171 -2.599 3.922 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.923 -0.716 5.911 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.161 -1.976 5.902 1.00 0.00 H new ATOM 343 N PRO A 24 13.008 4.922 3.702 1.00 0.00 N ATOM 344 CA PRO A 24 12.698 6.242 4.245 1.00 0.00 C ATOM 345 C PRO A 24 13.581 7.346 3.655 1.00 0.00 C ATOM 346 O PRO A 24 13.078 8.416 3.314 1.00 0.00 O ATOM 347 CB PRO A 24 12.866 6.130 5.764 1.00 0.00 C ATOM 348 CG PRO A 24 13.788 4.925 5.938 1.00 0.00 C ATOM 349 CD PRO A 24 13.350 4.020 4.790 1.00 0.00 C ATOM 0 HA PRO A 24 11.681 6.532 3.980 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.305 7.034 6.186 1.00 0.00 H new ATOM 0 HB3 PRO A 24 11.909 5.977 6.263 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.839 5.202 5.861 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.655 4.446 6.908 1.00 0.00 H new ATOM 0 HD2 PRO A 24 14.149 3.338 4.499 1.00 0.00 H new ATOM 0 HD3 PRO A 24 12.496 3.407 5.076 1.00 0.00 H new ATOM 357 N THR A 25 14.888 7.092 3.528 1.00 0.00 N ATOM 358 CA THR A 25 15.834 8.070 3.006 1.00 0.00 C ATOM 359 C THR A 25 15.492 8.423 1.560 1.00 0.00 C ATOM 360 O THR A 25 15.401 9.597 1.209 1.00 0.00 O ATOM 361 CB THR A 25 17.263 7.523 3.138 1.00 0.00 C ATOM 362 OG1 THR A 25 17.502 7.166 4.484 1.00 0.00 O ATOM 363 CG2 THR A 25 18.309 8.556 2.707 1.00 0.00 C ATOM 0 H THR A 25 15.314 6.202 3.785 1.00 0.00 H new ATOM 0 HA THR A 25 15.768 8.990 3.587 1.00 0.00 H new ATOM 0 HB THR A 25 17.351 6.655 2.485 1.00 0.00 H new ATOM 0 HG1 THR A 25 18.413 6.815 4.573 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.307 8.131 2.815 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.142 8.830 1.665 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.223 9.444 3.334 1.00 0.00 H new ATOM 371 N CYS A 26 15.281 7.397 0.732 1.00 0.00 N ATOM 372 CA CYS A 26 14.930 7.552 -0.668 1.00 0.00 C ATOM 373 C CYS A 26 13.563 8.207 -0.816 1.00 0.00 C ATOM 374 O CYS A 26 13.365 9.050 -1.689 1.00 0.00 O ATOM 375 CB CYS A 26 14.951 6.179 -1.344 1.00 0.00 C ATOM 376 SG CYS A 26 16.561 5.362 -1.329 1.00 0.00 S ATOM 0 H CYS A 26 15.352 6.423 1.027 1.00 0.00 H new ATOM 0 HA CYS A 26 15.659 8.203 -1.151 1.00 0.00 H new ATOM 0 HB2 CYS A 26 14.225 5.533 -0.849 1.00 0.00 H new ATOM 0 HB3 CYS A 26 14.625 6.292 -2.378 1.00 0.00 H new ATOM 381 N ALA A 27 12.625 7.816 0.050 1.00 0.00 N ATOM 382 CA ALA A 27 11.276 8.338 0.060 1.00 0.00 C ATOM 383 C ALA A 27 11.321 9.847 0.253 1.00 0.00 C ATOM 384 O ALA A 27 10.591 10.552 -0.429 1.00 0.00 O ATOM 385 CB ALA A 27 10.436 7.648 1.138 1.00 0.00 C ATOM 0 H ALA A 27 12.795 7.116 0.772 1.00 0.00 H new ATOM 0 HA ALA A 27 10.796 8.129 -0.896 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.425 8.056 1.128 1.00 0.00 H new ATOM 0 HB2 ALA A 27 10.397 6.577 0.939 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.887 7.819 2.116 1.00 0.00 H new ATOM 391 N LYS A 28 12.183 10.352 1.142 1.00 0.00 N ATOM 392 CA LYS A 28 12.253 11.780 1.442 1.00 0.00 C ATOM 393 C LYS A 28 13.217 12.539 0.532 1.00 0.00 C ATOM 394 O LYS A 28 13.052 13.745 0.362 1.00 0.00 O ATOM 395 CB LYS A 28 12.532 11.987 2.929 1.00 0.00 C ATOM 396 CG LYS A 28 11.387 11.432 3.793 1.00 0.00 C ATOM 397 CD LYS A 28 10.043 12.160 3.603 1.00 0.00 C ATOM 398 CE LYS A 28 9.078 11.440 2.646 1.00 0.00 C ATOM 399 NZ LYS A 28 8.525 10.204 3.225 1.00 0.00 N ATOM 0 H LYS A 28 12.846 9.784 1.669 1.00 0.00 H new ATOM 0 HA LYS A 28 11.280 12.219 1.222 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.466 11.494 3.198 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.662 13.050 3.133 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.251 10.376 3.561 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.676 11.494 4.842 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.561 12.272 4.574 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.234 13.164 3.224 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.261 12.113 2.386 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.601 11.201 1.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.977 9.697 2.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.302 9.599 3.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.905 10.443 4.025 1.00 0.00 H new ATOM 413 N LEU A 29 14.159 11.846 -0.117 1.00 0.00 N ATOM 414 CA LEU A 29 14.877 12.408 -1.252 1.00 0.00 C ATOM 415 C LEU A 29 13.881 12.723 -2.376 1.00 0.00 C ATOM 416 O LEU A 29 13.970 13.775 -3.006 1.00 0.00 O ATOM 417 CB LEU A 29 15.964 11.423 -1.709 1.00 0.00 C ATOM 418 CG LEU A 29 16.778 11.899 -2.924 1.00 0.00 C ATOM 419 CD1 LEU A 29 17.539 13.200 -2.638 1.00 0.00 C ATOM 420 CD2 LEU A 29 17.778 10.803 -3.309 1.00 0.00 C ATOM 0 H LEU A 29 14.437 10.896 0.129 1.00 0.00 H new ATOM 0 HA LEU A 29 15.369 13.338 -0.969 1.00 0.00 H new ATOM 0 HB2 LEU A 29 16.646 11.241 -0.878 1.00 0.00 H new ATOM 0 HB3 LEU A 29 15.495 10.469 -1.951 1.00 0.00 H new ATOM 0 HG LEU A 29 16.082 12.097 -3.739 1.00 0.00 H new ATOM 0 HD11 LEU A 29 18.099 13.497 -3.525 1.00 0.00 H new ATOM 0 HD12 LEU A 29 16.831 13.986 -2.377 1.00 0.00 H new ATOM 0 HD13 LEU A 29 18.229 13.043 -1.809 1.00 0.00 H new ATOM 0 HD21 LEU A 29 18.362 11.129 -4.170 1.00 0.00 H new ATOM 0 HD22 LEU A 29 18.446 10.609 -2.470 1.00 0.00 H new ATOM 0 HD23 LEU A 29 17.238 9.890 -3.561 1.00 0.00 H new ATOM 432 N SER A 30 12.932 11.810 -2.616 1.00 0.00 N ATOM 433 CA SER A 30 11.967 11.887 -3.701 1.00 0.00 C ATOM 434 C SER A 30 10.714 12.696 -3.354 1.00 0.00 C ATOM 435 O SER A 30 10.105 13.279 -4.250 1.00 0.00 O ATOM 436 CB SER A 30 11.582 10.463 -4.100 1.00 0.00 C ATOM 437 OG SER A 30 10.879 9.818 -3.060 1.00 0.00 O ATOM 0 H SER A 30 12.818 10.976 -2.040 1.00 0.00 H new ATOM 0 HA SER A 30 12.439 12.417 -4.528 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.966 10.488 -4.999 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.480 9.895 -4.344 1.00 0.00 H new ATOM 0 HG SER A 30 10.251 9.170 -3.442 1.00 0.00 H new ATOM 443 N GLY A 31 10.290 12.679 -2.084 1.00 0.00 N ATOM 444 CA GLY A 31 8.970 13.135 -1.675 1.00 0.00 C ATOM 445 C GLY A 31 7.903 12.037 -1.795 1.00 0.00 C ATOM 446 O GLY A 31 6.717 12.336 -1.663 1.00 0.00 O ATOM 0 H GLY A 31 10.864 12.344 -1.310 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.013 13.483 -0.643 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.678 13.988 -2.287 1.00 0.00 H new ATOM 450 N CYS A 32 8.299 10.771 -2.006 1.00 0.00 N ATOM 451 CA CYS A 32 7.400 9.628 -1.916 1.00 0.00 C ATOM 452 C CYS A 32 7.187 9.235 -0.449 1.00 0.00 C ATOM 453 O CYS A 32 7.764 9.834 0.456 1.00 0.00 O ATOM 454 CB CYS A 32 7.941 8.444 -2.723 1.00 0.00 C ATOM 455 SG CYS A 32 8.324 8.779 -4.462 1.00 0.00 S ATOM 0 H CYS A 32 9.258 10.519 -2.245 1.00 0.00 H new ATOM 0 HA CYS A 32 6.438 9.911 -2.342 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.846 8.080 -2.236 1.00 0.00 H new ATOM 0 HB3 CYS A 32 7.210 7.637 -2.681 1.00 0.00 H new ATOM 460 N LYS A 33 6.348 8.224 -0.207 1.00 0.00 N ATOM 461 CA LYS A 33 6.082 7.651 1.104 1.00 0.00 C ATOM 462 C LYS A 33 5.502 6.250 0.915 1.00 0.00 C ATOM 463 O LYS A 33 5.259 5.830 -0.214 1.00 0.00 O ATOM 464 CB LYS A 33 5.138 8.564 1.894 1.00 0.00 C ATOM 465 CG LYS A 33 3.819 8.777 1.138 1.00 0.00 C ATOM 466 CD LYS A 33 3.322 10.225 1.199 1.00 0.00 C ATOM 467 CE LYS A 33 4.222 11.203 0.426 1.00 0.00 C ATOM 468 NZ LYS A 33 4.322 10.870 -1.005 1.00 0.00 N ATOM 0 H LYS A 33 5.818 7.769 -0.951 1.00 0.00 H new ATOM 0 HA LYS A 33 7.003 7.569 1.681 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.935 8.125 2.871 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.620 9.526 2.071 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.953 8.488 0.096 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.057 8.119 1.555 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.311 10.273 0.795 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.264 10.540 2.241 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.830 12.214 0.533 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.219 11.199 0.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.141 11.360 -1.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.441 9.843 -1.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.455 11.172 -1.493 1.00 0.00 H new ATOM 482 N ILE A 34 5.326 5.516 2.018 1.00 0.00 N ATOM 483 CA ILE A 34 4.872 4.134 2.029 1.00 0.00 C ATOM 484 C ILE A 34 3.730 4.014 3.033 1.00 0.00 C ATOM 485 O ILE A 34 3.874 4.452 4.174 1.00 0.00 O ATOM 486 CB ILE A 34 6.065 3.245 2.412 1.00 0.00 C ATOM 487 CG1 ILE A 34 7.115 3.267 1.287 1.00 0.00 C ATOM 488 CG2 ILE A 34 5.644 1.813 2.774 1.00 0.00 C ATOM 489 CD1 ILE A 34 6.899 2.176 0.239 1.00 0.00 C ATOM 0 H ILE A 34 5.503 5.884 2.953 1.00 0.00 H new ATOM 0 HA ILE A 34 4.504 3.817 1.053 1.00 0.00 H new ATOM 0 HB ILE A 34 6.512 3.657 3.316 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.093 4.241 0.798 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.107 3.151 1.723 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.527 1.230 3.036 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.960 1.838 3.623 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.146 1.353 1.920 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.673 2.247 -0.525 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.950 1.198 0.717 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.920 2.304 -0.223 1.00 0.00 H new ATOM 501 N ILE A 35 2.606 3.422 2.608 1.00 0.00 N ATOM 502 CA ILE A 35 1.456 3.159 3.460 1.00 0.00 C ATOM 503 C ILE A 35 1.148 1.662 3.494 1.00 0.00 C ATOM 504 O ILE A 35 1.638 0.896 2.664 1.00 0.00 O ATOM 505 CB ILE A 35 0.249 3.982 2.991 1.00 0.00 C ATOM 506 CG1 ILE A 35 -0.253 3.509 1.620 1.00 0.00 C ATOM 507 CG2 ILE A 35 0.587 5.480 2.992 1.00 0.00 C ATOM 508 CD1 ILE A 35 -1.558 4.198 1.237 1.00 0.00 C ATOM 0 H ILE A 35 2.476 3.110 1.646 1.00 0.00 H new ATOM 0 HA ILE A 35 1.688 3.467 4.480 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.567 3.825 3.696 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.504 3.714 0.863 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.402 2.429 1.638 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.280 6.049 2.657 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.857 5.791 4.001 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.424 5.665 2.319 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.886 3.840 0.261 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.321 3.971 1.981 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.402 5.276 1.195 1.00 0.00 H new ATOM 520 N SER A 36 0.284 1.266 4.434 1.00 0.00 N ATOM 521 CA SER A 36 -0.319 -0.050 4.498 1.00 0.00 C ATOM 522 C SER A 36 -1.392 -0.214 3.419 1.00 0.00 C ATOM 523 O SER A 36 -1.568 -1.305 2.880 1.00 0.00 O ATOM 524 CB SER A 36 -0.930 -0.216 5.889 1.00 0.00 C ATOM 525 OG SER A 36 0.078 -0.194 6.878 1.00 0.00 O ATOM 0 H SER A 36 -0.018 1.879 5.191 1.00 0.00 H new ATOM 0 HA SER A 36 0.437 -0.815 4.320 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.648 0.583 6.075 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.479 -1.156 5.942 1.00 0.00 H new ATOM 0 HG SER A 36 -0.330 -0.300 7.763 1.00 0.00 H new ATOM 531 N GLY A 37 -2.108 0.877 3.123 1.00 0.00 N ATOM 532 CA GLY A 37 -3.220 0.921 2.185 1.00 0.00 C ATOM 533 C GLY A 37 -2.845 0.385 0.805 1.00 0.00 C ATOM 534 O GLY A 37 -1.741 0.618 0.312 1.00 0.00 O ATOM 0 H GLY A 37 -1.916 1.784 3.550 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.050 0.338 2.584 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.569 1.949 2.089 1.00 0.00 H new ATOM 538 N SER A 38 -3.789 -0.332 0.189 1.00 0.00 N ATOM 539 CA SER A 38 -3.673 -0.894 -1.140 1.00 0.00 C ATOM 540 C SER A 38 -3.478 0.211 -2.177 1.00 0.00 C ATOM 541 O SER A 38 -2.630 0.090 -3.056 1.00 0.00 O ATOM 542 CB SER A 38 -4.943 -1.702 -1.421 1.00 0.00 C ATOM 543 OG SER A 38 -6.095 -0.905 -1.228 1.00 0.00 O ATOM 0 H SER A 38 -4.686 -0.539 0.628 1.00 0.00 H new ATOM 0 HA SER A 38 -2.801 -1.545 -1.202 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.922 -2.078 -2.444 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.981 -2.570 -0.763 1.00 0.00 H new ATOM 0 HG SER A 38 -6.896 -1.438 -1.414 1.00 0.00 H new ATOM 549 N THR A 39 -4.276 1.277 -2.074 1.00 0.00 N ATOM 550 CA THR A 39 -4.284 2.422 -2.953 1.00 0.00 C ATOM 551 C THR A 39 -3.769 3.646 -2.195 1.00 0.00 C ATOM 552 O THR A 39 -4.177 3.900 -1.063 1.00 0.00 O ATOM 553 CB THR A 39 -5.731 2.631 -3.414 1.00 0.00 C ATOM 554 OG1 THR A 39 -6.647 2.442 -2.351 1.00 0.00 O ATOM 555 CG2 THR A 39 -6.090 1.682 -4.561 1.00 0.00 C ATOM 0 H THR A 39 -4.968 1.357 -1.329 1.00 0.00 H new ATOM 0 HA THR A 39 -3.638 2.268 -3.817 1.00 0.00 H new ATOM 0 HB THR A 39 -5.803 3.661 -3.764 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.560 2.584 -2.677 1.00 0.00 H new ATOM 0 HG21 THR A 39 -7.122 1.854 -4.866 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.426 1.865 -5.406 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.977 0.650 -4.228 1.00 0.00 H new ATOM 563 N CYS A 40 -2.887 4.413 -2.843 1.00 0.00 N ATOM 564 CA CYS A 40 -2.411 5.701 -2.373 1.00 0.00 C ATOM 565 C CYS A 40 -3.488 6.764 -2.622 1.00 0.00 C ATOM 566 O CYS A 40 -4.346 6.561 -3.482 1.00 0.00 O ATOM 567 CB CYS A 40 -1.150 6.034 -3.167 1.00 0.00 C ATOM 568 SG CYS A 40 0.196 4.840 -3.012 1.00 0.00 S ATOM 0 H CYS A 40 -2.477 4.139 -3.736 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.194 5.676 -1.305 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.416 6.122 -4.220 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.786 7.011 -2.847 1.00 0.00 H new ATOM 573 N PRO A 41 -3.463 7.902 -1.908 1.00 0.00 N ATOM 574 CA PRO A 41 -4.422 8.974 -2.121 1.00 0.00 C ATOM 575 C PRO A 41 -4.157 9.693 -3.447 1.00 0.00 C ATOM 576 O PRO A 41 -3.111 9.512 -4.072 1.00 0.00 O ATOM 577 CB PRO A 41 -4.246 9.915 -0.927 1.00 0.00 C ATOM 578 CG PRO A 41 -2.766 9.750 -0.594 1.00 0.00 C ATOM 579 CD PRO A 41 -2.532 8.261 -0.848 1.00 0.00 C ATOM 0 HA PRO A 41 -5.444 8.600 -2.187 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -4.492 10.946 -1.182 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.885 9.633 -0.090 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.136 10.373 -1.228 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.550 10.024 0.439 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.502 8.070 -1.148 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.716 7.675 0.052 1.00 0.00 H new ATOM 587 N SER A 42 -5.118 10.532 -3.850 1.00 0.00 N ATOM 588 CA SER A 42 -5.062 11.347 -5.059 1.00 0.00 C ATOM 589 C SER A 42 -3.829 12.259 -5.077 1.00 0.00 C ATOM 590 O SER A 42 -3.348 12.625 -6.148 1.00 0.00 O ATOM 591 CB SER A 42 -6.353 12.167 -5.164 1.00 0.00 C ATOM 592 OG SER A 42 -6.411 12.846 -6.401 1.00 0.00 O ATOM 0 H SER A 42 -5.982 10.663 -3.324 1.00 0.00 H new ATOM 0 HA SER A 42 -4.974 10.688 -5.923 1.00 0.00 H new ATOM 0 HB2 SER A 42 -7.217 11.510 -5.063 1.00 0.00 H new ATOM 0 HB3 SER A 42 -6.401 12.886 -4.346 1.00 0.00 H new ATOM 0 HG SER A 42 -7.242 13.363 -6.452 1.00 0.00 H new ATOM 598 N ASP A 43 -3.319 12.616 -3.893 1.00 0.00 N ATOM 599 CA ASP A 43 -2.125 13.424 -3.711 1.00 0.00 C ATOM 600 C ASP A 43 -0.881 12.732 -4.276 1.00 0.00 C ATOM 601 O ASP A 43 -0.053 13.393 -4.900 1.00 0.00 O ATOM 602 CB ASP A 43 -1.939 13.711 -2.216 1.00 0.00 C ATOM 603 CG ASP A 43 -3.151 14.411 -1.609 1.00 0.00 C ATOM 604 OD1 ASP A 43 -4.119 13.686 -1.290 1.00 0.00 O ATOM 605 OD2 ASP A 43 -3.089 15.652 -1.476 1.00 0.00 O ATOM 0 H ASP A 43 -3.746 12.337 -3.010 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.252 14.358 -4.258 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -1.760 12.775 -1.687 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -1.054 14.332 -2.074 1.00 0.00 H new ATOM 610 N TYR A 44 -0.729 11.420 -4.031 1.00 0.00 N ATOM 611 CA TYR A 44 0.485 10.673 -4.342 1.00 0.00 C ATOM 612 C TYR A 44 0.152 9.338 -5.015 1.00 0.00 C ATOM 613 O TYR A 44 0.455 8.283 -4.463 1.00 0.00 O ATOM 614 CB TYR A 44 1.273 10.459 -3.044 1.00 0.00 C ATOM 615 CG TYR A 44 1.404 11.697 -2.180 1.00 0.00 C ATOM 616 CD1 TYR A 44 2.193 12.778 -2.612 1.00 0.00 C ATOM 617 CD2 TYR A 44 0.726 11.774 -0.949 1.00 0.00 C ATOM 618 CE1 TYR A 44 2.301 13.931 -1.818 1.00 0.00 C ATOM 619 CE2 TYR A 44 0.831 12.929 -0.157 1.00 0.00 C ATOM 620 CZ TYR A 44 1.614 14.012 -0.595 1.00 0.00 C ATOM 621 OH TYR A 44 1.714 15.139 0.167 1.00 0.00 O ATOM 0 H TYR A 44 -1.459 10.848 -3.606 1.00 0.00 H new ATOM 0 HA TYR A 44 1.093 11.240 -5.047 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.787 9.675 -2.463 1.00 0.00 H new ATOM 0 HB3 TYR A 44 2.271 10.098 -3.294 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.716 12.721 -3.555 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.124 10.943 -0.613 1.00 0.00 H new ATOM 0 HE1 TYR A 44 2.913 14.757 -2.148 1.00 0.00 H new ATOM 0 HE2 TYR A 44 0.311 12.985 0.788 1.00 0.00 H new ATOM 0 HH TYR A 44 1.177 15.033 0.980 1.00 0.00 H new ATOM 631 N PRO A 45 -0.467 9.356 -6.203 1.00 0.00 N ATOM 632 CA PRO A 45 -1.095 8.184 -6.791 1.00 0.00 C ATOM 633 C PRO A 45 -0.081 7.146 -7.280 1.00 0.00 C ATOM 634 O PRO A 45 -0.399 5.957 -7.304 1.00 0.00 O ATOM 635 CB PRO A 45 -1.938 8.726 -7.948 1.00 0.00 C ATOM 636 CG PRO A 45 -1.172 9.976 -8.382 1.00 0.00 C ATOM 637 CD PRO A 45 -0.649 10.519 -7.053 1.00 0.00 C ATOM 0 HA PRO A 45 -1.694 7.652 -6.052 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -2.021 8.003 -8.759 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -2.952 8.966 -7.629 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -0.361 9.737 -9.070 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -1.818 10.693 -8.888 1.00 0.00 H new ATOM 0 HD2 PRO A 45 0.290 11.055 -7.191 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -1.356 11.221 -6.611 1.00 0.00 H new ATOM 645 N LYS A 46 1.112 7.585 -7.702 1.00 0.00 N ATOM 646 CA LYS A 46 2.035 6.746 -8.446 1.00 0.00 C ATOM 647 C LYS A 46 2.675 5.719 -7.510 1.00 0.00 C ATOM 648 O LYS A 46 2.505 4.509 -7.776 1.00 0.00 O ATOM 649 CB LYS A 46 3.068 7.642 -9.147 1.00 0.00 C ATOM 650 CG LYS A 46 4.021 6.873 -10.072 1.00 0.00 C ATOM 651 CD LYS A 46 3.335 6.476 -11.386 1.00 0.00 C ATOM 652 CE LYS A 46 4.282 5.710 -12.316 1.00 0.00 C ATOM 653 NZ LYS A 46 4.573 4.357 -11.810 1.00 0.00 N ATOM 654 OXT LYS A 46 3.329 6.155 -6.539 1.00 0.00 O ATOM 0 H LYS A 46 1.455 8.531 -7.533 1.00 0.00 H new ATOM 0 HA LYS A 46 1.510 6.181 -9.217 1.00 0.00 H new ATOM 0 HB2 LYS A 46 2.544 8.400 -9.729 1.00 0.00 H new ATOM 0 HB3 LYS A 46 3.653 8.167 -8.392 1.00 0.00 H new ATOM 0 HG2 LYS A 46 4.894 7.488 -10.288 1.00 0.00 H new ATOM 0 HG3 LYS A 46 4.380 5.978 -9.563 1.00 0.00 H new ATOM 0 HD2 LYS A 46 2.463 5.860 -11.168 1.00 0.00 H new ATOM 0 HD3 LYS A 46 2.974 7.371 -11.892 1.00 0.00 H new ATOM 0 HE2 LYS A 46 3.837 5.639 -13.309 1.00 0.00 H new ATOM 0 HE3 LYS A 46 5.214 6.266 -12.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 5.602 4.212 -11.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 4.179 4.252 -10.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 4.143 3.651 -12.441 1.00 0.00 H new TER 668 LYS A 46