USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=12 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 -117:sc= -2.15! USER MOD Set 1.2: A 25 CYS SG : rot 132:sc= 0.872 USER MOD Set 1.3: A 48 CYS SG : rot -73:sc= 1.78 USER MOD Set 1.4: A 51 CYS SG : rot 30:sc= 0.602 USER MOD Set 2.1: A 3 CYS SG : rot -140:sc= -0.614 USER MOD Set 2.2: A 8 CYS SG : rot 129:sc= 1.48 USER MOD Set 2.3: A 30 HIS : no HD1:sc= -0.917 K(o=-6.2,f=-8.6) USER MOD Set 2.4: A 33 CYS SG : rot 150:sc= -6.18! USER MOD Single : A 6 GLN : amide:sc= -0.705 K(o=-0.71,f=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 9 GLN : amide:sc= -1.55 K(o=-1.5,f=-0.72) 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+ 175:sc= 0 (180deg=-0.0284) USER MOD Single : A 20 GLN : amide:sc= -0.321 K(o=-0.32,f=0.4) USER MOD Single : A 31 GLN : amide:sc= -4.85! C(o=-4.8!,f=-10!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 MET CE :methyl 168:sc= -2.14 (180deg=-2.62!) USER MOD Single : A 43 ASN : amide:sc= -0.191 X(o=-0.19,f=-0.46) USER MOD Single : A 46 TYR OH : rot 141:sc= -0.576! USER MOD Single : A 50 ASN : amide:sc= -0.354 K(o=-0.35,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 11 N VAL A 2 -10.478 6.925 1.972 1.00 0.00 N ATOM 12 CA VAL A 2 -9.471 6.851 0.931 1.00 0.00 C ATOM 13 C VAL A 2 -8.131 6.589 1.616 1.00 0.00 C ATOM 14 O VAL A 2 -7.892 7.131 2.689 1.00 0.00 O ATOM 15 CB VAL A 2 -9.402 8.181 0.100 1.00 0.00 C ATOM 16 CG1 VAL A 2 -8.349 8.086 -0.989 1.00 0.00 C ATOM 17 CG2 VAL A 2 -10.757 8.497 -0.517 1.00 0.00 C ATOM 0 HA VAL A 2 -9.720 6.053 0.232 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.126 8.986 0.781 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.321 9.020 -1.550 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.374 7.905 -0.537 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.595 7.265 -1.662 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.689 9.422 -1.089 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.055 7.683 -1.178 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.499 8.613 0.273 1.00 0.00 H new ATOM 27 N CYS A 3 -7.286 5.737 1.040 1.00 0.00 N ATOM 28 CA CYS A 3 -6.003 5.430 1.678 1.00 0.00 C ATOM 29 C CYS A 3 -4.968 6.469 1.214 1.00 0.00 C ATOM 30 O CYS A 3 -5.313 7.420 0.499 1.00 0.00 O ATOM 31 CB CYS A 3 -5.520 4.018 1.266 1.00 0.00 C ATOM 32 SG CYS A 3 -4.431 3.993 -0.191 1.00 0.00 S ATOM 0 H CYS A 3 -7.457 5.257 0.156 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.121 5.459 2.761 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.992 3.568 2.107 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.391 3.394 1.065 1.00 0.00 H new ATOM 0 HG CYS A 3 -4.734 2.976 -0.942 1.00 0.00 H new ATOM 37 N ALA A 4 -3.724 6.276 1.586 1.00 0.00 N ATOM 38 CA ALA A 4 -2.679 7.115 1.119 1.00 0.00 C ATOM 39 C ALA A 4 -2.060 6.452 -0.098 1.00 0.00 C ATOM 40 O ALA A 4 -1.650 5.321 -0.028 1.00 0.00 O ATOM 41 CB ALA A 4 -1.623 7.303 2.198 1.00 0.00 C ATOM 0 H ALA A 4 -3.423 5.534 2.218 1.00 0.00 H new ATOM 0 HA ALA A 4 -3.076 8.097 0.862 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.830 7.949 1.822 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.078 7.761 3.076 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.204 6.334 2.470 1.00 0.00 H new ATOM 47 N ALA A 5 -2.104 7.129 -1.219 1.00 0.00 N ATOM 48 CA ALA A 5 -1.415 6.727 -2.442 1.00 0.00 C ATOM 49 C ALA A 5 -1.579 7.833 -3.421 1.00 0.00 C ATOM 50 O ALA A 5 -2.633 8.466 -3.439 1.00 0.00 O ATOM 51 CB ALA A 5 -1.974 5.419 -3.042 1.00 0.00 C ATOM 0 H ALA A 5 -2.630 7.997 -1.319 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.367 6.536 -2.209 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.423 5.170 -3.949 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.865 4.611 -2.318 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -3.029 5.551 -3.283 1.00 0.00 H new ATOM 57 N GLN A 6 -0.526 8.119 -4.187 1.00 0.00 N ATOM 58 CA GLN A 6 -0.566 9.136 -5.254 1.00 0.00 C ATOM 59 C GLN A 6 -1.808 8.905 -6.138 1.00 0.00 C ATOM 60 O GLN A 6 -2.528 9.834 -6.474 1.00 0.00 O ATOM 61 CB GLN A 6 0.703 8.954 -6.122 1.00 0.00 C ATOM 62 CG GLN A 6 0.939 10.007 -7.190 1.00 0.00 C ATOM 63 CD GLN A 6 2.012 9.589 -8.176 1.00 0.00 C ATOM 64 OE1 GLN A 6 1.730 8.974 -9.184 1.00 0.00 O ATOM 65 NE2 GLN A 6 3.236 9.907 -7.892 1.00 0.00 N ATOM 0 H GLN A 6 0.379 7.658 -4.091 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.609 10.137 -4.825 1.00 0.00 H new ATOM 0 HB2 GLN A 6 1.570 8.935 -5.462 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.650 7.979 -6.607 1.00 0.00 H new ATOM 0 HG2 GLN A 6 0.008 10.194 -7.726 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.228 10.945 -6.716 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.443 10.424 -7.038 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.992 9.640 -8.523 1.00 0.00 H new ATOM 74 N ASN A 7 -2.044 7.648 -6.462 1.00 0.00 N ATOM 75 CA ASN A 7 -3.197 7.240 -7.242 1.00 0.00 C ATOM 76 C ASN A 7 -3.936 6.126 -6.523 1.00 0.00 C ATOM 77 O ASN A 7 -3.473 4.991 -6.495 1.00 0.00 O ATOM 78 CB ASN A 7 -2.768 6.727 -8.639 1.00 0.00 C ATOM 79 CG ASN A 7 -2.011 7.751 -9.480 1.00 0.00 C ATOM 80 OD1 ASN A 7 -2.217 8.951 -9.373 1.00 0.00 O ATOM 81 ND2 ASN A 7 -1.134 7.270 -10.331 1.00 0.00 N ATOM 0 H ASN A 7 -1.436 6.875 -6.189 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.845 8.108 -7.363 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.141 5.844 -8.512 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.657 6.411 -9.186 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -0.601 7.903 -10.927 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -0.986 6.263 -10.396 1.00 0.00 H new ATOM 88 N CYS A 8 -5.064 6.410 -5.917 1.00 0.00 N ATOM 89 CA CYS A 8 -5.758 5.340 -5.264 1.00 0.00 C ATOM 90 C CYS A 8 -6.988 4.894 -6.025 1.00 0.00 C ATOM 91 O CYS A 8 -7.871 5.678 -6.341 1.00 0.00 O ATOM 92 CB CYS A 8 -6.057 5.585 -3.782 1.00 0.00 C ATOM 93 SG CYS A 8 -6.845 4.140 -2.977 1.00 0.00 S ATOM 0 H CYS A 8 -5.501 7.330 -5.865 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.050 4.512 -5.276 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.129 5.825 -3.262 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.710 6.452 -3.685 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.195 3.840 -1.892 1.00 0.00 H new ATOM 98 N GLN A 9 -7.013 3.612 -6.301 1.00 0.00 N ATOM 99 CA GLN A 9 -8.107 2.948 -7.008 1.00 0.00 C ATOM 100 C GLN A 9 -9.271 2.638 -6.039 1.00 0.00 C ATOM 101 O GLN A 9 -10.333 2.179 -6.448 1.00 0.00 O ATOM 102 CB GLN A 9 -7.575 1.636 -7.610 1.00 0.00 C ATOM 103 CG GLN A 9 -6.378 1.809 -8.536 1.00 0.00 C ATOM 104 CD GLN A 9 -5.854 0.495 -9.078 1.00 0.00 C ATOM 105 OE1 GLN A 9 -6.589 -0.461 -9.248 1.00 0.00 O ATOM 106 NE2 GLN A 9 -4.573 0.446 -9.335 1.00 0.00 N ATOM 0 H GLN A 9 -6.259 2.977 -6.038 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.480 3.604 -7.795 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.297 0.964 -6.798 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.380 1.151 -8.163 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.660 2.453 -9.369 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.579 2.318 -7.997 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.990 1.268 -9.180 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.157 -0.415 -9.691 1.00 0.00 H new ATOM 115 N ARG A 10 -9.031 2.902 -4.746 1.00 0.00 N ATOM 116 CA ARG A 10 -9.980 2.619 -3.641 1.00 0.00 C ATOM 117 C ARG A 10 -10.490 1.135 -3.609 1.00 0.00 C ATOM 118 O ARG A 10 -11.640 0.901 -3.257 1.00 0.00 O ATOM 119 CB ARG A 10 -11.170 3.594 -3.697 1.00 0.00 C ATOM 120 CG ARG A 10 -10.798 5.052 -3.481 1.00 0.00 C ATOM 121 CD ARG A 10 -12.023 5.948 -3.616 1.00 0.00 C ATOM 122 NE ARG A 10 -13.086 5.580 -2.653 1.00 0.00 N ATOM 123 CZ ARG A 10 -14.409 5.781 -2.857 1.00 0.00 C ATOM 124 NH1 ARG A 10 -14.824 6.323 -3.994 1.00 0.00 N ATOM 125 NH2 ARG A 10 -15.305 5.419 -1.921 1.00 0.00 N ATOM 0 H ARG A 10 -8.160 3.325 -4.426 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.423 2.767 -2.716 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -11.659 3.496 -4.666 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -11.899 3.302 -2.941 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.358 5.177 -2.492 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.042 5.351 -4.207 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -11.732 6.986 -3.456 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -12.413 5.879 -4.631 1.00 0.00 H new ATOM 0 HE ARG A 10 -12.802 5.145 -1.775 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -14.147 6.586 -4.710 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -15.820 6.476 -4.152 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.989 4.990 -1.051 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -16.300 5.573 -2.081 1.00 0.00 H new ATOM 139 N PRO A 11 -9.618 0.104 -3.878 1.00 0.00 N ATOM 140 CA PRO A 11 -10.069 -1.283 -3.950 1.00 0.00 C ATOM 141 C PRO A 11 -10.358 -1.866 -2.566 1.00 0.00 C ATOM 142 O PRO A 11 -9.548 -1.713 -1.627 1.00 0.00 O ATOM 143 CB PRO A 11 -8.878 -2.026 -4.582 1.00 0.00 C ATOM 144 CG PRO A 11 -7.932 -0.959 -5.006 1.00 0.00 C ATOM 145 CD PRO A 11 -8.181 0.181 -4.082 1.00 0.00 C ATOM 0 HA PRO A 11 -10.997 -1.372 -4.515 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.412 -2.703 -3.866 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -9.197 -2.630 -5.432 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.899 -1.301 -4.939 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.105 -0.670 -6.042 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.631 0.075 -3.147 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.883 1.133 -4.521 1.00 0.00 H new ATOM 153 N CYS A 12 -11.476 -2.530 -2.450 1.00 0.00 N ATOM 154 CA CYS A 12 -11.891 -3.151 -1.220 1.00 0.00 C ATOM 155 C CYS A 12 -12.232 -4.616 -1.487 1.00 0.00 C ATOM 156 O CYS A 12 -13.026 -4.913 -2.386 1.00 0.00 O ATOM 157 CB CYS A 12 -13.120 -2.416 -0.669 1.00 0.00 C ATOM 158 SG CYS A 12 -13.767 -3.084 0.874 1.00 0.00 S ATOM 0 H CYS A 12 -12.135 -2.657 -3.218 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.086 -3.098 -0.487 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -12.861 -1.368 -0.515 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -13.909 -2.443 -1.420 1.00 0.00 H new ATOM 0 HG CYS A 12 -14.799 -2.389 1.249 1.00 0.00 H new ATOM 164 N LYS A 13 -11.601 -5.513 -0.748 1.00 0.00 N ATOM 165 CA LYS A 13 -11.838 -6.943 -0.865 1.00 0.00 C ATOM 166 C LYS A 13 -11.619 -7.584 0.489 1.00 0.00 C ATOM 167 O LYS A 13 -11.016 -6.975 1.372 1.00 0.00 O ATOM 168 CB LYS A 13 -10.863 -7.614 -1.867 1.00 0.00 C ATOM 169 CG LYS A 13 -10.940 -7.146 -3.311 1.00 0.00 C ATOM 170 CD LYS A 13 -10.027 -7.994 -4.194 1.00 0.00 C ATOM 171 CE LYS A 13 -10.128 -7.624 -5.667 1.00 0.00 C ATOM 172 NZ LYS A 13 -9.627 -6.264 -5.966 1.00 0.00 N ATOM 0 H LYS A 13 -10.904 -5.268 -0.044 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.858 -7.082 -1.223 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.845 -7.453 -1.511 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.042 -8.689 -1.848 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.968 -7.214 -3.668 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.649 -6.098 -3.376 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.995 -7.875 -3.863 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.282 -9.046 -4.069 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.565 -8.348 -6.256 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.169 -7.697 -5.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.724 -6.074 -6.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.179 -5.565 -5.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.625 -6.196 -5.695 1.00 0.00 H new ATOM 186 N ASP A 14 -12.098 -8.808 0.641 1.00 0.00 N ATOM 187 CA ASP A 14 -11.857 -9.601 1.872 1.00 0.00 C ATOM 188 C ASP A 14 -10.458 -10.152 1.841 1.00 0.00 C ATOM 189 O ASP A 14 -9.928 -10.607 2.845 1.00 0.00 O ATOM 190 CB ASP A 14 -12.816 -10.791 1.977 1.00 0.00 C ATOM 191 CG ASP A 14 -14.261 -10.408 2.034 1.00 0.00 C ATOM 192 OD1 ASP A 14 -14.838 -10.161 0.961 1.00 0.00 O ATOM 193 OD2 ASP A 14 -14.835 -10.386 3.138 1.00 0.00 O ATOM 0 H ASP A 14 -12.658 -9.289 -0.063 1.00 0.00 H new ATOM 0 HA ASP A 14 -12.011 -8.938 2.723 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.659 -11.447 1.121 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -12.568 -11.366 2.869 1.00 0.00 H new ATOM 198 N LYS A 15 -9.862 -10.100 0.673 1.00 0.00 N ATOM 199 CA LYS A 15 -8.552 -10.637 0.456 1.00 0.00 C ATOM 200 C LYS A 15 -7.705 -9.597 -0.269 1.00 0.00 C ATOM 201 O LYS A 15 -7.755 -9.501 -1.499 1.00 0.00 O ATOM 202 CB LYS A 15 -8.619 -11.940 -0.386 1.00 0.00 C ATOM 203 CG LYS A 15 -9.525 -13.054 0.179 1.00 0.00 C ATOM 204 CD LYS A 15 -9.445 -14.318 -0.679 1.00 0.00 C ATOM 205 CE LYS A 15 -10.366 -15.429 -0.174 1.00 0.00 C ATOM 206 NZ LYS A 15 -11.810 -15.086 -0.292 1.00 0.00 N ATOM 0 H LYS A 15 -10.281 -9.679 -0.156 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.104 -10.879 1.420 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.967 -11.687 -1.387 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.609 -12.336 -0.490 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.227 -13.286 1.202 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.556 -12.703 0.219 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.708 -14.072 -1.708 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.417 -14.680 -0.691 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.168 -16.341 -0.736 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.133 -15.641 0.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.386 -15.907 -0.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.028 -14.283 0.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.026 -14.828 -1.276 1.00 0.00 H new ATOM 220 N VAL A 16 -6.998 -8.770 0.492 1.00 0.00 N ATOM 221 CA VAL A 16 -6.120 -7.730 -0.063 1.00 0.00 C ATOM 222 C VAL A 16 -5.276 -7.070 1.040 1.00 0.00 C ATOM 223 O VAL A 16 -5.765 -6.327 1.875 1.00 0.00 O ATOM 224 CB VAL A 16 -6.868 -6.644 -0.906 1.00 0.00 C ATOM 225 CG1 VAL A 16 -7.928 -5.958 -0.083 1.00 0.00 C ATOM 226 CG2 VAL A 16 -5.874 -5.623 -1.453 1.00 0.00 C ATOM 0 H VAL A 16 -7.013 -8.796 1.512 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.461 -8.250 -0.759 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.359 -7.140 -1.743 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.433 -5.208 -0.692 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.654 -6.694 0.262 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.465 -5.475 0.777 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.407 -4.873 -2.037 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.358 -5.138 -0.625 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.146 -6.128 -2.088 1.00 0.00 H new ATOM 236 N ASP A 17 -4.059 -7.448 1.070 1.00 0.00 N ATOM 237 CA ASP A 17 -3.074 -6.920 2.004 1.00 0.00 C ATOM 238 C ASP A 17 -2.731 -5.454 1.700 1.00 0.00 C ATOM 239 O ASP A 17 -2.607 -5.046 0.519 1.00 0.00 O ATOM 240 CB ASP A 17 -1.802 -7.759 1.926 1.00 0.00 C ATOM 241 CG ASP A 17 -2.084 -9.232 1.960 1.00 0.00 C ATOM 242 OD1 ASP A 17 -2.329 -9.809 0.864 1.00 0.00 O ATOM 243 OD2 ASP A 17 -2.092 -9.813 3.054 1.00 0.00 O ATOM 0 H ASP A 17 -3.682 -8.154 0.437 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.502 -6.967 3.005 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.266 -7.516 1.009 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.147 -7.498 2.757 1.00 0.00 H new ATOM 248 N TRP A 18 -2.575 -4.684 2.755 1.00 0.00 N ATOM 249 CA TRP A 18 -2.221 -3.269 2.693 1.00 0.00 C ATOM 250 C TRP A 18 -0.788 -3.104 3.148 1.00 0.00 C ATOM 251 O TRP A 18 -0.262 -3.970 3.833 1.00 0.00 O ATOM 252 CB TRP A 18 -3.128 -2.450 3.624 1.00 0.00 C ATOM 253 CG TRP A 18 -4.585 -2.431 3.265 1.00 0.00 C ATOM 254 CD1 TRP A 18 -5.395 -3.500 3.037 1.00 0.00 C ATOM 255 CD2 TRP A 18 -5.414 -1.276 3.155 1.00 0.00 C ATOM 256 NE1 TRP A 18 -6.665 -3.079 2.759 1.00 0.00 N ATOM 257 CE2 TRP A 18 -6.707 -1.719 2.833 1.00 0.00 C ATOM 258 CE3 TRP A 18 -5.183 0.089 3.277 1.00 0.00 C ATOM 259 CZ2 TRP A 18 -7.766 -0.847 2.649 1.00 0.00 C ATOM 260 CZ3 TRP A 18 -6.231 0.957 3.099 1.00 0.00 C ATOM 261 CH2 TRP A 18 -7.515 0.486 2.786 1.00 0.00 C ATOM 0 H TRP A 18 -2.692 -5.027 3.708 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.345 -2.916 1.669 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.028 -2.843 4.636 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -2.764 -1.423 3.643 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.080 -4.532 3.071 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.454 -3.685 2.533 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.196 0.460 3.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.754 -1.209 2.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.065 2.019 3.201 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.320 1.193 2.651 1.00 0.00 H new ATOM 272 N VAL A 19 -0.159 -2.012 2.794 1.00 0.00 N ATOM 273 CA VAL A 19 1.214 -1.772 3.207 1.00 0.00 C ATOM 274 C VAL A 19 1.337 -0.403 3.880 1.00 0.00 C ATOM 275 O VAL A 19 0.779 0.582 3.410 1.00 0.00 O ATOM 276 CB VAL A 19 2.248 -1.887 2.023 1.00 0.00 C ATOM 277 CG1 VAL A 19 2.294 -3.295 1.463 1.00 0.00 C ATOM 278 CG2 VAL A 19 1.938 -0.898 0.912 1.00 0.00 C ATOM 0 H VAL A 19 -0.568 -1.273 2.223 1.00 0.00 H new ATOM 0 HA VAL A 19 1.463 -2.558 3.920 1.00 0.00 H new ATOM 0 HB VAL A 19 3.228 -1.645 2.435 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.017 -3.339 0.648 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.590 -3.990 2.249 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.308 -3.570 1.088 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.672 -1.006 0.113 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.941 -1.094 0.518 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.979 0.117 1.307 1.00 0.00 H new ATOM 288 N GLN A 20 2.009 -0.361 4.983 1.00 0.00 N ATOM 289 CA GLN A 20 2.248 0.863 5.702 1.00 0.00 C ATOM 290 C GLN A 20 3.653 1.329 5.401 1.00 0.00 C ATOM 291 O GLN A 20 4.562 0.501 5.292 1.00 0.00 O ATOM 292 CB GLN A 20 2.079 0.644 7.222 1.00 0.00 C ATOM 293 CG GLN A 20 2.326 1.896 8.070 1.00 0.00 C ATOM 294 CD GLN A 20 2.162 1.667 9.560 1.00 0.00 C ATOM 295 OE1 GLN A 20 1.393 0.811 9.998 1.00 0.00 O ATOM 296 NE2 GLN A 20 2.878 2.410 10.348 1.00 0.00 N ATOM 0 H GLN A 20 2.417 -1.185 5.423 1.00 0.00 H new ATOM 0 HA GLN A 20 1.526 1.617 5.388 1.00 0.00 H new ATOM 0 HB2 GLN A 20 1.069 0.282 7.415 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.765 -0.139 7.543 1.00 0.00 H new ATOM 0 HG2 GLN A 20 3.335 2.261 7.877 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.637 2.679 7.754 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.507 3.111 9.956 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.812 2.293 11.359 1.00 0.00 H new ATOM 305 N CYS A 21 3.844 2.614 5.206 1.00 0.00 N ATOM 306 CA CYS A 21 5.175 3.089 4.988 1.00 0.00 C ATOM 307 C CYS A 21 5.809 3.490 6.317 1.00 0.00 C ATOM 308 O CYS A 21 5.588 4.601 6.838 1.00 0.00 O ATOM 309 CB CYS A 21 5.234 4.209 3.936 1.00 0.00 C ATOM 310 SG CYS A 21 4.432 5.752 4.360 1.00 0.00 S ATOM 0 H CYS A 21 3.113 3.325 5.195 1.00 0.00 H new ATOM 0 HA CYS A 21 5.765 2.274 4.569 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.282 4.418 3.720 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.787 3.835 3.015 1.00 0.00 H new ATOM 0 HG CYS A 21 3.455 5.975 3.532 1.00 0.00 H new ATOM 315 N ASP A 22 6.617 2.606 6.843 1.00 0.00 N ATOM 316 CA ASP A 22 7.228 2.780 8.156 1.00 0.00 C ATOM 317 C ASP A 22 8.504 3.606 8.051 1.00 0.00 C ATOM 318 O ASP A 22 9.338 3.611 8.938 1.00 0.00 O ATOM 319 CB ASP A 22 7.491 1.415 8.842 1.00 0.00 C ATOM 320 CG ASP A 22 6.226 0.719 9.351 1.00 0.00 C ATOM 321 OD1 ASP A 22 5.487 0.116 8.553 1.00 0.00 O ATOM 322 OD2 ASP A 22 5.973 0.764 10.579 1.00 0.00 O ATOM 0 H ASP A 22 6.878 1.736 6.378 1.00 0.00 H new ATOM 0 HA ASP A 22 6.525 3.327 8.785 1.00 0.00 H new ATOM 0 HB2 ASP A 22 7.996 0.756 8.135 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.172 1.566 9.680 1.00 0.00 H new ATOM 327 N GLY A 23 8.589 4.384 6.975 1.00 0.00 N ATOM 328 CA GLY A 23 9.731 5.203 6.735 1.00 0.00 C ATOM 329 C GLY A 23 9.520 6.620 7.246 1.00 0.00 C ATOM 330 O GLY A 23 10.425 7.449 7.154 1.00 0.00 O ATOM 0 H GLY A 23 7.864 4.451 6.261 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.602 4.766 7.222 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.943 5.229 5.666 1.00 0.00 H new ATOM 334 N GLY A 24 8.314 6.919 7.781 1.00 0.00 N ATOM 335 CA GLY A 24 8.089 8.256 8.299 1.00 0.00 C ATOM 336 C GLY A 24 6.641 8.778 8.229 1.00 0.00 C ATOM 337 O GLY A 24 6.287 9.680 8.977 1.00 0.00 O ATOM 0 H GLY A 24 7.526 6.276 7.857 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.411 8.279 9.340 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.729 8.948 7.752 1.00 0.00 H new ATOM 341 N CYS A 25 5.804 8.257 7.322 1.00 0.00 N ATOM 342 CA CYS A 25 4.417 8.786 7.246 1.00 0.00 C ATOM 343 C CYS A 25 3.484 7.919 8.073 1.00 0.00 C ATOM 344 O CYS A 25 2.497 8.411 8.619 1.00 0.00 O ATOM 345 CB CYS A 25 3.889 8.791 5.811 1.00 0.00 C ATOM 346 SG CYS A 25 5.050 9.346 4.561 1.00 0.00 S ATOM 0 H CYS A 25 6.033 7.514 6.662 1.00 0.00 H new ATOM 0 HA CYS A 25 4.446 9.808 7.625 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.565 7.781 5.558 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.006 9.428 5.770 1.00 0.00 H new ATOM 0 HG CYS A 25 5.059 8.502 3.572 1.00 0.00 H new ATOM 351 N ASP A 26 3.809 6.612 8.138 1.00 0.00 N ATOM 352 CA ASP A 26 2.981 5.596 8.834 1.00 0.00 C ATOM 353 C ASP A 26 1.590 5.475 8.217 1.00 0.00 C ATOM 354 O ASP A 26 0.680 4.918 8.817 1.00 0.00 O ATOM 355 CB ASP A 26 2.895 5.853 10.349 1.00 0.00 C ATOM 356 CG ASP A 26 4.220 5.675 11.041 1.00 0.00 C ATOM 357 OD1 ASP A 26 5.019 6.613 11.047 1.00 0.00 O ATOM 358 OD2 ASP A 26 4.458 4.580 11.598 1.00 0.00 O ATOM 0 H ASP A 26 4.652 6.227 7.711 1.00 0.00 H new ATOM 0 HA ASP A 26 3.487 4.641 8.696 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.532 6.866 10.522 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.165 5.173 10.789 1.00 0.00 H new ATOM 363 N GLU A 27 1.455 5.938 6.997 1.00 0.00 N ATOM 364 CA GLU A 27 0.196 5.882 6.295 1.00 0.00 C ATOM 365 C GLU A 27 0.027 4.525 5.587 1.00 0.00 C ATOM 366 O GLU A 27 1.021 3.826 5.334 1.00 0.00 O ATOM 367 CB GLU A 27 0.054 7.081 5.327 1.00 0.00 C ATOM 368 CG GLU A 27 -0.026 8.436 6.058 1.00 0.00 C ATOM 369 CD GLU A 27 -0.228 9.648 5.135 1.00 0.00 C ATOM 370 OE1 GLU A 27 -1.374 9.875 4.672 1.00 0.00 O ATOM 371 OE2 GLU A 27 0.731 10.379 4.876 1.00 0.00 O ATOM 0 H GLU A 27 2.214 6.363 6.464 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.615 5.964 7.018 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.903 7.092 4.644 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.842 6.948 4.720 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.847 8.400 6.774 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.890 8.580 6.630 1.00 0.00 H new ATOM 378 N TRP A 28 -1.212 4.174 5.283 1.00 0.00 N ATOM 379 CA TRP A 28 -1.547 2.880 4.679 1.00 0.00 C ATOM 380 C TRP A 28 -1.872 3.000 3.199 1.00 0.00 C ATOM 381 O TRP A 28 -2.722 3.808 2.791 1.00 0.00 O ATOM 382 CB TRP A 28 -2.685 2.188 5.427 1.00 0.00 C ATOM 383 CG TRP A 28 -2.305 1.746 6.809 1.00 0.00 C ATOM 384 CD1 TRP A 28 -2.278 2.505 7.945 1.00 0.00 C ATOM 385 CD2 TRP A 28 -1.889 0.431 7.198 1.00 0.00 C ATOM 386 NE1 TRP A 28 -1.860 1.739 9.014 1.00 0.00 N ATOM 387 CE2 TRP A 28 -1.628 0.461 8.580 1.00 0.00 C ATOM 388 CE3 TRP A 28 -1.720 -0.776 6.510 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -1.212 -0.661 9.285 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.301 -1.883 7.208 1.00 0.00 C ATOM 391 CH2 TRP A 28 -1.049 -1.817 8.589 1.00 0.00 C ATOM 0 H TRP A 28 -2.020 4.774 5.446 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.655 2.260 4.767 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.534 2.868 5.491 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.013 1.321 4.853 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.545 3.550 7.998 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.743 2.071 9.971 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.915 -0.836 5.450 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.025 -0.617 10.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.163 -2.819 6.687 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.719 -2.704 9.109 1.00 0.00 H new ATOM 402 N PHE A 29 -1.198 2.191 2.419 1.00 0.00 N ATOM 403 CA PHE A 29 -1.325 2.188 0.978 1.00 0.00 C ATOM 404 C PHE A 29 -1.846 0.823 0.533 1.00 0.00 C ATOM 405 O PHE A 29 -1.686 -0.172 1.244 1.00 0.00 O ATOM 406 CB PHE A 29 0.079 2.396 0.335 1.00 0.00 C ATOM 407 CG PHE A 29 0.850 3.623 0.807 1.00 0.00 C ATOM 408 CD1 PHE A 29 1.351 3.675 2.080 1.00 0.00 C ATOM 409 CD2 PHE A 29 1.067 4.712 -0.028 1.00 0.00 C ATOM 410 CE1 PHE A 29 2.040 4.757 2.528 1.00 0.00 C ATOM 411 CE2 PHE A 29 1.761 5.816 0.424 1.00 0.00 C ATOM 412 CZ PHE A 29 2.249 5.831 1.711 1.00 0.00 C ATOM 0 H PHE A 29 -0.533 1.503 2.772 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.004 2.983 0.672 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.684 1.511 0.535 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.043 2.461 -0.746 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.195 2.837 2.743 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.689 4.694 -1.040 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.425 4.768 3.537 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.920 6.662 -0.228 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.795 6.689 2.073 1.00 0.00 H new ATOM 422 N HIS A 30 -2.466 0.779 -0.630 1.00 0.00 N ATOM 423 CA HIS A 30 -2.904 -0.481 -1.236 1.00 0.00 C ATOM 424 C HIS A 30 -1.822 -0.946 -2.157 1.00 0.00 C ATOM 425 O HIS A 30 -1.251 -0.136 -2.880 1.00 0.00 O ATOM 426 CB HIS A 30 -4.183 -0.312 -2.085 1.00 0.00 C ATOM 427 CG HIS A 30 -5.461 -0.110 -1.371 1.00 0.00 C ATOM 428 ND1 HIS A 30 -6.070 1.121 -1.288 1.00 0.00 N ATOM 429 CD2 HIS A 30 -6.315 -0.997 -0.826 1.00 0.00 C ATOM 430 CE1 HIS A 30 -7.261 0.968 -0.712 1.00 0.00 C ATOM 431 NE2 HIS A 30 -7.426 -0.310 -0.433 1.00 0.00 N ATOM 0 H HIS A 30 -2.683 1.606 -1.186 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.112 -1.186 -0.431 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.033 0.538 -2.751 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.287 -1.196 -2.714 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.150 -2.059 -0.719 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.971 1.756 -0.508 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.251 -0.719 0.006 1.00 0.00 H new ATOM 439 N GLN A 31 -1.555 -2.228 -2.155 1.00 0.00 N ATOM 440 CA GLN A 31 -0.526 -2.787 -3.027 1.00 0.00 C ATOM 441 C GLN A 31 -0.767 -2.462 -4.495 1.00 0.00 C ATOM 442 O GLN A 31 0.114 -2.034 -5.168 1.00 0.00 O ATOM 443 CB GLN A 31 -0.343 -4.281 -2.829 1.00 0.00 C ATOM 444 CG GLN A 31 0.270 -4.652 -1.500 1.00 0.00 C ATOM 445 CD GLN A 31 0.418 -6.140 -1.341 1.00 0.00 C ATOM 446 OE1 GLN A 31 1.414 -6.704 -1.721 1.00 0.00 O ATOM 447 NE2 GLN A 31 -0.555 -6.772 -0.752 1.00 0.00 N ATOM 0 H GLN A 31 -2.029 -2.911 -1.564 1.00 0.00 H new ATOM 0 HA GLN A 31 0.404 -2.301 -2.731 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.312 -4.771 -2.920 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.287 -4.669 -3.629 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.248 -4.179 -1.408 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -0.351 -4.262 -0.693 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.382 -6.261 -0.444 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.490 -7.778 -0.598 1.00 0.00 H new ATOM 456 N VAL A 32 -1.962 -2.628 -4.960 1.00 0.00 N ATOM 457 CA VAL A 32 -2.229 -2.359 -6.365 1.00 0.00 C ATOM 458 C VAL A 32 -2.224 -0.842 -6.669 1.00 0.00 C ATOM 459 O VAL A 32 -1.725 -0.407 -7.697 1.00 0.00 O ATOM 460 CB VAL A 32 -3.571 -2.987 -6.813 1.00 0.00 C ATOM 461 CG1 VAL A 32 -4.700 -2.410 -6.001 1.00 0.00 C ATOM 462 CG2 VAL A 32 -3.810 -2.735 -8.282 1.00 0.00 C ATOM 0 H VAL A 32 -2.765 -2.941 -4.414 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.422 -2.821 -6.934 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.525 -4.064 -6.650 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.642 -2.855 -6.320 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.536 -2.626 -4.945 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.740 -1.331 -6.149 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.758 -3.184 -8.579 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.844 -1.661 -8.466 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.001 -3.178 -8.863 1.00 0.00 H new ATOM 472 N CYS A 33 -2.751 -0.066 -5.737 1.00 0.00 N ATOM 473 CA CYS A 33 -2.902 1.360 -5.947 1.00 0.00 C ATOM 474 C CYS A 33 -1.554 2.089 -5.901 1.00 0.00 C ATOM 475 O CYS A 33 -1.353 3.064 -6.602 1.00 0.00 O ATOM 476 CB CYS A 33 -3.968 1.984 -4.986 1.00 0.00 C ATOM 477 SG CYS A 33 -3.438 2.379 -3.321 1.00 0.00 S ATOM 0 H CYS A 33 -3.080 -0.400 -4.831 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.289 1.500 -6.956 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.344 2.898 -5.446 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.808 1.292 -4.918 1.00 0.00 H new ATOM 0 HG CYS A 33 -4.120 3.393 -2.877 1.00 0.00 H new ATOM 482 N VAL A 34 -0.619 1.595 -5.107 1.00 0.00 N ATOM 483 CA VAL A 34 0.658 2.234 -5.027 1.00 0.00 C ATOM 484 C VAL A 34 1.727 1.423 -5.811 1.00 0.00 C ATOM 485 O VAL A 34 2.916 1.786 -5.829 1.00 0.00 O ATOM 486 CB VAL A 34 1.089 2.383 -3.556 1.00 0.00 C ATOM 487 CG1 VAL A 34 1.774 1.151 -3.006 1.00 0.00 C ATOM 488 CG2 VAL A 34 1.853 3.638 -3.372 1.00 0.00 C ATOM 0 H VAL A 34 -0.729 0.766 -4.522 1.00 0.00 H new ATOM 0 HA VAL A 34 0.573 3.224 -5.475 1.00 0.00 H new ATOM 0 HB VAL A 34 0.190 2.466 -2.946 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.052 1.323 -1.966 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.095 0.300 -3.064 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.670 0.941 -3.591 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.152 3.732 -2.328 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.741 3.619 -4.004 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.229 4.488 -3.649 1.00 0.00 H new ATOM 498 N GLY A 35 1.274 0.380 -6.499 1.00 0.00 N ATOM 499 CA GLY A 35 2.188 -0.515 -7.213 1.00 0.00 C ATOM 500 C GLY A 35 3.187 -1.293 -6.322 1.00 0.00 C ATOM 501 O GLY A 35 4.386 -0.995 -6.315 1.00 0.00 O ATOM 0 H GLY A 35 0.288 0.132 -6.579 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.596 -1.234 -7.780 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.754 0.073 -7.936 1.00 0.00 H new ATOM 505 N VAL A 36 2.689 -2.265 -5.590 1.00 0.00 N ATOM 506 CA VAL A 36 3.463 -3.192 -4.788 1.00 0.00 C ATOM 507 C VAL A 36 3.026 -4.592 -5.185 1.00 0.00 C ATOM 508 O VAL A 36 1.860 -4.790 -5.549 1.00 0.00 O ATOM 509 CB VAL A 36 3.162 -3.004 -3.257 1.00 0.00 C ATOM 510 CG1 VAL A 36 3.808 -4.085 -2.390 1.00 0.00 C ATOM 511 CG2 VAL A 36 3.591 -1.641 -2.786 1.00 0.00 C ATOM 0 H VAL A 36 1.686 -2.440 -5.534 1.00 0.00 H new ATOM 0 HA VAL A 36 4.526 -3.022 -4.956 1.00 0.00 H new ATOM 0 HB VAL A 36 2.082 -3.099 -3.144 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.566 -3.904 -1.343 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.429 -5.063 -2.686 1.00 0.00 H new ATOM 0 HG13 VAL A 36 4.890 -4.059 -2.522 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.371 -1.537 -1.723 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.662 -1.520 -2.949 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.051 -0.876 -3.344 1.00 0.00 H new ATOM 521 N SER A 37 3.917 -5.541 -5.146 1.00 0.00 N ATOM 522 CA SER A 37 3.569 -6.891 -5.428 1.00 0.00 C ATOM 523 C SER A 37 3.410 -7.625 -4.083 1.00 0.00 C ATOM 524 O SER A 37 4.075 -7.256 -3.102 1.00 0.00 O ATOM 525 CB SER A 37 4.672 -7.521 -6.276 1.00 0.00 C ATOM 526 OG SER A 37 5.934 -7.410 -5.631 1.00 0.00 O ATOM 0 H SER A 37 4.900 -5.395 -4.918 1.00 0.00 H new ATOM 0 HA SER A 37 2.635 -6.956 -5.986 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.442 -8.571 -6.456 1.00 0.00 H new ATOM 0 HB3 SER A 37 4.712 -7.032 -7.249 1.00 0.00 H new ATOM 0 HG SER A 37 6.625 -7.821 -6.191 1.00 0.00 H new ATOM 532 N PRO A 38 2.548 -8.659 -4.014 1.00 0.00 N ATOM 533 CA PRO A 38 2.273 -9.417 -2.764 1.00 0.00 C ATOM 534 C PRO A 38 3.548 -9.950 -2.102 1.00 0.00 C ATOM 535 O PRO A 38 3.613 -10.131 -0.894 1.00 0.00 O ATOM 536 CB PRO A 38 1.385 -10.589 -3.246 1.00 0.00 C ATOM 537 CG PRO A 38 1.529 -10.594 -4.736 1.00 0.00 C ATOM 538 CD PRO A 38 1.746 -9.170 -5.128 1.00 0.00 C ATOM 0 HA PRO A 38 1.806 -8.789 -2.005 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.711 -11.535 -2.814 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.346 -10.445 -2.950 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.368 -11.217 -5.046 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.637 -11.000 -5.214 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.271 -9.086 -6.080 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.805 -8.629 -5.234 1.00 0.00 H new ATOM 546 N GLU A 39 4.563 -10.134 -2.914 1.00 0.00 N ATOM 547 CA GLU A 39 5.825 -10.677 -2.496 1.00 0.00 C ATOM 548 C GLU A 39 6.616 -9.630 -1.671 1.00 0.00 C ATOM 549 O GLU A 39 7.320 -9.967 -0.712 1.00 0.00 O ATOM 550 CB GLU A 39 6.608 -11.082 -3.744 1.00 0.00 C ATOM 551 CG GLU A 39 7.871 -11.870 -3.484 1.00 0.00 C ATOM 552 CD GLU A 39 8.601 -12.193 -4.768 1.00 0.00 C ATOM 553 OE1 GLU A 39 8.027 -12.892 -5.646 1.00 0.00 O ATOM 554 OE2 GLU A 39 9.729 -11.729 -4.936 1.00 0.00 O ATOM 0 H GLU A 39 4.528 -9.903 -3.907 1.00 0.00 H new ATOM 0 HA GLU A 39 5.666 -11.548 -1.860 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.956 -11.673 -4.387 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.869 -10.180 -4.298 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.527 -11.300 -2.826 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.623 -12.795 -2.964 1.00 0.00 H new ATOM 561 N MET A 40 6.457 -8.355 -2.042 1.00 0.00 N ATOM 562 CA MET A 40 7.195 -7.273 -1.402 1.00 0.00 C ATOM 563 C MET A 40 6.645 -6.976 -0.021 1.00 0.00 C ATOM 564 O MET A 40 7.393 -6.726 0.897 1.00 0.00 O ATOM 565 CB MET A 40 7.186 -5.983 -2.249 1.00 0.00 C ATOM 566 CG MET A 40 8.119 -4.891 -1.684 1.00 0.00 C ATOM 567 SD MET A 40 8.542 -3.549 -2.837 1.00 0.00 S ATOM 568 CE MET A 40 6.965 -2.829 -3.200 1.00 0.00 C ATOM 0 H MET A 40 5.823 -8.052 -2.782 1.00 0.00 H new ATOM 0 HA MET A 40 8.226 -7.614 -1.311 1.00 0.00 H new ATOM 0 HB2 MET A 40 7.488 -6.221 -3.269 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.169 -5.595 -2.301 1.00 0.00 H new ATOM 0 HG2 MET A 40 7.647 -4.455 -0.803 1.00 0.00 H new ATOM 0 HG3 MET A 40 9.042 -5.364 -1.350 1.00 0.00 H new ATOM 0 HE1 MET A 40 7.109 -1.880 -3.716 1.00 0.00 H new ATOM 0 HE2 MET A 40 6.394 -3.505 -3.836 1.00 0.00 H new ATOM 0 HE3 MET A 40 6.421 -2.658 -2.271 1.00 0.00 H new ATOM 578 N ALA A 41 5.327 -7.048 0.103 1.00 0.00 N ATOM 579 CA ALA A 41 4.620 -6.716 1.353 1.00 0.00 C ATOM 580 C ALA A 41 5.122 -7.530 2.557 1.00 0.00 C ATOM 581 O ALA A 41 5.303 -6.977 3.644 1.00 0.00 O ATOM 582 CB ALA A 41 3.110 -6.891 1.162 1.00 0.00 C ATOM 0 H ALA A 41 4.709 -7.337 -0.655 1.00 0.00 H new ATOM 0 HA ALA A 41 4.836 -5.672 1.581 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.595 -6.644 2.090 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.765 -6.229 0.368 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.895 -7.925 0.892 1.00 0.00 H new ATOM 588 N GLU A 42 5.319 -8.821 2.372 1.00 0.00 N ATOM 589 CA GLU A 42 5.874 -9.619 3.455 1.00 0.00 C ATOM 590 C GLU A 42 7.412 -9.609 3.505 1.00 0.00 C ATOM 591 O GLU A 42 7.998 -9.443 4.580 1.00 0.00 O ATOM 592 CB GLU A 42 5.357 -11.067 3.476 1.00 0.00 C ATOM 593 CG GLU A 42 3.877 -11.213 3.822 1.00 0.00 C ATOM 594 CD GLU A 42 3.476 -12.668 3.979 1.00 0.00 C ATOM 595 OE1 GLU A 42 3.090 -13.304 2.987 1.00 0.00 O ATOM 596 OE2 GLU A 42 3.571 -13.201 5.114 1.00 0.00 O ATOM 0 H GLU A 42 5.112 -9.330 1.512 1.00 0.00 H new ATOM 0 HA GLU A 42 5.511 -9.121 4.354 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.533 -11.515 2.498 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.942 -11.637 4.198 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.665 -10.676 4.746 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.274 -10.752 3.040 1.00 0.00 H new ATOM 603 N ASN A 43 8.066 -9.792 2.365 1.00 0.00 N ATOM 604 CA ASN A 43 9.531 -9.940 2.344 1.00 0.00 C ATOM 605 C ASN A 43 10.345 -8.657 2.550 1.00 0.00 C ATOM 606 O ASN A 43 11.414 -8.704 3.178 1.00 0.00 O ATOM 607 CB ASN A 43 10.002 -10.622 1.048 1.00 0.00 C ATOM 608 CG ASN A 43 9.519 -12.060 0.896 1.00 0.00 C ATOM 609 OD1 ASN A 43 9.338 -12.781 1.871 1.00 0.00 O ATOM 610 ND2 ASN A 43 9.291 -12.474 -0.332 1.00 0.00 N ATOM 0 H ASN A 43 7.620 -9.842 1.449 1.00 0.00 H new ATOM 0 HA ASN A 43 9.730 -10.562 3.217 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.653 -10.040 0.195 1.00 0.00 H new ATOM 0 HB3 ASN A 43 11.092 -10.610 1.018 1.00 0.00 H new ATOM 0 HD21 ASN A 43 8.953 -13.422 -0.496 1.00 0.00 H new ATOM 0 HD22 ASN A 43 9.453 -11.847 -1.120 1.00 0.00 H new ATOM 617 N GLU A 44 9.879 -7.515 2.044 1.00 0.00 N ATOM 618 CA GLU A 44 10.725 -6.330 2.074 1.00 0.00 C ATOM 619 C GLU A 44 10.054 -5.098 2.687 1.00 0.00 C ATOM 620 O GLU A 44 8.837 -5.045 2.840 1.00 0.00 O ATOM 621 CB GLU A 44 11.361 -6.044 0.689 1.00 0.00 C ATOM 622 CG GLU A 44 12.241 -7.209 0.178 1.00 0.00 C ATOM 623 CD GLU A 44 12.919 -6.945 -1.162 1.00 0.00 C ATOM 624 OE1 GLU A 44 12.332 -7.272 -2.215 1.00 0.00 O ATOM 625 OE2 GLU A 44 14.058 -6.440 -1.166 1.00 0.00 O ATOM 0 H GLU A 44 8.958 -7.389 1.625 1.00 0.00 H new ATOM 0 HA GLU A 44 11.539 -6.564 2.760 1.00 0.00 H new ATOM 0 HB2 GLU A 44 10.570 -5.848 -0.035 1.00 0.00 H new ATOM 0 HB3 GLU A 44 11.966 -5.139 0.752 1.00 0.00 H new ATOM 0 HG2 GLU A 44 13.007 -7.423 0.923 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.624 -8.103 0.089 1.00 0.00 H new ATOM 632 N ASP A 45 10.876 -4.113 3.032 1.00 0.00 N ATOM 633 CA ASP A 45 10.448 -2.900 3.736 1.00 0.00 C ATOM 634 C ASP A 45 9.874 -1.851 2.759 1.00 0.00 C ATOM 635 O ASP A 45 10.576 -1.362 1.861 1.00 0.00 O ATOM 636 CB ASP A 45 11.660 -2.324 4.482 1.00 0.00 C ATOM 637 CG ASP A 45 11.323 -1.165 5.386 1.00 0.00 C ATOM 638 OD1 ASP A 45 10.957 -1.414 6.559 1.00 0.00 O ATOM 639 OD2 ASP A 45 11.452 -0.029 4.953 1.00 0.00 O ATOM 0 H ASP A 45 11.875 -4.131 2.829 1.00 0.00 H new ATOM 0 HA ASP A 45 9.654 -3.154 4.438 1.00 0.00 H new ATOM 0 HB2 ASP A 45 12.119 -3.115 5.076 1.00 0.00 H new ATOM 0 HB3 ASP A 45 12.403 -2.000 3.753 1.00 0.00 H new ATOM 644 N TYR A 46 8.589 -1.551 2.909 1.00 0.00 N ATOM 645 CA TYR A 46 7.915 -0.573 2.052 1.00 0.00 C ATOM 646 C TYR A 46 8.197 0.912 2.418 1.00 0.00 C ATOM 647 O TYR A 46 7.754 1.433 3.456 1.00 0.00 O ATOM 648 CB TYR A 46 6.389 -0.846 1.934 1.00 0.00 C ATOM 649 CG TYR A 46 5.630 0.212 1.128 1.00 0.00 C ATOM 650 CD1 TYR A 46 5.537 0.150 -0.260 1.00 0.00 C ATOM 651 CD2 TYR A 46 5.025 1.287 1.767 1.00 0.00 C ATOM 652 CE1 TYR A 46 4.867 1.138 -0.966 1.00 0.00 C ATOM 653 CE2 TYR A 46 4.375 2.255 1.053 1.00 0.00 C ATOM 654 CZ TYR A 46 4.297 2.171 -0.293 1.00 0.00 C ATOM 655 OH TYR A 46 3.670 3.140 -0.971 1.00 0.00 O ATOM 0 H TYR A 46 7.988 -1.971 3.618 1.00 0.00 H new ATOM 0 HA TYR A 46 8.364 -0.720 1.070 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.239 -1.820 1.468 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.961 -0.902 2.935 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.990 -0.674 -0.791 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.069 1.359 2.844 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.799 1.086 -2.043 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.922 3.090 1.567 1.00 0.00 H new ATOM 0 HH TYR A 46 2.861 3.408 -0.486 1.00 0.00 H new ATOM 665 N ILE A 47 8.924 1.555 1.539 1.00 0.00 N ATOM 666 CA ILE A 47 9.166 2.973 1.597 1.00 0.00 C ATOM 667 C ILE A 47 8.237 3.613 0.552 1.00 0.00 C ATOM 668 O ILE A 47 7.965 3.002 -0.473 1.00 0.00 O ATOM 669 CB ILE A 47 10.652 3.311 1.284 1.00 0.00 C ATOM 670 CG1 ILE A 47 11.611 2.577 2.254 1.00 0.00 C ATOM 671 CG2 ILE A 47 10.880 4.818 1.377 1.00 0.00 C ATOM 672 CD1 ILE A 47 11.430 2.936 3.727 1.00 0.00 C ATOM 0 H ILE A 47 9.373 1.096 0.746 1.00 0.00 H new ATOM 0 HA ILE A 47 8.967 3.355 2.598 1.00 0.00 H new ATOM 0 HB ILE A 47 10.865 2.973 0.270 1.00 0.00 H new ATOM 0 HG12 ILE A 47 11.471 1.502 2.137 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.638 2.799 1.964 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.923 5.042 1.156 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.239 5.328 0.658 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.641 5.161 2.384 1.00 0.00 H new ATOM 0 HD11 ILE A 47 12.144 2.374 4.329 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.601 4.004 3.865 1.00 0.00 H new ATOM 0 HD13 ILE A 47 10.416 2.687 4.040 1.00 0.00 H new ATOM 684 N CYS A 48 7.724 4.820 0.796 1.00 0.00 N ATOM 685 CA CYS A 48 6.770 5.390 -0.144 1.00 0.00 C ATOM 686 C CYS A 48 7.404 6.582 -0.865 1.00 0.00 C ATOM 687 O CYS A 48 8.542 6.962 -0.570 1.00 0.00 O ATOM 688 CB CYS A 48 5.516 5.898 0.580 1.00 0.00 C ATOM 689 SG CYS A 48 5.733 7.539 1.351 1.00 0.00 S ATOM 0 H CYS A 48 7.944 5.400 1.606 1.00 0.00 H new ATOM 0 HA CYS A 48 6.494 4.606 -0.850 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.691 5.946 -0.130 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.234 5.179 1.349 1.00 0.00 H new ATOM 0 HG CYS A 48 6.490 7.428 2.402 1.00 0.00 H new ATOM 694 N ILE A 49 6.623 7.181 -1.753 1.00 0.00 N ATOM 695 CA ILE A 49 6.998 8.355 -2.514 1.00 0.00 C ATOM 696 C ILE A 49 7.454 9.543 -1.603 1.00 0.00 C ATOM 697 O ILE A 49 8.433 10.221 -1.896 1.00 0.00 O ATOM 698 CB ILE A 49 5.811 8.765 -3.436 1.00 0.00 C ATOM 699 CG1 ILE A 49 6.158 9.999 -4.251 1.00 0.00 C ATOM 700 CG2 ILE A 49 4.512 8.958 -2.642 1.00 0.00 C ATOM 701 CD1 ILE A 49 5.147 10.323 -5.311 1.00 0.00 C ATOM 0 H ILE A 49 5.682 6.850 -1.967 1.00 0.00 H new ATOM 0 HA ILE A 49 7.864 8.104 -3.126 1.00 0.00 H new ATOM 0 HB ILE A 49 5.636 7.945 -4.132 1.00 0.00 H new ATOM 0 HG12 ILE A 49 6.254 10.852 -3.580 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.130 9.852 -4.721 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.709 9.243 -3.322 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.250 8.026 -2.141 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.653 9.742 -1.898 1.00 0.00 H new ATOM 0 HD11 ILE A 49 5.461 11.216 -5.852 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.067 9.487 -6.005 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.177 10.502 -4.846 1.00 0.00 H new ATOM 713 N ASN A 50 6.765 9.740 -0.484 1.00 0.00 N ATOM 714 CA ASN A 50 7.076 10.830 0.458 1.00 0.00 C ATOM 715 C ASN A 50 8.211 10.455 1.415 1.00 0.00 C ATOM 716 O ASN A 50 8.953 11.311 1.868 1.00 0.00 O ATOM 717 CB ASN A 50 5.830 11.227 1.270 1.00 0.00 C ATOM 718 CG ASN A 50 4.714 11.795 0.416 1.00 0.00 C ATOM 719 OD1 ASN A 50 3.871 11.066 -0.093 1.00 0.00 O ATOM 720 ND2 ASN A 50 4.679 13.104 0.281 1.00 0.00 N ATOM 0 H ASN A 50 5.978 9.157 -0.198 1.00 0.00 H new ATOM 0 HA ASN A 50 7.402 11.679 -0.142 1.00 0.00 H new ATOM 0 HB2 ASN A 50 5.460 10.352 1.805 1.00 0.00 H new ATOM 0 HB3 ASN A 50 6.114 11.964 2.021 1.00 0.00 H new ATOM 0 HD21 ASN A 50 3.934 13.541 -0.261 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.397 13.681 0.718 1.00 0.00 H new ATOM 727 N CYS A 51 8.340 9.166 1.707 1.00 0.00 N ATOM 728 CA CYS A 51 9.406 8.691 2.591 1.00 0.00 C ATOM 729 C CYS A 51 10.754 8.718 1.890 1.00 0.00 C ATOM 730 O CYS A 51 11.782 8.873 2.520 1.00 0.00 O ATOM 731 CB CYS A 51 9.144 7.260 3.101 1.00 0.00 C ATOM 732 SG CYS A 51 7.885 7.046 4.391 1.00 0.00 S ATOM 0 H CYS A 51 7.727 8.434 1.350 1.00 0.00 H new ATOM 0 HA CYS A 51 9.419 9.371 3.443 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.858 6.646 2.247 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.085 6.861 3.480 1.00 0.00 H new ATOM 0 HG CYS A 51 6.976 7.968 4.268 1.00 0.00 H new ATOM 737 N ALA A 52 10.734 8.582 0.594 1.00 0.00 N ATOM 738 CA ALA A 52 11.968 8.508 -0.164 1.00 0.00 C ATOM 739 C ALA A 52 12.570 9.904 -0.403 1.00 0.00 C ATOM 740 CB ALA A 52 11.737 7.759 -1.469 1.00 0.00 C ATOM 0 H ALA A 52 9.883 8.520 0.034 1.00 0.00 H new ATOM 0 HA ALA A 52 12.699 7.951 0.422 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.670 7.709 -2.030 1.00 0.00 H new ATOM 0 HB2 ALA A 52 11.390 6.749 -1.252 1.00 0.00 H new ATOM 0 HB3 ALA A 52 10.985 8.282 -2.060 1.00 0.00 H new