USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 361 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 24 GLN : amide:sc= -1.08 K(o=-1.1,f=-3.7!) USER MOD Set 1.2: A 27 MET CE :methyl 153:sc= -0.0106 (180deg=-0.919) USER MOD Set 2.1: A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 39 SER OG : rot 67:sc= 0.539 USER MOD Single : A 1 LYS N :NH3+ 150:sc= 1.14 (180deg=0.472) USER MOD Single : A 1 LYS NZ :NH3+ -175:sc= 0.999 (180deg=0.98) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot -160:sc= -0.799 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0759 USER MOD Single : A 18 ASN : amide:sc= 0.0521 K(o=0.052,f=-5.1!) USER MOD Single : A 19 ASN : amide:sc= -3.98! C(o=-4!,f=-21!) USER MOD Single : A 20 TYR OH : rot -50:sc= -2.98! USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -118:sc= -0.018 (180deg=-0.285) USER MOD Single : A 29 LYS NZ :NH3+ -131:sc= 0 (180deg=-0.016) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -2.99! C(o=-3!,f=-5.4!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 TYR OH : rot 180:sc= -0.362 USER MOD Single : A 48 ASN :FLIP amide:sc= -0.541 F(o=-1.3,f=-0.54) USER MOD Single : A 50 LYS NZ :NH3+ -138:sc= 0 (180deg=-0.0363) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.867 11.045 -3.881 1.00 0.00 N ATOM 2 CA LYS A 1 -2.908 10.318 -4.763 1.00 0.00 C ATOM 3 C LYS A 1 -3.031 8.807 -4.548 1.00 0.00 C ATOM 4 O LYS A 1 -3.738 8.349 -3.673 1.00 0.00 O ATOM 5 CB LYS A 1 -1.524 10.811 -4.337 1.00 0.00 C ATOM 6 CG LYS A 1 -1.142 10.178 -2.998 1.00 0.00 C ATOM 7 CD LYS A 1 0.194 10.752 -2.524 1.00 0.00 C ATOM 8 CE LYS A 1 0.641 10.027 -1.252 1.00 0.00 C ATOM 9 NZ LYS A 1 1.889 10.723 -0.833 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.476 11.977 -3.636 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.771 11.169 -4.379 1.00 0.00 H new ATOM 0 H3 LYS A 1 -4.024 10.496 -3.012 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.098 10.504 -5.820 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.786 10.553 -5.096 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -1.525 11.897 -4.250 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.917 10.374 -2.257 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.068 9.096 -3.104 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.947 10.638 -3.303 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.094 11.820 -2.330 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.122 10.083 -0.476 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.823 8.970 -1.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 2.303 10.231 -0.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.569 10.721 -1.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.668 11.705 -0.570 1.00 0.00 H new ATOM 25 N ASP A 2 -2.348 8.031 -5.342 1.00 0.00 N ATOM 26 CA ASP A 2 -2.422 6.548 -5.187 1.00 0.00 C ATOM 27 C ASP A 2 -1.012 5.964 -5.063 1.00 0.00 C ATOM 28 O ASP A 2 -0.043 6.577 -5.467 1.00 0.00 O ATOM 29 CB ASP A 2 -3.096 6.044 -6.466 1.00 0.00 C ATOM 30 CG ASP A 2 -4.255 6.969 -6.842 1.00 0.00 C ATOM 31 OD1 ASP A 2 -5.158 7.114 -6.034 1.00 0.00 O ATOM 32 OD2 ASP A 2 -4.220 7.515 -7.933 1.00 0.00 O ATOM 0 H ASP A 2 -1.740 8.358 -6.093 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.974 6.254 -4.294 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.371 6.006 -7.279 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.463 5.028 -6.318 1.00 0.00 H new ATOM 37 N GLY A 3 -0.884 4.785 -4.513 1.00 0.00 N ATOM 38 CA GLY A 3 0.473 4.178 -4.377 1.00 0.00 C ATOM 39 C GLY A 3 0.430 2.996 -3.404 1.00 0.00 C ATOM 40 O GLY A 3 -0.623 2.555 -2.989 1.00 0.00 O ATOM 0 H GLY A 3 -1.654 4.220 -4.155 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.829 3.843 -5.351 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.180 4.927 -4.020 1.00 0.00 H new ATOM 44 N TYR A 4 1.576 2.487 -3.036 1.00 0.00 N ATOM 45 CA TYR A 4 1.622 1.337 -2.085 1.00 0.00 C ATOM 46 C TYR A 4 2.047 1.835 -0.702 1.00 0.00 C ATOM 47 O TYR A 4 3.119 2.382 -0.549 1.00 0.00 O ATOM 48 CB TYR A 4 2.683 0.386 -2.648 1.00 0.00 C ATOM 49 CG TYR A 4 2.254 -0.131 -4.000 1.00 0.00 C ATOM 50 CD1 TYR A 4 2.587 0.582 -5.158 1.00 0.00 C ATOM 51 CD2 TYR A 4 1.528 -1.325 -4.098 1.00 0.00 C ATOM 52 CE1 TYR A 4 2.195 0.103 -6.414 1.00 0.00 C ATOM 53 CE2 TYR A 4 1.136 -1.804 -5.353 1.00 0.00 C ATOM 54 CZ TYR A 4 1.469 -1.090 -6.511 1.00 0.00 C ATOM 55 OH TYR A 4 1.081 -1.562 -7.748 1.00 0.00 O ATOM 0 H TYR A 4 2.486 2.820 -3.354 1.00 0.00 H new ATOM 0 HA TYR A 4 0.654 0.847 -1.981 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.638 0.905 -2.735 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.835 -0.448 -1.963 1.00 0.00 H new ATOM 0 HD1 TYR A 4 3.147 1.502 -5.082 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.271 -1.876 -3.205 1.00 0.00 H new ATOM 0 HE1 TYR A 4 2.452 0.653 -7.307 1.00 0.00 H new ATOM 0 HE2 TYR A 4 0.576 -2.725 -5.429 1.00 0.00 H new ATOM 0 HH TYR A 4 0.587 -2.401 -7.638 1.00 0.00 H new ATOM 65 N PRO A 5 1.191 1.633 0.261 1.00 0.00 N ATOM 66 CA PRO A 5 1.487 2.076 1.646 1.00 0.00 C ATOM 67 C PRO A 5 2.595 1.219 2.267 1.00 0.00 C ATOM 68 O PRO A 5 2.653 0.020 2.073 1.00 0.00 O ATOM 69 CB PRO A 5 0.163 1.876 2.375 1.00 0.00 C ATOM 70 CG PRO A 5 -0.550 0.820 1.592 1.00 0.00 C ATOM 71 CD PRO A 5 -0.117 0.979 0.159 1.00 0.00 C ATOM 0 HA PRO A 5 1.845 3.104 1.698 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.323 1.563 3.407 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.414 2.800 2.408 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.300 -0.173 1.964 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.630 0.932 1.685 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.045 0.016 -0.347 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.824 1.584 -0.408 1.00 0.00 H new ATOM 79 N VAL A 6 3.476 1.831 3.011 1.00 0.00 N ATOM 80 CA VAL A 6 4.588 1.063 3.649 1.00 0.00 C ATOM 81 C VAL A 6 4.360 0.935 5.152 1.00 0.00 C ATOM 82 O VAL A 6 3.365 1.382 5.687 1.00 0.00 O ATOM 83 CB VAL A 6 5.848 1.880 3.377 1.00 0.00 C ATOM 84 CG1 VAL A 6 5.988 2.119 1.875 1.00 0.00 C ATOM 85 CG2 VAL A 6 5.751 3.223 4.100 1.00 0.00 C ATOM 0 H VAL A 6 3.475 2.832 3.206 1.00 0.00 H new ATOM 0 HA VAL A 6 4.659 0.051 3.251 1.00 0.00 H new ATOM 0 HB VAL A 6 6.719 1.334 3.740 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.888 2.703 1.682 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.059 1.161 1.359 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.117 2.664 1.511 1.00 0.00 H new ATOM 0 HG21 VAL A 6 6.651 3.807 3.906 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.880 3.769 3.738 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.653 3.053 5.172 1.00 0.00 H new ATOM 95 N ASP A 7 5.284 0.322 5.834 1.00 0.00 N ATOM 96 CA ASP A 7 5.139 0.153 7.310 1.00 0.00 C ATOM 97 C ASP A 7 6.096 1.091 8.054 1.00 0.00 C ATOM 98 O ASP A 7 6.626 2.028 7.492 1.00 0.00 O ATOM 99 CB ASP A 7 5.490 -1.311 7.587 1.00 0.00 C ATOM 100 CG ASP A 7 6.757 -1.696 6.820 1.00 0.00 C ATOM 101 OD1 ASP A 7 7.702 -0.926 6.852 1.00 0.00 O ATOM 102 OD2 ASP A 7 6.758 -2.755 6.213 1.00 0.00 O ATOM 0 H ASP A 7 6.136 -0.071 5.435 1.00 0.00 H new ATOM 0 HA ASP A 7 4.133 0.398 7.651 1.00 0.00 H new ATOM 0 HB2 ASP A 7 5.641 -1.462 8.656 1.00 0.00 H new ATOM 0 HB3 ASP A 7 4.663 -1.955 7.288 1.00 0.00 H new ATOM 107 N SER A 8 6.311 0.847 9.318 1.00 0.00 N ATOM 108 CA SER A 8 7.223 1.725 10.109 1.00 0.00 C ATOM 109 C SER A 8 8.631 1.727 9.508 1.00 0.00 C ATOM 110 O SER A 8 9.425 2.610 9.771 1.00 0.00 O ATOM 111 CB SER A 8 7.242 1.111 11.507 1.00 0.00 C ATOM 112 OG SER A 8 8.028 -0.075 11.488 1.00 0.00 O ATOM 0 H SER A 8 5.894 0.076 9.839 1.00 0.00 H new ATOM 0 HA SER A 8 6.886 2.762 10.116 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.653 1.822 12.224 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.226 0.883 11.831 1.00 0.00 H new ATOM 0 HG SER A 8 8.044 -0.471 12.384 1.00 0.00 H new ATOM 118 N LYS A 9 8.953 0.748 8.709 1.00 0.00 N ATOM 119 CA LYS A 9 10.314 0.700 8.103 1.00 0.00 C ATOM 120 C LYS A 9 10.293 1.284 6.688 1.00 0.00 C ATOM 121 O LYS A 9 11.316 1.644 6.141 1.00 0.00 O ATOM 122 CB LYS A 9 10.681 -0.782 8.062 1.00 0.00 C ATOM 123 CG LYS A 9 12.139 -0.930 7.625 1.00 0.00 C ATOM 124 CD LYS A 9 12.675 -2.287 8.083 1.00 0.00 C ATOM 125 CE LYS A 9 11.701 -3.391 7.663 1.00 0.00 C ATOM 126 NZ LYS A 9 12.251 -4.639 8.262 1.00 0.00 N ATOM 0 H LYS A 9 8.334 -0.020 8.449 1.00 0.00 H new ATOM 0 HA LYS A 9 11.035 1.284 8.675 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.536 -1.231 9.044 1.00 0.00 H new ATOM 0 HB3 LYS A 9 10.026 -1.311 7.370 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.215 -0.844 6.541 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.741 -0.127 8.051 1.00 0.00 H new ATOM 0 HD2 LYS A 9 13.657 -2.468 7.646 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.802 -2.293 9.166 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.694 -3.189 8.028 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.637 -3.469 6.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.636 -5.442 8.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.208 -4.810 7.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.294 -4.538 9.296 1.00 0.00 H new ATOM 140 N GLY A 10 9.138 1.376 6.088 1.00 0.00 N ATOM 141 CA GLY A 10 9.063 1.933 4.708 1.00 0.00 C ATOM 142 C GLY A 10 8.963 0.783 3.707 1.00 0.00 C ATOM 143 O GLY A 10 9.197 0.949 2.526 1.00 0.00 O ATOM 0 H GLY A 10 8.246 1.091 6.492 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.197 2.589 4.614 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.945 2.538 4.499 1.00 0.00 H new ATOM 147 N CYS A 11 8.611 -0.383 4.173 1.00 0.00 N ATOM 148 CA CYS A 11 8.487 -1.549 3.255 1.00 0.00 C ATOM 149 C CYS A 11 7.034 -1.703 2.799 1.00 0.00 C ATOM 150 O CYS A 11 6.110 -1.453 3.548 1.00 0.00 O ATOM 151 CB CYS A 11 8.915 -2.754 4.090 1.00 0.00 C ATOM 152 SG CYS A 11 10.721 -2.846 4.137 1.00 0.00 S ATOM 0 H CYS A 11 8.403 -0.579 5.152 1.00 0.00 H new ATOM 0 HA CYS A 11 9.095 -1.438 2.357 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.518 -2.668 5.102 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.505 -3.669 3.664 1.00 0.00 H new ATOM 0 HG CYS A 11 11.086 -4.050 4.464 1.00 0.00 H new ATOM 157 N LYS A 12 6.824 -2.116 1.580 1.00 0.00 N ATOM 158 CA LYS A 12 5.430 -2.289 1.083 1.00 0.00 C ATOM 159 C LYS A 12 4.660 -3.240 2.005 1.00 0.00 C ATOM 160 O LYS A 12 5.217 -4.171 2.553 1.00 0.00 O ATOM 161 CB LYS A 12 5.582 -2.895 -0.314 1.00 0.00 C ATOM 162 CG LYS A 12 5.968 -1.795 -1.306 1.00 0.00 C ATOM 163 CD LYS A 12 5.501 -2.185 -2.711 1.00 0.00 C ATOM 164 CE LYS A 12 6.707 -2.625 -3.547 1.00 0.00 C ATOM 165 NZ LYS A 12 6.346 -3.975 -4.063 1.00 0.00 N ATOM 0 H LYS A 12 7.557 -2.341 0.907 1.00 0.00 H new ATOM 0 HA LYS A 12 4.876 -1.351 1.060 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.344 -3.674 -0.303 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.648 -3.366 -0.622 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.514 -0.849 -1.010 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.048 -1.647 -1.299 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.772 -2.993 -2.652 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.003 -1.341 -3.188 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.897 -1.928 -4.363 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.613 -2.663 -2.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.124 -4.343 -4.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.178 -4.619 -3.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.483 -3.907 -4.640 1.00 0.00 H new ATOM 179 N LEU A 13 3.386 -3.014 2.184 1.00 0.00 N ATOM 180 CA LEU A 13 2.592 -3.908 3.077 1.00 0.00 C ATOM 181 C LEU A 13 2.223 -5.199 2.343 1.00 0.00 C ATOM 182 O LEU A 13 1.519 -5.184 1.353 1.00 0.00 O ATOM 183 CB LEU A 13 1.329 -3.117 3.420 1.00 0.00 C ATOM 184 CG LEU A 13 0.395 -3.993 4.259 1.00 0.00 C ATOM 185 CD1 LEU A 13 0.888 -4.027 5.706 1.00 0.00 C ATOM 186 CD2 LEU A 13 -1.021 -3.415 4.217 1.00 0.00 C ATOM 0 H LEU A 13 2.862 -2.252 1.753 1.00 0.00 H new ATOM 0 HA LEU A 13 3.151 -4.193 3.969 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.590 -2.213 3.970 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.826 -2.800 2.507 1.00 0.00 H new ATOM 0 HG LEU A 13 0.387 -5.005 3.854 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.222 -4.651 6.303 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.897 -4.439 5.737 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.897 -3.015 6.111 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.686 -4.038 4.814 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.013 -2.403 4.621 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.374 -3.392 3.186 1.00 0.00 H new ATOM 198 N SER A 14 2.688 -6.318 2.826 1.00 0.00 N ATOM 199 CA SER A 14 2.360 -7.610 2.160 1.00 0.00 C ATOM 200 C SER A 14 0.867 -7.912 2.308 1.00 0.00 C ATOM 201 O SER A 14 0.400 -8.282 3.368 1.00 0.00 O ATOM 202 CB SER A 14 3.194 -8.656 2.895 1.00 0.00 C ATOM 203 OG SER A 14 4.425 -8.072 3.298 1.00 0.00 O ATOM 0 H SER A 14 3.281 -6.394 3.653 1.00 0.00 H new ATOM 0 HA SER A 14 2.578 -7.594 1.092 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.651 -9.026 3.765 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.379 -9.512 2.247 1.00 0.00 H new ATOM 0 HG SER A 14 4.964 -8.739 3.772 1.00 0.00 H new ATOM 209 N CYS A 15 0.116 -7.754 1.254 1.00 0.00 N ATOM 210 CA CYS A 15 -1.346 -8.031 1.333 1.00 0.00 C ATOM 211 C CYS A 15 -1.637 -9.461 0.875 1.00 0.00 C ATOM 212 O CYS A 15 -0.897 -10.037 0.102 1.00 0.00 O ATOM 213 CB CYS A 15 -1.993 -7.022 0.383 1.00 0.00 C ATOM 214 SG CYS A 15 -1.427 -7.333 -1.309 1.00 0.00 S ATOM 0 H CYS A 15 0.451 -7.445 0.341 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.730 -7.938 2.349 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.079 -7.103 0.435 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.734 -6.007 0.683 1.00 0.00 H new ATOM 219 N VAL A 16 -2.706 -10.039 1.345 1.00 0.00 N ATOM 220 CA VAL A 16 -3.037 -11.432 0.935 1.00 0.00 C ATOM 221 C VAL A 16 -4.477 -11.510 0.421 1.00 0.00 C ATOM 222 O VAL A 16 -4.915 -12.532 -0.068 1.00 0.00 O ATOM 223 CB VAL A 16 -2.877 -12.265 2.205 1.00 0.00 C ATOM 224 CG1 VAL A 16 -3.947 -11.856 3.219 1.00 0.00 C ATOM 225 CG2 VAL A 16 -3.040 -13.748 1.863 1.00 0.00 C ATOM 0 H VAL A 16 -3.364 -9.608 1.994 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.395 -11.787 0.128 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.888 -12.095 2.631 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.834 -12.450 4.126 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.834 -10.799 3.461 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.936 -12.027 2.794 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.926 -14.345 2.768 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.030 -13.917 1.439 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.280 -14.040 1.138 1.00 0.00 H new ATOM 235 N ALA A 17 -5.220 -10.442 0.529 1.00 0.00 N ATOM 236 CA ALA A 17 -6.631 -10.468 0.046 1.00 0.00 C ATOM 237 C ALA A 17 -7.139 -9.047 -0.211 1.00 0.00 C ATOM 238 O ALA A 17 -6.653 -8.089 0.358 1.00 0.00 O ATOM 239 CB ALA A 17 -7.423 -11.118 1.181 1.00 0.00 C ATOM 0 H ALA A 17 -4.913 -9.556 0.929 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.732 -11.012 -0.893 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.476 -11.175 0.904 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.041 -12.122 1.363 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.318 -10.521 2.087 1.00 0.00 H new ATOM 245 N ASN A 18 -8.119 -8.906 -1.061 1.00 0.00 N ATOM 246 CA ASN A 18 -8.667 -7.551 -1.356 1.00 0.00 C ATOM 247 C ASN A 18 -9.351 -6.976 -0.113 1.00 0.00 C ATOM 248 O ASN A 18 -9.122 -5.845 0.267 1.00 0.00 O ATOM 249 CB ASN A 18 -9.689 -7.772 -2.471 1.00 0.00 C ATOM 250 CG ASN A 18 -8.998 -7.664 -3.830 1.00 0.00 C ATOM 251 OD1 ASN A 18 -8.143 -6.822 -4.026 1.00 0.00 O ATOM 252 ND2 ASN A 18 -9.334 -8.488 -4.785 1.00 0.00 N ATOM 0 H ASN A 18 -8.565 -9.672 -1.565 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.889 -6.846 -1.648 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -10.152 -8.753 -2.364 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -10.487 -7.033 -2.398 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.879 -8.426 -5.696 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -10.051 -9.194 -4.620 1.00 0.00 H new ATOM 259 N ASN A 19 -10.190 -7.748 0.524 1.00 0.00 N ATOM 260 CA ASN A 19 -10.887 -7.244 1.741 1.00 0.00 C ATOM 261 C ASN A 19 -9.876 -6.632 2.710 1.00 0.00 C ATOM 262 O ASN A 19 -10.085 -5.563 3.248 1.00 0.00 O ATOM 263 CB ASN A 19 -11.550 -8.475 2.363 1.00 0.00 C ATOM 264 CG ASN A 19 -10.494 -9.551 2.623 1.00 0.00 C ATOM 265 OD1 ASN A 19 -9.458 -9.569 1.988 1.00 0.00 O ATOM 266 ND2 ASN A 19 -10.714 -10.456 3.536 1.00 0.00 N ATOM 0 H ASN A 19 -10.422 -8.704 0.254 1.00 0.00 H new ATOM 0 HA ASN A 19 -11.615 -6.467 1.507 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -12.043 -8.202 3.296 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -12.321 -8.861 1.696 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.017 -11.178 3.717 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -11.583 -10.442 4.069 1.00 0.00 H new ATOM 273 N TYR A 20 -8.778 -7.300 2.936 1.00 0.00 N ATOM 274 CA TYR A 20 -7.755 -6.751 3.869 1.00 0.00 C ATOM 275 C TYR A 20 -7.350 -5.342 3.432 1.00 0.00 C ATOM 276 O TYR A 20 -7.531 -4.381 4.153 1.00 0.00 O ATOM 277 CB TYR A 20 -6.568 -7.707 3.763 1.00 0.00 C ATOM 278 CG TYR A 20 -5.362 -7.082 4.421 1.00 0.00 C ATOM 279 CD1 TYR A 20 -5.427 -6.675 5.759 1.00 0.00 C ATOM 280 CD2 TYR A 20 -4.179 -6.908 3.694 1.00 0.00 C ATOM 281 CE1 TYR A 20 -4.310 -6.093 6.369 1.00 0.00 C ATOM 282 CE2 TYR A 20 -3.061 -6.326 4.303 1.00 0.00 C ATOM 283 CZ TYR A 20 -3.127 -5.918 5.641 1.00 0.00 C ATOM 284 OH TYR A 20 -2.026 -5.343 6.242 1.00 0.00 O ATOM 0 H TYR A 20 -8.546 -8.200 2.516 1.00 0.00 H new ATOM 0 HA TYR A 20 -8.125 -6.675 4.892 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.807 -8.656 4.243 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.354 -7.924 2.717 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.340 -6.810 6.321 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.129 -7.223 2.662 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.361 -5.779 7.401 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.148 -6.192 3.741 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.292 -4.509 6.683 1.00 0.00 H new ATOM 294 N CYS A 21 -6.804 -5.212 2.254 1.00 0.00 N ATOM 295 CA CYS A 21 -6.386 -3.866 1.766 1.00 0.00 C ATOM 296 C CYS A 21 -7.591 -2.921 1.716 1.00 0.00 C ATOM 297 O CYS A 21 -7.525 -1.792 2.158 1.00 0.00 O ATOM 298 CB CYS A 21 -5.836 -4.109 0.360 1.00 0.00 C ATOM 299 SG CYS A 21 -4.100 -4.607 0.471 1.00 0.00 S ATOM 0 H CYS A 21 -6.629 -5.981 1.607 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.647 -3.401 2.419 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.417 -4.884 -0.141 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.928 -3.204 -0.240 1.00 0.00 H new ATOM 304 N ASP A 22 -8.693 -3.375 1.181 1.00 0.00 N ATOM 305 CA ASP A 22 -9.900 -2.502 1.103 1.00 0.00 C ATOM 306 C ASP A 22 -10.145 -1.820 2.451 1.00 0.00 C ATOM 307 O ASP A 22 -10.432 -0.641 2.519 1.00 0.00 O ATOM 308 CB ASP A 22 -11.053 -3.447 0.762 1.00 0.00 C ATOM 309 CG ASP A 22 -12.364 -2.660 0.715 1.00 0.00 C ATOM 310 OD1 ASP A 22 -12.349 -1.499 1.089 1.00 0.00 O ATOM 311 OD2 ASP A 22 -13.361 -3.232 0.306 1.00 0.00 O ATOM 0 H ASP A 22 -8.809 -4.312 0.795 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.790 -1.711 0.361 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.871 -3.927 -0.199 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.119 -4.240 1.507 1.00 0.00 H new ATOM 316 N ASN A 23 -10.030 -2.553 3.524 1.00 0.00 N ATOM 317 CA ASN A 23 -10.251 -1.947 4.868 1.00 0.00 C ATOM 318 C ASN A 23 -9.103 -0.993 5.207 1.00 0.00 C ATOM 319 O ASN A 23 -9.317 0.127 5.624 1.00 0.00 O ATOM 320 CB ASN A 23 -10.274 -3.129 5.838 1.00 0.00 C ATOM 321 CG ASN A 23 -10.876 -2.686 7.172 1.00 0.00 C ATOM 322 OD1 ASN A 23 -10.165 -2.266 8.063 1.00 0.00 O ATOM 323 ND2 ASN A 23 -12.166 -2.764 7.349 1.00 0.00 N ATOM 0 H ASN A 23 -9.793 -3.545 3.529 1.00 0.00 H new ATOM 0 HA ASN A 23 -11.172 -1.367 4.916 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -10.859 -3.947 5.417 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.263 -3.507 5.991 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.578 -2.472 8.235 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -12.763 -3.117 6.601 1.00 0.00 H new ATOM 330 N GLN A 24 -7.886 -1.429 5.026 1.00 0.00 N ATOM 331 CA GLN A 24 -6.726 -0.544 5.333 1.00 0.00 C ATOM 332 C GLN A 24 -6.826 0.747 4.519 1.00 0.00 C ATOM 333 O GLN A 24 -6.955 1.828 5.060 1.00 0.00 O ATOM 334 CB GLN A 24 -5.494 -1.347 4.915 1.00 0.00 C ATOM 335 CG GLN A 24 -4.250 -0.764 5.590 1.00 0.00 C ATOM 336 CD GLN A 24 -4.364 -0.939 7.106 1.00 0.00 C ATOM 337 OE1 GLN A 24 -5.310 -1.527 7.592 1.00 0.00 O ATOM 338 NE2 GLN A 24 -3.433 -0.449 7.879 1.00 0.00 N ATOM 0 H GLN A 24 -7.645 -2.358 4.680 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.687 -0.259 6.384 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.616 -2.393 5.196 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.379 -1.319 3.831 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.355 -1.265 5.222 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.150 0.293 5.341 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.639 0.045 7.471 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.500 -0.560 8.891 1.00 0.00 H new ATOM 347 N CYS A 25 -6.773 0.641 3.220 1.00 0.00 N ATOM 348 CA CYS A 25 -6.870 1.858 2.367 1.00 0.00 C ATOM 349 C CYS A 25 -7.979 2.777 2.888 1.00 0.00 C ATOM 350 O CYS A 25 -7.761 3.943 3.147 1.00 0.00 O ATOM 351 CB CYS A 25 -7.215 1.334 0.974 1.00 0.00 C ATOM 352 SG CYS A 25 -5.859 0.299 0.368 1.00 0.00 S ATOM 0 H CYS A 25 -6.667 -0.237 2.712 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.949 2.441 2.366 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.139 0.758 1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.384 2.167 0.292 1.00 0.00 H new ATOM 357 N LYS A 26 -9.166 2.257 3.047 1.00 0.00 N ATOM 358 CA LYS A 26 -10.286 3.100 3.556 1.00 0.00 C ATOM 359 C LYS A 26 -9.801 3.958 4.728 1.00 0.00 C ATOM 360 O LYS A 26 -9.802 5.171 4.667 1.00 0.00 O ATOM 361 CB LYS A 26 -11.350 2.106 4.024 1.00 0.00 C ATOM 362 CG LYS A 26 -12.716 2.793 4.053 1.00 0.00 C ATOM 363 CD LYS A 26 -13.604 2.215 2.949 1.00 0.00 C ATOM 364 CE LYS A 26 -14.370 3.350 2.265 1.00 0.00 C ATOM 365 NZ LYS A 26 -15.709 2.780 1.941 1.00 0.00 N ATOM 0 H LYS A 26 -9.408 1.287 2.847 1.00 0.00 H new ATOM 0 HA LYS A 26 -10.673 3.781 2.797 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -11.378 1.246 3.355 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.100 1.730 5.016 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -13.187 2.648 5.025 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -12.597 3.867 3.913 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -12.995 1.681 2.219 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -14.303 1.492 3.370 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -14.459 4.216 2.921 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -13.856 3.684 1.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -16.289 3.503 1.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -15.594 1.962 1.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -16.179 2.477 2.818 1.00 0.00 H new ATOM 379 N MET A 27 -9.383 3.333 5.794 1.00 0.00 N ATOM 380 CA MET A 27 -8.893 4.106 6.970 1.00 0.00 C ATOM 381 C MET A 27 -7.925 5.202 6.515 1.00 0.00 C ATOM 382 O MET A 27 -7.832 6.252 7.119 1.00 0.00 O ATOM 383 CB MET A 27 -8.162 3.081 7.838 1.00 0.00 C ATOM 384 CG MET A 27 -9.165 2.368 8.746 1.00 0.00 C ATOM 385 SD MET A 27 -8.673 0.636 8.944 1.00 0.00 S ATOM 386 CE MET A 27 -6.975 0.944 9.491 1.00 0.00 C ATOM 0 H MET A 27 -9.360 2.319 5.902 1.00 0.00 H new ATOM 0 HA MET A 27 -9.704 4.597 7.508 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.648 2.356 7.207 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.400 3.577 8.440 1.00 0.00 H new ATOM 0 HG2 MET A 27 -9.205 2.859 9.718 1.00 0.00 H new ATOM 0 HG3 MET A 27 -10.166 2.427 8.318 1.00 0.00 H new ATOM 0 HE1 MET A 27 -6.636 0.114 10.110 1.00 0.00 H new ATOM 0 HE2 MET A 27 -6.324 1.038 8.622 1.00 0.00 H new ATOM 0 HE3 MET A 27 -6.941 1.866 10.071 1.00 0.00 H new ATOM 396 N LYS A 28 -7.200 4.961 5.457 1.00 0.00 N ATOM 397 CA LYS A 28 -6.231 5.983 4.965 1.00 0.00 C ATOM 398 C LYS A 28 -6.899 6.911 3.945 1.00 0.00 C ATOM 399 O LYS A 28 -6.328 7.244 2.925 1.00 0.00 O ATOM 400 CB LYS A 28 -5.111 5.175 4.310 1.00 0.00 C ATOM 401 CG LYS A 28 -4.156 4.663 5.390 1.00 0.00 C ATOM 402 CD LYS A 28 -3.625 3.285 4.992 1.00 0.00 C ATOM 403 CE LYS A 28 -2.512 2.869 5.956 1.00 0.00 C ATOM 404 NZ LYS A 28 -1.306 3.611 5.494 1.00 0.00 N ATOM 0 H LYS A 28 -7.236 4.100 4.911 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.861 6.621 5.767 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.530 4.337 3.753 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.570 5.795 3.595 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.328 5.360 5.518 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.673 4.602 6.348 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.432 2.552 5.014 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.245 3.311 3.971 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.764 3.126 6.985 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.348 1.792 5.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.572 2.934 5.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.559 4.216 4.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.944 4.202 6.269 1.00 0.00 H new ATOM 418 N LYS A 29 -8.101 7.337 4.219 1.00 0.00 N ATOM 419 CA LYS A 29 -8.810 8.253 3.277 1.00 0.00 C ATOM 420 C LYS A 29 -8.640 7.784 1.827 1.00 0.00 C ATOM 421 O LYS A 29 -8.689 8.572 0.904 1.00 0.00 O ATOM 422 CB LYS A 29 -8.143 9.614 3.481 1.00 0.00 C ATOM 423 CG LYS A 29 -8.781 10.644 2.548 1.00 0.00 C ATOM 424 CD LYS A 29 -8.677 12.036 3.176 1.00 0.00 C ATOM 425 CE LYS A 29 -10.010 12.770 3.010 1.00 0.00 C ATOM 426 NZ LYS A 29 -10.883 12.227 4.088 1.00 0.00 N ATOM 0 H LYS A 29 -8.626 7.090 5.058 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.883 8.284 3.467 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.252 9.932 4.518 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.074 9.540 3.281 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.281 10.632 1.580 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.826 10.391 2.370 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.425 11.952 4.233 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.876 12.602 2.701 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.883 13.848 3.110 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.440 12.590 2.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.801 11.951 3.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.429 11.395 4.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.029 12.955 4.816 1.00 0.00 H new ATOM 440 N ALA A 30 -8.447 6.509 1.618 1.00 0.00 N ATOM 441 CA ALA A 30 -8.282 6.002 0.224 1.00 0.00 C ATOM 442 C ALA A 30 -9.622 5.487 -0.309 1.00 0.00 C ATOM 443 O ALA A 30 -10.639 5.586 0.347 1.00 0.00 O ATOM 444 CB ALA A 30 -7.270 4.862 0.331 1.00 0.00 C ATOM 0 H ALA A 30 -8.397 5.799 2.349 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.944 6.779 -0.462 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -7.096 4.436 -0.657 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.332 5.245 0.732 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -7.660 4.090 0.995 1.00 0.00 H new ATOM 450 N SER A 31 -9.633 4.941 -1.495 1.00 0.00 N ATOM 451 CA SER A 31 -10.914 4.427 -2.063 1.00 0.00 C ATOM 452 C SER A 31 -10.686 3.097 -2.788 1.00 0.00 C ATOM 453 O SER A 31 -11.515 2.209 -2.748 1.00 0.00 O ATOM 454 CB SER A 31 -11.366 5.503 -3.049 1.00 0.00 C ATOM 455 OG SER A 31 -12.456 5.010 -3.814 1.00 0.00 O ATOM 0 H SER A 31 -8.815 4.829 -2.093 1.00 0.00 H new ATOM 0 HA SER A 31 -11.659 4.238 -1.290 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.662 6.404 -2.512 1.00 0.00 H new ATOM 0 HB3 SER A 31 -10.542 5.780 -3.706 1.00 0.00 H new ATOM 0 HG SER A 31 -12.750 5.698 -4.447 1.00 0.00 H new ATOM 461 N GLY A 32 -9.574 2.953 -3.454 1.00 0.00 N ATOM 462 CA GLY A 32 -9.304 1.681 -4.183 1.00 0.00 C ATOM 463 C GLY A 32 -8.245 0.871 -3.433 1.00 0.00 C ATOM 464 O GLY A 32 -7.064 0.995 -3.683 1.00 0.00 O ATOM 0 H GLY A 32 -8.842 3.659 -3.525 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -10.222 1.101 -4.274 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.961 1.896 -5.195 1.00 0.00 H new ATOM 468 N GLY A 33 -8.659 0.038 -2.516 1.00 0.00 N ATOM 469 CA GLY A 33 -7.674 -0.782 -1.753 1.00 0.00 C ATOM 470 C GLY A 33 -7.746 -2.235 -2.223 1.00 0.00 C ATOM 471 O GLY A 33 -8.718 -2.927 -1.995 1.00 0.00 O ATOM 0 H GLY A 33 -9.636 -0.110 -2.262 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.667 -0.391 -1.900 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.886 -0.723 -0.685 1.00 0.00 H new ATOM 475 N HIS A 34 -6.723 -2.698 -2.883 1.00 0.00 N ATOM 476 CA HIS A 34 -6.723 -4.103 -3.379 1.00 0.00 C ATOM 477 C HIS A 34 -5.332 -4.726 -3.221 1.00 0.00 C ATOM 478 O HIS A 34 -4.352 -4.036 -3.020 1.00 0.00 O ATOM 479 CB HIS A 34 -7.104 -3.996 -4.857 1.00 0.00 C ATOM 480 CG HIS A 34 -6.380 -2.837 -5.489 1.00 0.00 C ATOM 481 ND1 HIS A 34 -6.686 -1.521 -5.179 1.00 0.00 N ATOM 482 CD2 HIS A 34 -5.366 -2.779 -6.412 1.00 0.00 C ATOM 483 CE1 HIS A 34 -5.871 -0.733 -5.905 1.00 0.00 C ATOM 484 NE2 HIS A 34 -5.046 -1.450 -6.673 1.00 0.00 N ATOM 0 H HIS A 34 -5.883 -2.162 -3.102 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.413 -4.738 -2.824 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -6.850 -4.921 -5.375 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -8.181 -3.861 -4.955 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -4.889 -3.635 -6.867 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -5.883 0.346 -5.871 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -4.334 -1.099 -7.313 1.00 0.00 H new ATOM 492 N CYS A 35 -5.241 -6.026 -3.309 1.00 0.00 N ATOM 493 CA CYS A 35 -3.915 -6.695 -3.161 1.00 0.00 C ATOM 494 C CYS A 35 -3.339 -7.047 -4.535 1.00 0.00 C ATOM 495 O CYS A 35 -3.841 -7.911 -5.226 1.00 0.00 O ATOM 496 CB CYS A 35 -4.198 -7.966 -2.361 1.00 0.00 C ATOM 497 SG CYS A 35 -2.639 -8.805 -1.981 1.00 0.00 S ATOM 0 H CYS A 35 -6.027 -6.654 -3.477 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.186 -6.054 -2.666 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.723 -7.718 -1.439 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.850 -8.629 -2.930 1.00 0.00 H new ATOM 502 N TYR A 36 -2.287 -6.387 -4.935 1.00 0.00 N ATOM 503 CA TYR A 36 -1.677 -6.687 -6.263 1.00 0.00 C ATOM 504 C TYR A 36 -0.230 -7.152 -6.084 1.00 0.00 C ATOM 505 O TYR A 36 0.591 -6.455 -5.522 1.00 0.00 O ATOM 506 CB TYR A 36 -1.726 -5.366 -7.028 1.00 0.00 C ATOM 507 CG TYR A 36 -1.755 -5.645 -8.511 1.00 0.00 C ATOM 508 CD1 TYR A 36 -0.662 -6.266 -9.127 1.00 0.00 C ATOM 509 CD2 TYR A 36 -2.873 -5.281 -9.272 1.00 0.00 C ATOM 510 CE1 TYR A 36 -0.686 -6.525 -10.503 1.00 0.00 C ATOM 511 CE2 TYR A 36 -2.897 -5.539 -10.649 1.00 0.00 C ATOM 512 CZ TYR A 36 -1.803 -6.161 -11.264 1.00 0.00 C ATOM 513 OH TYR A 36 -1.826 -6.414 -12.620 1.00 0.00 O ATOM 0 H TYR A 36 -1.823 -5.653 -4.400 1.00 0.00 H new ATOM 0 HA TYR A 36 -2.203 -7.482 -6.791 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.609 -4.797 -6.737 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.857 -4.756 -6.779 1.00 0.00 H new ATOM 0 HD1 TYR A 36 0.201 -6.546 -8.540 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.716 -4.802 -8.798 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.157 -7.005 -10.977 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.759 -5.258 -11.236 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.674 -6.100 -12.997 1.00 0.00 H new ATOM 523 N ALA A 37 0.088 -8.326 -6.556 1.00 0.00 N ATOM 524 CA ALA A 37 1.481 -8.835 -6.411 1.00 0.00 C ATOM 525 C ALA A 37 1.875 -8.878 -4.932 1.00 0.00 C ATOM 526 O ALA A 37 2.950 -8.459 -4.552 1.00 0.00 O ATOM 527 CB ALA A 37 2.349 -7.834 -7.171 1.00 0.00 C ATOM 0 H ALA A 37 -0.556 -8.955 -7.036 1.00 0.00 H new ATOM 0 HA ALA A 37 1.595 -9.847 -6.799 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.394 -8.139 -7.111 1.00 0.00 H new ATOM 0 HB2 ALA A 37 2.039 -7.803 -8.216 1.00 0.00 H new ATOM 0 HB3 ALA A 37 2.235 -6.844 -6.729 1.00 0.00 H new ATOM 533 N MET A 38 1.007 -9.383 -4.097 1.00 0.00 N ATOM 534 CA MET A 38 1.317 -9.462 -2.640 1.00 0.00 C ATOM 535 C MET A 38 1.594 -8.069 -2.065 1.00 0.00 C ATOM 536 O MET A 38 2.067 -7.933 -0.954 1.00 0.00 O ATOM 537 CB MET A 38 2.564 -10.342 -2.540 1.00 0.00 C ATOM 538 CG MET A 38 2.264 -11.721 -3.128 1.00 0.00 C ATOM 539 SD MET A 38 2.928 -13.002 -2.036 1.00 0.00 S ATOM 540 CE MET A 38 2.510 -14.423 -3.075 1.00 0.00 C ATOM 0 H MET A 38 0.092 -9.746 -4.363 1.00 0.00 H new ATOM 0 HA MET A 38 0.482 -9.872 -2.072 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.393 -9.879 -3.076 1.00 0.00 H new ATOM 0 HB3 MET A 38 2.872 -10.438 -1.499 1.00 0.00 H new ATOM 0 HG2 MET A 38 1.188 -11.851 -3.246 1.00 0.00 H new ATOM 0 HG3 MET A 38 2.707 -11.809 -4.120 1.00 0.00 H new ATOM 0 HE1 MET A 38 2.836 -15.340 -2.585 1.00 0.00 H new ATOM 0 HE2 MET A 38 1.431 -14.457 -3.228 1.00 0.00 H new ATOM 0 HE3 MET A 38 3.011 -14.329 -4.039 1.00 0.00 H new ATOM 550 N SER A 39 1.299 -7.030 -2.802 1.00 0.00 N ATOM 551 CA SER A 39 1.543 -5.660 -2.276 1.00 0.00 C ATOM 552 C SER A 39 0.220 -4.901 -2.173 1.00 0.00 C ATOM 553 O SER A 39 -0.587 -4.912 -3.082 1.00 0.00 O ATOM 554 CB SER A 39 2.467 -4.996 -3.294 1.00 0.00 C ATOM 555 OG SER A 39 3.544 -5.874 -3.593 1.00 0.00 O ATOM 0 H SER A 39 0.902 -7.073 -3.740 1.00 0.00 H new ATOM 0 HA SER A 39 1.986 -5.671 -1.280 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.914 -4.757 -4.203 1.00 0.00 H new ATOM 0 HB3 SER A 39 2.849 -4.056 -2.897 1.00 0.00 H new ATOM 0 HG SER A 39 3.201 -6.665 -4.059 1.00 0.00 H new ATOM 561 N CYS A 40 -0.008 -4.243 -1.074 1.00 0.00 N ATOM 562 CA CYS A 40 -1.280 -3.484 -0.912 1.00 0.00 C ATOM 563 C CYS A 40 -1.198 -2.159 -1.672 1.00 0.00 C ATOM 564 O CYS A 40 -0.164 -1.525 -1.717 1.00 0.00 O ATOM 565 CB CYS A 40 -1.406 -3.237 0.591 1.00 0.00 C ATOM 566 SG CYS A 40 -3.137 -2.914 1.006 1.00 0.00 S ATOM 0 H CYS A 40 0.630 -4.197 -0.280 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.140 -4.025 -1.306 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.044 -4.103 1.144 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.786 -2.390 0.884 1.00 0.00 H new ATOM 571 N TYR A 41 -2.276 -1.737 -2.270 1.00 0.00 N ATOM 572 CA TYR A 41 -2.250 -0.453 -3.024 1.00 0.00 C ATOM 573 C TYR A 41 -3.576 0.286 -2.850 1.00 0.00 C ATOM 574 O TYR A 41 -4.633 -0.241 -3.136 1.00 0.00 O ATOM 575 CB TYR A 41 -2.051 -0.851 -4.484 1.00 0.00 C ATOM 576 CG TYR A 41 -1.888 0.394 -5.323 1.00 0.00 C ATOM 577 CD1 TYR A 41 -3.013 1.044 -5.844 1.00 0.00 C ATOM 578 CD2 TYR A 41 -0.609 0.900 -5.577 1.00 0.00 C ATOM 579 CE1 TYR A 41 -2.857 2.199 -6.621 1.00 0.00 C ATOM 580 CE2 TYR A 41 -0.452 2.054 -6.353 1.00 0.00 C ATOM 581 CZ TYR A 41 -1.575 2.704 -6.876 1.00 0.00 C ATOM 582 OH TYR A 41 -1.420 3.842 -7.641 1.00 0.00 O ATOM 0 H TYR A 41 -3.172 -2.224 -2.270 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.462 0.214 -2.673 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.172 -1.488 -4.583 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.905 -1.430 -4.835 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.001 0.655 -5.647 1.00 0.00 H new ATOM 0 HD2 TYR A 41 0.259 0.399 -5.174 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -3.725 2.700 -7.024 1.00 0.00 H new ATOM 0 HE2 TYR A 41 0.536 2.443 -6.548 1.00 0.00 H new ATOM 0 HH TYR A 41 -0.467 4.056 -7.719 1.00 0.00 H new ATOM 592 N CYS A 42 -3.531 1.502 -2.385 1.00 0.00 N ATOM 593 CA CYS A 42 -4.793 2.270 -2.197 1.00 0.00 C ATOM 594 C CYS A 42 -4.888 3.395 -3.230 1.00 0.00 C ATOM 595 O CYS A 42 -3.916 4.065 -3.527 1.00 0.00 O ATOM 596 CB CYS A 42 -4.705 2.844 -0.784 1.00 0.00 C ATOM 597 SG CYS A 42 -4.255 1.527 0.374 1.00 0.00 S ATOM 0 H CYS A 42 -2.677 1.997 -2.127 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.677 1.646 -2.327 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.964 3.642 -0.750 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.661 3.284 -0.498 1.00 0.00 H new ATOM 602 N GLU A 43 -6.054 3.608 -3.775 1.00 0.00 N ATOM 603 CA GLU A 43 -6.224 4.690 -4.784 1.00 0.00 C ATOM 604 C GLU A 43 -7.007 5.851 -4.167 1.00 0.00 C ATOM 605 O GLU A 43 -8.193 5.751 -3.924 1.00 0.00 O ATOM 606 CB GLU A 43 -7.020 4.053 -5.923 1.00 0.00 C ATOM 607 CG GLU A 43 -7.571 5.151 -6.835 1.00 0.00 C ATOM 608 CD GLU A 43 -7.529 4.676 -8.289 1.00 0.00 C ATOM 609 OE1 GLU A 43 -8.126 3.650 -8.573 1.00 0.00 O ATOM 610 OE2 GLU A 43 -6.902 5.345 -9.092 1.00 0.00 O ATOM 0 H GLU A 43 -6.899 3.077 -3.564 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.271 5.089 -5.132 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.382 3.377 -6.493 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.838 3.455 -5.520 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.595 5.395 -6.551 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.983 6.062 -6.722 1.00 0.00 H new ATOM 617 N GLY A 44 -6.353 6.948 -3.905 1.00 0.00 N ATOM 618 CA GLY A 44 -7.063 8.108 -3.297 1.00 0.00 C ATOM 619 C GLY A 44 -6.399 8.470 -1.967 1.00 0.00 C ATOM 620 O GLY A 44 -6.943 9.209 -1.171 1.00 0.00 O ATOM 0 H GLY A 44 -5.359 7.092 -4.085 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.035 8.961 -3.974 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.113 7.863 -3.137 1.00 0.00 H new ATOM 624 N LEU A 45 -5.225 7.954 -1.722 1.00 0.00 N ATOM 625 CA LEU A 45 -4.523 8.268 -0.446 1.00 0.00 C ATOM 626 C LEU A 45 -4.336 9.778 -0.305 1.00 0.00 C ATOM 627 O LEU A 45 -4.460 10.514 -1.264 1.00 0.00 O ATOM 628 CB LEU A 45 -3.161 7.585 -0.562 1.00 0.00 C ATOM 629 CG LEU A 45 -3.335 6.069 -0.492 1.00 0.00 C ATOM 630 CD1 LEU A 45 -2.187 5.393 -1.245 1.00 0.00 C ATOM 631 CD2 LEU A 45 -3.317 5.622 0.971 1.00 0.00 C ATOM 0 H LEU A 45 -4.722 7.328 -2.351 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.084 7.926 0.423 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.684 7.862 -1.502 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.505 7.922 0.241 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.285 5.788 -0.946 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.308 4.311 -1.197 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.197 5.713 -2.287 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.238 5.673 -0.788 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.441 4.540 1.023 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.366 5.900 1.425 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.131 6.107 1.510 1.00 0.00 H new ATOM 643 N PRO A 46 -4.027 10.186 0.892 1.00 0.00 N ATOM 644 CA PRO A 46 -3.799 11.621 1.168 1.00 0.00 C ATOM 645 C PRO A 46 -2.461 12.057 0.569 1.00 0.00 C ATOM 646 O PRO A 46 -1.509 11.303 0.541 1.00 0.00 O ATOM 647 CB PRO A 46 -3.767 11.693 2.691 1.00 0.00 C ATOM 648 CG PRO A 46 -3.371 10.321 3.137 1.00 0.00 C ATOM 649 CD PRO A 46 -3.861 9.356 2.089 1.00 0.00 C ATOM 0 HA PRO A 46 -4.558 12.274 0.738 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.053 12.441 3.036 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -4.741 11.973 3.093 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.289 10.250 3.250 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -3.809 10.090 4.108 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -3.145 8.552 1.921 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.801 8.889 2.384 1.00 0.00 H new ATOM 657 N GLU A 47 -2.382 13.263 0.083 1.00 0.00 N ATOM 658 CA GLU A 47 -1.105 13.739 -0.520 1.00 0.00 C ATOM 659 C GLU A 47 0.071 13.469 0.423 1.00 0.00 C ATOM 660 O GLU A 47 1.213 13.439 0.008 1.00 0.00 O ATOM 661 CB GLU A 47 -1.296 15.242 -0.721 1.00 0.00 C ATOM 662 CG GLU A 47 -0.440 15.710 -1.899 1.00 0.00 C ATOM 663 CD GLU A 47 -0.888 17.107 -2.332 1.00 0.00 C ATOM 664 OE1 GLU A 47 -1.396 17.832 -1.494 1.00 0.00 O ATOM 665 OE2 GLU A 47 -0.714 17.427 -3.496 1.00 0.00 O ATOM 0 H GLU A 47 -3.145 13.940 0.077 1.00 0.00 H new ATOM 0 HA GLU A 47 -0.880 13.226 -1.455 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -2.346 15.464 -0.910 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.014 15.780 0.184 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.612 15.726 -1.614 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.534 15.012 -2.731 1.00 0.00 H new ATOM 672 N ASN A 48 -0.191 13.274 1.688 1.00 0.00 N ATOM 673 CA ASN A 48 0.928 13.010 2.640 1.00 0.00 C ATOM 674 C ASN A 48 0.965 11.532 3.041 1.00 0.00 C ATOM 675 O ASN A 48 1.536 11.170 4.050 1.00 0.00 O ATOM 676 CB ASN A 48 0.657 13.894 3.864 1.00 0.00 C ATOM 677 CG ASN A 48 -0.832 13.869 4.218 1.00 0.00 C ATOM 678 OD1 ASN A 48 -1.347 12.798 4.757 1.00 0.00 O flip ATOM 679 ND2 ASN A 48 -1.534 14.836 4.003 1.00 0.00 N flip ATOM 0 H ASN A 48 -1.123 13.286 2.101 1.00 0.00 H new ATOM 0 HA ASN A 48 1.894 13.237 2.188 1.00 0.00 H new ATOM 0 HB2 ASN A 48 1.245 13.543 4.712 1.00 0.00 H new ATOM 0 HB3 ASN A 48 0.972 14.917 3.659 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -1.133 15.674 3.582 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -2.525 14.811 4.244 1.00 0.00 H new ATOM 686 N ALA A 49 0.374 10.670 2.255 1.00 0.00 N ATOM 687 CA ALA A 49 0.397 9.220 2.599 1.00 0.00 C ATOM 688 C ALA A 49 1.839 8.707 2.574 1.00 0.00 C ATOM 689 O ALA A 49 2.699 9.282 1.937 1.00 0.00 O ATOM 690 CB ALA A 49 -0.431 8.537 1.512 1.00 0.00 C ATOM 0 H ALA A 49 -0.121 10.907 1.395 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.002 9.022 3.594 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.460 7.463 1.698 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.446 8.935 1.523 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.021 8.725 0.538 1.00 0.00 H new ATOM 696 N LYS A 50 2.110 7.631 3.256 1.00 0.00 N ATOM 697 CA LYS A 50 3.499 7.087 3.261 1.00 0.00 C ATOM 698 C LYS A 50 3.576 5.851 2.364 1.00 0.00 C ATOM 699 O LYS A 50 3.595 4.731 2.834 1.00 0.00 O ATOM 700 CB LYS A 50 3.781 6.713 4.717 1.00 0.00 C ATOM 701 CG LYS A 50 5.283 6.479 4.900 1.00 0.00 C ATOM 702 CD LYS A 50 5.659 6.678 6.370 1.00 0.00 C ATOM 703 CE LYS A 50 7.158 6.973 6.480 1.00 0.00 C ATOM 704 NZ LYS A 50 7.833 5.662 6.258 1.00 0.00 N ATOM 0 H LYS A 50 1.434 7.105 3.809 1.00 0.00 H new ATOM 0 HA LYS A 50 4.226 7.806 2.883 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.442 7.509 5.381 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.226 5.815 4.987 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.546 5.471 4.580 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.848 7.169 4.273 1.00 0.00 H new ATOM 0 HD2 LYS A 50 5.084 7.501 6.795 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.410 5.785 6.944 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.470 7.707 5.737 1.00 0.00 H new ATOM 0 HE3 LYS A 50 7.408 7.383 7.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.616 5.556 6.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 7.149 4.891 6.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.206 5.623 5.288 1.00 0.00 H new ATOM 718 N VAL A 51 3.614 6.046 1.076 1.00 0.00 N ATOM 719 CA VAL A 51 3.682 4.878 0.155 1.00 0.00 C ATOM 720 C VAL A 51 4.978 4.906 -0.653 1.00 0.00 C ATOM 721 O VAL A 51 5.679 5.898 -0.693 1.00 0.00 O ATOM 722 CB VAL A 51 2.479 5.029 -0.773 1.00 0.00 C ATOM 723 CG1 VAL A 51 1.191 5.002 0.049 1.00 0.00 C ATOM 724 CG2 VAL A 51 2.575 6.363 -1.516 1.00 0.00 C ATOM 0 H VAL A 51 3.601 6.960 0.622 1.00 0.00 H new ATOM 0 HA VAL A 51 3.666 3.933 0.698 1.00 0.00 H new ATOM 0 HB VAL A 51 2.470 4.208 -1.490 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.333 5.110 -0.615 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.120 4.054 0.583 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.200 5.823 0.766 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.717 6.473 -2.179 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.584 7.181 -0.796 1.00 0.00 H new ATOM 0 HG23 VAL A 51 3.493 6.387 -2.103 1.00 0.00 H new ATOM 734 N SER A 52 5.296 3.821 -1.300 1.00 0.00 N ATOM 735 CA SER A 52 6.541 3.774 -2.117 1.00 0.00 C ATOM 736 C SER A 52 6.245 4.206 -3.553 1.00 0.00 C ATOM 737 O SER A 52 5.109 4.425 -3.925 1.00 0.00 O ATOM 738 CB SER A 52 6.985 2.313 -2.076 1.00 0.00 C ATOM 739 OG SER A 52 8.301 2.209 -2.604 1.00 0.00 O ATOM 0 H SER A 52 4.746 2.962 -1.299 1.00 0.00 H new ATOM 0 HA SER A 52 7.312 4.444 -1.737 1.00 0.00 H new ATOM 0 HB2 SER A 52 6.961 1.942 -1.051 1.00 0.00 H new ATOM 0 HB3 SER A 52 6.298 1.695 -2.655 1.00 0.00 H new ATOM 0 HG SER A 52 8.591 1.273 -2.578 1.00 0.00 H new