USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 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 21 CYS SG : rot -109:sc= -2.07! USER MOD Set 1.2: A 25 CYS SG : rot 137:sc= 0.886 USER MOD Set 1.3: A 48 CYS SG : rot -68:sc= 1.08 USER MOD Set 1.4: A 50 ASN : amide:sc=-0.00626 X(o=-1.1,f=-1.6) USER MOD Set 1.5: A 51 CYS SG : rot 34:sc= -0.976 USER MOD Set 2.1: A 3 CYS SG : rot -135:sc= -1.82 USER MOD Set 2.2: A 8 CYS SG : rot 129:sc= 1.33 USER MOD Set 2.3: A 30 HIS : no HD1:sc= -0.816 K(o=-6.9,f=-8.8) USER MOD Set 2.4: A 33 CYS SG : rot -23:sc= -5.58! USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -1.97! K(o=-2!,f=-0.81) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.295 X(o=-0.29,f=-0.42) USER MOD Single : A 31 GLN : amide:sc= -4.51! C(o=-4.5!,f=-8.7!) USER MOD Single : A 37 SER OG : rot 180:sc= 0.014 USER MOD Single : A 40 MET CE :methyl 177:sc= -1.65 (180deg=-1.94) USER MOD Single : A 43 ASN : amide:sc= -0.0136 K(o=-0.014,f=-1) USER MOD Single : A 46 TYR OH : rot 30:sc= -0.0215 USER MOD ----------------------------------------------------------------- ATOM 11 N VAL A 2 -10.385 6.626 1.661 1.00 0.00 N ATOM 12 CA VAL A 2 -9.407 6.678 0.603 1.00 0.00 C ATOM 13 C VAL A 2 -8.050 6.569 1.255 1.00 0.00 C ATOM 14 O VAL A 2 -7.842 7.147 2.310 1.00 0.00 O ATOM 15 CB VAL A 2 -9.513 8.008 -0.218 1.00 0.00 C ATOM 16 CG1 VAL A 2 -8.502 8.049 -1.356 1.00 0.00 C ATOM 17 CG2 VAL A 2 -10.929 8.215 -0.757 1.00 0.00 C ATOM 0 HA VAL A 2 -9.575 5.864 -0.102 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.282 8.824 0.466 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.607 8.987 -1.902 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.493 7.976 -0.949 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.681 7.213 -2.032 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.971 9.146 -1.322 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.196 7.383 -1.409 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.631 8.264 0.075 1.00 0.00 H new ATOM 27 N CYS A 3 -7.144 5.830 0.665 1.00 0.00 N ATOM 28 CA CYS A 3 -5.858 5.627 1.292 1.00 0.00 C ATOM 29 C CYS A 3 -4.832 6.640 0.724 1.00 0.00 C ATOM 30 O CYS A 3 -5.189 7.540 -0.055 1.00 0.00 O ATOM 31 CB CYS A 3 -5.377 4.183 1.058 1.00 0.00 C ATOM 32 SG CYS A 3 -4.229 3.984 -0.325 1.00 0.00 S ATOM 0 H CYS A 3 -7.267 5.365 -0.234 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.953 5.789 2.366 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.895 3.823 1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.246 3.548 0.885 1.00 0.00 H new ATOM 0 HG CYS A 3 -4.570 2.944 -1.026 1.00 0.00 H new ATOM 37 N ALA A 4 -3.581 6.468 1.095 1.00 0.00 N ATOM 38 CA ALA A 4 -2.513 7.312 0.616 1.00 0.00 C ATOM 39 C ALA A 4 -1.908 6.685 -0.639 1.00 0.00 C ATOM 40 O ALA A 4 -1.521 5.535 -0.621 1.00 0.00 O ATOM 41 CB ALA A 4 -1.437 7.470 1.683 1.00 0.00 C ATOM 0 H ALA A 4 -3.278 5.737 1.739 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.914 8.298 0.383 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.640 8.110 1.304 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.872 7.922 2.574 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.028 6.492 1.935 1.00 0.00 H new ATOM 47 N ALA A 5 -1.953 7.416 -1.737 1.00 0.00 N ATOM 48 CA ALA A 5 -1.290 7.064 -2.996 1.00 0.00 C ATOM 49 C ALA A 5 -1.524 8.183 -3.969 1.00 0.00 C ATOM 50 O ALA A 5 -2.560 8.840 -3.896 1.00 0.00 O ATOM 51 CB ALA A 5 -1.836 5.743 -3.594 1.00 0.00 C ATOM 0 H ALA A 5 -2.464 8.297 -1.788 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.227 6.917 -2.802 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.315 5.523 -4.526 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.674 4.929 -2.887 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.903 5.846 -3.790 1.00 0.00 H new ATOM 57 N GLN A 6 -0.541 8.433 -4.836 1.00 0.00 N ATOM 58 CA GLN A 6 -0.661 9.418 -5.934 1.00 0.00 C ATOM 59 C GLN A 6 -1.981 9.221 -6.704 1.00 0.00 C ATOM 60 O GLN A 6 -2.667 10.179 -7.037 1.00 0.00 O ATOM 61 CB GLN A 6 0.530 9.231 -6.893 1.00 0.00 C ATOM 62 CG GLN A 6 1.892 9.535 -6.309 1.00 0.00 C ATOM 63 CD GLN A 6 3.009 9.046 -7.212 1.00 0.00 C ATOM 64 OE1 GLN A 6 3.472 7.922 -7.069 1.00 0.00 O ATOM 65 NE2 GLN A 6 3.424 9.855 -8.143 1.00 0.00 N ATOM 0 H GLN A 6 0.364 7.963 -4.804 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.658 10.424 -5.516 1.00 0.00 H new ATOM 0 HB2 GLN A 6 0.529 8.201 -7.249 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.377 9.869 -7.763 1.00 0.00 H new ATOM 0 HG2 GLN A 6 1.991 10.610 -6.156 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.982 9.064 -5.330 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.014 10.785 -8.231 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.160 9.559 -8.785 1.00 0.00 H new ATOM 74 N ASN A 7 -2.308 7.982 -6.968 1.00 0.00 N ATOM 75 CA ASN A 7 -3.587 7.655 -7.567 1.00 0.00 C ATOM 76 C ASN A 7 -4.143 6.408 -6.938 1.00 0.00 C ATOM 77 O ASN A 7 -3.717 5.291 -7.259 1.00 0.00 O ATOM 78 CB ASN A 7 -3.504 7.525 -9.095 1.00 0.00 C ATOM 79 CG ASN A 7 -4.871 7.296 -9.756 1.00 0.00 C ATOM 80 OD1 ASN A 7 -5.575 8.238 -10.094 1.00 0.00 O ATOM 81 ND2 ASN A 7 -5.244 6.052 -9.957 1.00 0.00 N ATOM 0 H ASN A 7 -1.709 7.178 -6.779 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.268 8.483 -7.371 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.055 8.429 -9.507 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.842 6.697 -9.348 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -6.139 5.854 -10.404 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.638 5.285 -9.666 1.00 0.00 H new ATOM 88 N CYS A 8 -5.062 6.574 -6.014 1.00 0.00 N ATOM 89 CA CYS A 8 -5.639 5.440 -5.386 1.00 0.00 C ATOM 90 C CYS A 8 -6.881 4.994 -6.117 1.00 0.00 C ATOM 91 O CYS A 8 -7.847 5.734 -6.250 1.00 0.00 O ATOM 92 CB CYS A 8 -5.916 5.641 -3.888 1.00 0.00 C ATOM 93 SG CYS A 8 -6.683 4.187 -3.095 1.00 0.00 S ATOM 0 H CYS A 8 -5.413 7.477 -5.694 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.893 4.647 -5.446 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.980 5.872 -3.380 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.570 6.504 -3.759 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.015 3.874 -2.025 1.00 0.00 H new ATOM 98 N GLN A 9 -6.833 3.765 -6.576 1.00 0.00 N ATOM 99 CA GLN A 9 -7.922 3.116 -7.314 1.00 0.00 C ATOM 100 C GLN A 9 -9.108 2.804 -6.378 1.00 0.00 C ATOM 101 O GLN A 9 -10.170 2.409 -6.826 1.00 0.00 O ATOM 102 CB GLN A 9 -7.375 1.806 -7.896 1.00 0.00 C ATOM 103 CG GLN A 9 -6.142 1.987 -8.777 1.00 0.00 C ATOM 104 CD GLN A 9 -5.588 0.678 -9.288 1.00 0.00 C ATOM 105 OE1 GLN A 9 -6.318 -0.289 -9.493 1.00 0.00 O ATOM 106 NE2 GLN A 9 -4.291 0.624 -9.477 1.00 0.00 N ATOM 0 H GLN A 9 -6.020 3.163 -6.450 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.278 3.779 -8.103 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.128 1.131 -7.076 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.159 1.324 -8.480 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.397 2.623 -9.624 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.369 2.506 -8.210 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.715 1.446 -9.297 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.859 -0.240 -9.804 1.00 0.00 H new ATOM 115 N ARG A 10 -8.867 3.013 -5.075 1.00 0.00 N ATOM 116 CA ARG A 10 -9.792 2.707 -3.977 1.00 0.00 C ATOM 117 C ARG A 10 -10.368 1.264 -4.084 1.00 0.00 C ATOM 118 O ARG A 10 -11.579 1.067 -4.077 1.00 0.00 O ATOM 119 CB ARG A 10 -10.905 3.775 -3.880 1.00 0.00 C ATOM 120 CG ARG A 10 -11.720 3.703 -2.591 1.00 0.00 C ATOM 121 CD ARG A 10 -12.804 4.774 -2.532 1.00 0.00 C ATOM 122 NE ARG A 10 -13.496 4.761 -1.229 1.00 0.00 N ATOM 123 CZ ARG A 10 -14.660 5.371 -0.963 1.00 0.00 C ATOM 124 NH1 ARG A 10 -15.301 6.041 -1.911 1.00 0.00 N ATOM 125 NH2 ARG A 10 -15.180 5.306 0.258 1.00 0.00 N ATOM 0 H ARG A 10 -7.989 3.415 -4.746 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.225 2.740 -3.047 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -10.454 4.764 -3.958 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -11.578 3.663 -4.730 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -12.180 2.718 -2.509 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -11.054 3.816 -1.736 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -12.360 5.755 -2.701 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -13.526 4.609 -3.332 1.00 0.00 H new ATOM 0 HE ARG A 10 -13.053 4.246 -0.468 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -14.909 6.095 -2.851 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -16.186 6.502 -1.700 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.694 4.792 0.993 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -16.065 5.770 0.461 1.00 0.00 H new ATOM 139 N PRO A 11 -9.481 0.210 -4.188 1.00 0.00 N ATOM 140 CA PRO A 11 -9.936 -1.170 -4.283 1.00 0.00 C ATOM 141 C PRO A 11 -10.443 -1.668 -2.947 1.00 0.00 C ATOM 142 O PRO A 11 -9.756 -1.514 -1.902 1.00 0.00 O ATOM 143 CB PRO A 11 -8.673 -1.958 -4.680 1.00 0.00 C ATOM 144 CG PRO A 11 -7.666 -0.924 -5.026 1.00 0.00 C ATOM 145 CD PRO A 11 -8.022 0.280 -4.226 1.00 0.00 C ATOM 0 HA PRO A 11 -10.756 -1.280 -4.993 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.327 -2.587 -3.860 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.869 -2.617 -5.526 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.659 -1.266 -4.789 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.685 -0.703 -6.093 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.587 0.247 -3.227 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.671 1.199 -4.696 1.00 0.00 H new ATOM 153 N CYS A 12 -11.600 -2.275 -2.966 1.00 0.00 N ATOM 154 CA CYS A 12 -12.200 -2.794 -1.778 1.00 0.00 C ATOM 155 C CYS A 12 -12.528 -4.271 -1.962 1.00 0.00 C ATOM 156 O CYS A 12 -13.381 -4.624 -2.757 1.00 0.00 O ATOM 157 CB CYS A 12 -13.474 -1.995 -1.431 1.00 0.00 C ATOM 158 SG CYS A 12 -14.280 -2.470 0.121 1.00 0.00 S ATOM 0 H CYS A 12 -12.150 -2.421 -3.812 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.496 -2.694 -0.952 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -13.218 -0.937 -1.380 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -14.190 -2.111 -2.245 1.00 0.00 H new ATOM 0 HG CYS A 12 -15.333 -1.731 0.307 1.00 0.00 H new ATOM 164 N LYS A 13 -11.799 -5.110 -1.264 1.00 0.00 N ATOM 165 CA LYS A 13 -12.055 -6.535 -1.226 1.00 0.00 C ATOM 166 C LYS A 13 -11.899 -6.973 0.193 1.00 0.00 C ATOM 167 O LYS A 13 -11.236 -6.281 0.968 1.00 0.00 O ATOM 168 CB LYS A 13 -11.107 -7.351 -2.130 1.00 0.00 C ATOM 169 CG LYS A 13 -11.182 -7.039 -3.619 1.00 0.00 C ATOM 170 CD LYS A 13 -10.346 -8.021 -4.408 1.00 0.00 C ATOM 171 CE LYS A 13 -10.379 -7.727 -5.901 1.00 0.00 C ATOM 172 NZ LYS A 13 -9.710 -8.805 -6.679 1.00 0.00 N ATOM 0 H LYS A 13 -11.001 -4.821 -0.699 1.00 0.00 H new ATOM 0 HA LYS A 13 -13.060 -6.717 -1.606 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.083 -7.186 -1.794 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.322 -8.410 -1.988 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.218 -7.083 -3.954 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.831 -6.024 -3.802 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.316 -7.986 -4.054 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.710 -9.033 -4.230 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.413 -7.625 -6.231 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.887 -6.775 -6.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.749 -8.576 -7.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.717 -8.884 -6.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.196 -9.709 -6.509 1.00 0.00 H new ATOM 186 N ASP A 14 -12.521 -8.073 0.549 1.00 0.00 N ATOM 187 CA ASP A 14 -12.436 -8.590 1.912 1.00 0.00 C ATOM 188 C ASP A 14 -11.035 -9.087 2.197 1.00 0.00 C ATOM 189 O ASP A 14 -10.416 -8.731 3.199 1.00 0.00 O ATOM 190 CB ASP A 14 -13.449 -9.719 2.137 1.00 0.00 C ATOM 191 CG ASP A 14 -14.881 -9.281 1.889 1.00 0.00 C ATOM 192 OD1 ASP A 14 -15.530 -8.742 2.806 1.00 0.00 O ATOM 193 OD2 ASP A 14 -15.356 -9.487 0.769 1.00 0.00 O ATOM 0 H ASP A 14 -13.094 -8.634 -0.081 1.00 0.00 H new ATOM 0 HA ASP A 14 -12.673 -7.776 2.597 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -13.209 -10.553 1.477 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -13.357 -10.085 3.160 1.00 0.00 H new ATOM 198 N LYS A 15 -10.519 -9.907 1.322 1.00 0.00 N ATOM 199 CA LYS A 15 -9.192 -10.436 1.491 1.00 0.00 C ATOM 200 C LYS A 15 -8.207 -9.716 0.569 1.00 0.00 C ATOM 201 O LYS A 15 -8.074 -10.050 -0.608 1.00 0.00 O ATOM 202 CB LYS A 15 -9.223 -11.952 1.238 1.00 0.00 C ATOM 203 CG LYS A 15 -7.925 -12.724 1.462 1.00 0.00 C ATOM 204 CD LYS A 15 -8.201 -14.218 1.268 1.00 0.00 C ATOM 205 CE LYS A 15 -6.970 -15.090 1.469 1.00 0.00 C ATOM 206 NZ LYS A 15 -7.288 -16.541 1.311 1.00 0.00 N ATOM 0 H LYS A 15 -11.000 -10.225 0.480 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.848 -10.266 2.511 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.989 -12.386 1.880 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.540 -12.116 0.208 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.160 -12.387 0.762 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.543 -12.538 2.466 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.977 -14.531 1.967 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.592 -14.380 0.264 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.202 -14.806 0.750 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.558 -14.914 2.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.425 -17.103 1.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.003 -16.818 2.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.658 -16.713 0.354 1.00 0.00 H new ATOM 220 N VAL A 16 -7.588 -8.676 1.104 1.00 0.00 N ATOM 221 CA VAL A 16 -6.575 -7.907 0.396 1.00 0.00 C ATOM 222 C VAL A 16 -5.647 -7.185 1.381 1.00 0.00 C ATOM 223 O VAL A 16 -6.098 -6.492 2.296 1.00 0.00 O ATOM 224 CB VAL A 16 -7.178 -6.895 -0.652 1.00 0.00 C ATOM 225 CG1 VAL A 16 -8.162 -5.947 0.003 1.00 0.00 C ATOM 226 CG2 VAL A 16 -6.060 -6.099 -1.324 1.00 0.00 C ATOM 0 H VAL A 16 -7.775 -8.339 2.048 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.991 -8.628 -0.176 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.711 -7.474 -1.406 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.560 -5.262 -0.745 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.979 -6.518 0.444 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.655 -5.378 0.783 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.491 -5.404 -2.045 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.506 -5.541 -0.569 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.385 -6.783 -1.838 1.00 0.00 H new ATOM 236 N ASP A 17 -4.382 -7.453 1.234 1.00 0.00 N ATOM 237 CA ASP A 17 -3.318 -6.837 2.034 1.00 0.00 C ATOM 238 C ASP A 17 -3.113 -5.355 1.724 1.00 0.00 C ATOM 239 O ASP A 17 -3.433 -4.862 0.624 1.00 0.00 O ATOM 240 CB ASP A 17 -2.011 -7.574 1.822 1.00 0.00 C ATOM 241 CG ASP A 17 -2.143 -9.034 2.082 1.00 0.00 C ATOM 242 OD1 ASP A 17 -2.496 -9.760 1.125 1.00 0.00 O ATOM 243 OD2 ASP A 17 -1.937 -9.460 3.214 1.00 0.00 O ATOM 0 H ASP A 17 -4.035 -8.119 0.544 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.636 -6.912 3.074 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.669 -7.418 0.799 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.249 -7.156 2.480 1.00 0.00 H new ATOM 248 N TRP A 18 -2.535 -4.676 2.688 1.00 0.00 N ATOM 249 CA TRP A 18 -2.259 -3.248 2.668 1.00 0.00 C ATOM 250 C TRP A 18 -0.833 -3.046 3.132 1.00 0.00 C ATOM 251 O TRP A 18 -0.276 -3.928 3.787 1.00 0.00 O ATOM 252 CB TRP A 18 -3.200 -2.512 3.641 1.00 0.00 C ATOM 253 CG TRP A 18 -4.664 -2.501 3.269 1.00 0.00 C ATOM 254 CD1 TRP A 18 -5.484 -3.572 3.104 1.00 0.00 C ATOM 255 CD2 TRP A 18 -5.478 -1.344 3.084 1.00 0.00 C ATOM 256 NE1 TRP A 18 -6.754 -3.159 2.783 1.00 0.00 N ATOM 257 CE2 TRP A 18 -6.783 -1.786 2.783 1.00 0.00 C ATOM 258 CE3 TRP A 18 -5.225 0.034 3.136 1.00 0.00 C ATOM 259 CZ2 TRP A 18 -7.828 -0.903 2.543 1.00 0.00 C ATOM 260 CZ3 TRP A 18 -6.261 0.907 2.899 1.00 0.00 C ATOM 261 CH2 TRP A 18 -7.551 0.441 2.607 1.00 0.00 C ATOM 0 H TRP A 18 -2.227 -5.122 3.552 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.409 -2.856 1.662 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.100 -2.968 4.626 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -2.861 -1.480 3.731 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.180 -4.603 3.210 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.544 -3.771 2.579 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.235 0.403 3.358 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.821 -1.260 2.315 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.078 1.971 2.938 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.343 1.153 2.429 1.00 0.00 H new ATOM 272 N VAL A 19 -0.236 -1.916 2.816 1.00 0.00 N ATOM 273 CA VAL A 19 1.124 -1.643 3.225 1.00 0.00 C ATOM 274 C VAL A 19 1.225 -0.263 3.860 1.00 0.00 C ATOM 275 O VAL A 19 0.695 0.713 3.338 1.00 0.00 O ATOM 276 CB VAL A 19 2.159 -1.758 2.050 1.00 0.00 C ATOM 277 CG1 VAL A 19 2.287 -3.183 1.560 1.00 0.00 C ATOM 278 CG2 VAL A 19 1.787 -0.850 0.885 1.00 0.00 C ATOM 0 H VAL A 19 -0.674 -1.170 2.275 1.00 0.00 H new ATOM 0 HA VAL A 19 1.380 -2.410 3.956 1.00 0.00 H new ATOM 0 HB VAL A 19 3.121 -1.437 2.450 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.012 -3.224 0.747 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.623 -3.820 2.378 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.319 -3.533 1.201 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.526 -0.956 0.091 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.804 -1.129 0.506 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.765 0.186 1.224 1.00 0.00 H new ATOM 288 N GLN A 20 1.843 -0.214 4.994 1.00 0.00 N ATOM 289 CA GLN A 20 2.110 1.032 5.674 1.00 0.00 C ATOM 290 C GLN A 20 3.532 1.429 5.373 1.00 0.00 C ATOM 291 O GLN A 20 4.404 0.569 5.308 1.00 0.00 O ATOM 292 CB GLN A 20 1.884 0.888 7.207 1.00 0.00 C ATOM 293 CG GLN A 20 2.242 2.138 8.001 1.00 0.00 C ATOM 294 CD GLN A 20 1.988 2.012 9.494 1.00 0.00 C ATOM 295 OE1 GLN A 20 1.082 1.301 9.936 1.00 0.00 O ATOM 296 NE2 GLN A 20 2.786 2.690 10.275 1.00 0.00 N ATOM 0 H GLN A 20 2.184 -1.039 5.487 1.00 0.00 H new ATOM 0 HA GLN A 20 1.425 1.804 5.323 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.838 0.640 7.389 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.478 0.052 7.576 1.00 0.00 H new ATOM 0 HG2 GLN A 20 3.295 2.370 7.840 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.667 2.979 7.614 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.524 3.267 9.872 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.671 2.642 11.287 1.00 0.00 H new ATOM 305 N CYS A 21 3.779 2.700 5.118 1.00 0.00 N ATOM 306 CA CYS A 21 5.140 3.099 4.888 1.00 0.00 C ATOM 307 C CYS A 21 5.817 3.439 6.208 1.00 0.00 C ATOM 308 O CYS A 21 5.551 4.494 6.824 1.00 0.00 O ATOM 309 CB CYS A 21 5.272 4.240 3.852 1.00 0.00 C ATOM 310 SG CYS A 21 4.543 5.820 4.304 1.00 0.00 S ATOM 0 H CYS A 21 3.081 3.442 5.067 1.00 0.00 H new ATOM 0 HA CYS A 21 5.658 2.250 4.443 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.332 4.398 3.651 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.817 3.908 2.919 1.00 0.00 H new ATOM 0 HG CYS A 21 3.486 6.034 3.578 1.00 0.00 H new ATOM 315 N ASP A 22 6.718 2.569 6.622 1.00 0.00 N ATOM 316 CA ASP A 22 7.438 2.701 7.901 1.00 0.00 C ATOM 317 C ASP A 22 8.620 3.626 7.773 1.00 0.00 C ATOM 318 O ASP A 22 9.546 3.599 8.574 1.00 0.00 O ATOM 319 CB ASP A 22 7.887 1.331 8.427 1.00 0.00 C ATOM 320 CG ASP A 22 6.732 0.485 8.923 1.00 0.00 C ATOM 321 OD1 ASP A 22 6.354 0.636 10.101 1.00 0.00 O ATOM 322 OD2 ASP A 22 6.198 -0.328 8.150 1.00 0.00 O ATOM 0 H ASP A 22 6.982 1.742 6.087 1.00 0.00 H new ATOM 0 HA ASP A 22 6.744 3.135 8.620 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.409 0.796 7.634 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.601 1.475 9.238 1.00 0.00 H new ATOM 327 N GLY A 23 8.548 4.497 6.796 1.00 0.00 N ATOM 328 CA GLY A 23 9.594 5.429 6.583 1.00 0.00 C ATOM 329 C GLY A 23 9.331 6.734 7.322 1.00 0.00 C ATOM 330 O GLY A 23 10.197 7.587 7.392 1.00 0.00 O ATOM 0 H GLY A 23 7.768 4.569 6.142 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.539 5.002 6.920 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.696 5.627 5.516 1.00 0.00 H new ATOM 334 N GLY A 24 8.115 6.891 7.868 1.00 0.00 N ATOM 335 CA GLY A 24 7.835 8.088 8.631 1.00 0.00 C ATOM 336 C GLY A 24 6.440 8.698 8.420 1.00 0.00 C ATOM 337 O GLY A 24 6.030 9.544 9.206 1.00 0.00 O ATOM 0 H GLY A 24 7.346 6.225 7.794 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.956 7.859 9.690 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.583 8.840 8.380 1.00 0.00 H new ATOM 341 N CYS A 25 5.703 8.295 7.377 1.00 0.00 N ATOM 342 CA CYS A 25 4.358 8.910 7.165 1.00 0.00 C ATOM 343 C CYS A 25 3.334 8.127 7.963 1.00 0.00 C ATOM 344 O CYS A 25 2.312 8.656 8.371 1.00 0.00 O ATOM 345 CB CYS A 25 3.926 8.875 5.690 1.00 0.00 C ATOM 346 SG CYS A 25 5.154 9.425 4.504 1.00 0.00 S ATOM 0 H CYS A 25 5.980 7.589 6.695 1.00 0.00 H new ATOM 0 HA CYS A 25 4.419 9.951 7.484 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.638 7.854 5.439 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.036 9.494 5.577 1.00 0.00 H new ATOM 0 HG CYS A 25 5.159 8.623 3.481 1.00 0.00 H new ATOM 351 N ASP A 26 3.643 6.833 8.162 1.00 0.00 N ATOM 352 CA ASP A 26 2.773 5.870 8.859 1.00 0.00 C ATOM 353 C ASP A 26 1.420 5.724 8.173 1.00 0.00 C ATOM 354 O ASP A 26 0.448 5.252 8.775 1.00 0.00 O ATOM 355 CB ASP A 26 2.573 6.228 10.350 1.00 0.00 C ATOM 356 CG ASP A 26 3.862 6.258 11.143 1.00 0.00 C ATOM 357 OD1 ASP A 26 4.338 5.189 11.543 1.00 0.00 O ATOM 358 OD2 ASP A 26 4.383 7.353 11.386 1.00 0.00 O ATOM 0 H ASP A 26 4.518 6.421 7.838 1.00 0.00 H new ATOM 0 HA ASP A 26 3.291 4.912 8.809 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.090 7.203 10.420 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.895 5.504 10.801 1.00 0.00 H new ATOM 363 N GLU A 27 1.362 6.080 6.895 1.00 0.00 N ATOM 364 CA GLU A 27 0.124 5.980 6.156 1.00 0.00 C ATOM 365 C GLU A 27 -0.033 4.616 5.508 1.00 0.00 C ATOM 366 O GLU A 27 0.941 3.855 5.376 1.00 0.00 O ATOM 367 CB GLU A 27 -0.044 7.101 5.127 1.00 0.00 C ATOM 368 CG GLU A 27 -0.128 8.494 5.739 1.00 0.00 C ATOM 369 CD GLU A 27 -0.501 9.551 4.717 1.00 0.00 C ATOM 370 OE1 GLU A 27 0.396 10.090 4.043 1.00 0.00 O ATOM 371 OE2 GLU A 27 -1.720 9.849 4.578 1.00 0.00 O ATOM 0 H GLU A 27 2.153 6.436 6.359 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.676 6.101 6.887 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.794 7.071 4.431 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.947 6.915 4.546 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.865 8.492 6.542 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.832 8.749 6.189 1.00 0.00 H new ATOM 378 N TRP A 28 -1.247 4.334 5.108 1.00 0.00 N ATOM 379 CA TRP A 28 -1.630 3.062 4.547 1.00 0.00 C ATOM 380 C TRP A 28 -1.888 3.174 3.060 1.00 0.00 C ATOM 381 O TRP A 28 -2.631 4.050 2.610 1.00 0.00 O ATOM 382 CB TRP A 28 -2.857 2.523 5.285 1.00 0.00 C ATOM 383 CG TRP A 28 -2.564 2.163 6.717 1.00 0.00 C ATOM 384 CD1 TRP A 28 -2.275 3.018 7.742 1.00 0.00 C ATOM 385 CD2 TRP A 28 -2.536 0.849 7.276 1.00 0.00 C ATOM 386 NE1 TRP A 28 -2.053 2.319 8.893 1.00 0.00 N ATOM 387 CE2 TRP A 28 -2.219 0.982 8.642 1.00 0.00 C ATOM 388 CE3 TRP A 28 -2.751 -0.431 6.754 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -2.096 -0.118 9.489 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -2.642 -1.517 7.599 1.00 0.00 C ATOM 391 CH2 TRP A 28 -2.316 -1.351 8.956 1.00 0.00 C ATOM 0 H TRP A 28 -2.017 5.000 5.165 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.807 2.359 4.676 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.649 3.271 5.258 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.232 1.643 4.763 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.229 4.093 7.654 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.804 2.726 9.794 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.997 -0.567 5.711 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.836 0.003 10.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.810 -2.511 7.211 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -2.238 -2.222 9.590 1.00 0.00 H new ATOM 402 N PHE A 29 -1.252 2.294 2.314 1.00 0.00 N ATOM 403 CA PHE A 29 -1.334 2.263 0.871 1.00 0.00 C ATOM 404 C PHE A 29 -1.857 0.889 0.432 1.00 0.00 C ATOM 405 O PHE A 29 -1.777 -0.091 1.181 1.00 0.00 O ATOM 406 CB PHE A 29 0.088 2.459 0.261 1.00 0.00 C ATOM 407 CG PHE A 29 0.861 3.663 0.780 1.00 0.00 C ATOM 408 CD1 PHE A 29 1.390 3.654 2.055 1.00 0.00 C ATOM 409 CD2 PHE A 29 1.085 4.778 -0.014 1.00 0.00 C ATOM 410 CE1 PHE A 29 2.095 4.718 2.531 1.00 0.00 C ATOM 411 CE2 PHE A 29 1.800 5.854 0.465 1.00 0.00 C ATOM 412 CZ PHE A 29 2.306 5.821 1.746 1.00 0.00 C ATOM 0 H PHE A 29 -0.652 1.567 2.703 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.999 3.056 0.531 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.675 1.561 0.455 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.009 2.550 -0.821 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.243 2.789 2.685 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.694 4.803 -1.020 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.491 4.692 3.535 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.963 6.719 -0.161 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.866 6.661 2.130 1.00 0.00 H new ATOM 422 N HIS A 30 -2.396 0.828 -0.761 1.00 0.00 N ATOM 423 CA HIS A 30 -2.825 -0.441 -1.367 1.00 0.00 C ATOM 424 C HIS A 30 -1.738 -0.900 -2.274 1.00 0.00 C ATOM 425 O HIS A 30 -1.172 -0.079 -2.989 1.00 0.00 O ATOM 426 CB HIS A 30 -4.083 -0.268 -2.227 1.00 0.00 C ATOM 427 CG HIS A 30 -5.362 -0.065 -1.528 1.00 0.00 C ATOM 428 ND1 HIS A 30 -5.940 1.163 -1.426 1.00 0.00 N ATOM 429 CD2 HIS A 30 -6.221 -0.951 -0.976 1.00 0.00 C ATOM 430 CE1 HIS A 30 -7.124 1.035 -0.827 1.00 0.00 C ATOM 431 NE2 HIS A 30 -7.311 -0.241 -0.550 1.00 0.00 N ATOM 0 H HIS A 30 -2.556 1.645 -1.350 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.039 -1.147 -0.565 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.923 0.583 -2.889 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.182 -1.150 -2.860 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.075 -2.017 -0.888 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.812 1.838 -0.606 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.134 -0.634 -0.093 1.00 0.00 H new ATOM 439 N GLN A 31 -1.470 -2.194 -2.287 1.00 0.00 N ATOM 440 CA GLN A 31 -0.431 -2.732 -3.148 1.00 0.00 C ATOM 441 C GLN A 31 -0.655 -2.400 -4.623 1.00 0.00 C ATOM 442 O GLN A 31 0.235 -1.954 -5.276 1.00 0.00 O ATOM 443 CB GLN A 31 -0.213 -4.222 -2.945 1.00 0.00 C ATOM 444 CG GLN A 31 0.371 -4.583 -1.590 1.00 0.00 C ATOM 445 CD GLN A 31 0.535 -6.071 -1.431 1.00 0.00 C ATOM 446 OE1 GLN A 31 1.552 -6.623 -1.779 1.00 0.00 O ATOM 447 NE2 GLN A 31 -0.453 -6.717 -0.874 1.00 0.00 N ATOM 0 H GLN A 31 -1.953 -2.887 -1.716 1.00 0.00 H new ATOM 0 HA GLN A 31 0.487 -2.230 -2.843 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.165 -4.738 -3.068 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.452 -4.591 -3.726 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.339 -4.096 -1.470 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -0.278 -4.202 -0.801 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.296 -6.216 -0.593 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.382 -7.723 -0.719 1.00 0.00 H new ATOM 456 N VAL A 32 -1.853 -2.562 -5.119 1.00 0.00 N ATOM 457 CA VAL A 32 -2.107 -2.264 -6.531 1.00 0.00 C ATOM 458 C VAL A 32 -2.070 -0.743 -6.821 1.00 0.00 C ATOM 459 O VAL A 32 -1.525 -0.302 -7.830 1.00 0.00 O ATOM 460 CB VAL A 32 -3.462 -2.852 -6.996 1.00 0.00 C ATOM 461 CG1 VAL A 32 -4.587 -2.255 -6.197 1.00 0.00 C ATOM 462 CG2 VAL A 32 -3.679 -2.580 -8.467 1.00 0.00 C ATOM 0 H VAL A 32 -2.662 -2.891 -4.592 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.303 -2.737 -7.095 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.443 -3.930 -6.837 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.535 -2.676 -6.533 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.443 -2.482 -5.141 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.600 -1.174 -6.338 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.636 -3.000 -8.777 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.681 -1.504 -8.642 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.877 -3.040 -9.044 1.00 0.00 H new ATOM 472 N CYS A 33 -2.629 0.035 -5.909 1.00 0.00 N ATOM 473 CA CYS A 33 -2.769 1.456 -6.115 1.00 0.00 C ATOM 474 C CYS A 33 -1.410 2.182 -6.048 1.00 0.00 C ATOM 475 O CYS A 33 -1.185 3.145 -6.772 1.00 0.00 O ATOM 476 CB CYS A 33 -3.825 2.089 -5.152 1.00 0.00 C ATOM 477 SG CYS A 33 -3.296 2.417 -3.474 1.00 0.00 S ATOM 0 H CYS A 33 -2.993 -0.301 -5.017 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.151 1.594 -7.127 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.164 3.027 -5.590 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.689 1.425 -5.112 1.00 0.00 H new ATOM 0 HG CYS A 33 -2.291 1.648 -3.178 1.00 0.00 H new ATOM 482 N VAL A 34 -0.501 1.701 -5.204 1.00 0.00 N ATOM 483 CA VAL A 34 0.775 2.320 -5.086 1.00 0.00 C ATOM 484 C VAL A 34 1.866 1.471 -5.820 1.00 0.00 C ATOM 485 O VAL A 34 3.063 1.770 -5.755 1.00 0.00 O ATOM 486 CB VAL A 34 1.134 2.528 -3.596 1.00 0.00 C ATOM 487 CG1 VAL A 34 1.741 1.322 -2.932 1.00 0.00 C ATOM 488 CG2 VAL A 34 1.901 3.785 -3.403 1.00 0.00 C ATOM 0 H VAL A 34 -0.642 0.888 -4.604 1.00 0.00 H new ATOM 0 HA VAL A 34 0.737 3.299 -5.564 1.00 0.00 H new ATOM 0 HB VAL A 34 0.193 2.651 -3.060 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.963 1.553 -1.890 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.039 0.490 -2.978 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.662 1.048 -3.447 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.140 3.907 -2.347 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.824 3.741 -3.981 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.303 4.632 -3.739 1.00 0.00 H new ATOM 498 N GLY A 35 1.400 0.478 -6.582 1.00 0.00 N ATOM 499 CA GLY A 35 2.298 -0.413 -7.329 1.00 0.00 C ATOM 500 C GLY A 35 3.314 -1.233 -6.491 1.00 0.00 C ATOM 501 O GLY A 35 4.525 -1.127 -6.691 1.00 0.00 O ATOM 0 H GLY A 35 0.408 0.269 -6.699 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.687 -1.110 -7.902 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.855 0.188 -8.048 1.00 0.00 H new ATOM 505 N VAL A 36 2.815 -2.059 -5.608 1.00 0.00 N ATOM 506 CA VAL A 36 3.606 -2.966 -4.804 1.00 0.00 C ATOM 507 C VAL A 36 3.211 -4.380 -5.198 1.00 0.00 C ATOM 508 O VAL A 36 2.051 -4.611 -5.574 1.00 0.00 O ATOM 509 CB VAL A 36 3.300 -2.773 -3.276 1.00 0.00 C ATOM 510 CG1 VAL A 36 3.969 -3.841 -2.399 1.00 0.00 C ATOM 511 CG2 VAL A 36 3.692 -1.396 -2.812 1.00 0.00 C ATOM 0 H VAL A 36 1.815 -2.124 -5.420 1.00 0.00 H new ATOM 0 HA VAL A 36 4.666 -2.775 -4.972 1.00 0.00 H new ATOM 0 HB VAL A 36 2.222 -2.890 -3.163 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.724 -3.659 -1.353 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.609 -4.828 -2.689 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.050 -3.796 -2.531 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.468 -1.292 -1.750 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.760 -1.248 -2.974 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.132 -0.649 -3.375 1.00 0.00 H new ATOM 521 N SER A 37 4.131 -5.308 -5.130 1.00 0.00 N ATOM 522 CA SER A 37 3.836 -6.667 -5.421 1.00 0.00 C ATOM 523 C SER A 37 3.652 -7.415 -4.098 1.00 0.00 C ATOM 524 O SER A 37 4.279 -7.033 -3.095 1.00 0.00 O ATOM 525 CB SER A 37 4.982 -7.256 -6.231 1.00 0.00 C ATOM 526 OG SER A 37 6.223 -7.006 -5.584 1.00 0.00 O ATOM 0 H SER A 37 5.102 -5.132 -4.871 1.00 0.00 H new ATOM 0 HA SER A 37 2.920 -6.755 -6.006 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.837 -8.330 -6.352 1.00 0.00 H new ATOM 0 HB3 SER A 37 4.991 -6.821 -7.230 1.00 0.00 H new ATOM 0 HG SER A 37 6.952 -7.391 -6.114 1.00 0.00 H new ATOM 532 N PRO A 38 2.803 -8.478 -4.061 1.00 0.00 N ATOM 533 CA PRO A 38 2.523 -9.249 -2.817 1.00 0.00 C ATOM 534 C PRO A 38 3.794 -9.757 -2.147 1.00 0.00 C ATOM 535 O PRO A 38 3.880 -9.856 -0.926 1.00 0.00 O ATOM 536 CB PRO A 38 1.690 -10.429 -3.319 1.00 0.00 C ATOM 537 CG PRO A 38 1.031 -9.902 -4.538 1.00 0.00 C ATOM 538 CD PRO A 38 2.047 -9.018 -5.205 1.00 0.00 C ATOM 0 HA PRO A 38 2.026 -8.637 -2.064 1.00 0.00 H new ATOM 0 HB2 PRO A 38 2.315 -11.293 -3.544 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.960 -10.748 -2.576 1.00 0.00 H new ATOM 0 HG2 PRO A 38 0.725 -10.713 -5.199 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.131 -9.341 -4.284 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.687 -9.579 -5.886 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.576 -8.227 -5.789 1.00 0.00 H new ATOM 546 N GLU A 39 4.801 -10.018 -2.961 1.00 0.00 N ATOM 547 CA GLU A 39 6.050 -10.536 -2.520 1.00 0.00 C ATOM 548 C GLU A 39 6.828 -9.485 -1.700 1.00 0.00 C ATOM 549 O GLU A 39 7.574 -9.828 -0.786 1.00 0.00 O ATOM 550 CB GLU A 39 6.865 -10.946 -3.745 1.00 0.00 C ATOM 551 CG GLU A 39 6.239 -12.058 -4.591 1.00 0.00 C ATOM 552 CD GLU A 39 7.049 -12.384 -5.837 1.00 0.00 C ATOM 553 OE1 GLU A 39 8.101 -13.014 -5.720 1.00 0.00 O ATOM 554 OE2 GLU A 39 6.621 -12.031 -6.953 1.00 0.00 O ATOM 0 H GLU A 39 4.755 -9.866 -3.969 1.00 0.00 H new ATOM 0 HA GLU A 39 5.873 -11.397 -1.876 1.00 0.00 H new ATOM 0 HB2 GLU A 39 7.013 -10.069 -4.375 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.851 -11.272 -3.415 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.140 -12.957 -3.983 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.233 -11.760 -4.886 1.00 0.00 H new ATOM 561 N MET A 40 6.646 -8.210 -2.039 1.00 0.00 N ATOM 562 CA MET A 40 7.369 -7.148 -1.365 1.00 0.00 C ATOM 563 C MET A 40 6.788 -6.915 0.020 1.00 0.00 C ATOM 564 O MET A 40 7.502 -6.781 0.985 1.00 0.00 O ATOM 565 CB MET A 40 7.374 -5.829 -2.182 1.00 0.00 C ATOM 566 CG MET A 40 8.286 -4.766 -1.580 1.00 0.00 C ATOM 567 SD MET A 40 8.769 -3.436 -2.727 1.00 0.00 S ATOM 568 CE MET A 40 7.204 -2.735 -3.202 1.00 0.00 C ATOM 0 H MET A 40 6.009 -7.895 -2.770 1.00 0.00 H new ATOM 0 HA MET A 40 8.406 -7.469 -1.271 1.00 0.00 H new ATOM 0 HB2 MET A 40 7.694 -6.040 -3.203 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.358 -5.439 -2.240 1.00 0.00 H new ATOM 0 HG2 MET A 40 7.784 -4.321 -0.721 1.00 0.00 H new ATOM 0 HG3 MET A 40 9.188 -5.250 -1.207 1.00 0.00 H new ATOM 0 HE1 MET A 40 7.372 -1.881 -3.858 1.00 0.00 H new ATOM 0 HE2 MET A 40 6.614 -3.486 -3.727 1.00 0.00 H new ATOM 0 HE3 MET A 40 6.666 -2.408 -2.312 1.00 0.00 H new ATOM 578 N ALA A 41 5.464 -6.927 0.086 1.00 0.00 N ATOM 579 CA ALA A 41 4.716 -6.638 1.328 1.00 0.00 C ATOM 580 C ALA A 41 5.078 -7.561 2.501 1.00 0.00 C ATOM 581 O ALA A 41 5.181 -7.109 3.643 1.00 0.00 O ATOM 582 CB ALA A 41 3.218 -6.696 1.055 1.00 0.00 C ATOM 0 H ALA A 41 4.867 -7.136 -0.714 1.00 0.00 H new ATOM 0 HA ALA A 41 5.007 -5.633 1.636 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.672 -6.482 1.974 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.957 -5.957 0.298 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.952 -7.691 0.698 1.00 0.00 H new ATOM 588 N GLU A 42 5.246 -8.842 2.224 1.00 0.00 N ATOM 589 CA GLU A 42 5.590 -9.789 3.297 1.00 0.00 C ATOM 590 C GLU A 42 7.096 -9.887 3.574 1.00 0.00 C ATOM 591 O GLU A 42 7.498 -10.433 4.600 1.00 0.00 O ATOM 592 CB GLU A 42 5.022 -11.196 3.077 1.00 0.00 C ATOM 593 CG GLU A 42 3.516 -11.278 2.976 1.00 0.00 C ATOM 594 CD GLU A 42 3.039 -12.707 3.107 1.00 0.00 C ATOM 595 OE1 GLU A 42 3.040 -13.460 2.101 1.00 0.00 O ATOM 596 OE2 GLU A 42 2.670 -13.105 4.243 1.00 0.00 O ATOM 0 H GLU A 42 5.155 -9.253 1.295 1.00 0.00 H new ATOM 0 HA GLU A 42 5.110 -9.359 4.176 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.453 -11.605 2.163 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.350 -11.834 3.898 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.062 -10.667 3.756 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.190 -10.868 2.020 1.00 0.00 H new ATOM 603 N ASN A 43 7.928 -9.370 2.683 1.00 0.00 N ATOM 604 CA ASN A 43 9.376 -9.535 2.832 1.00 0.00 C ATOM 605 C ASN A 43 10.167 -8.259 3.110 1.00 0.00 C ATOM 606 O ASN A 43 11.155 -8.302 3.847 1.00 0.00 O ATOM 607 CB ASN A 43 9.958 -10.254 1.635 1.00 0.00 C ATOM 608 CG ASN A 43 9.611 -11.737 1.594 1.00 0.00 C ATOM 609 OD1 ASN A 43 9.433 -12.379 2.624 1.00 0.00 O ATOM 610 ND2 ASN A 43 9.528 -12.296 0.412 1.00 0.00 N ATOM 0 H ASN A 43 7.638 -8.841 1.861 1.00 0.00 H new ATOM 0 HA ASN A 43 9.485 -10.136 3.735 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.597 -9.778 0.723 1.00 0.00 H new ATOM 0 HB3 ASN A 43 11.042 -10.142 1.645 1.00 0.00 H new ATOM 0 HD21 ASN A 43 9.311 -13.289 0.332 1.00 0.00 H new ATOM 0 HD22 ASN A 43 9.681 -11.738 -0.428 1.00 0.00 H new ATOM 617 N GLU A 44 9.761 -7.134 2.564 1.00 0.00 N ATOM 618 CA GLU A 44 10.554 -5.922 2.708 1.00 0.00 C ATOM 619 C GLU A 44 9.695 -4.758 3.181 1.00 0.00 C ATOM 620 O GLU A 44 8.520 -4.649 2.821 1.00 0.00 O ATOM 621 CB GLU A 44 11.309 -5.591 1.399 1.00 0.00 C ATOM 622 CG GLU A 44 12.280 -6.703 0.961 1.00 0.00 C ATOM 623 CD GLU A 44 13.075 -6.382 -0.287 1.00 0.00 C ATOM 624 OE1 GLU A 44 14.160 -5.775 -0.167 1.00 0.00 O ATOM 625 OE2 GLU A 44 12.646 -6.778 -1.394 1.00 0.00 O ATOM 0 H GLU A 44 8.902 -7.027 2.024 1.00 0.00 H new ATOM 0 HA GLU A 44 11.306 -6.099 3.476 1.00 0.00 H new ATOM 0 HB2 GLU A 44 10.585 -5.416 0.604 1.00 0.00 H new ATOM 0 HB3 GLU A 44 11.866 -4.663 1.533 1.00 0.00 H new ATOM 0 HG2 GLU A 44 12.974 -6.905 1.777 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.713 -7.618 0.791 1.00 0.00 H new ATOM 632 N ASP A 45 10.290 -3.920 4.004 1.00 0.00 N ATOM 633 CA ASP A 45 9.624 -2.771 4.595 1.00 0.00 C ATOM 634 C ASP A 45 9.355 -1.698 3.521 1.00 0.00 C ATOM 635 O ASP A 45 10.276 -1.136 2.931 1.00 0.00 O ATOM 636 CB ASP A 45 10.495 -2.195 5.726 1.00 0.00 C ATOM 637 CG ASP A 45 10.879 -3.248 6.771 1.00 0.00 C ATOM 638 OD1 ASP A 45 11.935 -3.899 6.594 1.00 0.00 O ATOM 639 OD2 ASP A 45 10.132 -3.445 7.754 1.00 0.00 O ATOM 0 H ASP A 45 11.265 -4.017 4.287 1.00 0.00 H new ATOM 0 HA ASP A 45 8.667 -3.086 5.010 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.401 -1.766 5.299 1.00 0.00 H new ATOM 0 HB3 ASP A 45 9.958 -1.383 6.215 1.00 0.00 H new ATOM 644 N TYR A 46 8.089 -1.441 3.267 1.00 0.00 N ATOM 645 CA TYR A 46 7.672 -0.507 2.242 1.00 0.00 C ATOM 646 C TYR A 46 7.973 0.980 2.557 1.00 0.00 C ATOM 647 O TYR A 46 7.505 1.557 3.553 1.00 0.00 O ATOM 648 CB TYR A 46 6.189 -0.710 1.850 1.00 0.00 C ATOM 649 CG TYR A 46 5.724 0.223 0.743 1.00 0.00 C ATOM 650 CD1 TYR A 46 6.293 0.154 -0.530 1.00 0.00 C ATOM 651 CD2 TYR A 46 4.753 1.184 0.967 1.00 0.00 C ATOM 652 CE1 TYR A 46 5.910 1.010 -1.535 1.00 0.00 C ATOM 653 CE2 TYR A 46 4.354 2.049 -0.048 1.00 0.00 C ATOM 654 CZ TYR A 46 4.939 1.950 -1.289 1.00 0.00 C ATOM 655 OH TYR A 46 4.576 2.819 -2.283 1.00 0.00 O ATOM 0 H TYR A 46 7.315 -1.877 3.769 1.00 0.00 H new ATOM 0 HA TYR A 46 8.295 -0.747 1.381 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.043 -1.742 1.530 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.564 -0.558 2.730 1.00 0.00 H new ATOM 0 HD1 TYR A 46 7.051 -0.589 -0.730 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.298 1.264 1.943 1.00 0.00 H new ATOM 0 HE1 TYR A 46 6.369 0.944 -2.510 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.592 2.791 0.137 1.00 0.00 H new ATOM 0 HH TYR A 46 4.696 2.388 -3.155 1.00 0.00 H new ATOM 665 N ILE A 47 8.758 1.566 1.679 1.00 0.00 N ATOM 666 CA ILE A 47 9.056 2.982 1.698 1.00 0.00 C ATOM 667 C ILE A 47 8.196 3.630 0.601 1.00 0.00 C ATOM 668 O ILE A 47 8.054 3.062 -0.460 1.00 0.00 O ATOM 669 CB ILE A 47 10.572 3.234 1.401 1.00 0.00 C ATOM 670 CG1 ILE A 47 11.470 2.519 2.435 1.00 0.00 C ATOM 671 CG2 ILE A 47 10.883 4.725 1.356 1.00 0.00 C ATOM 672 CD1 ILE A 47 11.269 2.958 3.879 1.00 0.00 C ATOM 0 H ILE A 47 9.215 1.063 0.918 1.00 0.00 H new ATOM 0 HA ILE A 47 8.839 3.406 2.679 1.00 0.00 H new ATOM 0 HB ILE A 47 10.789 2.814 0.419 1.00 0.00 H new ATOM 0 HG12 ILE A 47 11.289 1.446 2.369 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.513 2.684 2.163 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.943 4.869 1.148 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.292 5.196 0.571 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.637 5.177 2.317 1.00 0.00 H new ATOM 0 HD11 ILE A 47 11.944 2.399 4.527 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.480 4.024 3.968 1.00 0.00 H new ATOM 0 HD13 ILE A 47 10.238 2.766 4.177 1.00 0.00 H new ATOM 684 N CYS A 48 7.624 4.812 0.844 1.00 0.00 N ATOM 685 CA CYS A 48 6.751 5.408 -0.148 1.00 0.00 C ATOM 686 C CYS A 48 7.493 6.509 -0.897 1.00 0.00 C ATOM 687 O CYS A 48 8.630 6.824 -0.571 1.00 0.00 O ATOM 688 CB CYS A 48 5.523 6.051 0.507 1.00 0.00 C ATOM 689 SG CYS A 48 5.857 7.655 1.294 1.00 0.00 S ATOM 0 H CYS A 48 7.749 5.356 1.697 1.00 0.00 H new ATOM 0 HA CYS A 48 6.437 4.612 -0.824 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.749 6.183 -0.249 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.124 5.367 1.256 1.00 0.00 H new ATOM 0 HG CYS A 48 6.616 7.478 2.335 1.00 0.00 H new ATOM 694 N ILE A 49 6.807 7.117 -1.859 1.00 0.00 N ATOM 695 CA ILE A 49 7.327 8.229 -2.647 1.00 0.00 C ATOM 696 C ILE A 49 7.794 9.422 -1.751 1.00 0.00 C ATOM 697 O ILE A 49 8.833 10.020 -1.995 1.00 0.00 O ATOM 698 CB ILE A 49 6.258 8.692 -3.674 1.00 0.00 C ATOM 699 CG1 ILE A 49 6.781 9.860 -4.490 1.00 0.00 C ATOM 700 CG2 ILE A 49 4.928 9.044 -2.995 1.00 0.00 C ATOM 701 CD1 ILE A 49 5.852 10.278 -5.590 1.00 0.00 C ATOM 0 H ILE A 49 5.858 6.846 -2.117 1.00 0.00 H new ATOM 0 HA ILE A 49 8.209 7.876 -3.181 1.00 0.00 H new ATOM 0 HB ILE A 49 6.060 7.858 -4.348 1.00 0.00 H new ATOM 0 HG12 ILE A 49 6.954 10.708 -3.828 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.745 9.590 -4.921 1.00 0.00 H new ATOM 0 HG21 ILE A 49 4.208 9.363 -3.749 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.543 8.168 -2.473 1.00 0.00 H new ATOM 0 HG23 ILE A 49 5.087 9.851 -2.280 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.286 11.117 -6.134 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.698 9.443 -6.274 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.895 10.578 -5.163 1.00 0.00 H new ATOM 713 N ASN A 50 7.037 9.710 -0.689 1.00 0.00 N ATOM 714 CA ASN A 50 7.369 10.814 0.235 1.00 0.00 C ATOM 715 C ASN A 50 8.535 10.439 1.126 1.00 0.00 C ATOM 716 O ASN A 50 9.400 11.253 1.411 1.00 0.00 O ATOM 717 CB ASN A 50 6.161 11.170 1.110 1.00 0.00 C ATOM 718 CG ASN A 50 4.989 11.696 0.315 1.00 0.00 C ATOM 719 OD1 ASN A 50 4.156 10.922 -0.173 1.00 0.00 O ATOM 720 ND2 ASN A 50 4.883 12.988 0.209 1.00 0.00 N ATOM 0 H ASN A 50 6.190 9.199 -0.442 1.00 0.00 H new ATOM 0 HA ASN A 50 7.644 11.678 -0.370 1.00 0.00 H new ATOM 0 HB2 ASN A 50 5.848 10.285 1.665 1.00 0.00 H new ATOM 0 HB3 ASN A 50 6.460 11.918 1.844 1.00 0.00 H new ATOM 0 HD21 ASN A 50 4.092 13.396 -0.290 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.590 13.594 0.625 1.00 0.00 H new ATOM 727 N CYS A 51 8.556 9.185 1.550 1.00 0.00 N ATOM 728 CA CYS A 51 9.628 8.676 2.386 1.00 0.00 C ATOM 729 C CYS A 51 10.940 8.579 1.595 1.00 0.00 C ATOM 730 O CYS A 51 12.016 8.673 2.148 1.00 0.00 O ATOM 731 CB CYS A 51 9.284 7.292 2.968 1.00 0.00 C ATOM 732 SG CYS A 51 8.046 7.221 4.303 1.00 0.00 S ATOM 0 H CYS A 51 7.836 8.498 1.326 1.00 0.00 H new ATOM 0 HA CYS A 51 9.752 9.381 3.208 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.933 6.662 2.151 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.206 6.846 3.341 1.00 0.00 H new ATOM 0 HG CYS A 51 7.150 8.144 4.114 1.00 0.00 H new ATOM 737 N ALA A 52 10.823 8.408 0.301 1.00 0.00 N ATOM 738 CA ALA A 52 11.993 8.245 -0.547 1.00 0.00 C ATOM 739 C ALA A 52 12.596 9.604 -0.952 1.00 0.00 C ATOM 740 CB ALA A 52 11.639 7.422 -1.775 1.00 0.00 C ATOM 0 H ALA A 52 9.932 8.377 -0.194 1.00 0.00 H new ATOM 0 HA ALA A 52 12.752 7.713 0.026 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.523 7.306 -2.403 1.00 0.00 H new ATOM 0 HB2 ALA A 52 11.283 6.440 -1.464 1.00 0.00 H new ATOM 0 HB3 ALA A 52 10.857 7.929 -2.340 1.00 0.00 H new