USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 320 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 23 ASN : amide:sc= 1.2 K(o=1.2,f=-5.7!) USER MOD Set 1.2: A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ -165:sc=-0.00279 (180deg=-0.18) USER MOD Single : A 1 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0186) USER MOD Single : A 2 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00657) USER MOD Single : A 4 CYS SG : rot 180:sc= -0.0812 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0.0861 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 71:sc= 0.106 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -24.083 -6.139 1.714 1.00 0.00 N ATOM 2 CA LYS A 1 -23.377 -6.586 2.950 1.00 0.00 C ATOM 3 C LYS A 1 -21.858 -6.398 2.788 1.00 0.00 C ATOM 4 O LYS A 1 -21.176 -7.273 2.249 1.00 0.00 O ATOM 5 CB LYS A 1 -23.732 -8.052 3.320 1.00 0.00 C ATOM 6 CG LYS A 1 -25.218 -8.305 3.660 1.00 0.00 C ATOM 7 CD LYS A 1 -25.653 -7.821 5.057 1.00 0.00 C ATOM 8 CE LYS A 1 -25.155 -8.714 6.207 1.00 0.00 C ATOM 9 NZ LYS A 1 -25.845 -10.034 6.236 1.00 0.00 N ATOM 0 H1 LYS A 1 -25.097 -6.027 1.915 1.00 0.00 H new ATOM 0 H2 LYS A 1 -23.690 -5.229 1.400 1.00 0.00 H new ATOM 0 H3 LYS A 1 -23.954 -6.849 0.965 1.00 0.00 H new ATOM 0 HA LYS A 1 -23.717 -5.964 3.778 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -23.452 -8.698 2.488 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -23.125 -8.351 4.174 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -25.837 -7.811 2.911 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -25.417 -9.374 3.583 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -25.284 -6.807 5.211 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -26.741 -7.773 5.092 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -24.081 -8.870 6.104 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -25.314 -8.202 7.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -25.539 -10.567 7.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -26.874 -9.887 6.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -25.604 -10.570 5.378 1.00 0.00 H new ATOM 25 N LYS A 2 -21.319 -5.250 3.227 1.00 0.00 N ATOM 26 CA LYS A 2 -19.880 -4.894 3.214 1.00 0.00 C ATOM 27 C LYS A 2 -19.478 -4.139 4.488 1.00 0.00 C ATOM 28 O LYS A 2 -20.259 -3.346 5.015 1.00 0.00 O ATOM 29 CB LYS A 2 -19.563 -4.011 1.983 1.00 0.00 C ATOM 30 CG LYS A 2 -19.305 -4.764 0.668 1.00 0.00 C ATOM 31 CD LYS A 2 -18.028 -5.624 0.723 1.00 0.00 C ATOM 32 CE LYS A 2 -17.524 -6.030 -0.670 1.00 0.00 C ATOM 33 NZ LYS A 2 -16.880 -4.894 -1.386 1.00 0.00 N ATOM 0 H LYS A 2 -21.896 -4.506 3.620 1.00 0.00 H new ATOM 0 HA LYS A 2 -19.311 -5.822 3.165 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -20.395 -3.324 1.829 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -18.686 -3.405 2.211 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -20.160 -5.402 0.444 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -19.221 -4.046 -0.148 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -17.245 -5.071 1.241 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -18.225 -6.522 1.309 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -16.810 -6.848 -0.573 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -18.359 -6.405 -1.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -16.495 -5.228 -2.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -17.585 -4.150 -1.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -16.109 -4.509 -0.804 1.00 0.00 H new ATOM 47 N VAL A 3 -18.239 -4.352 4.941 1.00 0.00 N ATOM 48 CA VAL A 3 -17.614 -3.632 6.074 1.00 0.00 C ATOM 49 C VAL A 3 -16.806 -2.412 5.600 1.00 0.00 C ATOM 50 O VAL A 3 -16.741 -1.398 6.298 1.00 0.00 O ATOM 51 CB VAL A 3 -16.733 -4.593 6.909 1.00 0.00 C ATOM 52 CG1 VAL A 3 -16.143 -3.920 8.156 1.00 0.00 C ATOM 53 CG2 VAL A 3 -17.541 -5.806 7.397 1.00 0.00 C ATOM 0 H VAL A 3 -17.620 -5.047 4.524 1.00 0.00 H new ATOM 0 HA VAL A 3 -18.416 -3.258 6.711 1.00 0.00 H new ATOM 0 HB VAL A 3 -15.928 -4.899 6.240 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -15.534 -4.639 8.704 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -15.523 -3.075 7.855 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -16.952 -3.567 8.796 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -16.895 -6.462 7.980 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -18.369 -5.465 8.019 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -17.933 -6.352 6.538 1.00 0.00 H new ATOM 63 N CYS A 4 -16.228 -2.481 4.397 1.00 0.00 N ATOM 64 CA CYS A 4 -15.454 -1.415 3.749 1.00 0.00 C ATOM 65 C CYS A 4 -15.643 -1.418 2.217 1.00 0.00 C ATOM 66 O CYS A 4 -16.027 -2.431 1.626 1.00 0.00 O ATOM 67 CB CYS A 4 -13.976 -1.606 4.130 1.00 0.00 C ATOM 68 SG CYS A 4 -12.853 -0.254 3.680 1.00 0.00 S ATOM 0 H CYS A 4 -16.289 -3.320 3.821 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.809 -0.444 4.095 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -13.917 -1.757 5.208 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -13.616 -2.521 3.660 1.00 0.00 H new ATOM 0 HG CYS A 4 -11.646 -0.548 4.062 1.00 0.00 H new ATOM 73 N ALA A 5 -15.347 -0.287 1.568 1.00 0.00 N ATOM 74 CA ALA A 5 -15.424 -0.116 0.112 1.00 0.00 C ATOM 75 C ALA A 5 -14.247 -0.754 -0.657 1.00 0.00 C ATOM 76 O ALA A 5 -14.402 -1.132 -1.821 1.00 0.00 O ATOM 77 CB ALA A 5 -15.513 1.388 -0.180 1.00 0.00 C ATOM 0 H ALA A 5 -15.039 0.556 2.052 1.00 0.00 H new ATOM 0 HA ALA A 5 -16.310 -0.643 -0.243 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -15.572 1.547 -1.257 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -16.403 1.799 0.296 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -14.628 1.888 0.213 1.00 0.00 H new ATOM 83 N CYS A 6 -13.075 -0.887 -0.024 1.00 0.00 N ATOM 84 CA CYS A 6 -11.876 -1.490 -0.585 1.00 0.00 C ATOM 85 C CYS A 6 -12.026 -3.002 -0.873 1.00 0.00 C ATOM 86 O CYS A 6 -12.887 -3.670 -0.285 1.00 0.00 O ATOM 87 CB CYS A 6 -10.733 -1.220 0.405 1.00 0.00 C ATOM 88 SG CYS A 6 -10.046 0.459 0.324 1.00 0.00 S ATOM 0 H CYS A 6 -12.938 -0.561 0.933 1.00 0.00 H new ATOM 0 HA CYS A 6 -11.672 -1.043 -1.558 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -11.095 -1.402 1.417 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.932 -1.936 0.220 1.00 0.00 H new ATOM 93 N PRO A 7 -11.179 -3.568 -1.756 1.00 0.00 N ATOM 94 CA PRO A 7 -11.220 -4.984 -2.102 1.00 0.00 C ATOM 95 C PRO A 7 -10.622 -5.848 -0.982 1.00 0.00 C ATOM 96 O PRO A 7 -9.590 -5.513 -0.395 1.00 0.00 O ATOM 97 CB PRO A 7 -10.425 -5.095 -3.405 1.00 0.00 C ATOM 98 CG PRO A 7 -9.407 -3.958 -3.324 1.00 0.00 C ATOM 99 CD PRO A 7 -10.101 -2.895 -2.473 1.00 0.00 C ATOM 0 HA PRO A 7 -12.239 -5.349 -2.227 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.933 -6.064 -3.490 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.072 -4.989 -4.276 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.475 -4.289 -2.866 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.157 -3.576 -4.314 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.399 -2.439 -1.776 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.494 -2.094 -3.099 1.00 0.00 H new ATOM 107 N LYS A 8 -11.251 -6.999 -0.716 1.00 0.00 N ATOM 108 CA LYS A 8 -10.840 -7.985 0.300 1.00 0.00 C ATOM 109 C LYS A 8 -9.622 -8.846 -0.070 1.00 0.00 C ATOM 110 O LYS A 8 -9.188 -9.688 0.719 1.00 0.00 O ATOM 111 CB LYS A 8 -12.057 -8.852 0.667 1.00 0.00 C ATOM 112 CG LYS A 8 -12.645 -9.652 -0.511 1.00 0.00 C ATOM 113 CD LYS A 8 -13.515 -10.834 -0.054 1.00 0.00 C ATOM 114 CE LYS A 8 -14.707 -10.399 0.810 1.00 0.00 C ATOM 115 NZ LYS A 8 -15.526 -11.566 1.230 1.00 0.00 N ATOM 0 H LYS A 8 -12.092 -7.283 -1.219 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.494 -7.417 1.163 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.768 -9.548 1.455 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.835 -8.209 1.079 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.243 -8.986 -1.134 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.831 -10.025 -1.133 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.883 -11.368 -0.930 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.900 -11.535 0.511 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.345 -9.870 1.692 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.328 -9.699 0.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.323 -11.239 1.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.890 -12.056 0.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.938 -12.221 1.784 1.00 0.00 H new ATOM 129 N ILE A 9 -9.085 -8.652 -1.273 1.00 0.00 N ATOM 130 CA ILE A 9 -7.953 -9.399 -1.835 1.00 0.00 C ATOM 131 C ILE A 9 -6.678 -9.094 -1.029 1.00 0.00 C ATOM 132 O ILE A 9 -6.413 -7.950 -0.650 1.00 0.00 O ATOM 133 CB ILE A 9 -7.721 -9.080 -3.334 1.00 0.00 C ATOM 134 CG1 ILE A 9 -9.018 -8.954 -4.176 1.00 0.00 C ATOM 135 CG2 ILE A 9 -6.831 -10.169 -3.966 1.00 0.00 C ATOM 136 CD1 ILE A 9 -8.802 -8.270 -5.533 1.00 0.00 C ATOM 0 H ILE A 9 -9.439 -7.941 -1.913 1.00 0.00 H new ATOM 0 HA ILE A 9 -8.194 -10.460 -1.765 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.240 -8.102 -3.351 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.433 -9.948 -4.341 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.758 -8.390 -3.607 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.670 -9.941 -5.020 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.871 -10.199 -3.451 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.322 -11.138 -3.875 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.750 -8.216 -6.068 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -8.416 -7.263 -5.375 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.086 -8.845 -6.120 1.00 0.00 H new ATOM 148 N LEU A 10 -5.869 -10.125 -0.816 1.00 0.00 N ATOM 149 CA LEU A 10 -4.559 -10.075 -0.163 1.00 0.00 C ATOM 150 C LEU A 10 -3.459 -9.805 -1.205 1.00 0.00 C ATOM 151 O LEU A 10 -2.775 -10.731 -1.651 1.00 0.00 O ATOM 152 CB LEU A 10 -4.329 -11.400 0.599 1.00 0.00 C ATOM 153 CG LEU A 10 -5.217 -11.575 1.846 1.00 0.00 C ATOM 154 CD1 LEU A 10 -5.214 -13.040 2.287 1.00 0.00 C ATOM 155 CD2 LEU A 10 -4.716 -10.726 3.016 1.00 0.00 C ATOM 0 H LEU A 10 -6.119 -11.070 -1.108 1.00 0.00 H new ATOM 0 HA LEU A 10 -4.524 -9.257 0.557 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.509 -12.233 -0.081 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.283 -11.455 0.901 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.223 -11.254 1.575 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.844 -13.156 3.169 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.600 -13.663 1.481 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.195 -13.346 2.526 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.366 -10.875 3.878 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.699 -11.024 3.273 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.725 -9.674 2.732 1.00 0.00 H new ATOM 167 N LYS A 11 -3.285 -8.536 -1.606 1.00 0.00 N ATOM 168 CA LYS A 11 -2.227 -8.103 -2.541 1.00 0.00 C ATOM 169 C LYS A 11 -1.426 -6.936 -1.947 1.00 0.00 C ATOM 170 O LYS A 11 -1.545 -5.813 -2.443 1.00 0.00 O ATOM 171 CB LYS A 11 -2.840 -7.780 -3.918 1.00 0.00 C ATOM 172 CG LYS A 11 -3.191 -9.041 -4.724 1.00 0.00 C ATOM 173 CD LYS A 11 -3.944 -8.718 -6.026 1.00 0.00 C ATOM 174 CE LYS A 11 -3.117 -7.944 -7.066 1.00 0.00 C ATOM 175 NZ LYS A 11 -2.051 -8.778 -7.683 1.00 0.00 N ATOM 0 H LYS A 11 -3.880 -7.771 -1.288 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.516 -8.915 -2.693 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.740 -7.181 -3.779 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.138 -7.173 -4.490 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.275 -9.582 -4.962 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.802 -9.703 -4.110 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.286 -9.651 -6.474 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.833 -8.137 -5.782 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.779 -7.571 -7.847 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.664 -7.074 -6.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.523 -8.210 -8.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.401 -9.114 -6.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.482 -9.595 -8.161 1.00 0.00 H new ATOM 189 N PRO A 12 -0.634 -7.166 -0.881 1.00 0.00 N ATOM 190 CA PRO A 12 0.051 -6.100 -0.156 1.00 0.00 C ATOM 191 C PRO A 12 1.094 -5.383 -1.018 1.00 0.00 C ATOM 192 O PRO A 12 1.503 -5.862 -2.077 1.00 0.00 O ATOM 193 CB PRO A 12 0.651 -6.757 1.092 1.00 0.00 C ATOM 194 CG PRO A 12 0.828 -8.212 0.681 1.00 0.00 C ATOM 195 CD PRO A 12 -0.340 -8.456 -0.272 1.00 0.00 C ATOM 0 HA PRO A 12 -0.642 -5.307 0.126 1.00 0.00 H new ATOM 0 HB2 PRO A 12 1.601 -6.300 1.368 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.011 -6.661 1.953 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.788 -8.377 0.191 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.791 -8.880 1.542 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.078 -9.195 -1.029 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.207 -8.842 0.264 1.00 0.00 H new ATOM 203 N VAL A 13 1.506 -4.204 -0.560 1.00 0.00 N ATOM 204 CA VAL A 13 2.360 -3.247 -1.284 1.00 0.00 C ATOM 205 C VAL A 13 3.292 -2.518 -0.319 1.00 0.00 C ATOM 206 O VAL A 13 2.964 -2.367 0.859 1.00 0.00 O ATOM 207 CB VAL A 13 1.511 -2.209 -2.054 1.00 0.00 C ATOM 208 CG1 VAL A 13 0.606 -2.862 -3.106 1.00 0.00 C ATOM 209 CG2 VAL A 13 0.638 -1.346 -1.130 1.00 0.00 C ATOM 0 H VAL A 13 1.246 -3.868 0.367 1.00 0.00 H new ATOM 0 HA VAL A 13 2.953 -3.817 -1.999 1.00 0.00 H new ATOM 0 HB VAL A 13 2.240 -1.568 -2.549 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.030 -2.092 -3.619 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.219 -3.400 -3.830 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.075 -3.559 -2.618 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.066 -0.637 -1.728 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.046 -1.986 -0.573 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.274 -0.802 -0.432 1.00 0.00 H new ATOM 219 N CYS A 14 4.408 -1.996 -0.828 1.00 0.00 N ATOM 220 CA CYS A 14 5.303 -1.106 -0.092 1.00 0.00 C ATOM 221 C CYS A 14 5.047 0.345 -0.522 1.00 0.00 C ATOM 222 O CYS A 14 5.336 0.700 -1.664 1.00 0.00 O ATOM 223 CB CYS A 14 6.759 -1.516 -0.347 1.00 0.00 C ATOM 224 SG CYS A 14 7.917 -0.834 0.868 1.00 0.00 S ATOM 0 H CYS A 14 4.720 -2.184 -1.781 1.00 0.00 H new ATOM 0 HA CYS A 14 5.112 -1.184 0.978 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.830 -2.604 -0.336 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.053 -1.187 -1.344 1.00 0.00 H new ATOM 229 N GLY A 15 4.475 1.186 0.345 1.00 0.00 N ATOM 230 CA GLY A 15 4.312 2.626 0.075 1.00 0.00 C ATOM 231 C GLY A 15 5.629 3.405 0.176 1.00 0.00 C ATOM 232 O GLY A 15 6.560 2.966 0.856 1.00 0.00 O ATOM 0 H GLY A 15 4.112 0.893 1.252 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.893 2.758 -0.923 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.594 3.044 0.780 1.00 0.00 H new ATOM 236 N SER A 16 5.727 4.586 -0.455 1.00 0.00 N ATOM 237 CA SER A 16 6.988 5.362 -0.475 1.00 0.00 C ATOM 238 C SER A 16 7.389 5.983 0.879 1.00 0.00 C ATOM 239 O SER A 16 8.531 6.415 1.046 1.00 0.00 O ATOM 240 CB SER A 16 6.990 6.410 -1.595 1.00 0.00 C ATOM 241 OG SER A 16 6.094 7.469 -1.320 1.00 0.00 O ATOM 0 H SER A 16 4.956 5.027 -0.957 1.00 0.00 H new ATOM 0 HA SER A 16 7.763 4.625 -0.686 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.997 6.808 -1.720 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.716 5.936 -2.538 1.00 0.00 H new ATOM 0 HG SER A 16 6.122 8.119 -2.053 1.00 0.00 H new ATOM 247 N ASP A 17 6.506 5.940 1.885 1.00 0.00 N ATOM 248 CA ASP A 17 6.821 6.168 3.308 1.00 0.00 C ATOM 249 C ASP A 17 7.776 5.103 3.907 1.00 0.00 C ATOM 250 O ASP A 17 8.349 5.312 4.978 1.00 0.00 O ATOM 251 CB ASP A 17 5.498 6.209 4.098 1.00 0.00 C ATOM 252 CG ASP A 17 5.681 6.605 5.579 1.00 0.00 C ATOM 253 OD1 ASP A 17 6.111 7.753 5.847 1.00 0.00 O ATOM 254 OD2 ASP A 17 5.351 5.789 6.477 1.00 0.00 O ATOM 0 H ASP A 17 5.518 5.739 1.729 1.00 0.00 H new ATOM 0 HA ASP A 17 7.352 7.117 3.385 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.820 6.917 3.621 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.023 5.229 4.047 1.00 0.00 H new ATOM 259 N GLY A 18 7.973 3.967 3.221 1.00 0.00 N ATOM 260 CA GLY A 18 8.802 2.839 3.666 1.00 0.00 C ATOM 261 C GLY A 18 8.039 1.783 4.480 1.00 0.00 C ATOM 262 O GLY A 18 8.660 1.016 5.222 1.00 0.00 O ATOM 0 H GLY A 18 7.544 3.804 2.310 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.244 2.360 2.792 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.625 3.222 4.269 1.00 0.00 H new ATOM 266 N ARG A 19 6.703 1.753 4.371 1.00 0.00 N ATOM 267 CA ARG A 19 5.778 0.902 5.143 1.00 0.00 C ATOM 268 C ARG A 19 4.975 -0.031 4.233 1.00 0.00 C ATOM 269 O ARG A 19 4.801 0.240 3.045 1.00 0.00 O ATOM 270 CB ARG A 19 4.860 1.820 5.971 1.00 0.00 C ATOM 271 CG ARG A 19 4.226 1.159 7.209 1.00 0.00 C ATOM 272 CD ARG A 19 3.402 2.160 8.036 1.00 0.00 C ATOM 273 NE ARG A 19 4.216 3.300 8.506 1.00 0.00 N ATOM 274 CZ ARG A 19 5.000 3.361 9.565 1.00 0.00 C ATOM 275 NH1 ARG A 19 5.110 2.377 10.415 1.00 0.00 N ATOM 276 NH2 ARG A 19 5.706 4.433 9.782 1.00 0.00 N ATOM 0 H ARG A 19 6.210 2.352 3.708 1.00 0.00 H new ATOM 0 HA ARG A 19 6.346 0.254 5.810 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.435 2.687 6.295 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.063 2.189 5.326 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.586 0.336 6.893 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.010 0.731 7.834 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.574 2.532 7.433 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.967 1.648 8.894 1.00 0.00 H new ATOM 0 HE ARG A 19 4.165 4.147 7.940 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.578 1.519 10.273 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.728 2.466 11.221 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.651 5.220 9.135 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.314 4.486 10.599 1.00 0.00 H new ATOM 290 N THR A 20 4.432 -1.093 4.820 1.00 0.00 N ATOM 291 CA THR A 20 3.635 -2.128 4.141 1.00 0.00 C ATOM 292 C THR A 20 2.208 -2.145 4.675 1.00 0.00 C ATOM 293 O THR A 20 1.992 -2.186 5.890 1.00 0.00 O ATOM 294 CB THR A 20 4.275 -3.520 4.300 1.00 0.00 C ATOM 295 OG1 THR A 20 5.567 -3.528 3.730 1.00 0.00 O ATOM 296 CG2 THR A 20 3.493 -4.637 3.606 1.00 0.00 C ATOM 0 H THR A 20 4.535 -1.270 5.819 1.00 0.00 H new ATOM 0 HA THR A 20 3.611 -1.882 3.079 1.00 0.00 H new ATOM 0 HB THR A 20 4.288 -3.708 5.374 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.966 -4.416 3.837 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.003 -5.588 3.760 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.488 -4.692 4.024 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.431 -4.428 2.538 1.00 0.00 H new ATOM 304 N TYR A 21 1.235 -2.149 3.763 1.00 0.00 N ATOM 305 CA TYR A 21 -0.192 -2.273 4.043 1.00 0.00 C ATOM 306 C TYR A 21 -0.810 -3.444 3.249 1.00 0.00 C ATOM 307 O TYR A 21 -0.162 -4.011 2.366 1.00 0.00 O ATOM 308 CB TYR A 21 -0.878 -0.944 3.717 1.00 0.00 C ATOM 309 CG TYR A 21 -0.199 0.334 4.190 1.00 0.00 C ATOM 310 CD1 TYR A 21 0.750 0.975 3.367 1.00 0.00 C ATOM 311 CD2 TYR A 21 -0.557 0.913 5.425 1.00 0.00 C ATOM 312 CE1 TYR A 21 1.332 2.194 3.766 1.00 0.00 C ATOM 313 CE2 TYR A 21 0.023 2.133 5.827 1.00 0.00 C ATOM 314 CZ TYR A 21 0.961 2.781 4.996 1.00 0.00 C ATOM 315 OH TYR A 21 1.500 3.969 5.385 1.00 0.00 O ATOM 0 H TYR A 21 1.431 -2.062 2.766 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.341 -2.497 5.099 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.994 -0.882 2.635 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.881 -0.970 4.144 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.032 0.528 2.425 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.276 0.421 6.063 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.060 2.679 3.133 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.252 2.573 6.774 1.00 0.00 H new ATOM 0 HH TYR A 21 1.132 4.226 6.256 1.00 0.00 H new ATOM 325 N ALA A 22 -2.061 -3.820 3.547 1.00 0.00 N ATOM 326 CA ALA A 22 -2.662 -5.087 3.092 1.00 0.00 C ATOM 327 C ALA A 22 -3.000 -5.141 1.586 1.00 0.00 C ATOM 328 O ALA A 22 -3.115 -6.224 1.006 1.00 0.00 O ATOM 329 CB ALA A 22 -3.921 -5.338 3.934 1.00 0.00 C ATOM 0 H ALA A 22 -2.691 -3.252 4.114 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.915 -5.869 3.232 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.389 -6.271 3.620 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.647 -5.406 4.987 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.622 -4.515 3.794 1.00 0.00 H new ATOM 335 N ASN A 23 -3.149 -3.978 0.947 1.00 0.00 N ATOM 336 CA ASN A 23 -3.354 -3.782 -0.490 1.00 0.00 C ATOM 337 C ASN A 23 -3.008 -2.334 -0.873 1.00 0.00 C ATOM 338 O ASN A 23 -2.592 -1.539 -0.027 1.00 0.00 O ATOM 339 CB ASN A 23 -4.817 -4.103 -0.853 1.00 0.00 C ATOM 340 CG ASN A 23 -5.031 -4.677 -2.247 1.00 0.00 C ATOM 341 OD1 ASN A 23 -4.537 -4.181 -3.245 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.816 -5.718 -2.373 1.00 0.00 N ATOM 0 H ASN A 23 -3.128 -3.092 1.452 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.700 -4.454 -1.046 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.208 -4.811 -0.123 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.406 -3.191 -0.759 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.007 -6.104 -3.298 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.236 -6.143 -1.546 1.00 0.00 H new ATOM 349 N SER A 24 -3.247 -1.960 -2.126 1.00 0.00 N ATOM 350 CA SER A 24 -3.097 -0.581 -2.582 1.00 0.00 C ATOM 351 C SER A 24 -4.186 0.373 -2.082 1.00 0.00 C ATOM 352 O SER A 24 -3.876 1.500 -1.703 1.00 0.00 O ATOM 353 CB SER A 24 -2.974 -0.524 -4.108 1.00 0.00 C ATOM 354 OG SER A 24 -4.157 -1.023 -4.715 1.00 0.00 O ATOM 0 H SER A 24 -3.551 -2.605 -2.855 1.00 0.00 H new ATOM 0 HA SER A 24 -2.172 -0.222 -2.131 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.798 0.503 -4.428 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.115 -1.111 -4.433 1.00 0.00 H new ATOM 0 HG SER A 24 -4.068 -0.980 -5.690 1.00 0.00 H new ATOM 360 N CYS A 25 -5.443 -0.076 -2.010 1.00 0.00 N ATOM 361 CA CYS A 25 -6.615 0.709 -1.585 1.00 0.00 C ATOM 362 C CYS A 25 -6.493 1.296 -0.170 1.00 0.00 C ATOM 363 O CYS A 25 -6.849 2.441 0.110 1.00 0.00 O ATOM 364 CB CYS A 25 -7.825 -0.222 -1.636 1.00 0.00 C ATOM 365 SG CYS A 25 -9.427 0.624 -1.614 1.00 0.00 S ATOM 0 H CYS A 25 -5.686 -1.036 -2.256 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.708 1.562 -2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.762 -0.830 -2.539 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.778 -0.905 -0.788 1.00 0.00 H new ATOM 370 N ILE A 26 -5.969 0.470 0.728 1.00 0.00 N ATOM 371 CA ILE A 26 -5.658 0.842 2.120 1.00 0.00 C ATOM 372 C ILE A 26 -4.439 1.769 2.204 1.00 0.00 C ATOM 373 O ILE A 26 -4.461 2.780 2.903 1.00 0.00 O ATOM 374 CB ILE A 26 -5.503 -0.414 3.010 1.00 0.00 C ATOM 375 CG1 ILE A 26 -5.605 -0.102 4.519 1.00 0.00 C ATOM 376 CG2 ILE A 26 -4.282 -1.270 2.699 1.00 0.00 C ATOM 377 CD1 ILE A 26 -7.014 0.329 4.950 1.00 0.00 C ATOM 0 H ILE A 26 -5.740 -0.500 0.513 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.503 1.410 2.508 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.364 -1.026 2.742 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.312 -0.985 5.087 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.897 0.688 4.769 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.257 -2.127 3.373 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.336 -1.620 1.668 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.378 -0.676 2.833 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.020 0.534 6.021 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.301 1.229 4.407 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.722 -0.470 4.729 1.00 0.00 H new ATOM 389 N ALA A 27 -3.392 1.447 1.444 1.00 0.00 N ATOM 390 CA ALA A 27 -2.156 2.235 1.362 1.00 0.00 C ATOM 391 C ALA A 27 -2.422 3.687 0.916 1.00 0.00 C ATOM 392 O ALA A 27 -1.994 4.633 1.582 1.00 0.00 O ATOM 393 CB ALA A 27 -1.155 1.530 0.437 1.00 0.00 C ATOM 0 H ALA A 27 -3.376 0.614 0.855 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.724 2.300 2.360 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.238 2.117 0.378 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -0.927 0.541 0.834 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.587 1.431 -0.559 1.00 0.00 H new ATOM 399 N ARG A 28 -3.185 3.878 -0.172 1.00 0.00 N ATOM 400 CA ARG A 28 -3.555 5.201 -0.716 1.00 0.00 C ATOM 401 C ARG A 28 -4.360 6.082 0.241 1.00 0.00 C ATOM 402 O ARG A 28 -4.289 7.305 0.150 1.00 0.00 O ATOM 403 CB ARG A 28 -4.266 5.055 -2.070 1.00 0.00 C ATOM 404 CG ARG A 28 -5.635 4.356 -2.008 1.00 0.00 C ATOM 405 CD ARG A 28 -6.385 4.408 -3.347 1.00 0.00 C ATOM 406 NE ARG A 28 -6.775 5.791 -3.697 1.00 0.00 N ATOM 407 CZ ARG A 28 -7.768 6.183 -4.476 1.00 0.00 C ATOM 408 NH1 ARG A 28 -8.544 5.338 -5.096 1.00 0.00 N ATOM 409 NH2 ARG A 28 -8.006 7.452 -4.650 1.00 0.00 N ATOM 0 H ARG A 28 -3.571 3.103 -0.711 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.613 5.730 -0.859 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.399 6.046 -2.503 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.619 4.496 -2.746 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.495 3.316 -1.714 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.244 4.826 -1.236 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.754 3.996 -4.135 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.275 3.781 -3.291 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.208 6.533 -3.287 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.395 4.335 -4.988 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.300 5.680 -5.689 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.425 8.149 -4.184 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.774 7.749 -5.252 1.00 0.00 H new ATOM 423 N CYS A 29 -5.081 5.477 1.184 1.00 0.00 N ATOM 424 CA CYS A 29 -5.863 6.168 2.217 1.00 0.00 C ATOM 425 C CYS A 29 -5.006 7.088 3.113 1.00 0.00 C ATOM 426 O CYS A 29 -5.468 8.140 3.561 1.00 0.00 O ATOM 427 CB CYS A 29 -6.590 5.117 3.066 1.00 0.00 C ATOM 428 SG CYS A 29 -8.000 5.745 4.014 1.00 0.00 S ATOM 0 H CYS A 29 -5.141 4.461 1.255 1.00 0.00 H new ATOM 0 HA CYS A 29 -6.578 6.820 1.716 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.938 4.319 2.410 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -5.875 4.672 3.758 1.00 0.00 H new ATOM 0 HG CYS A 29 -8.537 4.772 4.689 1.00 0.00 H new ATOM 433 N ASN A 30 -3.737 6.723 3.332 1.00 0.00 N ATOM 434 CA ASN A 30 -2.730 7.530 4.028 1.00 0.00 C ATOM 435 C ASN A 30 -2.178 8.714 3.195 1.00 0.00 C ATOM 436 O ASN A 30 -1.376 9.500 3.707 1.00 0.00 O ATOM 437 CB ASN A 30 -1.615 6.576 4.499 1.00 0.00 C ATOM 438 CG ASN A 30 -1.950 5.922 5.827 1.00 0.00 C ATOM 439 OD1 ASN A 30 -1.740 6.487 6.893 1.00 0.00 O ATOM 440 ND2 ASN A 30 -2.499 4.728 5.824 1.00 0.00 N ATOM 0 H ASN A 30 -3.371 5.824 3.017 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.204 8.018 4.880 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.455 5.805 3.745 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -0.680 7.129 4.593 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.747 4.278 6.705 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.677 4.251 4.940 1.00 0.00 H new ATOM 447 N GLY A 31 -2.596 8.876 1.932 1.00 0.00 N ATOM 448 CA GLY A 31 -2.206 9.983 1.049 1.00 0.00 C ATOM 449 C GLY A 31 -0.916 9.749 0.247 1.00 0.00 C ATOM 450 O GLY A 31 -0.351 10.707 -0.286 1.00 0.00 O ATOM 0 H GLY A 31 -3.235 8.220 1.483 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.021 10.175 0.351 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.083 10.883 1.652 1.00 0.00 H new ATOM 454 N VAL A 32 -0.437 8.502 0.167 1.00 0.00 N ATOM 455 CA VAL A 32 0.832 8.109 -0.479 1.00 0.00 C ATOM 456 C VAL A 32 0.606 6.969 -1.476 1.00 0.00 C ATOM 457 O VAL A 32 -0.270 6.123 -1.290 1.00 0.00 O ATOM 458 CB VAL A 32 1.897 7.685 0.554 1.00 0.00 C ATOM 459 CG1 VAL A 32 3.308 7.854 -0.011 1.00 0.00 C ATOM 460 CG2 VAL A 32 1.852 8.477 1.871 1.00 0.00 C ATOM 0 H VAL A 32 -0.937 7.706 0.563 1.00 0.00 H new ATOM 0 HA VAL A 32 1.201 8.987 -1.010 1.00 0.00 H new ATOM 0 HB VAL A 32 1.662 6.642 0.765 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.039 7.548 0.738 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.420 7.235 -0.901 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.472 8.899 -0.273 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.633 8.115 2.540 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.012 9.535 1.665 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.879 8.342 2.343 1.00 0.00 H new ATOM 470 N SER A 33 1.411 6.931 -2.532 1.00 0.00 N ATOM 471 CA SER A 33 1.429 5.909 -3.575 1.00 0.00 C ATOM 472 C SER A 33 2.338 4.731 -3.222 1.00 0.00 C ATOM 473 O SER A 33 3.216 4.815 -2.354 1.00 0.00 O ATOM 474 CB SER A 33 1.908 6.545 -4.886 1.00 0.00 C ATOM 475 OG SER A 33 2.941 7.504 -4.685 1.00 0.00 O ATOM 0 H SER A 33 2.111 7.656 -2.693 1.00 0.00 H new ATOM 0 HA SER A 33 0.416 5.519 -3.677 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.269 5.763 -5.554 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.064 7.024 -5.382 1.00 0.00 H new ATOM 0 HG SER A 33 3.212 7.878 -5.549 1.00 0.00 H new ATOM 481 N ILE A 34 2.144 3.616 -3.927 1.00 0.00 N ATOM 482 CA ILE A 34 2.970 2.427 -3.836 1.00 0.00 C ATOM 483 C ILE A 34 4.325 2.670 -4.524 1.00 0.00 C ATOM 484 O ILE A 34 4.386 3.104 -5.678 1.00 0.00 O ATOM 485 CB ILE A 34 2.182 1.199 -4.348 1.00 0.00 C ATOM 486 CG1 ILE A 34 2.181 0.952 -5.874 1.00 0.00 C ATOM 487 CG2 ILE A 34 0.744 1.193 -3.781 1.00 0.00 C ATOM 488 CD1 ILE A 34 1.619 -0.423 -6.258 1.00 0.00 C ATOM 0 H ILE A 34 1.381 3.520 -4.597 1.00 0.00 H new ATOM 0 HA ILE A 34 3.215 2.201 -2.798 1.00 0.00 H new ATOM 0 HB ILE A 34 2.748 0.352 -3.960 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.592 1.728 -6.362 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.200 1.040 -6.252 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.209 0.320 -4.155 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.782 1.156 -2.692 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.225 2.099 -4.095 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.645 -0.537 -7.342 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.223 -1.205 -5.797 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.590 -0.506 -5.909 1.00 0.00 H new ATOM 500 N LYS A 35 5.423 2.422 -3.806 1.00 0.00 N ATOM 501 CA LYS A 35 6.789 2.377 -4.354 1.00 0.00 C ATOM 502 C LYS A 35 7.026 1.078 -5.137 1.00 0.00 C ATOM 503 O LYS A 35 7.627 1.104 -6.213 1.00 0.00 O ATOM 504 CB LYS A 35 7.805 2.536 -3.210 1.00 0.00 C ATOM 505 CG LYS A 35 9.169 3.004 -3.738 1.00 0.00 C ATOM 506 CD LYS A 35 10.220 3.062 -2.618 1.00 0.00 C ATOM 507 CE LYS A 35 11.496 3.808 -3.043 1.00 0.00 C ATOM 508 NZ LYS A 35 12.199 3.153 -4.179 1.00 0.00 N ATOM 0 H LYS A 35 5.391 2.242 -2.803 1.00 0.00 H new ATOM 0 HA LYS A 35 6.920 3.201 -5.055 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.428 3.255 -2.483 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.921 1.586 -2.689 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.508 2.326 -4.521 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.065 3.990 -4.192 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.789 3.554 -1.746 1.00 0.00 H new ATOM 0 HD3 LYS A 35 10.480 2.048 -2.316 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.237 4.829 -3.323 1.00 0.00 H new ATOM 0 HE3 LYS A 35 12.174 3.872 -2.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.050 3.699 -4.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.473 2.187 -3.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.566 3.114 -5.003 1.00 0.00 H new ATOM 522 N SER A 36 6.522 -0.044 -4.616 1.00 0.00 N ATOM 523 CA SER A 36 6.487 -1.357 -5.281 1.00 0.00 C ATOM 524 C SER A 36 5.298 -2.216 -4.835 1.00 0.00 C ATOM 525 O SER A 36 4.685 -1.988 -3.788 1.00 0.00 O ATOM 526 CB SER A 36 7.796 -2.129 -5.049 1.00 0.00 C ATOM 527 OG SER A 36 8.180 -2.152 -3.681 1.00 0.00 O ATOM 0 H SER A 36 6.110 -0.068 -3.683 1.00 0.00 H new ATOM 0 HA SER A 36 6.368 -1.154 -6.345 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.679 -3.152 -5.407 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.592 -1.674 -5.639 1.00 0.00 H new ATOM 0 HG SER A 36 9.016 -2.655 -3.584 1.00 0.00 H new ATOM 533 N GLU A 37 4.974 -3.226 -5.642 1.00 0.00 N ATOM 534 CA GLU A 37 4.019 -4.284 -5.327 1.00 0.00 C ATOM 535 C GLU A 37 4.676 -5.386 -4.475 1.00 0.00 C ATOM 536 O GLU A 37 5.885 -5.628 -4.556 1.00 0.00 O ATOM 537 CB GLU A 37 3.507 -4.905 -6.633 1.00 0.00 C ATOM 538 CG GLU A 37 2.793 -3.913 -7.563 1.00 0.00 C ATOM 539 CD GLU A 37 2.271 -4.626 -8.825 1.00 0.00 C ATOM 540 OE1 GLU A 37 3.041 -4.777 -9.806 1.00 0.00 O ATOM 541 OE2 GLU A 37 1.087 -5.041 -8.851 1.00 0.00 O ATOM 0 H GLU A 37 5.387 -3.332 -6.569 1.00 0.00 H new ATOM 0 HA GLU A 37 3.196 -3.848 -4.761 1.00 0.00 H new ATOM 0 HB2 GLU A 37 4.349 -5.346 -7.167 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.822 -5.718 -6.392 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.963 -3.445 -7.034 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.479 -3.116 -7.848 1.00 0.00 H new ATOM 548 N GLY A 38 3.864 -6.086 -3.684 1.00 0.00 N ATOM 549 CA GLY A 38 4.298 -7.020 -2.647 1.00 0.00 C ATOM 550 C GLY A 38 4.776 -6.296 -1.383 1.00 0.00 C ATOM 551 O GLY A 38 5.161 -5.123 -1.408 1.00 0.00 O ATOM 0 H GLY A 38 2.849 -6.015 -3.751 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.474 -7.687 -2.393 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.104 -7.643 -3.035 1.00 0.00 H new ATOM 555 N SER A 39 4.801 -7.017 -0.265 1.00 0.00 N ATOM 556 CA SER A 39 5.503 -6.592 0.953 1.00 0.00 C ATOM 557 C SER A 39 6.995 -6.401 0.658 1.00 0.00 C ATOM 558 O SER A 39 7.627 -7.275 0.052 1.00 0.00 O ATOM 559 CB SER A 39 5.360 -7.633 2.063 1.00 0.00 C ATOM 560 OG SER A 39 4.013 -8.059 2.205 1.00 0.00 O ATOM 0 H SER A 39 4.333 -7.919 -0.173 1.00 0.00 H new ATOM 0 HA SER A 39 5.057 -5.653 1.281 1.00 0.00 H new ATOM 0 HB2 SER A 39 5.993 -8.492 1.842 1.00 0.00 H new ATOM 0 HB3 SER A 39 5.711 -7.213 3.005 1.00 0.00 H new ATOM 0 HG SER A 39 3.954 -8.726 2.921 1.00 0.00 H new ATOM 566 N CYS A 40 7.568 -5.267 1.057 1.00 0.00 N ATOM 567 CA CYS A 40 8.972 -4.961 0.755 1.00 0.00 C ATOM 568 C CYS A 40 9.972 -5.817 1.565 1.00 0.00 C ATOM 569 O CYS A 40 9.656 -6.271 2.672 1.00 0.00 O ATOM 570 CB CYS A 40 9.274 -3.458 0.887 1.00 0.00 C ATOM 571 SG CYS A 40 8.278 -2.464 2.026 1.00 0.00 S ATOM 0 H CYS A 40 7.085 -4.543 1.590 1.00 0.00 H new ATOM 0 HA CYS A 40 9.117 -5.236 -0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 40 10.317 -3.356 1.186 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.182 -3.015 -0.105 1.00 0.00 H new ATOM 576 N PRO A 41 11.192 -6.030 1.030 1.00 0.00 N ATOM 577 CA PRO A 41 12.225 -6.845 1.670 1.00 0.00 C ATOM 578 C PRO A 41 12.822 -6.152 2.906 1.00 0.00 C ATOM 579 O PRO A 41 13.086 -4.947 2.904 1.00 0.00 O ATOM 580 CB PRO A 41 13.278 -7.080 0.580 1.00 0.00 C ATOM 581 CG PRO A 41 13.144 -5.856 -0.327 1.00 0.00 C ATOM 582 CD PRO A 41 11.648 -5.550 -0.269 1.00 0.00 C ATOM 0 HA PRO A 41 11.820 -7.784 2.048 1.00 0.00 H new ATOM 0 HB2 PRO A 41 14.280 -7.157 1.002 1.00 0.00 H new ATOM 0 HB3 PRO A 41 13.090 -8.005 0.034 1.00 0.00 H new ATOM 0 HG2 PRO A 41 13.742 -5.019 0.033 1.00 0.00 H new ATOM 0 HG3 PRO A 41 13.474 -6.069 -1.344 1.00 0.00 H new ATOM 0 HD2 PRO A 41 11.463 -4.481 -0.377 1.00 0.00 H new ATOM 0 HD3 PRO A 41 11.116 -6.049 -1.079 1.00 0.00 H new ATOM 590 N THR A 42 13.077 -6.924 3.963 1.00 0.00 N ATOM 591 CA THR A 42 13.620 -6.467 5.261 1.00 0.00 C ATOM 592 C THR A 42 15.131 -6.182 5.269 1.00 0.00 C ATOM 593 O THR A 42 15.666 -5.703 6.270 1.00 0.00 O ATOM 594 CB THR A 42 13.290 -7.475 6.392 1.00 0.00 C ATOM 595 OG1 THR A 42 12.676 -8.659 5.905 1.00 0.00 O ATOM 596 CG2 THR A 42 12.334 -6.860 7.414 1.00 0.00 C ATOM 0 H THR A 42 12.906 -7.930 3.946 1.00 0.00 H new ATOM 0 HA THR A 42 13.123 -5.513 5.437 1.00 0.00 H new ATOM 0 HB THR A 42 14.248 -7.723 6.850 1.00 0.00 H new ATOM 0 HG1 THR A 42 13.336 -9.191 5.413 1.00 0.00 H new ATOM 0 HG21 THR A 42 12.119 -7.588 8.196 1.00 0.00 H new ATOM 0 HG22 THR A 42 12.794 -5.977 7.857 1.00 0.00 H new ATOM 0 HG23 THR A 42 11.406 -6.575 6.919 1.00 0.00 H new ATOM 604 N GLY A 43 15.832 -6.471 4.168 1.00 0.00 N ATOM 605 CA GLY A 43 17.300 -6.430 4.070 1.00 0.00 C ATOM 606 C GLY A 43 17.922 -5.026 4.017 1.00 0.00 C ATOM 607 O GLY A 43 18.994 -4.813 4.591 1.00 0.00 O ATOM 0 H GLY A 43 15.384 -6.748 3.294 1.00 0.00 H new ATOM 0 HA2 GLY A 43 17.718 -6.961 4.925 1.00 0.00 H new ATOM 0 HA3 GLY A 43 17.602 -6.976 3.176 1.00 0.00 H new ATOM 611 N ILE A 44 17.263 -4.071 3.340 1.00 0.00 N ATOM 612 CA ILE A 44 17.700 -2.671 3.146 1.00 0.00 C ATOM 613 C ILE A 44 16.670 -1.709 3.758 1.00 0.00 C ATOM 614 O ILE A 44 17.013 -1.032 4.755 1.00 0.00 O ATOM 615 CB ILE A 44 18.006 -2.361 1.655 1.00 0.00 C ATOM 616 CG1 ILE A 44 19.107 -3.257 1.032 1.00 0.00 C ATOM 617 CG2 ILE A 44 18.489 -0.902 1.539 1.00 0.00 C ATOM 618 CD1 ILE A 44 18.601 -4.574 0.426 1.00 0.00 C ATOM 619 OXT ILE A 44 15.521 -1.653 3.264 1.00 0.00 O ATOM 0 H ILE A 44 16.367 -4.259 2.890 1.00 0.00 H new ATOM 0 HA ILE A 44 18.642 -2.523 3.674 1.00 0.00 H new ATOM 0 HB ILE A 44 17.079 -2.551 1.114 1.00 0.00 H new ATOM 0 HG12 ILE A 44 19.620 -2.690 0.255 1.00 0.00 H new ATOM 0 HG13 ILE A 44 19.846 -3.487 1.800 1.00 0.00 H new ATOM 0 HG21 ILE A 44 18.707 -0.673 0.496 1.00 0.00 H new ATOM 0 HG22 ILE A 44 17.711 -0.231 1.903 1.00 0.00 H new ATOM 0 HG23 ILE A 44 19.391 -0.769 2.136 1.00 0.00 H new ATOM 0 HD11 ILE A 44 19.442 -5.132 0.015 1.00 0.00 H new ATOM 0 HD12 ILE A 44 18.115 -5.168 1.200 1.00 0.00 H new ATOM 0 HD13 ILE A 44 17.886 -4.358 -0.368 1.00 0.00 H new TER 631 ILE A 44