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 -106:sc= -0.746! USER MOD Set 1.2: A 25 CYS SG : rot 69:sc= 0.786 USER MOD Set 1.3: A 48 CYS SG : rot -63:sc= 0.986 USER MOD Set 1.4: A 50 ASN : amide:sc= -0.0193 X(o=-0.47,f=-0.76) USER MOD Set 1.5: A 51 CYS SG : rot 118:sc= -1.48! USER MOD Set 2.1: A 3 CYS SG : rot -83:sc= -0.21 USER MOD Set 2.2: A 8 CYS SG : rot 67:sc= 1.02 USER MOD Set 2.3: A 30 HIS : no HD1:sc= -0.998 K(o=-6.3,f=-8.1) USER MOD Set 2.4: A 33 CYS SG : rot -34:sc= -6.06! USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -1.51 K(o=-1.5,f=-0.67) 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= 0.326 K(o=0.33,f=-0.46) USER MOD Single : A 31 GLN : amide:sc= -0.94! C(o=-0.94!,f=-7.2!) USER MOD Single : A 37 SER OG : rot 180:sc= 0.0162 USER MOD Single : A 40 MET CE :methyl 169:sc= -1.92 (180deg=-2.44!) USER MOD Single : A 43 ASN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 46 TYR OH : rot 138:sc= 0.105 USER MOD ----------------------------------------------------------------- ATOM 11 N VAL A 2 -10.458 6.425 1.950 1.00 0.00 N ATOM 12 CA VAL A 2 -9.448 6.641 0.938 1.00 0.00 C ATOM 13 C VAL A 2 -8.092 6.476 1.600 1.00 0.00 C ATOM 14 O VAL A 2 -7.855 7.051 2.659 1.00 0.00 O ATOM 15 CB VAL A 2 -9.536 8.063 0.290 1.00 0.00 C ATOM 16 CG1 VAL A 2 -8.600 8.161 -0.906 1.00 0.00 C ATOM 17 CG2 VAL A 2 -10.962 8.404 -0.126 1.00 0.00 C ATOM 0 HA VAL A 2 -9.602 5.919 0.136 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.227 8.788 1.043 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.673 9.156 -1.345 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.575 7.982 -0.581 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.880 7.415 -1.650 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.983 9.399 -0.572 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.313 7.673 -0.854 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.611 8.385 0.750 1.00 0.00 H new ATOM 27 N CYS A 3 -7.231 5.670 1.002 1.00 0.00 N ATOM 28 CA CYS A 3 -5.925 5.383 1.568 1.00 0.00 C ATOM 29 C CYS A 3 -4.925 6.444 1.061 1.00 0.00 C ATOM 30 O CYS A 3 -5.327 7.417 0.390 1.00 0.00 O ATOM 31 CB CYS A 3 -5.450 3.995 1.083 1.00 0.00 C ATOM 32 SG CYS A 3 -4.484 4.069 -0.448 1.00 0.00 S ATOM 0 H CYS A 3 -7.416 5.199 0.116 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.984 5.397 2.656 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.847 3.531 1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.318 3.355 0.927 1.00 0.00 H new ATOM 0 HG CYS A 3 -5.289 4.113 -1.468 1.00 0.00 H new ATOM 37 N ALA A 4 -3.639 6.245 1.353 1.00 0.00 N ATOM 38 CA ALA A 4 -2.619 7.112 0.825 1.00 0.00 C ATOM 39 C ALA A 4 -2.070 6.504 -0.477 1.00 0.00 C ATOM 40 O ALA A 4 -1.632 5.371 -0.487 1.00 0.00 O ATOM 41 CB ALA A 4 -1.491 7.271 1.836 1.00 0.00 C ATOM 0 H ALA A 4 -3.294 5.493 1.949 1.00 0.00 H new ATOM 0 HA ALA A 4 -3.046 8.094 0.622 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.725 7.929 1.426 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.885 7.702 2.756 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.055 6.296 2.051 1.00 0.00 H new ATOM 47 N ALA A 5 -2.205 7.242 -1.575 1.00 0.00 N ATOM 48 CA ALA A 5 -1.605 6.927 -2.881 1.00 0.00 C ATOM 49 C ALA A 5 -2.009 8.020 -3.837 1.00 0.00 C ATOM 50 O ALA A 5 -3.180 8.408 -3.853 1.00 0.00 O ATOM 51 CB ALA A 5 -2.072 5.559 -3.435 1.00 0.00 C ATOM 0 H ALA A 5 -2.751 8.104 -1.588 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.523 6.866 -2.765 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.599 5.377 -4.400 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.791 4.769 -2.738 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -3.155 5.567 -3.557 1.00 0.00 H new ATOM 57 N GLN A 6 -1.044 8.562 -4.585 1.00 0.00 N ATOM 58 CA GLN A 6 -1.305 9.628 -5.584 1.00 0.00 C ATOM 59 C GLN A 6 -2.464 9.241 -6.510 1.00 0.00 C ATOM 60 O GLN A 6 -3.336 10.059 -6.828 1.00 0.00 O ATOM 61 CB GLN A 6 -0.042 9.889 -6.407 1.00 0.00 C ATOM 62 CG GLN A 6 1.152 10.360 -5.613 1.00 0.00 C ATOM 63 CD GLN A 6 2.367 10.478 -6.494 1.00 0.00 C ATOM 64 OE1 GLN A 6 3.110 9.530 -6.647 1.00 0.00 O ATOM 65 NE2 GLN A 6 2.578 11.627 -7.067 1.00 0.00 N ATOM 0 H GLN A 6 -0.064 8.284 -4.524 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.584 10.537 -5.051 1.00 0.00 H new ATOM 0 HB2 GLN A 6 0.228 8.972 -6.931 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -0.270 10.635 -7.168 1.00 0.00 H new ATOM 0 HG2 GLN A 6 0.933 11.325 -5.157 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.353 9.662 -4.801 1.00 0.00 H new ATOM 0 HE21 GLN A 6 1.930 12.400 -6.914 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.391 11.755 -7.670 1.00 0.00 H new ATOM 74 N ASN A 7 -2.464 8.017 -6.930 1.00 0.00 N ATOM 75 CA ASN A 7 -3.563 7.486 -7.697 1.00 0.00 C ATOM 76 C ASN A 7 -4.102 6.258 -7.004 1.00 0.00 C ATOM 77 O ASN A 7 -3.536 5.177 -7.097 1.00 0.00 O ATOM 78 CB ASN A 7 -3.157 7.174 -9.157 1.00 0.00 C ATOM 79 CG ASN A 7 -4.332 6.651 -10.005 1.00 0.00 C ATOM 80 OD1 ASN A 7 -4.570 5.445 -10.104 1.00 0.00 O ATOM 81 ND2 ASN A 7 -5.061 7.550 -10.619 1.00 0.00 N ATOM 0 H ASN A 7 -1.709 7.353 -6.756 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.345 8.243 -7.753 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.755 8.076 -9.618 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.357 6.433 -9.156 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.849 7.259 -11.197 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.840 8.541 -10.519 1.00 0.00 H new ATOM 88 N CYS A 8 -5.151 6.431 -6.252 1.00 0.00 N ATOM 89 CA CYS A 8 -5.733 5.318 -5.584 1.00 0.00 C ATOM 90 C CYS A 8 -6.934 4.817 -6.352 1.00 0.00 C ATOM 91 O CYS A 8 -7.887 5.546 -6.580 1.00 0.00 O ATOM 92 CB CYS A 8 -6.109 5.618 -4.115 1.00 0.00 C ATOM 93 SG CYS A 8 -6.887 4.193 -3.262 1.00 0.00 S ATOM 0 H CYS A 8 -5.613 7.326 -6.091 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.972 4.538 -5.551 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.212 5.913 -3.570 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.793 6.467 -4.088 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.017 3.235 -3.136 1.00 0.00 H new ATOM 98 N GLN A 9 -6.865 3.561 -6.743 1.00 0.00 N ATOM 99 CA GLN A 9 -7.946 2.856 -7.451 1.00 0.00 C ATOM 100 C GLN A 9 -9.131 2.601 -6.499 1.00 0.00 C ATOM 101 O GLN A 9 -10.194 2.166 -6.916 1.00 0.00 O ATOM 102 CB GLN A 9 -7.403 1.519 -7.946 1.00 0.00 C ATOM 103 CG GLN A 9 -6.166 1.639 -8.830 1.00 0.00 C ATOM 104 CD GLN A 9 -5.613 0.283 -9.258 1.00 0.00 C ATOM 105 OE1 GLN A 9 -6.342 -0.677 -9.415 1.00 0.00 O ATOM 106 NE2 GLN A 9 -4.321 0.203 -9.406 1.00 0.00 N ATOM 0 H GLN A 9 -6.044 2.978 -6.580 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.293 3.464 -8.287 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.162 0.896 -7.085 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.186 1.005 -8.503 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.414 2.222 -9.717 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.393 2.189 -8.293 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.740 1.029 -9.266 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.891 -0.686 -9.662 1.00 0.00 H new ATOM 115 N ARG A 10 -8.886 2.902 -5.222 1.00 0.00 N ATOM 116 CA ARG A 10 -9.802 2.715 -4.106 1.00 0.00 C ATOM 117 C ARG A 10 -10.574 1.350 -4.117 1.00 0.00 C ATOM 118 O ARG A 10 -11.800 1.303 -4.094 1.00 0.00 O ATOM 119 CB ARG A 10 -10.674 3.978 -3.947 1.00 0.00 C ATOM 120 CG ARG A 10 -11.623 4.022 -2.762 1.00 0.00 C ATOM 121 CD ARG A 10 -12.081 5.456 -2.534 1.00 0.00 C ATOM 122 NE ARG A 10 -12.700 6.073 -3.728 1.00 0.00 N ATOM 123 CZ ARG A 10 -12.290 7.234 -4.309 1.00 0.00 C ATOM 124 NH1 ARG A 10 -11.199 7.878 -3.865 1.00 0.00 N ATOM 125 NH2 ARG A 10 -12.952 7.721 -5.334 1.00 0.00 N ATOM 0 H ARG A 10 -7.996 3.303 -4.928 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.218 2.611 -3.192 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -10.011 4.840 -3.881 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -11.263 4.098 -4.856 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -12.483 3.379 -2.947 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -11.126 3.641 -1.870 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -12.797 5.474 -1.712 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -11.226 6.058 -2.225 1.00 0.00 H new ATOM 0 HE ARG A 10 -13.495 5.591 -4.148 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.666 7.498 -3.083 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.903 8.747 -4.310 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.771 7.229 -5.692 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -12.647 8.591 -5.771 1.00 0.00 H new ATOM 139 N PRO A 11 -9.824 0.212 -4.155 1.00 0.00 N ATOM 140 CA PRO A 11 -10.410 -1.122 -4.165 1.00 0.00 C ATOM 141 C PRO A 11 -10.657 -1.655 -2.761 1.00 0.00 C ATOM 142 O PRO A 11 -9.852 -1.398 -1.827 1.00 0.00 O ATOM 143 CB PRO A 11 -9.309 -1.980 -4.821 1.00 0.00 C ATOM 144 CG PRO A 11 -8.221 -1.029 -5.181 1.00 0.00 C ATOM 145 CD PRO A 11 -8.383 0.120 -4.247 1.00 0.00 C ATOM 0 HA PRO A 11 -11.374 -1.131 -4.674 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.948 -2.746 -4.135 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -9.687 -2.495 -5.704 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.240 -1.492 -5.070 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.306 -0.708 -6.219 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.921 -0.070 -3.278 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.937 1.034 -4.639 1.00 0.00 H new ATOM 153 N CYS A 12 -11.725 -2.401 -2.606 1.00 0.00 N ATOM 154 CA CYS A 12 -12.059 -3.024 -1.354 1.00 0.00 C ATOM 155 C CYS A 12 -12.286 -4.519 -1.603 1.00 0.00 C ATOM 156 O CYS A 12 -13.064 -4.888 -2.482 1.00 0.00 O ATOM 157 CB CYS A 12 -13.334 -2.390 -0.778 1.00 0.00 C ATOM 158 SG CYS A 12 -13.263 -0.593 -0.587 1.00 0.00 S ATOM 0 H CYS A 12 -12.391 -2.592 -3.355 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.249 -2.883 -0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -14.173 -2.640 -1.427 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -13.539 -2.838 0.195 1.00 0.00 H new ATOM 0 HG CYS A 12 -14.388 -0.164 -0.097 1.00 0.00 H new ATOM 164 N LYS A 13 -11.584 -5.353 -0.870 1.00 0.00 N ATOM 165 CA LYS A 13 -11.753 -6.790 -0.956 1.00 0.00 C ATOM 166 C LYS A 13 -11.580 -7.392 0.409 1.00 0.00 C ATOM 167 O LYS A 13 -10.996 -6.770 1.292 1.00 0.00 O ATOM 168 CB LYS A 13 -10.719 -7.461 -1.870 1.00 0.00 C ATOM 169 CG LYS A 13 -10.722 -7.069 -3.328 1.00 0.00 C ATOM 170 CD LYS A 13 -9.702 -7.925 -4.071 1.00 0.00 C ATOM 171 CE LYS A 13 -9.637 -7.635 -5.552 1.00 0.00 C ATOM 172 NZ LYS A 13 -8.663 -8.537 -6.225 1.00 0.00 N ATOM 0 H LYS A 13 -10.878 -5.056 -0.196 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.749 -6.959 -1.366 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.728 -7.252 -1.467 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.867 -8.539 -1.811 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.715 -7.211 -3.754 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.477 -6.012 -3.435 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.717 -7.764 -3.634 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.947 -8.977 -3.925 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.624 -7.763 -5.996 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.348 -6.596 -5.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.634 -8.320 -7.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.718 -8.396 -5.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.955 -9.526 -6.090 1.00 0.00 H new ATOM 186 N ASP A 14 -12.057 -8.616 0.564 1.00 0.00 N ATOM 187 CA ASP A 14 -11.868 -9.379 1.797 1.00 0.00 C ATOM 188 C ASP A 14 -10.523 -10.060 1.728 1.00 0.00 C ATOM 189 O ASP A 14 -10.051 -10.663 2.692 1.00 0.00 O ATOM 190 CB ASP A 14 -12.945 -10.467 1.975 1.00 0.00 C ATOM 191 CG ASP A 14 -14.353 -9.951 2.077 1.00 0.00 C ATOM 192 OD1 ASP A 14 -14.771 -9.549 3.185 1.00 0.00 O ATOM 193 OD2 ASP A 14 -15.082 -9.987 1.050 1.00 0.00 O ATOM 0 H ASP A 14 -12.585 -9.111 -0.155 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.937 -8.688 2.638 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.886 -11.157 1.133 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -12.717 -11.040 2.874 1.00 0.00 H new ATOM 198 N LYS A 15 -9.925 -9.991 0.556 1.00 0.00 N ATOM 199 CA LYS A 15 -8.633 -10.573 0.303 1.00 0.00 C ATOM 200 C LYS A 15 -7.702 -9.530 -0.345 1.00 0.00 C ATOM 201 O LYS A 15 -7.644 -9.414 -1.577 1.00 0.00 O ATOM 202 CB LYS A 15 -8.765 -11.826 -0.611 1.00 0.00 C ATOM 203 CG LYS A 15 -9.645 -12.944 -0.045 1.00 0.00 C ATOM 204 CD LYS A 15 -9.784 -14.109 -1.037 1.00 0.00 C ATOM 205 CE LYS A 15 -10.705 -15.194 -0.491 1.00 0.00 C ATOM 206 NZ LYS A 15 -10.907 -16.312 -1.452 1.00 0.00 N ATOM 0 H LYS A 15 -10.332 -9.523 -0.254 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.201 -10.888 1.253 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.171 -11.515 -1.573 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.769 -12.227 -0.800 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.216 -13.309 0.888 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.632 -12.547 0.192 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.177 -13.738 -1.984 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.801 -14.533 -1.243 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.287 -15.588 0.435 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.671 -14.754 -0.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.540 -17.021 -1.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.331 -15.945 -2.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.990 -16.752 -1.670 1.00 0.00 H new ATOM 220 N VAL A 16 -7.060 -8.721 0.486 1.00 0.00 N ATOM 221 CA VAL A 16 -6.096 -7.716 0.021 1.00 0.00 C ATOM 222 C VAL A 16 -5.359 -7.057 1.204 1.00 0.00 C ATOM 223 O VAL A 16 -5.921 -6.274 1.956 1.00 0.00 O ATOM 224 CB VAL A 16 -6.723 -6.611 -0.908 1.00 0.00 C ATOM 225 CG1 VAL A 16 -7.824 -5.852 -0.196 1.00 0.00 C ATOM 226 CG2 VAL A 16 -5.639 -5.648 -1.389 1.00 0.00 C ATOM 0 H VAL A 16 -7.187 -8.737 1.498 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.382 -8.267 -0.591 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.165 -7.108 -1.772 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.236 -5.096 -0.865 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.612 -6.545 0.098 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.417 -5.368 0.692 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.086 -4.889 -2.031 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.172 -5.168 -0.529 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -4.885 -6.200 -1.951 1.00 0.00 H new ATOM 236 N ASP A 17 -4.145 -7.445 1.379 1.00 0.00 N ATOM 237 CA ASP A 17 -3.276 -6.868 2.397 1.00 0.00 C ATOM 238 C ASP A 17 -2.821 -5.462 2.012 1.00 0.00 C ATOM 239 O ASP A 17 -2.608 -5.149 0.814 1.00 0.00 O ATOM 240 CB ASP A 17 -2.075 -7.776 2.642 1.00 0.00 C ATOM 241 CG ASP A 17 -2.498 -9.174 2.999 1.00 0.00 C ATOM 242 OD1 ASP A 17 -2.694 -9.467 4.199 1.00 0.00 O ATOM 243 OD2 ASP A 17 -2.670 -9.990 2.059 1.00 0.00 O ATOM 0 H ASP A 17 -3.703 -8.178 0.824 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.848 -6.786 3.321 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.450 -7.802 1.749 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.465 -7.364 3.446 1.00 0.00 H new ATOM 248 N TRP A 18 -2.671 -4.627 3.017 1.00 0.00 N ATOM 249 CA TRP A 18 -2.293 -3.227 2.879 1.00 0.00 C ATOM 250 C TRP A 18 -0.858 -3.047 3.352 1.00 0.00 C ATOM 251 O TRP A 18 -0.343 -3.882 4.090 1.00 0.00 O ATOM 252 CB TRP A 18 -3.232 -2.334 3.722 1.00 0.00 C ATOM 253 CG TRP A 18 -4.692 -2.368 3.307 1.00 0.00 C ATOM 254 CD1 TRP A 18 -5.465 -3.474 3.095 1.00 0.00 C ATOM 255 CD2 TRP A 18 -5.557 -1.240 3.111 1.00 0.00 C ATOM 256 NE1 TRP A 18 -6.739 -3.108 2.746 1.00 0.00 N ATOM 257 CE2 TRP A 18 -6.830 -1.745 2.767 1.00 0.00 C ATOM 258 CE3 TRP A 18 -5.383 0.140 3.201 1.00 0.00 C ATOM 259 CZ2 TRP A 18 -7.915 -0.911 2.496 1.00 0.00 C ATOM 260 CZ3 TRP A 18 -6.460 0.969 2.935 1.00 0.00 C ATOM 261 CH2 TRP A 18 -7.711 0.445 2.599 1.00 0.00 C ATOM 0 H TRP A 18 -2.812 -4.908 3.987 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.377 -2.935 1.832 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.159 -2.640 4.766 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -2.878 -1.305 3.666 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.121 -4.493 3.189 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.496 -3.749 2.509 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.424 0.556 3.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.877 -1.314 2.216 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.331 2.040 2.988 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.535 1.119 2.416 1.00 0.00 H new ATOM 272 N VAL A 19 -0.210 -1.975 2.938 1.00 0.00 N ATOM 273 CA VAL A 19 1.168 -1.733 3.324 1.00 0.00 C ATOM 274 C VAL A 19 1.296 -0.383 4.019 1.00 0.00 C ATOM 275 O VAL A 19 0.616 0.575 3.656 1.00 0.00 O ATOM 276 CB VAL A 19 2.167 -1.808 2.122 1.00 0.00 C ATOM 277 CG1 VAL A 19 2.219 -3.211 1.550 1.00 0.00 C ATOM 278 CG2 VAL A 19 1.795 -0.816 1.023 1.00 0.00 C ATOM 0 H VAL A 19 -0.614 -1.258 2.335 1.00 0.00 H new ATOM 0 HA VAL A 19 1.439 -2.533 4.013 1.00 0.00 H new ATOM 0 HB VAL A 19 3.153 -1.543 2.505 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.920 -3.238 0.716 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.547 -3.907 2.322 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.227 -3.498 1.200 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.510 -0.895 0.204 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.794 -1.040 0.654 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.815 0.197 1.425 1.00 0.00 H new ATOM 288 N GLN A 20 2.129 -0.335 5.024 1.00 0.00 N ATOM 289 CA GLN A 20 2.390 0.887 5.766 1.00 0.00 C ATOM 290 C GLN A 20 3.817 1.330 5.504 1.00 0.00 C ATOM 291 O GLN A 20 4.705 0.495 5.387 1.00 0.00 O ATOM 292 CB GLN A 20 2.156 0.672 7.261 1.00 0.00 C ATOM 293 CG GLN A 20 2.279 1.934 8.103 1.00 0.00 C ATOM 294 CD GLN A 20 2.035 1.699 9.581 1.00 0.00 C ATOM 295 OE1 GLN A 20 2.309 0.635 10.109 1.00 0.00 O ATOM 296 NE2 GLN A 20 1.485 2.687 10.248 1.00 0.00 N ATOM 0 H GLN A 20 2.653 -1.143 5.359 1.00 0.00 H new ATOM 0 HA GLN A 20 1.704 1.665 5.433 1.00 0.00 H new ATOM 0 HB2 GLN A 20 1.161 0.250 7.404 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.871 -0.065 7.626 1.00 0.00 H new ATOM 0 HG2 GLN A 20 3.275 2.355 7.969 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.568 2.676 7.739 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.269 3.564 9.774 1.00 0.00 H new ATOM 0 HE22 GLN A 20 1.274 2.577 11.240 1.00 0.00 H new ATOM 305 N CYS A 21 4.029 2.618 5.336 1.00 0.00 N ATOM 306 CA CYS A 21 5.370 3.090 5.116 1.00 0.00 C ATOM 307 C CYS A 21 6.079 3.421 6.431 1.00 0.00 C ATOM 308 O CYS A 21 5.826 4.470 7.054 1.00 0.00 O ATOM 309 CB CYS A 21 5.430 4.258 4.111 1.00 0.00 C ATOM 310 SG CYS A 21 4.571 5.750 4.562 1.00 0.00 S ATOM 0 H CYS A 21 3.307 3.338 5.348 1.00 0.00 H new ATOM 0 HA CYS A 21 5.918 2.267 4.657 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.478 4.507 3.942 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.028 3.909 3.160 1.00 0.00 H new ATOM 0 HG CYS A 21 3.489 5.860 3.850 1.00 0.00 H new ATOM 315 N ASP A 22 7.000 2.546 6.821 1.00 0.00 N ATOM 316 CA ASP A 22 7.784 2.674 8.074 1.00 0.00 C ATOM 317 C ASP A 22 8.902 3.700 7.928 1.00 0.00 C ATOM 318 O ASP A 22 9.919 3.648 8.612 1.00 0.00 O ATOM 319 CB ASP A 22 8.381 1.319 8.501 1.00 0.00 C ATOM 320 CG ASP A 22 7.367 0.345 9.091 1.00 0.00 C ATOM 321 OD1 ASP A 22 6.659 -0.316 8.320 1.00 0.00 O ATOM 322 OD2 ASP A 22 7.310 0.228 10.351 1.00 0.00 O ATOM 0 H ASP A 22 7.236 1.714 6.280 1.00 0.00 H new ATOM 0 HA ASP A 22 7.094 3.015 8.846 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.853 0.854 7.635 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.167 1.497 9.235 1.00 0.00 H new ATOM 327 N GLY A 23 8.678 4.669 7.084 1.00 0.00 N ATOM 328 CA GLY A 23 9.641 5.704 6.882 1.00 0.00 C ATOM 329 C GLY A 23 9.325 6.911 7.757 1.00 0.00 C ATOM 330 O GLY A 23 10.204 7.685 8.081 1.00 0.00 O ATOM 0 H GLY A 23 7.830 4.759 6.524 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.638 5.331 7.115 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.649 6.001 5.833 1.00 0.00 H new ATOM 334 N GLY A 24 8.045 7.042 8.174 1.00 0.00 N ATOM 335 CA GLY A 24 7.668 8.170 9.029 1.00 0.00 C ATOM 336 C GLY A 24 6.289 8.795 8.737 1.00 0.00 C ATOM 337 O GLY A 24 5.927 9.789 9.364 1.00 0.00 O ATOM 0 H GLY A 24 7.287 6.402 7.939 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.684 7.837 10.067 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.427 8.946 8.931 1.00 0.00 H new ATOM 341 N CYS A 25 5.531 8.259 7.775 1.00 0.00 N ATOM 342 CA CYS A 25 4.179 8.826 7.525 1.00 0.00 C ATOM 343 C CYS A 25 3.146 8.023 8.307 1.00 0.00 C ATOM 344 O CYS A 25 2.110 8.539 8.700 1.00 0.00 O ATOM 345 CB CYS A 25 3.793 8.769 6.043 1.00 0.00 C ATOM 346 SG CYS A 25 5.020 9.385 4.886 1.00 0.00 S ATOM 0 H CYS A 25 5.800 7.476 7.179 1.00 0.00 H new ATOM 0 HA CYS A 25 4.202 9.869 7.841 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.568 7.734 5.786 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.874 9.339 5.905 1.00 0.00 H new ATOM 0 HG CYS A 25 6.044 8.584 4.872 1.00 0.00 H new ATOM 351 N ASP A 26 3.460 6.720 8.509 1.00 0.00 N ATOM 352 CA ASP A 26 2.571 5.745 9.192 1.00 0.00 C ATOM 353 C ASP A 26 1.275 5.498 8.409 1.00 0.00 C ATOM 354 O ASP A 26 0.316 4.907 8.942 1.00 0.00 O ATOM 355 CB ASP A 26 2.222 6.177 10.638 1.00 0.00 C ATOM 356 CG ASP A 26 3.397 6.183 11.603 1.00 0.00 C ATOM 357 OD1 ASP A 26 4.202 7.148 11.589 1.00 0.00 O ATOM 358 OD2 ASP A 26 3.487 5.247 12.422 1.00 0.00 O ATOM 0 H ASP A 26 4.343 6.312 8.201 1.00 0.00 H new ATOM 0 HA ASP A 26 3.138 4.815 9.236 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.789 7.177 10.609 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.454 5.508 11.027 1.00 0.00 H new ATOM 363 N GLU A 27 1.264 5.879 7.147 1.00 0.00 N ATOM 364 CA GLU A 27 0.071 5.753 6.325 1.00 0.00 C ATOM 365 C GLU A 27 -0.078 4.351 5.767 1.00 0.00 C ATOM 366 O GLU A 27 0.878 3.588 5.713 1.00 0.00 O ATOM 367 CB GLU A 27 0.083 6.764 5.190 1.00 0.00 C ATOM 368 CG GLU A 27 0.130 8.207 5.649 1.00 0.00 C ATOM 369 CD GLU A 27 0.169 9.178 4.499 1.00 0.00 C ATOM 370 OE1 GLU A 27 1.265 9.449 3.974 1.00 0.00 O ATOM 371 OE2 GLU A 27 -0.905 9.683 4.113 1.00 0.00 O ATOM 0 H GLU A 27 2.069 6.280 6.665 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.785 5.956 6.969 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.945 6.568 4.552 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.807 6.617 4.577 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.743 8.417 6.267 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.009 8.357 6.276 1.00 0.00 H new ATOM 378 N TRP A 28 -1.282 4.046 5.336 1.00 0.00 N ATOM 379 CA TRP A 28 -1.615 2.752 4.763 1.00 0.00 C ATOM 380 C TRP A 28 -1.993 2.896 3.304 1.00 0.00 C ATOM 381 O TRP A 28 -2.893 3.672 2.951 1.00 0.00 O ATOM 382 CB TRP A 28 -2.732 2.050 5.549 1.00 0.00 C ATOM 383 CG TRP A 28 -2.312 1.643 6.923 1.00 0.00 C ATOM 384 CD1 TRP A 28 -2.372 2.393 8.068 1.00 0.00 C ATOM 385 CD2 TRP A 28 -1.752 0.383 7.295 1.00 0.00 C ATOM 386 NE1 TRP A 28 -1.884 1.668 9.128 1.00 0.00 N ATOM 387 CE2 TRP A 28 -1.496 0.432 8.675 1.00 0.00 C ATOM 388 CE3 TRP A 28 -1.439 -0.790 6.590 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -0.939 -0.642 9.366 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -0.888 -1.851 7.274 1.00 0.00 C ATOM 391 CH2 TRP A 28 -0.644 -1.772 8.648 1.00 0.00 C ATOM 0 H TRP A 28 -2.069 4.694 5.372 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.726 2.125 4.832 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.592 2.716 5.620 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.057 1.167 4.998 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.747 3.404 8.128 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.821 1.994 10.092 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.627 -0.859 5.529 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -0.747 -0.586 10.427 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -0.641 -2.757 6.741 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.213 -2.622 9.156 1.00 0.00 H new ATOM 402 N PHE A 29 -1.299 2.165 2.479 1.00 0.00 N ATOM 403 CA PHE A 29 -1.436 2.218 1.043 1.00 0.00 C ATOM 404 C PHE A 29 -1.960 0.857 0.559 1.00 0.00 C ATOM 405 O PHE A 29 -1.782 -0.161 1.234 1.00 0.00 O ATOM 406 CB PHE A 29 -0.023 2.452 0.411 1.00 0.00 C ATOM 407 CG PHE A 29 0.773 3.626 0.980 1.00 0.00 C ATOM 408 CD1 PHE A 29 1.309 3.547 2.254 1.00 0.00 C ATOM 409 CD2 PHE A 29 1.008 4.772 0.241 1.00 0.00 C ATOM 410 CE1 PHE A 29 2.041 4.579 2.775 1.00 0.00 C ATOM 411 CE2 PHE A 29 1.742 5.811 0.766 1.00 0.00 C ATOM 412 CZ PHE A 29 2.261 5.711 2.034 1.00 0.00 C ATOM 0 H PHE A 29 -0.599 1.493 2.793 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.117 3.020 0.757 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.566 1.543 0.537 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.146 2.606 -0.661 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.147 2.658 2.845 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.611 4.852 -0.760 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.447 4.501 3.773 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.910 6.704 0.182 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.841 6.523 2.446 1.00 0.00 H new ATOM 422 N HIS A 30 -2.592 0.833 -0.600 1.00 0.00 N ATOM 423 CA HIS A 30 -3.028 -0.435 -1.201 1.00 0.00 C ATOM 424 C HIS A 30 -1.917 -0.931 -2.061 1.00 0.00 C ATOM 425 O HIS A 30 -1.307 -0.135 -2.770 1.00 0.00 O ATOM 426 CB HIS A 30 -4.255 -0.256 -2.119 1.00 0.00 C ATOM 427 CG HIS A 30 -5.584 -0.029 -1.497 1.00 0.00 C ATOM 428 ND1 HIS A 30 -6.194 1.199 -1.503 1.00 0.00 N ATOM 429 CD2 HIS A 30 -6.477 -0.898 -0.972 1.00 0.00 C ATOM 430 CE1 HIS A 30 -7.422 1.069 -1.011 1.00 0.00 C ATOM 431 NE2 HIS A 30 -7.613 -0.190 -0.686 1.00 0.00 N ATOM 0 H HIS A 30 -2.818 1.663 -1.147 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.289 -1.119 -0.393 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.052 0.585 -2.781 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.331 -1.144 -2.746 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.323 -1.954 -0.809 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -8.143 1.865 -0.897 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.468 -0.576 -0.286 1.00 0.00 H new ATOM 439 N GLN A 31 -1.657 -2.217 -2.025 1.00 0.00 N ATOM 440 CA GLN A 31 -0.611 -2.784 -2.861 1.00 0.00 C ATOM 441 C GLN A 31 -0.832 -2.494 -4.336 1.00 0.00 C ATOM 442 O GLN A 31 0.032 -1.982 -4.982 1.00 0.00 O ATOM 443 CB GLN A 31 -0.388 -4.270 -2.595 1.00 0.00 C ATOM 444 CG GLN A 31 0.272 -4.554 -1.258 1.00 0.00 C ATOM 445 CD GLN A 31 0.508 -6.031 -1.008 1.00 0.00 C ATOM 446 OE1 GLN A 31 1.529 -6.573 -1.385 1.00 0.00 O ATOM 447 NE2 GLN A 31 -0.393 -6.661 -0.324 1.00 0.00 N ATOM 0 H GLN A 31 -2.147 -2.889 -1.434 1.00 0.00 H new ATOM 0 HA GLN A 31 0.312 -2.279 -2.576 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.347 -4.786 -2.634 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.230 -4.685 -3.391 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.225 -4.028 -1.212 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -0.352 -4.153 -0.460 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.238 -6.175 -0.024 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.258 -7.643 -0.085 1.00 0.00 H new ATOM 456 N VAL A 32 -2.022 -2.757 -4.839 1.00 0.00 N ATOM 457 CA VAL A 32 -2.295 -2.529 -6.257 1.00 0.00 C ATOM 458 C VAL A 32 -2.281 -1.007 -6.631 1.00 0.00 C ATOM 459 O VAL A 32 -1.802 -0.623 -7.690 1.00 0.00 O ATOM 460 CB VAL A 32 -3.654 -3.148 -6.675 1.00 0.00 C ATOM 461 CG1 VAL A 32 -4.774 -2.489 -5.922 1.00 0.00 C ATOM 462 CG2 VAL A 32 -3.870 -2.988 -8.152 1.00 0.00 C ATOM 0 H VAL A 32 -2.809 -3.123 -4.303 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.490 -3.021 -6.803 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.639 -4.211 -6.435 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.724 -2.931 -6.223 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.628 -2.635 -4.852 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.784 -1.422 -6.144 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.828 -3.428 -8.429 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.870 -1.928 -8.407 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.069 -3.492 -8.693 1.00 0.00 H new ATOM 472 N CYS A 33 -2.787 -0.170 -5.734 1.00 0.00 N ATOM 473 CA CYS A 33 -2.917 1.255 -6.025 1.00 0.00 C ATOM 474 C CYS A 33 -1.560 1.989 -5.940 1.00 0.00 C ATOM 475 O CYS A 33 -1.373 3.025 -6.568 1.00 0.00 O ATOM 476 CB CYS A 33 -4.006 1.933 -5.144 1.00 0.00 C ATOM 477 SG CYS A 33 -3.512 2.380 -3.494 1.00 0.00 S ATOM 0 H CYS A 33 -3.112 -0.448 -4.808 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.254 1.337 -7.058 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.349 2.833 -5.655 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.860 1.259 -5.076 1.00 0.00 H new ATOM 0 HG CYS A 33 -2.671 1.499 -3.039 1.00 0.00 H new ATOM 482 N VAL A 34 -0.616 1.454 -5.154 1.00 0.00 N ATOM 483 CA VAL A 34 0.668 2.059 -5.073 1.00 0.00 C ATOM 484 C VAL A 34 1.749 1.173 -5.802 1.00 0.00 C ATOM 485 O VAL A 34 2.958 1.443 -5.739 1.00 0.00 O ATOM 486 CB VAL A 34 1.038 2.310 -3.596 1.00 0.00 C ATOM 487 CG1 VAL A 34 1.719 1.162 -2.926 1.00 0.00 C ATOM 488 CG2 VAL A 34 1.716 3.621 -3.421 1.00 0.00 C ATOM 0 H VAL A 34 -0.739 0.617 -4.584 1.00 0.00 H new ATOM 0 HA VAL A 34 0.642 3.022 -5.584 1.00 0.00 H new ATOM 0 HB VAL A 34 0.097 2.379 -3.049 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.943 1.425 -1.892 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.066 0.290 -2.946 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.646 0.933 -3.451 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.963 3.766 -2.369 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.630 3.640 -4.014 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.053 4.421 -3.751 1.00 0.00 H new ATOM 498 N GLY A 35 1.269 0.161 -6.527 1.00 0.00 N ATOM 499 CA GLY A 35 2.143 -0.734 -7.298 1.00 0.00 C ATOM 500 C GLY A 35 3.095 -1.654 -6.493 1.00 0.00 C ATOM 501 O GLY A 35 4.245 -1.858 -6.896 1.00 0.00 O ATOM 0 H GLY A 35 0.276 -0.062 -6.598 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.513 -1.365 -7.925 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.749 -0.122 -7.967 1.00 0.00 H new ATOM 505 N VAL A 36 2.635 -2.196 -5.401 1.00 0.00 N ATOM 506 CA VAL A 36 3.391 -3.163 -4.616 1.00 0.00 C ATOM 507 C VAL A 36 2.963 -4.567 -5.015 1.00 0.00 C ATOM 508 O VAL A 36 1.795 -4.791 -5.334 1.00 0.00 O ATOM 509 CB VAL A 36 3.111 -2.983 -3.091 1.00 0.00 C ATOM 510 CG1 VAL A 36 3.788 -4.056 -2.247 1.00 0.00 C ATOM 511 CG2 VAL A 36 3.527 -1.620 -2.630 1.00 0.00 C ATOM 0 H VAL A 36 1.714 -1.984 -5.016 1.00 0.00 H new ATOM 0 HA VAL A 36 4.453 -3.007 -4.807 1.00 0.00 H new ATOM 0 HB VAL A 36 2.035 -3.091 -2.953 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.563 -3.887 -1.194 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.420 -5.038 -2.543 1.00 0.00 H new ATOM 0 HG13 VAL A 36 4.866 -4.012 -2.399 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.322 -1.518 -1.564 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.594 -1.485 -2.809 1.00 0.00 H new ATOM 0 HG23 VAL A 36 2.968 -0.863 -3.181 1.00 0.00 H new ATOM 521 N SER A 37 3.885 -5.492 -5.002 1.00 0.00 N ATOM 522 CA SER A 37 3.588 -6.845 -5.284 1.00 0.00 C ATOM 523 C SER A 37 3.428 -7.565 -3.942 1.00 0.00 C ATOM 524 O SER A 37 4.108 -7.206 -2.976 1.00 0.00 O ATOM 525 CB SER A 37 4.738 -7.431 -6.098 1.00 0.00 C ATOM 526 OG SER A 37 5.985 -7.203 -5.447 1.00 0.00 O ATOM 0 H SER A 37 4.867 -5.312 -4.792 1.00 0.00 H new ATOM 0 HA SER A 37 2.671 -6.955 -5.863 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.584 -8.501 -6.235 1.00 0.00 H new ATOM 0 HB3 SER A 37 4.753 -6.981 -7.091 1.00 0.00 H new ATOM 0 HG SER A 37 6.709 -7.588 -5.984 1.00 0.00 H new ATOM 532 N PRO A 38 2.555 -8.588 -3.859 1.00 0.00 N ATOM 533 CA PRO A 38 2.266 -9.306 -2.588 1.00 0.00 C ATOM 534 C PRO A 38 3.527 -9.904 -1.952 1.00 0.00 C ATOM 535 O PRO A 38 3.611 -10.087 -0.738 1.00 0.00 O ATOM 536 CB PRO A 38 1.300 -10.423 -3.022 1.00 0.00 C ATOM 537 CG PRO A 38 1.464 -10.521 -4.501 1.00 0.00 C ATOM 538 CD PRO A 38 1.778 -9.136 -4.977 1.00 0.00 C ATOM 0 HA PRO A 38 1.857 -8.640 -1.829 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.543 -11.367 -2.534 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.271 -10.182 -2.754 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.266 -11.213 -4.759 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.555 -10.897 -4.970 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.351 -9.145 -5.904 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.874 -8.557 -5.166 1.00 0.00 H new ATOM 546 N GLU A 39 4.510 -10.161 -2.792 1.00 0.00 N ATOM 547 CA GLU A 39 5.759 -10.735 -2.383 1.00 0.00 C ATOM 548 C GLU A 39 6.628 -9.676 -1.645 1.00 0.00 C ATOM 549 O GLU A 39 7.405 -10.009 -0.754 1.00 0.00 O ATOM 550 CB GLU A 39 6.484 -11.301 -3.617 1.00 0.00 C ATOM 551 CG GLU A 39 7.747 -12.083 -3.309 1.00 0.00 C ATOM 552 CD GLU A 39 8.377 -12.646 -4.561 1.00 0.00 C ATOM 553 OE1 GLU A 39 7.706 -13.425 -5.264 1.00 0.00 O ATOM 554 OE2 GLU A 39 9.548 -12.336 -4.848 1.00 0.00 O ATOM 0 H GLU A 39 4.454 -9.971 -3.793 1.00 0.00 H new ATOM 0 HA GLU A 39 5.578 -11.550 -1.683 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.796 -11.949 -4.160 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.737 -10.476 -4.282 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.462 -11.434 -2.802 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.513 -12.897 -2.623 1.00 0.00 H new ATOM 561 N MET A 40 6.455 -8.395 -2.005 1.00 0.00 N ATOM 562 CA MET A 40 7.272 -7.320 -1.430 1.00 0.00 C ATOM 563 C MET A 40 6.837 -7.025 -0.007 1.00 0.00 C ATOM 564 O MET A 40 7.653 -6.821 0.869 1.00 0.00 O ATOM 565 CB MET A 40 7.202 -6.024 -2.269 1.00 0.00 C ATOM 566 CG MET A 40 8.236 -4.982 -1.830 1.00 0.00 C ATOM 567 SD MET A 40 8.540 -3.638 -3.024 1.00 0.00 S ATOM 568 CE MET A 40 6.956 -2.880 -3.178 1.00 0.00 C ATOM 0 H MET A 40 5.763 -8.082 -2.686 1.00 0.00 H new ATOM 0 HA MET A 40 8.305 -7.669 -1.434 1.00 0.00 H new ATOM 0 HB2 MET A 40 7.360 -6.267 -3.320 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.203 -5.596 -2.187 1.00 0.00 H new ATOM 0 HG2 MET A 40 7.908 -4.542 -0.888 1.00 0.00 H new ATOM 0 HG3 MET A 40 9.179 -5.491 -1.632 1.00 0.00 H new ATOM 0 HE1 MET A 40 7.054 -1.939 -3.720 1.00 0.00 H new ATOM 0 HE2 MET A 40 6.286 -3.545 -3.723 1.00 0.00 H new ATOM 0 HE3 MET A 40 6.547 -2.687 -2.186 1.00 0.00 H new ATOM 578 N ALA A 41 5.531 -7.059 0.208 1.00 0.00 N ATOM 579 CA ALA A 41 4.921 -6.716 1.503 1.00 0.00 C ATOM 580 C ALA A 41 5.468 -7.568 2.696 1.00 0.00 C ATOM 581 O ALA A 41 5.780 -7.025 3.744 1.00 0.00 O ATOM 582 CB ALA A 41 3.391 -6.826 1.399 1.00 0.00 C ATOM 0 H ALA A 41 4.854 -7.325 -0.507 1.00 0.00 H new ATOM 0 HA ALA A 41 5.201 -5.687 1.727 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.942 -6.572 2.359 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.028 -6.139 0.635 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.117 -7.846 1.129 1.00 0.00 H new ATOM 588 N GLU A 42 5.584 -8.871 2.516 1.00 0.00 N ATOM 589 CA GLU A 42 6.070 -9.751 3.606 1.00 0.00 C ATOM 590 C GLU A 42 7.586 -9.893 3.653 1.00 0.00 C ATOM 591 O GLU A 42 8.130 -10.421 4.628 1.00 0.00 O ATOM 592 CB GLU A 42 5.449 -11.149 3.565 1.00 0.00 C ATOM 593 CG GLU A 42 3.953 -11.210 3.724 1.00 0.00 C ATOM 594 CD GLU A 42 3.490 -12.624 3.973 1.00 0.00 C ATOM 595 OE1 GLU A 42 3.312 -13.405 3.018 1.00 0.00 O ATOM 596 OE2 GLU A 42 3.309 -12.980 5.159 1.00 0.00 O ATOM 0 H GLU A 42 5.357 -9.354 1.647 1.00 0.00 H new ATOM 0 HA GLU A 42 5.746 -9.239 4.512 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.713 -11.615 2.616 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.903 -11.750 4.352 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.646 -10.572 4.553 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.473 -10.820 2.827 1.00 0.00 H new ATOM 603 N ASN A 43 8.267 -9.476 2.618 1.00 0.00 N ATOM 604 CA ASN A 43 9.679 -9.737 2.555 1.00 0.00 C ATOM 605 C ASN A 43 10.564 -8.508 2.541 1.00 0.00 C ATOM 606 O ASN A 43 11.747 -8.601 2.877 1.00 0.00 O ATOM 607 CB ASN A 43 9.991 -10.652 1.376 1.00 0.00 C ATOM 608 CG ASN A 43 9.418 -12.057 1.548 1.00 0.00 C ATOM 609 OD1 ASN A 43 9.297 -12.561 2.657 1.00 0.00 O ATOM 610 ND2 ASN A 43 9.052 -12.694 0.463 1.00 0.00 N ATOM 0 H ASN A 43 7.878 -8.966 1.825 1.00 0.00 H new ATOM 0 HA ASN A 43 9.925 -10.236 3.493 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.590 -10.211 0.464 1.00 0.00 H new ATOM 0 HB3 ASN A 43 11.072 -10.718 1.250 1.00 0.00 H new ATOM 0 HD21 ASN A 43 8.656 -13.632 0.531 1.00 0.00 H new ATOM 0 HD22 ASN A 43 9.163 -12.252 -0.450 1.00 0.00 H new ATOM 617 N GLU A 44 10.032 -7.358 2.168 1.00 0.00 N ATOM 618 CA GLU A 44 10.866 -6.162 2.069 1.00 0.00 C ATOM 619 C GLU A 44 10.178 -4.954 2.703 1.00 0.00 C ATOM 620 O GLU A 44 8.964 -4.972 2.947 1.00 0.00 O ATOM 621 CB GLU A 44 11.238 -5.888 0.598 1.00 0.00 C ATOM 622 CG GLU A 44 11.943 -7.069 -0.065 1.00 0.00 C ATOM 623 CD GLU A 44 12.277 -6.846 -1.511 1.00 0.00 C ATOM 624 OE1 GLU A 44 11.390 -6.989 -2.369 1.00 0.00 O ATOM 625 OE2 GLU A 44 13.447 -6.567 -1.809 1.00 0.00 O ATOM 0 H GLU A 44 9.049 -7.222 1.932 1.00 0.00 H new ATOM 0 HA GLU A 44 11.786 -6.339 2.625 1.00 0.00 H new ATOM 0 HB2 GLU A 44 10.334 -5.650 0.038 1.00 0.00 H new ATOM 0 HB3 GLU A 44 11.884 -5.011 0.549 1.00 0.00 H new ATOM 0 HG2 GLU A 44 12.862 -7.284 0.481 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.309 -7.952 0.019 1.00 0.00 H new ATOM 632 N ASP A 45 10.948 -3.912 2.967 1.00 0.00 N ATOM 633 CA ASP A 45 10.433 -2.731 3.653 1.00 0.00 C ATOM 634 C ASP A 45 9.740 -1.786 2.679 1.00 0.00 C ATOM 635 O ASP A 45 10.367 -1.307 1.715 1.00 0.00 O ATOM 636 CB ASP A 45 11.579 -1.951 4.313 1.00 0.00 C ATOM 637 CG ASP A 45 12.426 -2.783 5.232 1.00 0.00 C ATOM 638 OD1 ASP A 45 12.100 -2.916 6.414 1.00 0.00 O ATOM 639 OD2 ASP A 45 13.475 -3.296 4.777 1.00 0.00 O ATOM 0 H ASP A 45 11.935 -3.856 2.717 1.00 0.00 H new ATOM 0 HA ASP A 45 9.723 -3.083 4.401 1.00 0.00 H new ATOM 0 HB2 ASP A 45 12.213 -1.526 3.535 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.161 -1.116 4.875 1.00 0.00 H new ATOM 644 N TYR A 46 8.453 -1.526 2.900 1.00 0.00 N ATOM 645 CA TYR A 46 7.748 -0.544 2.105 1.00 0.00 C ATOM 646 C TYR A 46 8.094 0.909 2.519 1.00 0.00 C ATOM 647 O TYR A 46 7.794 1.368 3.636 1.00 0.00 O ATOM 648 CB TYR A 46 6.207 -0.764 2.082 1.00 0.00 C ATOM 649 CG TYR A 46 5.475 0.313 1.263 1.00 0.00 C ATOM 650 CD1 TYR A 46 5.306 0.193 -0.116 1.00 0.00 C ATOM 651 CD2 TYR A 46 4.996 1.457 1.872 1.00 0.00 C ATOM 652 CE1 TYR A 46 4.680 1.198 -0.851 1.00 0.00 C ATOM 653 CE2 TYR A 46 4.372 2.439 1.143 1.00 0.00 C ATOM 654 CZ TYR A 46 4.218 2.303 -0.205 1.00 0.00 C ATOM 655 OH TYR A 46 3.624 3.302 -0.919 1.00 0.00 O ATOM 0 H TYR A 46 7.889 -1.981 3.618 1.00 0.00 H new ATOM 0 HA TYR A 46 8.103 -0.693 1.085 1.00 0.00 H new ATOM 0 HB2 TYR A 46 5.989 -1.746 1.663 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.827 -0.761 3.103 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.665 -0.691 -0.621 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.114 1.581 2.938 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.563 1.101 -1.920 1.00 0.00 H new ATOM 0 HE2 TYR A 46 4.001 3.323 1.640 1.00 0.00 H new ATOM 0 HH TYR A 46 2.837 3.627 -0.434 1.00 0.00 H new ATOM 665 N ILE A 47 8.731 1.597 1.610 1.00 0.00 N ATOM 666 CA ILE A 47 9.016 2.995 1.744 1.00 0.00 C ATOM 667 C ILE A 47 8.125 3.712 0.722 1.00 0.00 C ATOM 668 O ILE A 47 7.890 3.173 -0.353 1.00 0.00 O ATOM 669 CB ILE A 47 10.524 3.299 1.465 1.00 0.00 C ATOM 670 CG1 ILE A 47 11.439 2.468 2.392 1.00 0.00 C ATOM 671 CG2 ILE A 47 10.814 4.779 1.646 1.00 0.00 C ATOM 672 CD1 ILE A 47 11.269 2.760 3.884 1.00 0.00 C ATOM 0 H ILE A 47 9.072 1.190 0.739 1.00 0.00 H new ATOM 0 HA ILE A 47 8.816 3.335 2.760 1.00 0.00 H new ATOM 0 HB ILE A 47 10.733 3.020 0.432 1.00 0.00 H new ATOM 0 HG12 ILE A 47 11.245 1.410 2.218 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.477 2.652 2.115 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.869 4.970 1.447 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.204 5.357 0.952 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.578 5.074 2.669 1.00 0.00 H new ATOM 0 HD11 ILE A 47 11.950 2.132 4.458 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.493 3.809 4.077 1.00 0.00 H new ATOM 0 HD13 ILE A 47 10.242 2.548 4.182 1.00 0.00 H new ATOM 684 N CYS A 48 7.601 4.900 1.033 1.00 0.00 N ATOM 685 CA CYS A 48 6.707 5.534 0.087 1.00 0.00 C ATOM 686 C CYS A 48 7.427 6.656 -0.604 1.00 0.00 C ATOM 687 O CYS A 48 8.526 7.028 -0.209 1.00 0.00 O ATOM 688 CB CYS A 48 5.472 6.139 0.768 1.00 0.00 C ATOM 689 SG CYS A 48 5.760 7.741 1.598 1.00 0.00 S ATOM 0 H CYS A 48 7.775 5.417 1.895 1.00 0.00 H new ATOM 0 HA CYS A 48 6.386 4.762 -0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.690 6.269 0.020 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.095 5.428 1.503 1.00 0.00 H new ATOM 0 HG CYS A 48 6.610 7.580 2.569 1.00 0.00 H new ATOM 694 N ILE A 49 6.777 7.218 -1.598 1.00 0.00 N ATOM 695 CA ILE A 49 7.275 8.348 -2.358 1.00 0.00 C ATOM 696 C ILE A 49 7.703 9.532 -1.458 1.00 0.00 C ATOM 697 O ILE A 49 8.715 10.170 -1.708 1.00 0.00 O ATOM 698 CB ILE A 49 6.224 8.793 -3.409 1.00 0.00 C ATOM 699 CG1 ILE A 49 6.739 9.983 -4.196 1.00 0.00 C ATOM 700 CG2 ILE A 49 4.872 9.092 -2.758 1.00 0.00 C ATOM 701 CD1 ILE A 49 5.849 10.377 -5.339 1.00 0.00 C ATOM 0 H ILE A 49 5.862 6.894 -1.911 1.00 0.00 H new ATOM 0 HA ILE A 49 8.175 8.018 -2.876 1.00 0.00 H new ATOM 0 HB ILE A 49 6.065 7.968 -4.104 1.00 0.00 H new ATOM 0 HG12 ILE A 49 6.850 10.833 -3.523 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.731 9.751 -4.582 1.00 0.00 H new ATOM 0 HG21 ILE A 49 4.160 9.401 -3.523 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.502 8.196 -2.259 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.989 9.892 -2.027 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.279 11.234 -5.857 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.758 9.542 -6.034 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.863 10.641 -4.958 1.00 0.00 H new ATOM 713 N ASN A 50 6.961 9.769 -0.378 1.00 0.00 N ATOM 714 CA ASN A 50 7.267 10.875 0.543 1.00 0.00 C ATOM 715 C ASN A 50 8.399 10.494 1.496 1.00 0.00 C ATOM 716 O ASN A 50 9.158 11.336 1.939 1.00 0.00 O ATOM 717 CB ASN A 50 6.023 11.298 1.364 1.00 0.00 C ATOM 718 CG ASN A 50 4.854 11.759 0.507 1.00 0.00 C ATOM 719 OD1 ASN A 50 4.765 12.913 0.138 1.00 0.00 O ATOM 720 ND2 ASN A 50 3.931 10.868 0.226 1.00 0.00 N ATOM 0 H ASN A 50 6.146 9.216 -0.115 1.00 0.00 H new ATOM 0 HA ASN A 50 7.581 11.720 -0.070 1.00 0.00 H new ATOM 0 HB2 ASN A 50 5.702 10.458 1.980 1.00 0.00 H new ATOM 0 HB3 ASN A 50 6.303 12.103 2.044 1.00 0.00 H new ATOM 0 HD21 ASN A 50 3.110 11.137 -0.317 1.00 0.00 H new ATOM 0 HD22 ASN A 50 4.035 9.907 0.550 1.00 0.00 H new ATOM 727 N CYS A 51 8.498 9.201 1.797 1.00 0.00 N ATOM 728 CA CYS A 51 9.553 8.690 2.669 1.00 0.00 C ATOM 729 C CYS A 51 10.889 8.591 1.928 1.00 0.00 C ATOM 730 O CYS A 51 11.943 8.773 2.514 1.00 0.00 O ATOM 731 CB CYS A 51 9.190 7.314 3.258 1.00 0.00 C ATOM 732 SG CYS A 51 7.977 7.284 4.602 1.00 0.00 S ATOM 0 H CYS A 51 7.859 8.487 1.449 1.00 0.00 H new ATOM 0 HA CYS A 51 9.653 9.403 3.487 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.813 6.689 2.449 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.107 6.849 3.620 1.00 0.00 H new ATOM 0 HG CYS A 51 6.933 6.605 4.229 1.00 0.00 H new ATOM 737 N ALA A 52 10.834 8.331 0.639 1.00 0.00 N ATOM 738 CA ALA A 52 12.055 8.147 -0.143 1.00 0.00 C ATOM 739 C ALA A 52 12.695 9.496 -0.519 1.00 0.00 C ATOM 740 CB ALA A 52 11.770 7.312 -1.380 1.00 0.00 C ATOM 0 H ALA A 52 9.968 8.241 0.107 1.00 0.00 H new ATOM 0 HA ALA A 52 12.774 7.611 0.477 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.689 7.184 -1.952 1.00 0.00 H new ATOM 0 HB2 ALA A 52 11.390 6.335 -1.080 1.00 0.00 H new ATOM 0 HB3 ALA A 52 11.026 7.817 -1.996 1.00 0.00 H new