USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 327 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 17 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 19 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 14 ASN : amide:sc= -0.547 K(o=-0.55,f=-2.7!) USER MOD Set 2.2: A 15 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 11 TYR OH : rot 130:sc= 0.634 USER MOD Set 3.2: A 20 GLN : amide:sc= 0.116! C(o=0.75!,f=-5.9!) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 97:sc= 0.852 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -39:sc= 0.0796 USER MOD Single : A 25 SER OG : rot 144:sc= -3.92! USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -171:sc=-0.00343 (180deg=-0.128) USER MOD Single : A 30 MET CE :methyl 167:sc= -1.41 (180deg=-1.9) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -131:sc= -2.36 (180deg=-5.07!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.292 0.612 9.213 1.00 0.00 N ATOM 2 CA LEU A 1 2.253 0.888 8.125 1.00 0.00 C ATOM 3 C LEU A 1 1.763 2.058 7.279 1.00 0.00 C ATOM 4 O LEU A 1 0.607 2.072 6.844 1.00 0.00 O ATOM 5 CB LEU A 1 2.389 -0.378 7.277 1.00 0.00 C ATOM 6 CG LEU A 1 3.520 -0.359 6.250 1.00 0.00 C ATOM 7 CD1 LEU A 1 3.682 -1.729 5.608 1.00 0.00 C ATOM 8 CD2 LEU A 1 3.270 0.700 5.187 1.00 0.00 C ATOM 0 H1 LEU A 1 1.634 -0.187 9.784 1.00 0.00 H new ATOM 0 H2 LEU A 1 1.199 1.454 9.816 1.00 0.00 H new ATOM 0 H3 LEU A 1 0.365 0.374 8.806 1.00 0.00 H new ATOM 0 HA LEU A 1 3.225 1.160 8.536 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.540 -1.227 7.944 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.448 -0.547 6.753 1.00 0.00 H new ATOM 0 HG LEU A 1 4.445 -0.108 6.770 1.00 0.00 H new ATOM 0 HD11 LEU A 1 4.492 -1.696 4.879 1.00 0.00 H new ATOM 0 HD12 LEU A 1 3.915 -2.466 6.377 1.00 0.00 H new ATOM 0 HD13 LEU A 1 2.755 -2.008 5.107 1.00 0.00 H new ATOM 0 HD21 LEU A 1 4.089 0.694 4.468 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.333 0.485 4.673 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.208 1.681 5.658 1.00 0.00 H new ATOM 22 N VAL A 2 2.631 3.043 7.053 1.00 0.00 N ATOM 23 CA VAL A 2 2.264 4.215 6.271 1.00 0.00 C ATOM 24 C VAL A 2 3.317 4.553 5.220 1.00 0.00 C ATOM 25 O VAL A 2 4.517 4.444 5.474 1.00 0.00 O ATOM 26 CB VAL A 2 2.032 5.440 7.170 1.00 0.00 C ATOM 27 CG1 VAL A 2 0.848 5.204 8.097 1.00 0.00 C ATOM 28 CG2 VAL A 2 3.288 5.759 7.961 1.00 0.00 C ATOM 0 H VAL A 2 3.590 3.050 7.401 1.00 0.00 H new ATOM 0 HA VAL A 2 1.334 3.964 5.762 1.00 0.00 H new ATOM 0 HB VAL A 2 1.800 6.298 6.539 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.698 6.081 8.726 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.049 5.026 7.504 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.046 4.336 8.726 1.00 0.00 H new ATOM 0 HG21 VAL A 2 3.109 6.629 8.593 1.00 0.00 H new ATOM 0 HG22 VAL A 2 3.552 4.905 8.585 1.00 0.00 H new ATOM 0 HG23 VAL A 2 4.106 5.973 7.274 1.00 0.00 H new ATOM 38 N LEU A 3 2.855 4.959 4.046 1.00 0.00 N ATOM 39 CA LEU A 3 3.727 5.320 2.939 1.00 0.00 C ATOM 40 C LEU A 3 3.714 6.816 2.679 1.00 0.00 C ATOM 41 O LEU A 3 2.648 7.428 2.600 1.00 0.00 O ATOM 42 CB LEU A 3 3.264 4.622 1.661 1.00 0.00 C ATOM 43 CG LEU A 3 3.717 3.179 1.474 1.00 0.00 C ATOM 44 CD1 LEU A 3 3.465 2.360 2.726 1.00 0.00 C ATOM 45 CD2 LEU A 3 2.994 2.571 0.286 1.00 0.00 C ATOM 0 H LEU A 3 1.861 5.047 3.834 1.00 0.00 H new ATOM 0 HA LEU A 3 4.736 5.010 3.212 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.175 4.644 1.635 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.615 5.203 0.808 1.00 0.00 H new ATOM 0 HG LEU A 3 4.791 3.172 1.285 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.798 1.335 2.563 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.016 2.793 3.561 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.399 2.363 2.955 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.318 1.539 0.152 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.919 2.594 0.464 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.225 3.143 -0.612 1.00 0.00 H new ATOM 57 N LYS A 4 4.888 7.387 2.470 1.00 0.00 N ATOM 58 CA LYS A 4 4.988 8.798 2.134 1.00 0.00 C ATOM 59 C LYS A 4 4.273 9.002 0.811 1.00 0.00 C ATOM 60 O LYS A 4 3.743 10.072 0.505 1.00 0.00 O ATOM 61 CB LYS A 4 6.450 9.225 1.988 1.00 0.00 C ATOM 62 CG LYS A 4 7.207 9.357 3.300 1.00 0.00 C ATOM 63 CD LYS A 4 7.316 8.031 4.036 1.00 0.00 C ATOM 64 CE LYS A 4 8.333 8.116 5.162 1.00 0.00 C ATOM 65 NZ LYS A 4 8.390 6.867 5.965 1.00 0.00 N ATOM 0 H LYS A 4 5.782 6.899 2.527 1.00 0.00 H new ATOM 0 HA LYS A 4 4.541 9.398 2.927 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.965 8.500 1.358 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.485 10.181 1.466 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.207 9.745 3.103 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.703 10.084 3.937 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.342 7.754 4.440 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.606 7.246 3.338 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.318 8.322 4.744 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.082 8.953 5.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.097 6.972 6.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.457 6.682 6.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.656 6.071 5.351 1.00 0.00 H new ATOM 79 N TYR A 5 4.291 7.933 0.034 1.00 0.00 N ATOM 80 CA TYR A 5 3.687 7.882 -1.282 1.00 0.00 C ATOM 81 C TYR A 5 3.598 6.434 -1.730 1.00 0.00 C ATOM 82 O TYR A 5 4.498 5.639 -1.450 1.00 0.00 O ATOM 83 CB TYR A 5 4.532 8.678 -2.268 1.00 0.00 C ATOM 84 CG TYR A 5 5.980 8.244 -2.272 1.00 0.00 C ATOM 85 CD1 TYR A 5 6.403 7.187 -3.066 1.00 0.00 C ATOM 86 CD2 TYR A 5 6.919 8.872 -1.462 1.00 0.00 C ATOM 87 CE1 TYR A 5 7.718 6.772 -3.060 1.00 0.00 C ATOM 88 CE2 TYR A 5 8.239 8.464 -1.450 1.00 0.00 C ATOM 89 CZ TYR A 5 8.632 7.412 -2.253 1.00 0.00 C ATOM 90 OH TYR A 5 9.946 6.999 -2.250 1.00 0.00 O ATOM 0 H TYR A 5 4.737 7.058 0.309 1.00 0.00 H new ATOM 0 HA TYR A 5 2.688 8.315 -1.245 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.119 8.564 -3.270 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.474 9.737 -2.018 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.690 6.681 -3.700 1.00 0.00 H new ATOM 0 HD2 TYR A 5 6.611 9.693 -0.831 1.00 0.00 H new ATOM 0 HE1 TYR A 5 8.030 5.949 -3.686 1.00 0.00 H new ATOM 0 HE2 TYR A 5 8.958 8.964 -0.818 1.00 0.00 H new ATOM 0 HH TYR A 5 10.462 7.554 -1.628 1.00 0.00 H new ATOM 100 N CYS A 6 2.521 6.088 -2.406 1.00 0.00 N ATOM 101 CA CYS A 6 2.335 4.722 -2.873 1.00 0.00 C ATOM 102 C CYS A 6 2.937 4.542 -4.264 1.00 0.00 C ATOM 103 O CYS A 6 2.690 5.350 -5.167 1.00 0.00 O ATOM 104 CB CYS A 6 0.852 4.347 -2.894 1.00 0.00 C ATOM 105 SG CYS A 6 0.549 2.554 -3.034 1.00 0.00 S ATOM 0 H CYS A 6 1.763 6.727 -2.645 1.00 0.00 H new ATOM 0 HA CYS A 6 2.850 4.059 -2.177 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.380 4.716 -1.983 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.370 4.854 -3.730 1.00 0.00 H new ATOM 110 N PRO A 7 3.736 3.484 -4.464 1.00 0.00 N ATOM 111 CA PRO A 7 4.363 3.205 -5.754 1.00 0.00 C ATOM 112 C PRO A 7 3.324 2.853 -6.818 1.00 0.00 C ATOM 113 O PRO A 7 2.292 2.251 -6.513 1.00 0.00 O ATOM 114 CB PRO A 7 5.282 2.009 -5.480 1.00 0.00 C ATOM 115 CG PRO A 7 5.352 1.876 -3.996 1.00 0.00 C ATOM 116 CD PRO A 7 4.086 2.473 -3.456 1.00 0.00 C ATOM 0 HA PRO A 7 4.901 4.071 -6.140 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.887 1.101 -5.935 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.273 2.173 -5.904 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.443 0.830 -3.704 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.225 2.395 -3.601 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.302 1.724 -3.348 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.238 2.920 -2.473 1.00 0.00 H new ATOM 124 N LYS A 8 3.595 3.243 -8.057 1.00 0.00 N ATOM 125 CA LYS A 8 2.685 2.991 -9.176 1.00 0.00 C ATOM 126 C LYS A 8 2.194 1.544 -9.189 1.00 0.00 C ATOM 127 O LYS A 8 1.089 1.261 -9.645 1.00 0.00 O ATOM 128 CB LYS A 8 3.365 3.320 -10.512 1.00 0.00 C ATOM 129 CG LYS A 8 4.414 2.303 -10.945 1.00 0.00 C ATOM 130 CD LYS A 8 5.652 2.328 -10.058 1.00 0.00 C ATOM 131 CE LYS A 8 6.496 3.572 -10.299 1.00 0.00 C ATOM 132 NZ LYS A 8 7.616 3.677 -9.327 1.00 0.00 N ATOM 0 H LYS A 8 4.446 3.741 -8.318 1.00 0.00 H new ATOM 0 HA LYS A 8 1.821 3.642 -9.043 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.602 3.391 -11.287 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.835 4.300 -10.436 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.977 1.305 -10.925 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.706 2.503 -11.976 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.350 2.291 -9.011 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.253 1.439 -10.248 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.896 3.549 -11.313 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.866 4.458 -10.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.167 4.537 -9.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.234 3.724 -8.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.232 2.843 -9.415 1.00 0.00 H new ATOM 146 N ILE A 9 3.027 0.634 -8.706 1.00 0.00 N ATOM 147 CA ILE A 9 2.683 -0.786 -8.681 1.00 0.00 C ATOM 148 C ILE A 9 1.426 -1.050 -7.851 1.00 0.00 C ATOM 149 O ILE A 9 0.646 -1.950 -8.163 1.00 0.00 O ATOM 150 CB ILE A 9 3.856 -1.635 -8.128 1.00 0.00 C ATOM 151 CG1 ILE A 9 3.460 -3.112 -8.004 1.00 0.00 C ATOM 152 CG2 ILE A 9 4.329 -1.099 -6.783 1.00 0.00 C ATOM 153 CD1 ILE A 9 3.120 -3.769 -9.322 1.00 0.00 C ATOM 0 H ILE A 9 3.948 0.851 -8.325 1.00 0.00 H new ATOM 0 HA ILE A 9 2.484 -1.080 -9.712 1.00 0.00 H new ATOM 0 HB ILE A 9 4.680 -1.561 -8.838 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.279 -3.659 -7.537 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.602 -3.193 -7.337 1.00 0.00 H new ATOM 0 HG21 ILE A 9 5.152 -1.712 -6.416 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.667 -0.069 -6.900 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.506 -1.132 -6.069 1.00 0.00 H new ATOM 0 HD11 ILE A 9 2.851 -4.811 -9.150 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.280 -3.248 -9.782 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.984 -3.722 -9.985 1.00 0.00 H new ATOM 165 N GLY A 10 1.243 -0.276 -6.790 1.00 0.00 N ATOM 166 CA GLY A 10 0.091 -0.461 -5.924 1.00 0.00 C ATOM 167 C GLY A 10 -1.159 0.253 -6.402 1.00 0.00 C ATOM 168 O GLY A 10 -1.139 0.968 -7.406 1.00 0.00 O ATOM 0 H GLY A 10 1.871 0.478 -6.512 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.121 -1.527 -5.841 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.340 -0.106 -4.924 1.00 0.00 H new ATOM 172 N TYR A 11 -2.244 0.067 -5.662 1.00 0.00 N ATOM 173 CA TYR A 11 -3.528 0.691 -5.969 1.00 0.00 C ATOM 174 C TYR A 11 -4.315 0.858 -4.673 1.00 0.00 C ATOM 175 O TYR A 11 -4.202 0.031 -3.779 1.00 0.00 O ATOM 176 CB TYR A 11 -4.311 -0.152 -6.985 1.00 0.00 C ATOM 177 CG TYR A 11 -4.805 -1.485 -6.457 1.00 0.00 C ATOM 178 CD1 TYR A 11 -5.940 -1.561 -5.658 1.00 0.00 C ATOM 179 CD2 TYR A 11 -4.144 -2.671 -6.767 1.00 0.00 C ATOM 180 CE1 TYR A 11 -6.402 -2.774 -5.187 1.00 0.00 C ATOM 181 CE2 TYR A 11 -4.600 -3.884 -6.297 1.00 0.00 C ATOM 182 CZ TYR A 11 -5.729 -3.932 -5.510 1.00 0.00 C ATOM 183 OH TYR A 11 -6.186 -5.145 -5.041 1.00 0.00 O ATOM 0 H TYR A 11 -2.260 -0.522 -4.829 1.00 0.00 H new ATOM 0 HA TYR A 11 -3.362 1.670 -6.418 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.168 0.426 -7.332 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -3.676 -0.333 -7.852 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.470 -0.656 -5.401 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.259 -2.640 -7.386 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.286 -2.815 -4.569 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.074 -4.794 -6.545 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.249 -5.780 -5.784 1.00 0.00 H new ATOM 193 N CYS A 12 -5.079 1.933 -4.554 1.00 0.00 N ATOM 194 CA CYS A 12 -5.825 2.194 -3.324 1.00 0.00 C ATOM 195 C CYS A 12 -7.232 1.617 -3.355 1.00 0.00 C ATOM 196 O CYS A 12 -7.940 1.704 -4.360 1.00 0.00 O ATOM 197 CB CYS A 12 -5.893 3.699 -3.060 1.00 0.00 C ATOM 198 SG CYS A 12 -4.343 4.410 -2.422 1.00 0.00 S ATOM 0 H CYS A 12 -5.201 2.635 -5.284 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.287 1.695 -2.517 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.160 4.208 -3.986 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.692 3.896 -2.346 1.00 0.00 H new ATOM 203 N SER A 13 -7.622 1.022 -2.234 1.00 0.00 N ATOM 204 CA SER A 13 -8.936 0.420 -2.081 1.00 0.00 C ATOM 205 C SER A 13 -9.346 0.416 -0.609 1.00 0.00 C ATOM 206 O SER A 13 -8.507 0.583 0.277 1.00 0.00 O ATOM 207 CB SER A 13 -8.936 -1.002 -2.643 1.00 0.00 C ATOM 208 OG SER A 13 -8.643 -0.997 -4.031 1.00 0.00 O ATOM 0 H SER A 13 -7.033 0.945 -1.405 1.00 0.00 H new ATOM 0 HA SER A 13 -9.661 1.011 -2.640 1.00 0.00 H new ATOM 0 HB2 SER A 13 -8.199 -1.607 -2.114 1.00 0.00 H new ATOM 0 HB3 SER A 13 -9.909 -1.464 -2.474 1.00 0.00 H new ATOM 0 HG SER A 13 -7.691 -1.185 -4.165 1.00 0.00 H new ATOM 214 N ASN A 14 -10.636 0.230 -0.360 1.00 0.00 N ATOM 215 CA ASN A 14 -11.167 0.205 1.002 1.00 0.00 C ATOM 216 C ASN A 14 -10.380 -0.779 1.856 1.00 0.00 C ATOM 217 O ASN A 14 -10.151 -0.553 3.044 1.00 0.00 O ATOM 218 CB ASN A 14 -12.640 -0.208 0.987 1.00 0.00 C ATOM 219 CG ASN A 14 -12.814 -1.708 0.828 1.00 0.00 C ATOM 220 OD1 ASN A 14 -12.268 -2.320 -0.097 1.00 0.00 O ATOM 221 ND2 ASN A 14 -13.567 -2.316 1.729 1.00 0.00 N ATOM 0 H ASN A 14 -11.339 0.093 -1.086 1.00 0.00 H new ATOM 0 HA ASN A 14 -11.075 1.205 1.425 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -13.115 0.115 1.913 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -13.151 0.304 0.171 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -13.714 -3.324 1.675 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -14.001 -1.777 2.478 1.00 0.00 H new ATOM 228 N THR A 15 -9.977 -1.873 1.231 1.00 0.00 N ATOM 229 CA THR A 15 -9.220 -2.915 1.897 1.00 0.00 C ATOM 230 C THR A 15 -8.376 -3.662 0.872 1.00 0.00 C ATOM 231 O THR A 15 -8.755 -3.746 -0.298 1.00 0.00 O ATOM 232 CB THR A 15 -10.156 -3.901 2.624 1.00 0.00 C ATOM 233 OG1 THR A 15 -11.157 -4.391 1.717 1.00 0.00 O ATOM 234 CG2 THR A 15 -10.830 -3.235 3.815 1.00 0.00 C ATOM 0 H THR A 15 -10.167 -2.062 0.247 1.00 0.00 H new ATOM 0 HA THR A 15 -8.572 -2.452 2.641 1.00 0.00 H new ATOM 0 HB THR A 15 -9.554 -4.734 2.986 1.00 0.00 H new ATOM 0 HG1 THR A 15 -11.746 -5.017 2.187 1.00 0.00 H new ATOM 0 HG21 THR A 15 -11.485 -3.952 4.310 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.071 -2.891 4.518 1.00 0.00 H new ATOM 0 HG23 THR A 15 -11.418 -2.384 3.471 1.00 0.00 H new ATOM 242 N CYS A 16 -7.232 -4.174 1.298 1.00 0.00 N ATOM 243 CA CYS A 16 -6.330 -4.886 0.401 1.00 0.00 C ATOM 244 C CYS A 16 -6.270 -6.371 0.724 1.00 0.00 C ATOM 245 O CYS A 16 -6.333 -6.768 1.889 1.00 0.00 O ATOM 246 CB CYS A 16 -4.931 -4.277 0.486 1.00 0.00 C ATOM 247 SG CYS A 16 -4.858 -2.542 -0.059 1.00 0.00 S ATOM 0 H CYS A 16 -6.904 -4.110 2.262 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.716 -4.783 -0.613 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.578 -4.341 1.515 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.248 -4.870 -0.123 1.00 0.00 H new ATOM 252 N SER A 17 -6.134 -7.186 -0.311 1.00 0.00 N ATOM 253 CA SER A 17 -6.044 -8.623 -0.139 1.00 0.00 C ATOM 254 C SER A 17 -4.844 -8.941 0.749 1.00 0.00 C ATOM 255 O SER A 17 -3.858 -8.207 0.739 1.00 0.00 O ATOM 256 CB SER A 17 -5.907 -9.306 -1.505 1.00 0.00 C ATOM 257 OG SER A 17 -6.125 -10.705 -1.415 1.00 0.00 O ATOM 0 H SER A 17 -6.084 -6.873 -1.280 1.00 0.00 H new ATOM 0 HA SER A 17 -6.950 -8.998 0.337 1.00 0.00 H new ATOM 0 HB2 SER A 17 -6.622 -8.870 -2.203 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.912 -9.118 -1.908 1.00 0.00 H new ATOM 0 HG SER A 17 -6.032 -11.108 -2.303 1.00 0.00 H new ATOM 263 N LYS A 18 -4.927 -10.013 1.523 1.00 0.00 N ATOM 264 CA LYS A 18 -3.833 -10.386 2.415 1.00 0.00 C ATOM 265 C LYS A 18 -2.512 -10.416 1.656 1.00 0.00 C ATOM 266 O LYS A 18 -1.473 -9.999 2.170 1.00 0.00 O ATOM 267 CB LYS A 18 -4.094 -11.746 3.066 1.00 0.00 C ATOM 268 CG LYS A 18 -5.385 -11.804 3.867 1.00 0.00 C ATOM 269 CD LYS A 18 -5.478 -10.669 4.879 1.00 0.00 C ATOM 270 CE LYS A 18 -4.282 -10.645 5.820 1.00 0.00 C ATOM 271 NZ LYS A 18 -4.377 -9.537 6.805 1.00 0.00 N ATOM 0 H LYS A 18 -5.733 -10.637 1.554 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.772 -9.634 3.202 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.124 -12.510 2.290 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.259 -11.991 3.722 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.236 -11.755 3.188 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.447 -12.760 4.387 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.543 -9.717 4.352 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.394 -10.775 5.460 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.216 -11.596 6.348 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.365 -10.538 5.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.544 -9.554 7.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.415 -8.628 6.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.239 -9.653 7.376 1.00 0.00 H new ATOM 285 N THR A 19 -2.564 -10.902 0.430 1.00 0.00 N ATOM 286 CA THR A 19 -1.383 -10.980 -0.414 1.00 0.00 C ATOM 287 C THR A 19 -0.745 -9.605 -0.582 1.00 0.00 C ATOM 288 O THR A 19 0.455 -9.485 -0.829 1.00 0.00 O ATOM 289 CB THR A 19 -1.742 -11.551 -1.796 1.00 0.00 C ATOM 290 OG1 THR A 19 -2.912 -10.891 -2.306 1.00 0.00 O ATOM 291 CG2 THR A 19 -1.995 -13.049 -1.718 1.00 0.00 C ATOM 0 H THR A 19 -3.417 -11.251 -0.007 1.00 0.00 H new ATOM 0 HA THR A 19 -0.669 -11.644 0.073 1.00 0.00 H new ATOM 0 HB THR A 19 -0.900 -11.377 -2.466 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.136 -11.257 -3.187 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.247 -13.428 -2.709 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.098 -13.551 -1.355 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.821 -13.243 -1.034 1.00 0.00 H new ATOM 299 N GLN A 20 -1.569 -8.576 -0.461 1.00 0.00 N ATOM 300 CA GLN A 20 -1.122 -7.199 -0.606 1.00 0.00 C ATOM 301 C GLN A 20 -0.962 -6.526 0.752 1.00 0.00 C ATOM 302 O GLN A 20 -1.848 -6.602 1.604 1.00 0.00 O ATOM 303 CB GLN A 20 -2.134 -6.419 -1.441 1.00 0.00 C ATOM 304 CG GLN A 20 -2.395 -7.023 -2.808 1.00 0.00 C ATOM 305 CD GLN A 20 -3.702 -6.546 -3.405 1.00 0.00 C ATOM 306 OE1 GLN A 20 -4.775 -6.781 -2.844 1.00 0.00 O ATOM 307 NE2 GLN A 20 -3.630 -5.861 -4.534 1.00 0.00 N ATOM 0 H GLN A 20 -2.564 -8.671 -0.260 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.152 -7.206 -1.103 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.075 -6.361 -0.894 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.776 -5.397 -1.568 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.576 -6.766 -3.479 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.410 -8.110 -2.726 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.723 -5.687 -4.968 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.481 -5.507 -4.971 1.00 0.00 H new ATOM 316 N ILE A 21 0.156 -5.845 0.940 1.00 0.00 N ATOM 317 CA ILE A 21 0.415 -5.133 2.182 1.00 0.00 C ATOM 318 C ILE A 21 -0.563 -3.970 2.321 1.00 0.00 C ATOM 319 O ILE A 21 -0.724 -3.185 1.387 1.00 0.00 O ATOM 320 CB ILE A 21 1.862 -4.589 2.219 1.00 0.00 C ATOM 321 CG1 ILE A 21 2.865 -5.740 2.078 1.00 0.00 C ATOM 322 CG2 ILE A 21 2.113 -3.807 3.505 1.00 0.00 C ATOM 323 CD1 ILE A 21 4.306 -5.289 1.949 1.00 0.00 C ATOM 0 H ILE A 21 0.901 -5.770 0.247 1.00 0.00 H new ATOM 0 HA ILE A 21 0.284 -5.832 3.008 1.00 0.00 H new ATOM 0 HB ILE A 21 1.997 -3.907 1.379 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.776 -6.394 2.945 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.601 -6.333 1.203 1.00 0.00 H new ATOM 0 HG21 ILE A 21 3.137 -3.434 3.510 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.420 -2.967 3.561 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.961 -4.461 4.364 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.953 -6.161 1.854 1.00 0.00 H new ATOM 0 HD12 ILE A 21 4.413 -4.660 1.065 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.590 -4.722 2.835 1.00 0.00 H new ATOM 335 N TRP A 22 -1.206 -3.858 3.477 1.00 0.00 N ATOM 336 CA TRP A 22 -2.157 -2.778 3.726 1.00 0.00 C ATOM 337 C TRP A 22 -1.414 -1.475 3.988 1.00 0.00 C ATOM 338 O TRP A 22 -1.623 -0.807 5.007 1.00 0.00 O ATOM 339 CB TRP A 22 -3.069 -3.114 4.907 1.00 0.00 C ATOM 340 CG TRP A 22 -4.066 -4.187 4.599 1.00 0.00 C ATOM 341 CD1 TRP A 22 -3.824 -5.383 3.992 1.00 0.00 C ATOM 342 CD2 TRP A 22 -5.471 -4.152 4.872 1.00 0.00 C ATOM 343 NE1 TRP A 22 -4.991 -6.099 3.882 1.00 0.00 N ATOM 344 CE2 TRP A 22 -6.016 -5.362 4.411 1.00 0.00 C ATOM 345 CE3 TRP A 22 -6.320 -3.213 5.464 1.00 0.00 C ATOM 346 CZ2 TRP A 22 -7.372 -5.660 4.525 1.00 0.00 C ATOM 347 CZ3 TRP A 22 -7.664 -3.508 5.574 1.00 0.00 C ATOM 348 CH2 TRP A 22 -8.179 -4.723 5.106 1.00 0.00 C ATOM 0 H TRP A 22 -1.087 -4.502 4.259 1.00 0.00 H new ATOM 0 HA TRP A 22 -2.779 -2.659 2.839 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -2.457 -3.429 5.752 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -3.599 -2.213 5.216 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.857 -5.718 3.648 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -5.079 -7.029 3.473 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -5.932 -2.274 5.829 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -7.771 -6.598 4.167 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -8.330 -2.789 6.029 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -9.235 -4.924 5.206 1.00 0.00 H new ATOM 359 N ALA A 23 -0.537 -1.125 3.067 1.00 0.00 N ATOM 360 CA ALA A 23 0.251 0.082 3.182 1.00 0.00 C ATOM 361 C ALA A 23 -0.605 1.318 2.949 1.00 0.00 C ATOM 362 O ALA A 23 -1.031 1.590 1.827 1.00 0.00 O ATOM 363 CB ALA A 23 1.407 0.038 2.195 1.00 0.00 C ATOM 0 H ALA A 23 -0.353 -1.668 2.223 1.00 0.00 H new ATOM 0 HA ALA A 23 0.650 0.141 4.195 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.998 0.950 2.286 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.037 -0.825 2.410 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.016 -0.042 1.181 1.00 0.00 H new ATOM 369 N THR A 24 -0.844 2.082 4.003 1.00 0.00 N ATOM 370 CA THR A 24 -1.628 3.293 3.881 1.00 0.00 C ATOM 371 C THR A 24 -0.725 4.443 3.458 1.00 0.00 C ATOM 372 O THR A 24 0.106 4.911 4.234 1.00 0.00 O ATOM 373 CB THR A 24 -2.330 3.636 5.205 1.00 0.00 C ATOM 374 OG1 THR A 24 -3.116 2.515 5.633 1.00 0.00 O ATOM 375 CG2 THR A 24 -3.223 4.861 5.052 1.00 0.00 C ATOM 0 H THR A 24 -0.507 1.884 4.945 1.00 0.00 H new ATOM 0 HA THR A 24 -2.396 3.132 3.125 1.00 0.00 H new ATOM 0 HB THR A 24 -1.568 3.862 5.951 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.539 2.096 4.855 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.707 5.080 6.004 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.619 5.716 4.747 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.983 4.665 4.296 1.00 0.00 H new ATOM 383 N SER A 25 -0.880 4.879 2.227 1.00 0.00 N ATOM 384 CA SER A 25 -0.077 5.960 1.693 1.00 0.00 C ATOM 385 C SER A 25 -0.719 7.314 1.990 1.00 0.00 C ATOM 386 O SER A 25 -1.946 7.441 2.001 1.00 0.00 O ATOM 387 CB SER A 25 0.105 5.760 0.195 1.00 0.00 C ATOM 388 OG SER A 25 -1.061 5.192 -0.376 1.00 0.00 O ATOM 0 H SER A 25 -1.561 4.498 1.571 1.00 0.00 H new ATOM 0 HA SER A 25 0.901 5.950 2.175 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.322 6.716 -0.282 1.00 0.00 H new ATOM 0 HB3 SER A 25 0.961 5.111 0.010 1.00 0.00 H new ATOM 0 HG SER A 25 -1.203 5.567 -1.270 1.00 0.00 H new ATOM 394 N HIS A 26 0.108 8.320 2.241 1.00 0.00 N ATOM 395 CA HIS A 26 -0.388 9.654 2.544 1.00 0.00 C ATOM 396 C HIS A 26 -1.418 10.092 1.510 1.00 0.00 C ATOM 397 O HIS A 26 -2.557 10.412 1.848 1.00 0.00 O ATOM 398 CB HIS A 26 0.761 10.663 2.579 1.00 0.00 C ATOM 399 CG HIS A 26 0.298 12.082 2.716 1.00 0.00 C ATOM 400 ND1 HIS A 26 -0.348 12.560 3.836 1.00 0.00 N ATOM 401 CD2 HIS A 26 0.370 13.125 1.856 1.00 0.00 C ATOM 402 CE1 HIS A 26 -0.654 13.831 3.659 1.00 0.00 C ATOM 403 NE2 HIS A 26 -0.229 14.198 2.466 1.00 0.00 N ATOM 0 H HIS A 26 1.125 8.237 2.241 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.861 9.620 3.526 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.422 10.422 3.411 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.349 10.566 1.666 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.816 13.114 0.872 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.165 14.463 4.370 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.329 15.129 2.062 1.00 0.00 H new ATOM 412 N GLY A 27 -1.010 10.104 0.251 1.00 0.00 N ATOM 413 CA GLY A 27 -1.898 10.507 -0.819 1.00 0.00 C ATOM 414 C GLY A 27 -2.879 9.418 -1.197 1.00 0.00 C ATOM 415 O GLY A 27 -3.140 9.193 -2.380 1.00 0.00 O ATOM 0 H GLY A 27 -0.072 9.840 -0.051 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.448 11.398 -0.515 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.308 10.780 -1.694 1.00 0.00 H new ATOM 419 N CYS A 28 -3.423 8.738 -0.201 1.00 0.00 N ATOM 420 CA CYS A 28 -4.376 7.668 -0.446 1.00 0.00 C ATOM 421 C CYS A 28 -5.640 7.870 0.377 1.00 0.00 C ATOM 422 O CYS A 28 -5.582 8.168 1.570 1.00 0.00 O ATOM 423 CB CYS A 28 -3.746 6.314 -0.128 1.00 0.00 C ATOM 424 SG CYS A 28 -4.805 4.880 -0.501 1.00 0.00 S ATOM 0 H CYS A 28 -3.221 8.908 0.784 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.649 7.689 -1.501 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.817 6.219 -0.690 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.483 6.290 0.929 1.00 0.00 H new ATOM 429 N LYS A 29 -6.775 7.710 -0.278 1.00 0.00 N ATOM 430 CA LYS A 29 -8.074 7.869 0.357 1.00 0.00 C ATOM 431 C LYS A 29 -8.283 6.801 1.424 1.00 0.00 C ATOM 432 O LYS A 29 -9.058 6.982 2.368 1.00 0.00 O ATOM 433 CB LYS A 29 -9.174 7.771 -0.703 1.00 0.00 C ATOM 434 CG LYS A 29 -10.578 7.962 -0.156 1.00 0.00 C ATOM 435 CD LYS A 29 -11.627 7.674 -1.216 1.00 0.00 C ATOM 436 CE LYS A 29 -13.031 7.982 -0.716 1.00 0.00 C ATOM 437 NZ LYS A 29 -13.372 7.218 0.512 1.00 0.00 N ATOM 0 H LYS A 29 -6.824 7.466 -1.267 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.116 8.847 0.837 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.990 8.520 -1.473 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.113 6.796 -1.186 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.731 7.303 0.698 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.694 8.984 0.205 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.419 8.269 -2.105 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.568 6.627 -1.512 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -13.116 9.049 -0.513 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.753 7.748 -1.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -14.382 7.341 0.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.171 6.209 0.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.802 7.568 1.308 1.00 0.00 H new ATOM 451 N MET A 30 -7.599 5.678 1.253 1.00 0.00 N ATOM 452 CA MET A 30 -7.706 4.556 2.176 1.00 0.00 C ATOM 453 C MET A 30 -6.389 3.786 2.199 1.00 0.00 C ATOM 454 O MET A 30 -5.316 4.390 2.220 1.00 0.00 O ATOM 455 CB MET A 30 -8.858 3.636 1.743 1.00 0.00 C ATOM 456 CG MET A 30 -10.204 4.342 1.648 1.00 0.00 C ATOM 457 SD MET A 30 -11.456 3.356 0.801 1.00 0.00 S ATOM 458 CE MET A 30 -10.812 3.343 -0.872 1.00 0.00 C ATOM 0 H MET A 30 -6.958 5.519 0.476 1.00 0.00 H new ATOM 0 HA MET A 30 -7.914 4.927 3.179 1.00 0.00 H new ATOM 0 HB2 MET A 30 -8.618 3.200 0.774 1.00 0.00 H new ATOM 0 HB3 MET A 30 -8.939 2.812 2.452 1.00 0.00 H new ATOM 0 HG2 MET A 30 -10.555 4.581 2.652 1.00 0.00 H new ATOM 0 HG3 MET A 30 -10.076 5.288 1.121 1.00 0.00 H new ATOM 0 HE1 MET A 30 -11.340 2.592 -1.459 1.00 0.00 H new ATOM 0 HE2 MET A 30 -10.955 4.324 -1.324 1.00 0.00 H new ATOM 0 HE3 MET A 30 -9.749 3.105 -0.851 1.00 0.00 H new ATOM 468 N TYR A 31 -6.465 2.461 2.171 1.00 0.00 N ATOM 469 CA TYR A 31 -5.268 1.637 2.164 1.00 0.00 C ATOM 470 C TYR A 31 -4.781 1.438 0.740 1.00 0.00 C ATOM 471 O TYR A 31 -5.589 1.266 -0.180 1.00 0.00 O ATOM 472 CB TYR A 31 -5.527 0.260 2.782 1.00 0.00 C ATOM 473 CG TYR A 31 -5.984 0.284 4.220 1.00 0.00 C ATOM 474 CD1 TYR A 31 -7.310 0.536 4.542 1.00 0.00 C ATOM 475 CD2 TYR A 31 -5.090 0.040 5.254 1.00 0.00 C ATOM 476 CE1 TYR A 31 -7.733 0.545 5.854 1.00 0.00 C ATOM 477 CE2 TYR A 31 -5.505 0.049 6.570 1.00 0.00 C ATOM 478 CZ TYR A 31 -6.826 0.301 6.866 1.00 0.00 C ATOM 479 OH TYR A 31 -7.245 0.306 8.177 1.00 0.00 O ATOM 0 H TYR A 31 -7.341 1.938 2.153 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.515 2.156 2.757 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.281 -0.254 2.185 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.612 -0.329 2.717 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.022 0.728 3.753 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.054 -0.160 5.025 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -8.769 0.742 6.089 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.797 -0.141 7.364 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.484 0.116 8.764 1.00 0.00 H new ATOM 489 N CYS A 32 -3.472 1.409 0.565 1.00 0.00 N ATOM 490 CA CYS A 32 -2.900 1.167 -0.741 1.00 0.00 C ATOM 491 C CYS A 32 -2.455 -0.281 -0.772 1.00 0.00 C ATOM 492 O CYS A 32 -1.938 -0.801 0.220 1.00 0.00 O ATOM 493 CB CYS A 32 -1.733 2.112 -1.043 1.00 0.00 C ATOM 494 SG CYS A 32 -1.462 2.379 -2.832 1.00 0.00 S ATOM 0 H CYS A 32 -2.790 1.550 1.310 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.644 1.360 -1.514 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.919 3.073 -0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.823 1.707 -0.601 1.00 0.00 H new ATOM 499 N CYS A 33 -2.696 -0.941 -1.881 1.00 0.00 N ATOM 500 CA CYS A 33 -2.370 -2.341 -2.017 1.00 0.00 C ATOM 501 C CYS A 33 -1.088 -2.519 -2.800 1.00 0.00 C ATOM 502 O CYS A 33 -0.908 -1.927 -3.864 1.00 0.00 O ATOM 503 CB CYS A 33 -3.515 -3.065 -2.727 1.00 0.00 C ATOM 504 SG CYS A 33 -5.165 -2.672 -2.060 1.00 0.00 S ATOM 0 H CYS A 33 -3.121 -0.525 -2.710 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.228 -2.765 -1.023 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.492 -2.809 -3.786 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.352 -4.140 -2.655 1.00 0.00 H new ATOM 509 N LEU A 34 -0.212 -3.343 -2.258 1.00 0.00 N ATOM 510 CA LEU A 34 1.066 -3.640 -2.869 1.00 0.00 C ATOM 511 C LEU A 34 1.386 -5.107 -2.641 1.00 0.00 C ATOM 512 O LEU A 34 1.259 -5.601 -1.521 1.00 0.00 O ATOM 513 CB LEU A 34 2.161 -2.754 -2.264 1.00 0.00 C ATOM 514 CG LEU A 34 2.050 -1.266 -2.598 1.00 0.00 C ATOM 515 CD1 LEU A 34 2.843 -0.426 -1.608 1.00 0.00 C ATOM 516 CD2 LEU A 34 2.544 -1.021 -4.010 1.00 0.00 C ATOM 0 H LEU A 34 -0.370 -3.828 -1.375 1.00 0.00 H new ATOM 0 HA LEU A 34 1.020 -3.438 -3.939 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.143 -2.870 -1.180 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.130 -3.116 -2.607 1.00 0.00 H new ATOM 0 HG LEU A 34 1.003 -0.971 -2.527 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.748 0.628 -1.867 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.457 -0.588 -0.602 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.893 -0.715 -1.645 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.463 0.040 -4.245 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.586 -1.332 -4.090 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.939 -1.595 -4.712 1.00 0.00 H new ATOM 528 N PRO A 35 1.785 -5.829 -3.693 1.00 0.00 N ATOM 529 CA PRO A 35 2.104 -7.249 -3.584 1.00 0.00 C ATOM 530 C PRO A 35 3.044 -7.523 -2.418 1.00 0.00 C ATOM 531 O PRO A 35 3.996 -6.777 -2.200 1.00 0.00 O ATOM 532 CB PRO A 35 2.794 -7.563 -4.914 1.00 0.00 C ATOM 533 CG PRO A 35 2.262 -6.554 -5.873 1.00 0.00 C ATOM 534 CD PRO A 35 1.952 -5.320 -5.067 1.00 0.00 C ATOM 0 HA PRO A 35 1.221 -7.860 -3.399 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.878 -7.488 -4.824 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.571 -8.577 -5.244 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.993 -6.335 -6.651 1.00 0.00 H new ATOM 0 HG3 PRO A 35 1.367 -6.927 -6.372 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.759 -4.590 -5.128 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.048 -4.826 -5.423 1.00 0.00 H new ATOM 542 N ALA A 36 2.784 -8.588 -1.675 1.00 0.00 N ATOM 543 CA ALA A 36 3.623 -8.946 -0.540 1.00 0.00 C ATOM 544 C ALA A 36 5.093 -8.935 -0.951 1.00 0.00 C ATOM 545 O ALA A 36 5.987 -8.757 -0.121 1.00 0.00 O ATOM 546 CB ALA A 36 3.226 -10.309 0.006 1.00 0.00 C ATOM 0 H ALA A 36 1.999 -9.219 -1.837 1.00 0.00 H new ATOM 0 HA ALA A 36 3.479 -8.209 0.250 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.863 -10.561 0.854 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.185 -10.282 0.329 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.345 -11.062 -0.773 1.00 0.00 H new ATOM 552 N SER A 37 5.326 -9.128 -2.242 1.00 0.00 N ATOM 553 CA SER A 37 6.672 -9.138 -2.793 1.00 0.00 C ATOM 554 C SER A 37 7.285 -7.738 -2.742 1.00 0.00 C ATOM 555 O SER A 37 8.486 -7.579 -2.511 1.00 0.00 O ATOM 556 CB SER A 37 6.638 -9.647 -4.238 1.00 0.00 C ATOM 557 OG SER A 37 7.941 -9.728 -4.793 1.00 0.00 O ATOM 0 H SER A 37 4.591 -9.281 -2.933 1.00 0.00 H new ATOM 0 HA SER A 37 7.290 -9.805 -2.193 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.167 -10.630 -4.267 1.00 0.00 H new ATOM 0 HB3 SER A 37 6.024 -8.981 -4.845 1.00 0.00 H new ATOM 0 HG SER A 37 7.884 -10.057 -5.714 1.00 0.00 H new ATOM 563 N TRP A 38 6.443 -6.733 -2.960 1.00 0.00 N ATOM 564 CA TRP A 38 6.867 -5.338 -2.947 1.00 0.00 C ATOM 565 C TRP A 38 7.815 -5.061 -1.792 1.00 0.00 C ATOM 566 O TRP A 38 7.614 -5.544 -0.676 1.00 0.00 O ATOM 567 CB TRP A 38 5.652 -4.423 -2.827 1.00 0.00 C ATOM 568 CG TRP A 38 6.001 -2.980 -2.624 1.00 0.00 C ATOM 569 CD1 TRP A 38 6.627 -2.148 -3.505 1.00 0.00 C ATOM 570 CD2 TRP A 38 5.751 -2.206 -1.448 1.00 0.00 C ATOM 571 NE1 TRP A 38 6.766 -0.897 -2.953 1.00 0.00 N ATOM 572 CE2 TRP A 38 6.234 -0.907 -1.689 1.00 0.00 C ATOM 573 CE3 TRP A 38 5.156 -2.485 -0.216 1.00 0.00 C ATOM 574 CZ2 TRP A 38 6.139 0.110 -0.741 1.00 0.00 C ATOM 575 CZ3 TRP A 38 5.063 -1.478 0.723 1.00 0.00 C ATOM 576 CH2 TRP A 38 5.550 -0.193 0.456 1.00 0.00 C ATOM 0 H TRP A 38 5.449 -6.863 -3.150 1.00 0.00 H new ATOM 0 HA TRP A 38 7.390 -5.141 -3.883 1.00 0.00 H new ATOM 0 HB2 TRP A 38 5.047 -4.518 -3.729 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.036 -4.759 -1.993 1.00 0.00 H new ATOM 0 HD1 TRP A 38 6.964 -2.431 -4.491 1.00 0.00 H new ATOM 0 HE1 TRP A 38 7.195 -0.092 -3.409 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.775 -3.472 -0.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 6.517 1.101 -0.944 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.607 -1.685 1.680 1.00 0.00 H new ATOM 0 HH2 TRP A 38 5.459 0.575 1.210 1.00 0.00 H new ATOM 587 N LYS A 39 8.838 -4.273 -2.060 1.00 0.00 N ATOM 588 CA LYS A 39 9.807 -3.922 -1.040 1.00 0.00 C ATOM 589 C LYS A 39 9.357 -2.686 -0.285 1.00 0.00 C ATOM 590 O LYS A 39 9.277 -1.589 -0.845 1.00 0.00 O ATOM 591 CB LYS A 39 11.191 -3.708 -1.661 1.00 0.00 C ATOM 592 CG LYS A 39 11.783 -4.968 -2.274 1.00 0.00 C ATOM 593 CD LYS A 39 11.950 -6.068 -1.234 1.00 0.00 C ATOM 594 CE LYS A 39 12.508 -7.345 -1.845 1.00 0.00 C ATOM 595 NZ LYS A 39 12.642 -8.428 -0.837 1.00 0.00 N ATOM 0 H LYS A 39 9.020 -3.863 -2.976 1.00 0.00 H new ATOM 0 HA LYS A 39 9.878 -4.748 -0.332 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.120 -2.938 -2.430 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.870 -3.333 -0.895 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.137 -5.321 -3.078 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.750 -4.737 -2.720 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.616 -5.722 -0.443 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.986 -6.278 -0.770 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.854 -7.678 -2.651 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.482 -7.140 -2.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.025 -9.281 -1.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.286 -8.120 -0.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.709 -8.642 -0.431 1.00 0.00 H new ATOM 609 N TRP A 40 9.060 -2.880 0.987 1.00 0.00 N ATOM 610 CA TRP A 40 8.614 -1.805 1.848 1.00 0.00 C ATOM 611 C TRP A 40 9.812 -0.965 2.305 1.00 0.00 C ATOM 612 O TRP A 40 10.608 -0.510 1.478 1.00 0.00 O ATOM 613 CB TRP A 40 7.844 -2.389 3.037 1.00 0.00 C ATOM 614 CG TRP A 40 7.305 -1.371 3.997 1.00 0.00 C ATOM 615 CD1 TRP A 40 6.906 -1.607 5.278 1.00 0.00 C ATOM 616 CD2 TRP A 40 7.120 0.037 3.772 1.00 0.00 C ATOM 617 NE1 TRP A 40 6.474 -0.444 5.860 1.00 0.00 N ATOM 618 CE2 TRP A 40 6.594 0.577 4.959 1.00 0.00 C ATOM 619 CE3 TRP A 40 7.345 0.895 2.687 1.00 0.00 C ATOM 620 CZ2 TRP A 40 6.287 1.926 5.093 1.00 0.00 C ATOM 621 CZ3 TRP A 40 7.040 2.235 2.824 1.00 0.00 C ATOM 622 CH2 TRP A 40 6.516 2.739 4.018 1.00 0.00 C ATOM 0 H TRP A 40 9.122 -3.787 1.450 1.00 0.00 H new ATOM 0 HA TRP A 40 7.942 -1.146 1.299 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.014 -2.985 2.657 1.00 0.00 H new ATOM 0 HB3 TRP A 40 8.502 -3.068 3.580 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.927 -2.571 5.764 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.120 -0.355 6.812 1.00 0.00 H new ATOM 0 HE3 TRP A 40 7.750 0.515 1.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 5.882 2.318 6.014 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 7.209 2.905 1.994 1.00 0.00 H new ATOM 0 HH2 TRP A 40 6.287 3.792 4.093 1.00 0.00 H new ATOM 633 N LYS A 41 9.946 -0.767 3.610 1.00 0.00 N ATOM 634 CA LYS A 41 11.053 0.005 4.155 1.00 0.00 C ATOM 635 C LYS A 41 12.332 -0.824 4.141 1.00 0.00 C ATOM 636 O LYS A 41 12.242 -2.051 3.922 1.00 0.00 O ATOM 637 CB LYS A 41 10.735 0.463 5.582 1.00 0.00 C ATOM 638 CG LYS A 41 9.645 1.521 5.657 1.00 0.00 C ATOM 639 CD LYS A 41 9.156 1.748 7.085 1.00 0.00 C ATOM 640 CE LYS A 41 10.260 2.280 7.993 1.00 0.00 C ATOM 641 NZ LYS A 41 11.282 1.245 8.314 1.00 0.00 N ATOM 642 OXT LYS A 41 13.417 -0.251 4.355 1.00 0.00 O ATOM 0 H LYS A 41 9.301 -1.131 4.311 1.00 0.00 H new ATOM 0 HA LYS A 41 11.200 0.887 3.532 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.431 -0.402 6.172 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.643 0.857 6.038 1.00 0.00 H new ATOM 0 HG2 LYS A 41 10.024 2.459 5.251 1.00 0.00 H new ATOM 0 HG3 LYS A 41 8.805 1.219 5.031 1.00 0.00 H new ATOM 0 HD2 LYS A 41 8.325 2.453 7.075 1.00 0.00 H new ATOM 0 HD3 LYS A 41 8.774 0.811 7.490 1.00 0.00 H new ATOM 0 HE2 LYS A 41 10.746 3.128 7.511 1.00 0.00 H new ATOM 0 HE3 LYS A 41 9.818 2.649 8.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 11.450 1.229 9.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 10.941 0.313 8.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 12.170 1.469 7.821 1.00 0.00 H new TER 656 LYS A 41