USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 366 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 Single : A 1 ALA N :NH3+ -108:sc= 0.109 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00704) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 81:sc= 0.911 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -8.69! C(o=-8.7!,f=-15!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -7.04! C(o=-7!,f=-9.3!) USER MOD Single : A 33 ASN : amide:sc= -0.181 X(o=-0.18,f=-0.03) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -167:sc= -0.0386 (180deg=-0.313) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 156:sc=-0.00606 (180deg=-0.246) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -28.940 -7.375 -2.566 1.00 0.00 N ATOM 2 CA ALA A 1 -28.497 -6.025 -3.003 1.00 0.00 C ATOM 3 C ALA A 1 -29.693 -5.146 -3.358 1.00 0.00 C ATOM 4 O ALA A 1 -30.806 -5.640 -3.538 1.00 0.00 O ATOM 5 CB ALA A 1 -27.554 -6.141 -4.191 1.00 0.00 C ATOM 0 H1 ALA A 1 -28.797 -7.472 -1.541 1.00 0.00 H new ATOM 0 H2 ALA A 1 -29.949 -7.498 -2.788 1.00 0.00 H new ATOM 0 H3 ALA A 1 -28.385 -8.100 -3.064 1.00 0.00 H new ATOM 0 HA ALA A 1 -27.966 -5.555 -2.175 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -27.236 -5.146 -4.502 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -26.681 -6.728 -3.906 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -28.068 -6.632 -5.017 1.00 0.00 H new ATOM 13 N LYS A 2 -29.458 -3.841 -3.456 1.00 0.00 N ATOM 14 CA LYS A 2 -30.520 -2.898 -3.790 1.00 0.00 C ATOM 15 C LYS A 2 -29.973 -1.704 -4.568 1.00 0.00 C ATOM 16 O LYS A 2 -30.085 -1.651 -5.793 1.00 0.00 O ATOM 17 CB LYS A 2 -31.235 -2.416 -2.523 1.00 0.00 C ATOM 18 CG LYS A 2 -30.374 -2.462 -1.270 1.00 0.00 C ATOM 19 CD LYS A 2 -31.010 -3.324 -0.192 1.00 0.00 C ATOM 20 CE LYS A 2 -30.705 -2.792 1.199 1.00 0.00 C ATOM 21 NZ LYS A 2 -31.594 -3.393 2.231 1.00 0.00 N ATOM 0 H LYS A 2 -28.544 -3.413 -3.309 1.00 0.00 H new ATOM 0 HA LYS A 2 -31.238 -3.420 -4.423 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -31.577 -1.393 -2.679 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -32.123 -3.028 -2.364 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -29.388 -2.855 -1.518 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -30.227 -1.451 -0.890 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -32.089 -3.358 -0.341 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -30.644 -4.347 -0.280 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -29.665 -3.003 1.448 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -30.821 -1.708 1.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -31.354 -3.004 3.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -32.585 -3.170 2.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -31.465 -4.425 2.242 1.00 0.00 H new ATOM 35 N ILE A 3 -29.385 -0.745 -3.856 1.00 0.00 N ATOM 36 CA ILE A 3 -28.833 0.442 -4.501 1.00 0.00 C ATOM 37 C ILE A 3 -27.702 1.065 -3.681 1.00 0.00 C ATOM 38 O ILE A 3 -26.546 1.067 -4.106 1.00 0.00 O ATOM 39 CB ILE A 3 -29.916 1.513 -4.757 1.00 0.00 C ATOM 40 CG1 ILE A 3 -31.281 1.054 -4.232 1.00 0.00 C ATOM 41 CG2 ILE A 3 -30.000 1.833 -6.242 1.00 0.00 C ATOM 42 CD1 ILE A 3 -32.414 1.993 -4.587 1.00 0.00 C ATOM 0 H ILE A 3 -29.279 -0.766 -2.842 1.00 0.00 H new ATOM 0 HA ILE A 3 -28.433 0.104 -5.457 1.00 0.00 H new ATOM 0 HB ILE A 3 -29.634 2.417 -4.217 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -31.501 0.065 -4.633 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -31.229 0.954 -3.148 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -30.767 2.589 -6.408 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -29.038 2.210 -6.588 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -30.256 0.929 -6.795 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -33.349 1.604 -4.183 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -32.217 2.978 -4.163 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -32.493 2.074 -5.671 1.00 0.00 H new ATOM 54 N PRO A 4 -28.022 1.616 -2.498 1.00 0.00 N ATOM 55 CA PRO A 4 -27.030 2.260 -1.625 1.00 0.00 C ATOM 56 C PRO A 4 -26.000 1.284 -1.060 1.00 0.00 C ATOM 57 O PRO A 4 -24.946 1.698 -0.577 1.00 0.00 O ATOM 58 CB PRO A 4 -27.875 2.853 -0.494 1.00 0.00 C ATOM 59 CG PRO A 4 -29.132 2.055 -0.494 1.00 0.00 C ATOM 60 CD PRO A 4 -29.377 1.668 -1.924 1.00 0.00 C ATOM 0 HA PRO A 4 -26.441 2.995 -2.174 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -27.360 2.779 0.464 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -28.078 3.910 -0.666 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -29.034 1.172 0.138 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -29.964 2.638 -0.100 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -29.883 0.705 -1.999 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -30.003 2.398 -2.437 1.00 0.00 H new ATOM 68 N ILE A 5 -26.306 -0.007 -1.117 1.00 0.00 N ATOM 69 CA ILE A 5 -25.403 -1.026 -0.605 1.00 0.00 C ATOM 70 C ILE A 5 -24.018 -0.903 -1.227 1.00 0.00 C ATOM 71 O ILE A 5 -23.005 -0.995 -0.535 1.00 0.00 O ATOM 72 CB ILE A 5 -25.955 -2.436 -0.869 1.00 0.00 C ATOM 73 CG1 ILE A 5 -26.039 -2.708 -2.372 1.00 0.00 C ATOM 74 CG2 ILE A 5 -27.320 -2.591 -0.222 1.00 0.00 C ATOM 75 CD1 ILE A 5 -24.764 -3.275 -2.958 1.00 0.00 C ATOM 0 H ILE A 5 -27.173 -0.371 -1.513 1.00 0.00 H new ATOM 0 HA ILE A 5 -25.321 -0.869 0.471 1.00 0.00 H new ATOM 0 HB ILE A 5 -25.275 -3.165 -0.429 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -26.857 -3.403 -2.562 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -26.284 -1.779 -2.888 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -27.702 -3.593 -0.415 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -27.233 -2.437 0.853 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -28.006 -1.854 -0.640 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -24.898 -3.442 -4.027 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -23.947 -2.571 -2.800 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -24.528 -4.220 -2.469 1.00 0.00 H new ATOM 87 N LYS A 6 -23.983 -0.690 -2.535 1.00 0.00 N ATOM 88 CA LYS A 6 -22.723 -0.549 -3.251 1.00 0.00 C ATOM 89 C LYS A 6 -22.006 0.729 -2.828 1.00 0.00 C ATOM 90 O LYS A 6 -20.810 0.892 -3.068 1.00 0.00 O ATOM 91 CB LYS A 6 -22.974 -0.534 -4.758 1.00 0.00 C ATOM 92 CG LYS A 6 -23.793 0.658 -5.222 1.00 0.00 C ATOM 93 CD LYS A 6 -23.450 1.039 -6.650 1.00 0.00 C ATOM 94 CE LYS A 6 -24.229 2.262 -7.104 1.00 0.00 C ATOM 95 NZ LYS A 6 -25.670 1.955 -7.315 1.00 0.00 N ATOM 0 H LYS A 6 -24.813 -0.611 -3.122 1.00 0.00 H new ATOM 0 HA LYS A 6 -22.089 -1.400 -3.005 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -22.016 -0.532 -5.278 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -23.489 -1.452 -5.042 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -24.855 0.422 -5.151 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -23.610 1.507 -4.563 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -22.381 1.238 -6.728 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -23.667 0.202 -7.313 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -24.131 3.052 -6.359 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -23.799 2.643 -8.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -26.157 2.802 -7.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -25.763 1.184 -8.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -26.099 1.664 -6.413 1.00 0.00 H new ATOM 109 N ALA A 7 -22.749 1.631 -2.193 1.00 0.00 N ATOM 110 CA ALA A 7 -22.189 2.894 -1.732 1.00 0.00 C ATOM 111 C ALA A 7 -21.380 2.697 -0.457 1.00 0.00 C ATOM 112 O ALA A 7 -20.257 3.186 -0.339 1.00 0.00 O ATOM 113 CB ALA A 7 -23.295 3.913 -1.506 1.00 0.00 C ATOM 0 H ALA A 7 -23.740 1.509 -1.987 1.00 0.00 H new ATOM 0 HA ALA A 7 -21.519 3.271 -2.505 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -22.860 4.851 -1.162 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -23.830 4.082 -2.440 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -23.988 3.537 -0.754 1.00 0.00 H new ATOM 119 N ILE A 8 -21.958 1.970 0.492 1.00 0.00 N ATOM 120 CA ILE A 8 -21.289 1.698 1.757 1.00 0.00 C ATOM 121 C ILE A 8 -20.063 0.820 1.538 1.00 0.00 C ATOM 122 O ILE A 8 -19.061 0.947 2.242 1.00 0.00 O ATOM 123 CB ILE A 8 -22.234 1.007 2.759 1.00 0.00 C ATOM 124 CG1 ILE A 8 -21.503 0.731 4.075 1.00 0.00 C ATOM 125 CG2 ILE A 8 -22.782 -0.283 2.168 1.00 0.00 C ATOM 126 CD1 ILE A 8 -22.432 0.556 5.257 1.00 0.00 C ATOM 0 H ILE A 8 -22.888 1.559 0.409 1.00 0.00 H new ATOM 0 HA ILE A 8 -20.982 2.658 2.172 1.00 0.00 H new ATOM 0 HB ILE A 8 -23.072 1.673 2.964 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -20.897 -0.168 3.963 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -20.818 1.554 4.280 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -23.448 -0.759 2.888 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -23.335 -0.059 1.256 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -21.957 -0.956 1.936 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -21.845 0.364 6.155 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -23.020 1.463 5.395 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -23.100 -0.285 5.073 1.00 0.00 H new ATOM 138 N LYS A 9 -20.148 -0.067 0.550 1.00 0.00 N ATOM 139 CA LYS A 9 -19.043 -0.962 0.228 1.00 0.00 C ATOM 140 C LYS A 9 -17.882 -0.183 -0.375 1.00 0.00 C ATOM 141 O LYS A 9 -16.718 -0.453 -0.081 1.00 0.00 O ATOM 142 CB LYS A 9 -19.504 -2.049 -0.745 1.00 0.00 C ATOM 143 CG LYS A 9 -19.779 -3.385 -0.077 1.00 0.00 C ATOM 144 CD LYS A 9 -21.075 -3.353 0.716 1.00 0.00 C ATOM 145 CE LYS A 9 -21.952 -4.553 0.398 1.00 0.00 C ATOM 146 NZ LYS A 9 -22.133 -5.439 1.581 1.00 0.00 N ATOM 0 H LYS A 9 -20.971 -0.184 -0.041 1.00 0.00 H new ATOM 0 HA LYS A 9 -18.705 -1.434 1.151 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -20.409 -1.712 -1.251 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -18.742 -2.186 -1.512 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -19.833 -4.167 -0.834 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -18.952 -3.639 0.586 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -20.850 -3.338 1.782 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -21.618 -2.435 0.492 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -22.926 -4.209 0.050 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -21.506 -5.123 -0.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -22.737 -6.245 1.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -21.206 -5.789 1.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -22.582 -4.903 2.351 1.00 0.00 H new ATOM 160 N THR A 10 -18.210 0.791 -1.217 1.00 0.00 N ATOM 161 CA THR A 10 -17.196 1.617 -1.859 1.00 0.00 C ATOM 162 C THR A 10 -16.389 2.376 -0.814 1.00 0.00 C ATOM 163 O THR A 10 -15.174 2.532 -0.945 1.00 0.00 O ATOM 164 CB THR A 10 -17.845 2.599 -2.835 1.00 0.00 C ATOM 165 OG1 THR A 10 -18.326 1.921 -3.983 1.00 0.00 O ATOM 166 CG2 THR A 10 -16.902 3.684 -3.306 1.00 0.00 C ATOM 0 H THR A 10 -19.169 1.027 -1.470 1.00 0.00 H new ATOM 0 HA THR A 10 -16.524 0.964 -2.415 1.00 0.00 H new ATOM 0 HB THR A 10 -18.660 3.063 -2.279 1.00 0.00 H new ATOM 0 HG1 THR A 10 -19.195 1.515 -3.783 1.00 0.00 H new ATOM 0 HG21 THR A 10 -17.425 4.346 -3.996 1.00 0.00 H new ATOM 0 HG22 THR A 10 -16.550 4.258 -2.449 1.00 0.00 H new ATOM 0 HG23 THR A 10 -16.051 3.231 -3.814 1.00 0.00 H new ATOM 174 N VAL A 11 -17.071 2.841 0.227 1.00 0.00 N ATOM 175 CA VAL A 11 -16.416 3.576 1.300 1.00 0.00 C ATOM 176 C VAL A 11 -15.541 2.647 2.129 1.00 0.00 C ATOM 177 O VAL A 11 -14.432 3.009 2.524 1.00 0.00 O ATOM 178 CB VAL A 11 -17.440 4.269 2.216 1.00 0.00 C ATOM 179 CG1 VAL A 11 -16.768 4.783 3.480 1.00 0.00 C ATOM 180 CG2 VAL A 11 -18.131 5.401 1.473 1.00 0.00 C ATOM 0 H VAL A 11 -18.077 2.722 0.350 1.00 0.00 H new ATOM 0 HA VAL A 11 -15.794 4.341 0.836 1.00 0.00 H new ATOM 0 HB VAL A 11 -18.194 3.538 2.508 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -17.509 5.270 4.114 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -16.321 3.948 4.020 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -15.992 5.500 3.213 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -18.853 5.882 2.133 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -17.389 6.132 1.152 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -18.648 5.001 0.600 1.00 0.00 H new ATOM 190 N GLY A 12 -16.041 1.442 2.375 1.00 0.00 N ATOM 191 CA GLY A 12 -15.284 0.471 3.139 1.00 0.00 C ATOM 192 C GLY A 12 -14.071 -0.013 2.374 1.00 0.00 C ATOM 193 O GLY A 12 -13.052 -0.373 2.964 1.00 0.00 O ATOM 0 H GLY A 12 -16.956 1.121 2.059 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -14.967 0.916 4.082 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -15.922 -0.377 3.385 1.00 0.00 H new ATOM 197 N LYS A 13 -14.183 -0.009 1.049 1.00 0.00 N ATOM 198 CA LYS A 13 -13.092 -0.437 0.186 1.00 0.00 C ATOM 199 C LYS A 13 -12.111 0.707 -0.034 1.00 0.00 C ATOM 200 O LYS A 13 -10.923 0.485 -0.266 1.00 0.00 O ATOM 201 CB LYS A 13 -13.634 -0.927 -1.159 1.00 0.00 C ATOM 202 CG LYS A 13 -14.532 -2.148 -1.046 1.00 0.00 C ATOM 203 CD LYS A 13 -13.723 -3.435 -1.034 1.00 0.00 C ATOM 204 CE LYS A 13 -13.189 -3.773 -2.416 1.00 0.00 C ATOM 205 NZ LYS A 13 -13.225 -5.237 -2.682 1.00 0.00 N ATOM 0 H LYS A 13 -15.022 0.287 0.550 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.570 -1.260 0.674 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.192 -0.119 -1.632 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.796 -1.163 -1.815 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -15.125 -2.081 -0.134 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -15.232 -2.165 -1.881 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -12.892 -3.336 -0.336 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.346 -4.254 -0.674 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -13.779 -3.252 -3.170 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.164 -3.412 -2.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.853 -5.426 -3.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.642 -5.732 -1.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -14.206 -5.577 -2.620 1.00 0.00 H new ATOM 219 N ALA A 14 -12.617 1.936 0.046 1.00 0.00 N ATOM 220 CA ALA A 14 -11.783 3.115 -0.138 1.00 0.00 C ATOM 221 C ALA A 14 -10.867 3.318 1.060 1.00 0.00 C ATOM 222 O ALA A 14 -9.669 3.555 0.908 1.00 0.00 O ATOM 223 CB ALA A 14 -12.649 4.345 -0.366 1.00 0.00 C ATOM 0 H ALA A 14 -13.598 2.138 0.237 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.160 2.963 -1.019 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.012 5.219 -0.502 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.260 4.200 -1.257 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.297 4.499 0.497 1.00 0.00 H new ATOM 229 N VAL A 15 -11.439 3.212 2.252 1.00 0.00 N ATOM 230 CA VAL A 15 -10.675 3.369 3.482 1.00 0.00 C ATOM 231 C VAL A 15 -9.715 2.200 3.661 1.00 0.00 C ATOM 232 O VAL A 15 -8.605 2.362 4.172 1.00 0.00 O ATOM 233 CB VAL A 15 -11.600 3.458 4.711 1.00 0.00 C ATOM 234 CG1 VAL A 15 -10.792 3.381 5.997 1.00 0.00 C ATOM 235 CG2 VAL A 15 -12.425 4.735 4.668 1.00 0.00 C ATOM 0 H VAL A 15 -12.430 3.018 2.393 1.00 0.00 H new ATOM 0 HA VAL A 15 -10.112 4.299 3.402 1.00 0.00 H new ATOM 0 HB VAL A 15 -12.284 2.609 4.688 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -11.464 3.446 6.853 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -10.251 2.435 6.031 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -10.081 4.207 6.030 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -13.072 4.780 5.544 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -11.759 5.598 4.664 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -13.036 4.743 3.765 1.00 0.00 H new ATOM 245 N GLY A 16 -10.150 1.021 3.226 1.00 0.00 N ATOM 246 CA GLY A 16 -9.322 -0.163 3.336 1.00 0.00 C ATOM 247 C GLY A 16 -8.139 -0.127 2.389 1.00 0.00 C ATOM 248 O GLY A 16 -7.052 -0.594 2.728 1.00 0.00 O ATOM 0 H GLY A 16 -11.063 0.866 2.799 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.962 -0.258 4.360 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.925 -1.046 3.127 1.00 0.00 H new ATOM 252 N LYS A 17 -8.348 0.433 1.200 1.00 0.00 N ATOM 253 CA LYS A 17 -7.283 0.527 0.209 1.00 0.00 C ATOM 254 C LYS A 17 -6.250 1.566 0.631 1.00 0.00 C ATOM 255 O LYS A 17 -5.073 1.464 0.281 1.00 0.00 O ATOM 256 CB LYS A 17 -7.859 0.876 -1.166 1.00 0.00 C ATOM 257 CG LYS A 17 -7.962 2.369 -1.429 1.00 0.00 C ATOM 258 CD LYS A 17 -8.919 2.669 -2.571 1.00 0.00 C ATOM 259 CE LYS A 17 -8.959 4.155 -2.887 1.00 0.00 C ATOM 260 NZ LYS A 17 -7.892 4.547 -3.849 1.00 0.00 N ATOM 0 H LYS A 17 -9.241 0.826 0.902 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.790 -0.443 0.142 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.234 0.423 -1.936 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.850 0.432 -1.257 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.302 2.876 -0.526 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.975 2.767 -1.666 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.613 2.115 -3.459 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.919 2.324 -2.309 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -9.934 4.412 -3.302 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.844 4.725 -1.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.953 5.568 -4.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.960 4.326 -3.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.016 4.022 -4.738 1.00 0.00 H new ATOM 274 N GLY A 18 -6.695 2.560 1.393 1.00 0.00 N ATOM 275 CA GLY A 18 -5.792 3.594 1.859 1.00 0.00 C ATOM 276 C GLY A 18 -4.752 3.042 2.810 1.00 0.00 C ATOM 277 O GLY A 18 -3.549 3.170 2.573 1.00 0.00 O ATOM 0 H GLY A 18 -7.663 2.667 1.695 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.296 4.056 1.005 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -6.362 4.377 2.358 1.00 0.00 H new ATOM 281 N LEU A 19 -5.215 2.415 3.886 1.00 0.00 N ATOM 282 CA LEU A 19 -4.313 1.830 4.866 1.00 0.00 C ATOM 283 C LEU A 19 -3.349 0.867 4.181 1.00 0.00 C ATOM 284 O LEU A 19 -2.168 0.798 4.527 1.00 0.00 O ATOM 285 CB LEU A 19 -5.113 1.117 5.967 1.00 0.00 C ATOM 286 CG LEU A 19 -4.743 -0.349 6.220 1.00 0.00 C ATOM 287 CD1 LEU A 19 -3.296 -0.465 6.671 1.00 0.00 C ATOM 288 CD2 LEU A 19 -5.677 -0.959 7.253 1.00 0.00 C ATOM 0 H LEU A 19 -6.206 2.300 4.099 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.730 2.625 5.332 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.986 1.670 6.898 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.171 1.165 5.710 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.854 -0.900 5.286 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.052 -1.513 6.846 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.641 -0.064 5.898 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.156 0.099 7.593 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.402 -2.000 7.422 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.596 -0.406 8.189 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.703 -0.909 6.890 1.00 0.00 H new ATOM 300 N ARG A 20 -3.861 0.129 3.202 1.00 0.00 N ATOM 301 CA ARG A 20 -3.043 -0.823 2.465 1.00 0.00 C ATOM 302 C ARG A 20 -2.003 -0.089 1.631 1.00 0.00 C ATOM 303 O ARG A 20 -0.870 -0.544 1.487 1.00 0.00 O ATOM 304 CB ARG A 20 -3.919 -1.709 1.572 1.00 0.00 C ATOM 305 CG ARG A 20 -3.651 -3.200 1.730 1.00 0.00 C ATOM 306 CD ARG A 20 -3.342 -3.566 3.174 1.00 0.00 C ATOM 307 NE ARG A 20 -3.981 -4.814 3.578 1.00 0.00 N ATOM 308 CZ ARG A 20 -3.692 -5.454 4.706 1.00 0.00 C ATOM 309 NH1 ARG A 20 -2.786 -4.958 5.537 1.00 0.00 N ATOM 310 NH2 ARG A 20 -4.308 -6.589 5.004 1.00 0.00 N ATOM 0 H ARG A 20 -4.835 0.172 2.902 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.527 -1.463 3.181 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.967 -1.512 1.798 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.759 -1.429 0.531 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.519 -3.764 1.389 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.814 -3.489 1.094 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.263 -3.655 3.301 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.675 -2.761 3.830 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.687 -5.217 2.962 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.310 -4.085 5.311 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.565 -5.450 6.403 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.006 -6.973 4.367 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.084 -7.078 5.871 1.00 0.00 H new ATOM 324 N ALA A 21 -2.384 1.063 1.100 1.00 0.00 N ATOM 325 CA ALA A 21 -1.464 1.859 0.306 1.00 0.00 C ATOM 326 C ALA A 21 -0.324 2.354 1.183 1.00 0.00 C ATOM 327 O ALA A 21 0.741 2.726 0.691 1.00 0.00 O ATOM 328 CB ALA A 21 -2.190 3.025 -0.349 1.00 0.00 C ATOM 0 H ALA A 21 -3.316 1.464 1.204 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.051 1.236 -0.487 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.483 3.609 -0.939 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.978 2.644 -0.999 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.630 3.659 0.421 1.00 0.00 H new ATOM 334 N ILE A 22 -0.553 2.337 2.494 1.00 0.00 N ATOM 335 CA ILE A 22 0.455 2.763 3.450 1.00 0.00 C ATOM 336 C ILE A 22 1.463 1.649 3.686 1.00 0.00 C ATOM 337 O ILE A 22 2.663 1.898 3.815 1.00 0.00 O ATOM 338 CB ILE A 22 -0.171 3.175 4.797 1.00 0.00 C ATOM 339 CG1 ILE A 22 -1.305 4.175 4.571 1.00 0.00 C ATOM 340 CG2 ILE A 22 0.889 3.768 5.714 1.00 0.00 C ATOM 341 CD1 ILE A 22 -0.825 5.587 4.311 1.00 0.00 C ATOM 0 H ILE A 22 -1.430 2.032 2.915 1.00 0.00 H new ATOM 0 HA ILE A 22 0.956 3.633 3.024 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.584 2.287 5.276 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.907 3.843 3.725 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.956 4.177 5.445 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.432 4.054 6.661 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.668 3.028 5.896 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.327 4.647 5.242 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.684 6.241 4.160 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.247 5.938 5.166 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.198 5.600 3.420 1.00 0.00 H new ATOM 353 N ASN A 23 0.976 0.410 3.721 1.00 0.00 N ATOM 354 CA ASN A 23 1.854 -0.728 3.921 1.00 0.00 C ATOM 355 C ASN A 23 2.591 -1.027 2.647 1.00 0.00 C ATOM 356 O ASN A 23 3.810 -1.197 2.633 1.00 0.00 O ATOM 357 CB ASN A 23 1.070 -1.951 4.367 1.00 0.00 C ATOM 358 CG ASN A 23 0.417 -2.693 3.219 1.00 0.00 C ATOM 359 OD1 ASN A 23 -0.708 -2.393 2.830 1.00 0.00 O ATOM 360 ND2 ASN A 23 1.125 -3.676 2.674 1.00 0.00 N ATOM 0 H ASN A 23 -0.011 0.176 3.614 1.00 0.00 H new ATOM 0 HA ASN A 23 2.568 -0.479 4.706 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.739 -2.630 4.896 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.301 -1.643 5.076 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.737 -4.216 1.900 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.057 -3.891 3.029 1.00 0.00 H new ATOM 367 N ILE A 24 1.842 -1.043 1.575 1.00 0.00 N ATOM 368 CA ILE A 24 2.405 -1.267 0.273 1.00 0.00 C ATOM 369 C ILE A 24 3.494 -0.236 0.048 1.00 0.00 C ATOM 370 O ILE A 24 4.514 -0.503 -0.587 1.00 0.00 O ATOM 371 CB ILE A 24 1.306 -1.175 -0.812 1.00 0.00 C ATOM 372 CG1 ILE A 24 1.276 -2.465 -1.623 1.00 0.00 C ATOM 373 CG2 ILE A 24 1.496 0.039 -1.707 1.00 0.00 C ATOM 374 CD1 ILE A 24 1.379 -3.696 -0.753 1.00 0.00 C ATOM 0 H ILE A 24 0.832 -0.902 1.581 1.00 0.00 H new ATOM 0 HA ILE A 24 2.834 -2.267 0.209 1.00 0.00 H new ATOM 0 HB ILE A 24 0.343 -1.048 -0.317 1.00 0.00 H new ATOM 0 HG12 ILE A 24 0.352 -2.507 -2.199 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.098 -2.460 -2.339 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.704 0.067 -2.455 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.457 0.946 -1.103 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.464 -0.024 -2.205 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.353 -4.588 -1.380 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.316 -3.671 -0.196 1.00 0.00 H new ATOM 0 HD13 ILE A 24 0.543 -3.719 -0.054 1.00 0.00 H new ATOM 386 N ALA A 25 3.264 0.943 0.612 1.00 0.00 N ATOM 387 CA ALA A 25 4.217 2.024 0.519 1.00 0.00 C ATOM 388 C ALA A 25 5.380 1.755 1.459 1.00 0.00 C ATOM 389 O ALA A 25 6.476 2.288 1.287 1.00 0.00 O ATOM 390 CB ALA A 25 3.555 3.354 0.844 1.00 0.00 C ATOM 0 H ALA A 25 2.420 1.168 1.139 1.00 0.00 H new ATOM 0 HA ALA A 25 4.593 2.082 -0.503 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.291 4.155 0.768 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.744 3.538 0.140 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.155 3.323 1.858 1.00 0.00 H new ATOM 396 N SER A 26 5.127 0.907 2.455 1.00 0.00 N ATOM 397 CA SER A 26 6.145 0.542 3.429 1.00 0.00 C ATOM 398 C SER A 26 7.076 -0.520 2.855 1.00 0.00 C ATOM 399 O SER A 26 8.264 -0.559 3.173 1.00 0.00 O ATOM 400 CB SER A 26 5.491 0.026 4.712 1.00 0.00 C ATOM 401 OG SER A 26 5.844 0.830 5.824 1.00 0.00 O ATOM 0 H SER A 26 4.222 0.461 2.606 1.00 0.00 H new ATOM 0 HA SER A 26 6.731 1.431 3.664 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.407 0.019 4.594 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.799 -1.004 4.892 1.00 0.00 H new ATOM 0 HG SER A 26 5.412 0.480 6.631 1.00 0.00 H new ATOM 407 N THR A 27 6.525 -1.379 2.001 1.00 0.00 N ATOM 408 CA THR A 27 7.302 -2.441 1.375 1.00 0.00 C ATOM 409 C THR A 27 8.221 -1.875 0.297 1.00 0.00 C ATOM 410 O THR A 27 9.316 -2.388 0.069 1.00 0.00 O ATOM 411 CB THR A 27 6.369 -3.494 0.770 1.00 0.00 C ATOM 412 OG1 THR A 27 5.839 -4.332 1.781 1.00 0.00 O ATOM 413 CG2 THR A 27 7.047 -4.381 -0.251 1.00 0.00 C ATOM 0 H THR A 27 5.543 -1.359 1.728 1.00 0.00 H new ATOM 0 HA THR A 27 7.918 -2.911 2.142 1.00 0.00 H new ATOM 0 HB THR A 27 5.582 -2.929 0.270 1.00 0.00 H new ATOM 0 HG1 THR A 27 5.244 -4.997 1.376 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.329 -5.104 -0.639 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.425 -3.769 -1.070 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.876 -4.910 0.220 1.00 0.00 H new ATOM 421 N ALA A 28 7.769 -0.810 -0.360 1.00 0.00 N ATOM 422 CA ALA A 28 8.555 -0.170 -1.410 1.00 0.00 C ATOM 423 C ALA A 28 9.772 0.535 -0.826 1.00 0.00 C ATOM 424 O ALA A 28 10.838 0.563 -1.441 1.00 0.00 O ATOM 425 CB ALA A 28 7.695 0.813 -2.190 1.00 0.00 C ATOM 0 H ALA A 28 6.864 -0.373 -0.184 1.00 0.00 H new ATOM 0 HA ALA A 28 8.907 -0.944 -2.092 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.295 1.282 -2.970 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.859 0.283 -2.646 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.314 1.579 -1.514 1.00 0.00 H new ATOM 431 N ASN A 29 9.612 1.099 0.367 1.00 0.00 N ATOM 432 CA ASN A 29 10.710 1.796 1.025 1.00 0.00 C ATOM 433 C ASN A 29 11.824 0.817 1.367 1.00 0.00 C ATOM 434 O ASN A 29 13.004 1.136 1.238 1.00 0.00 O ATOM 435 CB ASN A 29 10.220 2.518 2.286 1.00 0.00 C ATOM 436 CG ASN A 29 10.182 1.623 3.512 1.00 0.00 C ATOM 437 OD1 ASN A 29 11.143 0.917 3.817 1.00 0.00 O ATOM 438 ND2 ASN A 29 9.068 1.661 4.233 1.00 0.00 N ATOM 0 H ASN A 29 8.739 1.087 0.894 1.00 0.00 H new ATOM 0 HA ASN A 29 11.103 2.546 0.339 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.871 3.369 2.486 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.222 2.916 2.104 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.986 1.091 5.075 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.294 2.260 3.945 1.00 0.00 H new ATOM 445 N ASP A 30 11.438 -0.383 1.788 1.00 0.00 N ATOM 446 CA ASP A 30 12.405 -1.417 2.131 1.00 0.00 C ATOM 447 C ASP A 30 13.104 -1.915 0.873 1.00 0.00 C ATOM 448 O ASP A 30 14.252 -2.356 0.915 1.00 0.00 O ATOM 449 CB ASP A 30 11.713 -2.579 2.844 1.00 0.00 C ATOM 450 CG ASP A 30 12.696 -3.612 3.357 1.00 0.00 C ATOM 451 OD1 ASP A 30 13.436 -3.303 4.314 1.00 0.00 O ATOM 452 OD2 ASP A 30 12.728 -4.729 2.800 1.00 0.00 O ATOM 0 H ASP A 30 10.463 -0.662 1.899 1.00 0.00 H new ATOM 0 HA ASP A 30 13.149 -0.990 2.804 1.00 0.00 H new ATOM 0 HB2 ASP A 30 11.128 -2.193 3.679 1.00 0.00 H new ATOM 0 HB3 ASP A 30 11.013 -3.057 2.159 1.00 0.00 H new ATOM 457 N VAL A 31 12.398 -1.827 -0.249 1.00 0.00 N ATOM 458 CA VAL A 31 12.936 -2.250 -1.533 1.00 0.00 C ATOM 459 C VAL A 31 13.961 -1.244 -2.035 1.00 0.00 C ATOM 460 O VAL A 31 15.103 -1.594 -2.343 1.00 0.00 O ATOM 461 CB VAL A 31 11.815 -2.397 -2.581 1.00 0.00 C ATOM 462 CG1 VAL A 31 12.390 -2.485 -3.986 1.00 0.00 C ATOM 463 CG2 VAL A 31 10.955 -3.611 -2.272 1.00 0.00 C ATOM 0 H VAL A 31 11.446 -1.464 -0.293 1.00 0.00 H new ATOM 0 HA VAL A 31 13.415 -3.219 -1.389 1.00 0.00 H new ATOM 0 HB VAL A 31 11.186 -1.508 -2.533 1.00 0.00 H new ATOM 0 HG11 VAL A 31 11.578 -2.588 -4.706 1.00 0.00 H new ATOM 0 HG12 VAL A 31 12.956 -1.580 -4.205 1.00 0.00 H new ATOM 0 HG13 VAL A 31 13.049 -3.350 -4.056 1.00 0.00 H new ATOM 0 HG21 VAL A 31 10.169 -3.700 -3.021 1.00 0.00 H new ATOM 0 HG22 VAL A 31 11.574 -4.508 -2.287 1.00 0.00 H new ATOM 0 HG23 VAL A 31 10.505 -3.497 -1.286 1.00 0.00 H new ATOM 473 N PHE A 32 13.541 0.010 -2.105 1.00 0.00 N ATOM 474 CA PHE A 32 14.408 1.087 -2.559 1.00 0.00 C ATOM 475 C PHE A 32 15.620 1.225 -1.642 1.00 0.00 C ATOM 476 O PHE A 32 16.669 1.717 -2.055 1.00 0.00 O ATOM 477 CB PHE A 32 13.629 2.402 -2.610 1.00 0.00 C ATOM 478 CG PHE A 32 14.503 3.621 -2.644 1.00 0.00 C ATOM 479 CD1 PHE A 32 15.156 3.989 -3.809 1.00 0.00 C ATOM 480 CD2 PHE A 32 14.668 4.402 -1.511 1.00 0.00 C ATOM 481 CE1 PHE A 32 15.958 5.114 -3.844 1.00 0.00 C ATOM 482 CE2 PHE A 32 15.468 5.528 -1.540 1.00 0.00 C ATOM 483 CZ PHE A 32 16.114 5.884 -2.708 1.00 0.00 C ATOM 0 H PHE A 32 12.599 0.308 -1.851 1.00 0.00 H new ATOM 0 HA PHE A 32 14.762 0.847 -3.562 1.00 0.00 H new ATOM 0 HB2 PHE A 32 12.989 2.400 -3.492 1.00 0.00 H new ATOM 0 HB3 PHE A 32 12.974 2.460 -1.741 1.00 0.00 H new ATOM 0 HD1 PHE A 32 15.037 3.390 -4.700 1.00 0.00 H new ATOM 0 HD2 PHE A 32 14.166 4.127 -0.595 1.00 0.00 H new ATOM 0 HE1 PHE A 32 16.462 5.391 -4.758 1.00 0.00 H new ATOM 0 HE2 PHE A 32 15.588 6.129 -0.651 1.00 0.00 H new ATOM 0 HZ PHE A 32 16.740 6.763 -2.733 1.00 0.00 H new ATOM 493 N ASN A 33 15.469 0.781 -0.396 1.00 0.00 N ATOM 494 CA ASN A 33 16.556 0.849 0.575 1.00 0.00 C ATOM 495 C ASN A 33 17.543 -0.290 0.356 1.00 0.00 C ATOM 496 O ASN A 33 18.756 -0.085 0.356 1.00 0.00 O ATOM 497 CB ASN A 33 16.008 0.795 2.003 1.00 0.00 C ATOM 498 CG ASN A 33 16.467 1.969 2.844 1.00 0.00 C ATOM 499 OD1 ASN A 33 16.981 1.793 3.949 1.00 0.00 O ATOM 500 ND2 ASN A 33 16.282 3.177 2.325 1.00 0.00 N ATOM 0 H ASN A 33 14.607 0.372 -0.037 1.00 0.00 H new ATOM 0 HA ASN A 33 17.076 1.797 0.434 1.00 0.00 H new ATOM 0 HB2 ASN A 33 14.919 0.779 1.971 1.00 0.00 H new ATOM 0 HB3 ASN A 33 16.326 -0.134 2.476 1.00 0.00 H new ATOM 0 HD21 ASN A 33 16.570 4.005 2.846 1.00 0.00 H new ATOM 0 HD22 ASN A 33 15.852 3.277 1.405 1.00 0.00 H new ATOM 507 N PHE A 34 17.015 -1.490 0.162 1.00 0.00 N ATOM 508 CA PHE A 34 17.851 -2.659 -0.067 1.00 0.00 C ATOM 509 C PHE A 34 18.802 -2.403 -1.232 1.00 0.00 C ATOM 510 O PHE A 34 19.900 -2.958 -1.288 1.00 0.00 O ATOM 511 CB PHE A 34 16.975 -3.891 -0.338 1.00 0.00 C ATOM 512 CG PHE A 34 17.590 -4.892 -1.277 1.00 0.00 C ATOM 513 CD1 PHE A 34 18.811 -5.478 -0.986 1.00 0.00 C ATOM 514 CD2 PHE A 34 16.943 -5.246 -2.450 1.00 0.00 C ATOM 515 CE1 PHE A 34 19.377 -6.398 -1.848 1.00 0.00 C ATOM 516 CE2 PHE A 34 17.504 -6.165 -3.316 1.00 0.00 C ATOM 517 CZ PHE A 34 18.722 -6.742 -3.015 1.00 0.00 C ATOM 0 H PHE A 34 16.013 -1.679 0.159 1.00 0.00 H new ATOM 0 HA PHE A 34 18.446 -2.852 0.826 1.00 0.00 H new ATOM 0 HB2 PHE A 34 16.759 -4.384 0.610 1.00 0.00 H new ATOM 0 HB3 PHE A 34 16.022 -3.561 -0.751 1.00 0.00 H new ATOM 0 HD1 PHE A 34 19.327 -5.213 -0.075 1.00 0.00 H new ATOM 0 HD2 PHE A 34 15.990 -4.799 -2.690 1.00 0.00 H new ATOM 0 HE1 PHE A 34 20.330 -6.847 -1.610 1.00 0.00 H new ATOM 0 HE2 PHE A 34 16.990 -6.432 -4.228 1.00 0.00 H new ATOM 0 HZ PHE A 34 19.162 -7.461 -3.691 1.00 0.00 H new ATOM 527 N LEU A 35 18.368 -1.555 -2.159 1.00 0.00 N ATOM 528 CA LEU A 35 19.172 -1.216 -3.327 1.00 0.00 C ATOM 529 C LEU A 35 19.903 0.111 -3.130 1.00 0.00 C ATOM 530 O LEU A 35 20.740 0.496 -3.947 1.00 0.00 O ATOM 531 CB LEU A 35 18.283 -1.143 -4.570 1.00 0.00 C ATOM 532 CG LEU A 35 19.022 -1.248 -5.904 1.00 0.00 C ATOM 533 CD1 LEU A 35 19.817 -2.544 -5.973 1.00 0.00 C ATOM 534 CD2 LEU A 35 18.040 -1.159 -7.062 1.00 0.00 C ATOM 0 H LEU A 35 17.461 -1.089 -2.123 1.00 0.00 H new ATOM 0 HA LEU A 35 19.920 -1.998 -3.461 1.00 0.00 H new ATOM 0 HB2 LEU A 35 17.545 -1.944 -4.517 1.00 0.00 H new ATOM 0 HB3 LEU A 35 17.734 -0.202 -4.550 1.00 0.00 H new ATOM 0 HG LEU A 35 19.720 -0.414 -5.980 1.00 0.00 H new ATOM 0 HD11 LEU A 35 20.337 -2.602 -6.929 1.00 0.00 H new ATOM 0 HD12 LEU A 35 20.545 -2.568 -5.162 1.00 0.00 H new ATOM 0 HD13 LEU A 35 19.139 -3.392 -5.877 1.00 0.00 H new ATOM 0 HD21 LEU A 35 18.581 -1.235 -8.005 1.00 0.00 H new ATOM 0 HD22 LEU A 35 17.319 -1.973 -6.991 1.00 0.00 H new ATOM 0 HD23 LEU A 35 17.515 -0.205 -7.021 1.00 0.00 H new ATOM 546 N LYS A 36 19.581 0.807 -2.043 1.00 0.00 N ATOM 547 CA LYS A 36 20.208 2.092 -1.742 1.00 0.00 C ATOM 548 C LYS A 36 21.718 1.951 -1.612 1.00 0.00 C ATOM 549 O LYS A 36 22.477 2.710 -2.215 1.00 0.00 O ATOM 550 CB LYS A 36 19.620 2.683 -0.457 1.00 0.00 C ATOM 551 CG LYS A 36 20.529 3.691 0.229 1.00 0.00 C ATOM 552 CD LYS A 36 21.098 3.133 1.523 1.00 0.00 C ATOM 553 CE LYS A 36 21.611 4.240 2.429 1.00 0.00 C ATOM 554 NZ LYS A 36 23.096 4.227 2.535 1.00 0.00 N ATOM 0 H LYS A 36 18.890 0.504 -1.356 1.00 0.00 H new ATOM 0 HA LYS A 36 20.001 2.769 -2.571 1.00 0.00 H new ATOM 0 HB2 LYS A 36 18.671 3.165 -0.691 1.00 0.00 H new ATOM 0 HB3 LYS A 36 19.403 1.872 0.238 1.00 0.00 H new ATOM 0 HG2 LYS A 36 21.344 3.963 -0.441 1.00 0.00 H new ATOM 0 HG3 LYS A 36 19.971 4.603 0.439 1.00 0.00 H new ATOM 0 HD2 LYS A 36 20.329 2.562 2.044 1.00 0.00 H new ATOM 0 HD3 LYS A 36 21.909 2.441 1.296 1.00 0.00 H new ATOM 0 HE2 LYS A 36 21.283 5.206 2.044 1.00 0.00 H new ATOM 0 HE3 LYS A 36 21.175 4.128 3.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 23.406 4.997 3.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 23.408 3.315 2.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 23.513 4.360 1.591 1.00 0.00 H new ATOM 568 N PRO A 37 22.171 0.979 -0.816 1.00 0.00 N ATOM 569 CA PRO A 37 23.595 0.740 -0.598 1.00 0.00 C ATOM 570 C PRO A 37 24.241 -0.027 -1.746 1.00 0.00 C ATOM 571 O PRO A 37 24.261 -1.258 -1.751 1.00 0.00 O ATOM 572 CB PRO A 37 23.599 -0.090 0.678 1.00 0.00 C ATOM 573 CG PRO A 37 22.324 -0.857 0.628 1.00 0.00 C ATOM 574 CD PRO A 37 21.327 0.038 -0.058 1.00 0.00 C ATOM 0 HA PRO A 37 24.168 1.665 -0.531 1.00 0.00 H new ATOM 0 HB2 PRO A 37 24.461 -0.756 0.716 1.00 0.00 H new ATOM 0 HB3 PRO A 37 23.646 0.544 1.564 1.00 0.00 H new ATOM 0 HG2 PRO A 37 22.452 -1.791 0.080 1.00 0.00 H new ATOM 0 HG3 PRO A 37 21.987 -1.119 1.631 1.00 0.00 H new ATOM 0 HD2 PRO A 37 20.666 -0.527 -0.715 1.00 0.00 H new ATOM 0 HD3 PRO A 37 20.693 0.557 0.661 1.00 0.00 H new ATOM 582 N LYS A 38 24.770 0.710 -2.717 1.00 0.00 N ATOM 583 CA LYS A 38 25.421 0.103 -3.873 1.00 0.00 C ATOM 584 C LYS A 38 26.755 -0.520 -3.481 1.00 0.00 C ATOM 585 O LYS A 38 27.330 -1.306 -4.235 1.00 0.00 O ATOM 586 CB LYS A 38 25.638 1.148 -4.968 1.00 0.00 C ATOM 587 CG LYS A 38 26.049 2.511 -4.436 1.00 0.00 C ATOM 588 CD LYS A 38 27.010 3.210 -5.384 1.00 0.00 C ATOM 589 CE LYS A 38 27.467 4.548 -4.825 1.00 0.00 C ATOM 590 NZ LYS A 38 26.316 5.429 -4.482 1.00 0.00 N ATOM 0 H LYS A 38 24.761 1.730 -2.727 1.00 0.00 H new ATOM 0 HA LYS A 38 24.770 -0.684 -4.253 1.00 0.00 H new ATOM 0 HB2 LYS A 38 26.405 0.789 -5.654 1.00 0.00 H new ATOM 0 HB3 LYS A 38 24.719 1.254 -5.544 1.00 0.00 H new ATOM 0 HG2 LYS A 38 25.163 3.129 -4.292 1.00 0.00 H new ATOM 0 HG3 LYS A 38 26.519 2.395 -3.459 1.00 0.00 H new ATOM 0 HD2 LYS A 38 27.877 2.573 -5.561 1.00 0.00 H new ATOM 0 HD3 LYS A 38 26.525 3.363 -6.348 1.00 0.00 H new ATOM 0 HE2 LYS A 38 28.074 4.381 -3.935 1.00 0.00 H new ATOM 0 HE3 LYS A 38 28.102 5.049 -5.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 26.657 6.397 -4.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 25.635 5.432 -5.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 25.851 5.074 -3.622 1.00 0.00 H new ATOM 604 N LYS A 39 27.242 -0.166 -2.297 1.00 0.00 N ATOM 605 CA LYS A 39 28.509 -0.691 -1.803 1.00 0.00 C ATOM 606 C LYS A 39 28.278 -1.817 -0.801 1.00 0.00 C ATOM 607 O LYS A 39 29.215 -2.509 -0.403 1.00 0.00 O ATOM 608 CB LYS A 39 29.330 0.425 -1.156 1.00 0.00 C ATOM 609 CG LYS A 39 28.924 1.817 -1.609 1.00 0.00 C ATOM 610 CD LYS A 39 29.766 2.888 -0.937 1.00 0.00 C ATOM 611 CE LYS A 39 29.102 3.403 0.329 1.00 0.00 C ATOM 612 NZ LYS A 39 29.428 4.833 0.586 1.00 0.00 N ATOM 0 H LYS A 39 26.778 0.483 -1.661 1.00 0.00 H new ATOM 0 HA LYS A 39 29.063 -1.093 -2.651 1.00 0.00 H new ATOM 0 HB2 LYS A 39 29.227 0.360 -0.073 1.00 0.00 H new ATOM 0 HB3 LYS A 39 30.384 0.270 -1.386 1.00 0.00 H new ATOM 0 HG2 LYS A 39 29.031 1.894 -2.691 1.00 0.00 H new ATOM 0 HG3 LYS A 39 27.871 1.983 -1.380 1.00 0.00 H new ATOM 0 HD2 LYS A 39 30.748 2.482 -0.695 1.00 0.00 H new ATOM 0 HD3 LYS A 39 29.925 3.715 -1.629 1.00 0.00 H new ATOM 0 HE2 LYS A 39 28.021 3.287 0.245 1.00 0.00 H new ATOM 0 HE3 LYS A 39 29.423 2.799 1.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 28.956 5.145 1.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 30.457 4.941 0.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 29.099 5.413 -0.212 1.00 0.00 H new ATOM 626 N ARG A 40 27.024 -1.998 -0.399 1.00 0.00 N ATOM 627 CA ARG A 40 26.669 -3.042 0.553 1.00 0.00 C ATOM 628 C ARG A 40 27.143 -2.684 1.958 1.00 0.00 C ATOM 629 O ARG A 40 26.334 -2.439 2.852 1.00 0.00 O ATOM 630 CB ARG A 40 27.274 -4.380 0.122 1.00 0.00 C ATOM 631 CG ARG A 40 27.343 -4.557 -1.386 1.00 0.00 C ATOM 632 CD ARG A 40 28.768 -4.806 -1.852 1.00 0.00 C ATOM 633 NE ARG A 40 28.846 -5.908 -2.808 1.00 0.00 N ATOM 634 CZ ARG A 40 29.982 -6.327 -3.356 1.00 0.00 C ATOM 635 NH1 ARG A 40 31.128 -5.734 -3.051 1.00 0.00 N ATOM 636 NH2 ARG A 40 29.972 -7.340 -4.212 1.00 0.00 N ATOM 0 H ARG A 40 26.237 -1.434 -0.719 1.00 0.00 H new ATOM 0 HA ARG A 40 25.583 -3.130 0.569 1.00 0.00 H new ATOM 0 HB2 ARG A 40 28.279 -4.466 0.536 1.00 0.00 H new ATOM 0 HB3 ARG A 40 26.683 -5.191 0.548 1.00 0.00 H new ATOM 0 HG2 ARG A 40 26.710 -5.392 -1.685 1.00 0.00 H new ATOM 0 HG3 ARG A 40 26.949 -3.667 -1.876 1.00 0.00 H new ATOM 0 HD2 ARG A 40 29.163 -3.900 -2.311 1.00 0.00 H new ATOM 0 HD3 ARG A 40 29.398 -5.028 -0.990 1.00 0.00 H new ATOM 0 HE ARG A 40 27.981 -6.382 -3.069 1.00 0.00 H new ATOM 0 HH11 ARG A 40 31.140 -4.954 -2.394 1.00 0.00 H new ATOM 0 HH12 ARG A 40 31.998 -6.058 -3.473 1.00 0.00 H new ATOM 0 HH21 ARG A 40 29.092 -7.798 -4.450 1.00 0.00 H new ATOM 0 HH22 ARG A 40 30.844 -7.661 -4.632 1.00 0.00 H new ATOM 650 N LYS A 41 28.459 -2.652 2.145 1.00 0.00 N ATOM 651 CA LYS A 41 29.038 -2.321 3.441 1.00 0.00 C ATOM 652 C LYS A 41 28.228 -1.230 4.134 1.00 0.00 C ATOM 653 O LYS A 41 27.830 -0.248 3.507 1.00 0.00 O ATOM 654 CB LYS A 41 30.490 -1.865 3.274 1.00 0.00 C ATOM 655 CG LYS A 41 30.623 -0.491 2.635 1.00 0.00 C ATOM 656 CD LYS A 41 32.069 -0.172 2.291 1.00 0.00 C ATOM 657 CE LYS A 41 32.603 0.971 3.139 1.00 0.00 C ATOM 658 NZ LYS A 41 32.492 0.682 4.596 1.00 0.00 N ATOM 0 H LYS A 41 29.143 -2.851 1.415 1.00 0.00 H new ATOM 0 HA LYS A 41 29.015 -3.217 4.061 1.00 0.00 H new ATOM 0 HB2 LYS A 41 30.973 -1.851 4.251 1.00 0.00 H new ATOM 0 HB3 LYS A 41 31.024 -2.594 2.665 1.00 0.00 H new ATOM 0 HG2 LYS A 41 30.015 -0.449 1.731 1.00 0.00 H new ATOM 0 HG3 LYS A 41 30.235 0.267 3.316 1.00 0.00 H new ATOM 0 HD2 LYS A 41 32.685 -1.058 2.444 1.00 0.00 H new ATOM 0 HD3 LYS A 41 32.144 0.090 1.236 1.00 0.00 H new ATOM 0 HE2 LYS A 41 33.647 1.155 2.884 1.00 0.00 H new ATOM 0 HE3 LYS A 41 32.053 1.883 2.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 33.195 1.245 5.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 31.537 0.928 4.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 32.666 -0.330 4.764 1.00 0.00 H new ATOM 672 N ALA A 42 27.988 -1.407 5.429 1.00 0.00 N ATOM 673 CA ALA A 42 27.226 -0.435 6.204 1.00 0.00 C ATOM 674 C ALA A 42 26.671 -1.063 7.479 1.00 0.00 C ATOM 675 O ALA A 42 27.401 -1.084 8.492 1.00 0.00 O ATOM 676 CB ALA A 42 26.097 0.146 5.365 1.00 0.00 C ATOM 677 OXT ALA A 42 25.512 -1.526 7.454 1.00 0.00 O ATOM 0 H ALA A 42 28.310 -2.214 5.963 1.00 0.00 H new ATOM 0 HA ALA A 42 27.901 0.371 6.490 1.00 0.00 H new ATOM 0 HB1 ALA A 42 25.538 0.870 5.958 1.00 0.00 H new ATOM 0 HB2 ALA A 42 26.513 0.640 4.487 1.00 0.00 H new ATOM 0 HB3 ALA A 42 25.430 -0.655 5.048 1.00 0.00 H new TER 683 ALA A 42