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 -99:sc= -0.763! USER MOD Set 1.2: A 25 CYS SG : rot 62:sc= 0.752 USER MOD Set 1.3: A 48 CYS SG : rot -70:sc= 1.66 USER MOD Set 1.4: A 50 ASN : amide:sc=-0.00272 K(o=2.5,f=1.9) USER MOD Set 1.5: A 51 CYS SG : rot 123:sc= 0.856 USER MOD Set 2.1: A 3 CYS SG : rot -86:sc= 0.119 USER MOD Set 2.2: A 8 CYS SG : rot 72:sc= 0.801 USER MOD Set 2.3: A 30 HIS : no HD1:sc= -1.3 K(o=-6,f=-8.2) USER MOD Set 2.4: A 33 CYS SG : rot -32:sc= -5.65! 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=-0.05) USER MOD Single : A 9 GLN : amide:sc= -0.961 X(o=-0.96,f=-0.8) 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=-0.00324 X(o=-0.0032,f=-0.14) USER MOD Single : A 31 GLN : amide:sc= -0.527 K(o=-0.53,f=-7.4!) USER MOD Single : A 37 SER OG : rot 180:sc= 0.00247 USER MOD Single : A 40 MET CE :methyl 176:sc= -2.34 (180deg=-2.51) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0.15) USER MOD Single : A 46 TYR OH : rot 138:sc= 0.661 USER MOD ----------------------------------------------------------------- ATOM 11 N VAL A 2 -10.580 6.824 1.780 1.00 0.00 N ATOM 12 CA VAL A 2 -9.529 6.812 0.781 1.00 0.00 C ATOM 13 C VAL A 2 -8.180 6.658 1.485 1.00 0.00 C ATOM 14 O VAL A 2 -7.983 7.227 2.557 1.00 0.00 O ATOM 15 CB VAL A 2 -9.538 8.116 -0.077 1.00 0.00 C ATOM 16 CG1 VAL A 2 -8.527 8.033 -1.198 1.00 0.00 C ATOM 17 CG2 VAL A 2 -10.933 8.394 -0.641 1.00 0.00 C ATOM 0 HA VAL A 2 -9.700 5.974 0.105 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.261 8.943 0.577 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.553 8.954 -1.781 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.530 7.897 -0.779 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.768 7.188 -1.843 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.910 9.308 -1.234 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.244 7.560 -1.271 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.640 8.512 0.180 1.00 0.00 H new ATOM 27 N CYS A 3 -7.287 5.860 0.907 1.00 0.00 N ATOM 28 CA CYS A 3 -5.997 5.577 1.515 1.00 0.00 C ATOM 29 C CYS A 3 -4.973 6.662 1.082 1.00 0.00 C ATOM 30 O CYS A 3 -5.339 7.662 0.449 1.00 0.00 O ATOM 31 CB CYS A 3 -5.484 4.216 1.012 1.00 0.00 C ATOM 32 SG CYS A 3 -4.551 4.336 -0.536 1.00 0.00 S ATOM 0 H CYS A 3 -7.438 5.396 0.011 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.108 5.568 2.599 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.850 3.768 1.777 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.331 3.546 0.867 1.00 0.00 H new ATOM 0 HG CYS A 3 -5.373 4.296 -1.542 1.00 0.00 H new ATOM 37 N ALA A 4 -3.711 6.452 1.426 1.00 0.00 N ATOM 38 CA ALA A 4 -2.652 7.297 0.939 1.00 0.00 C ATOM 39 C ALA A 4 -2.064 6.627 -0.313 1.00 0.00 C ATOM 40 O ALA A 4 -1.647 5.497 -0.251 1.00 0.00 O ATOM 41 CB ALA A 4 -1.560 7.444 2.004 1.00 0.00 C ATOM 0 H ALA A 4 -3.404 5.700 2.042 1.00 0.00 H new ATOM 0 HA ALA A 4 -3.037 8.289 0.705 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.765 8.085 1.624 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.986 7.889 2.903 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.151 6.462 2.244 1.00 0.00 H new ATOM 47 N ALA A 5 -2.145 7.310 -1.447 1.00 0.00 N ATOM 48 CA ALA A 5 -1.490 6.915 -2.704 1.00 0.00 C ATOM 49 C ALA A 5 -1.768 7.985 -3.718 1.00 0.00 C ATOM 50 O ALA A 5 -2.887 8.490 -3.764 1.00 0.00 O ATOM 51 CB ALA A 5 -1.989 5.552 -3.240 1.00 0.00 C ATOM 0 H ALA A 5 -2.679 8.175 -1.529 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.422 6.802 -2.516 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.470 5.314 -4.169 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.788 4.775 -2.502 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -3.061 5.605 -3.427 1.00 0.00 H new ATOM 57 N GLN A 6 -0.739 8.395 -4.482 1.00 0.00 N ATOM 58 CA GLN A 6 -0.889 9.409 -5.539 1.00 0.00 C ATOM 59 C GLN A 6 -2.050 9.040 -6.478 1.00 0.00 C ATOM 60 O GLN A 6 -2.853 9.879 -6.853 1.00 0.00 O ATOM 61 CB GLN A 6 0.428 9.515 -6.343 1.00 0.00 C ATOM 62 CG GLN A 6 1.681 9.846 -5.516 1.00 0.00 C ATOM 63 CD GLN A 6 1.636 11.203 -4.827 1.00 0.00 C ATOM 64 OE1 GLN A 6 2.048 12.200 -5.385 1.00 0.00 O ATOM 65 NE2 GLN A 6 1.183 11.233 -3.598 1.00 0.00 N ATOM 0 H GLN A 6 0.211 8.036 -4.385 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.111 10.371 -5.078 1.00 0.00 H new ATOM 0 HB2 GLN A 6 0.594 8.571 -6.861 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.306 10.281 -7.108 1.00 0.00 H new ATOM 0 HG2 GLN A 6 1.818 9.072 -4.761 1.00 0.00 H new ATOM 0 HG3 GLN A 6 2.553 9.812 -6.169 1.00 0.00 H new ATOM 0 HE21 GLN A 6 0.844 10.377 -3.158 1.00 0.00 H new ATOM 0 HE22 GLN A 6 1.169 12.112 -3.081 1.00 0.00 H new ATOM 74 N ASN A 7 -2.117 7.777 -6.835 1.00 0.00 N ATOM 75 CA ASN A 7 -3.209 7.269 -7.635 1.00 0.00 C ATOM 76 C ASN A 7 -3.903 6.163 -6.905 1.00 0.00 C ATOM 77 O ASN A 7 -3.387 5.061 -6.809 1.00 0.00 O ATOM 78 CB ASN A 7 -2.724 6.773 -9.009 1.00 0.00 C ATOM 79 CG ASN A 7 -3.877 6.253 -9.876 1.00 0.00 C ATOM 80 OD1 ASN A 7 -4.228 5.074 -9.842 1.00 0.00 O ATOM 81 ND2 ASN A 7 -4.445 7.127 -10.668 1.00 0.00 N ATOM 0 H ASN A 7 -1.420 7.077 -6.581 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.908 8.088 -7.806 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.218 7.586 -9.529 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.990 5.979 -8.869 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.205 6.839 -11.284 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.127 8.096 -10.669 1.00 0.00 H new ATOM 88 N CYS A 8 -5.048 6.442 -6.337 1.00 0.00 N ATOM 89 CA CYS A 8 -5.743 5.391 -5.688 1.00 0.00 C ATOM 90 C CYS A 8 -6.963 4.955 -6.465 1.00 0.00 C ATOM 91 O CYS A 8 -7.853 5.738 -6.761 1.00 0.00 O ATOM 92 CB CYS A 8 -6.061 5.658 -4.214 1.00 0.00 C ATOM 93 SG CYS A 8 -6.853 4.229 -3.406 1.00 0.00 S ATOM 0 H CYS A 8 -5.496 7.358 -6.316 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.044 4.555 -5.675 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.141 5.907 -3.686 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.717 6.525 -4.138 1.00 0.00 H new ATOM 0 HG CYS A 8 -5.976 3.284 -3.239 1.00 0.00 H new ATOM 98 N GLN A 9 -6.966 3.684 -6.795 1.00 0.00 N ATOM 99 CA GLN A 9 -8.047 3.032 -7.527 1.00 0.00 C ATOM 100 C GLN A 9 -9.196 2.716 -6.561 1.00 0.00 C ATOM 101 O GLN A 9 -10.283 2.324 -6.956 1.00 0.00 O ATOM 102 CB GLN A 9 -7.482 1.730 -8.097 1.00 0.00 C ATOM 103 CG GLN A 9 -6.202 1.914 -8.903 1.00 0.00 C ATOM 104 CD GLN A 9 -5.695 0.627 -9.517 1.00 0.00 C ATOM 105 OE1 GLN A 9 -6.469 -0.260 -9.847 1.00 0.00 O ATOM 106 NE2 GLN A 9 -4.393 0.516 -9.658 1.00 0.00 N ATOM 0 H GLN A 9 -6.201 3.052 -6.559 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.426 3.673 -8.323 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.287 1.040 -7.276 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.236 1.265 -8.732 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.380 2.641 -9.695 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.429 2.330 -8.256 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.782 1.280 -9.370 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.994 -0.334 -10.056 1.00 0.00 H new ATOM 115 N ARG A 10 -8.890 2.930 -5.292 1.00 0.00 N ATOM 116 CA ARG A 10 -9.731 2.632 -4.120 1.00 0.00 C ATOM 117 C ARG A 10 -10.357 1.219 -4.200 1.00 0.00 C ATOM 118 O ARG A 10 -11.573 1.074 -4.273 1.00 0.00 O ATOM 119 CB ARG A 10 -10.794 3.712 -3.886 1.00 0.00 C ATOM 120 CG ARG A 10 -11.281 3.792 -2.448 1.00 0.00 C ATOM 121 CD ARG A 10 -12.422 4.783 -2.287 1.00 0.00 C ATOM 122 NE ARG A 10 -13.686 4.253 -2.835 1.00 0.00 N ATOM 123 CZ ARG A 10 -14.824 4.960 -2.954 1.00 0.00 C ATOM 124 NH1 ARG A 10 -14.801 6.284 -2.858 1.00 0.00 N ATOM 125 NH2 ARG A 10 -15.962 4.350 -3.250 1.00 0.00 N ATOM 0 H ARG A 10 -7.996 3.341 -5.025 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.072 2.640 -3.251 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -10.385 4.680 -4.176 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -11.646 3.518 -4.538 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -11.609 2.805 -2.121 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.454 4.083 -1.801 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -12.553 5.018 -1.231 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -12.169 5.715 -2.792 1.00 0.00 H new ATOM 0 HE ARG A 10 -13.697 3.281 -3.146 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -13.918 6.768 -2.694 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -15.666 6.817 -2.949 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -15.978 3.340 -3.389 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -16.822 4.891 -3.339 1.00 0.00 H new ATOM 139 N PRO A 11 -9.508 0.168 -4.229 1.00 0.00 N ATOM 140 CA PRO A 11 -9.963 -1.229 -4.292 1.00 0.00 C ATOM 141 C PRO A 11 -10.479 -1.716 -2.944 1.00 0.00 C ATOM 142 O PRO A 11 -9.810 -1.517 -1.905 1.00 0.00 O ATOM 143 CB PRO A 11 -8.664 -1.984 -4.663 1.00 0.00 C ATOM 144 CG PRO A 11 -7.731 -0.916 -5.104 1.00 0.00 C ATOM 145 CD PRO A 11 -8.056 0.236 -4.252 1.00 0.00 C ATOM 0 HA PRO A 11 -10.786 -1.374 -4.991 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.265 -2.533 -3.810 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.839 -2.711 -5.456 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.692 -1.221 -4.979 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.869 -0.680 -6.159 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.624 0.146 -3.255 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.694 1.174 -4.673 1.00 0.00 H new ATOM 153 N CYS A 12 -11.640 -2.359 -2.965 1.00 0.00 N ATOM 154 CA CYS A 12 -12.234 -2.890 -1.766 1.00 0.00 C ATOM 155 C CYS A 12 -12.498 -4.386 -1.918 1.00 0.00 C ATOM 156 O CYS A 12 -13.430 -4.802 -2.612 1.00 0.00 O ATOM 157 CB CYS A 12 -13.538 -2.137 -1.433 1.00 0.00 C ATOM 158 SG CYS A 12 -14.354 -2.683 0.101 1.00 0.00 S ATOM 0 H CYS A 12 -12.185 -2.521 -3.812 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.536 -2.749 -0.941 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -13.318 -1.072 -1.354 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -14.234 -2.257 -2.263 1.00 0.00 H new ATOM 0 HG CYS A 12 -15.436 -1.987 0.288 1.00 0.00 H new ATOM 164 N LYS A 13 -11.643 -5.175 -1.315 1.00 0.00 N ATOM 165 CA LYS A 13 -11.764 -6.623 -1.259 1.00 0.00 C ATOM 166 C LYS A 13 -11.330 -7.042 0.117 1.00 0.00 C ATOM 167 O LYS A 13 -10.659 -6.266 0.795 1.00 0.00 O ATOM 168 CB LYS A 13 -10.905 -7.326 -2.345 1.00 0.00 C ATOM 169 CG LYS A 13 -11.353 -7.050 -3.780 1.00 0.00 C ATOM 170 CD LYS A 13 -10.559 -7.855 -4.806 1.00 0.00 C ATOM 171 CE LYS A 13 -11.069 -7.589 -6.230 1.00 0.00 C ATOM 172 NZ LYS A 13 -10.340 -8.377 -7.254 1.00 0.00 N ATOM 0 H LYS A 13 -10.816 -4.823 -0.833 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.795 -6.917 -1.457 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.868 -7.008 -2.233 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.929 -8.402 -2.170 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.412 -7.287 -3.878 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.243 -5.987 -3.993 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.503 -7.594 -4.740 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.639 -8.918 -4.580 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.131 -7.827 -6.282 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.969 -6.527 -6.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.723 -8.160 -8.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.330 -8.132 -7.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.456 -9.392 -7.058 1.00 0.00 H new ATOM 186 N ASP A 14 -11.717 -8.204 0.553 1.00 0.00 N ATOM 187 CA ASP A 14 -11.340 -8.638 1.892 1.00 0.00 C ATOM 188 C ASP A 14 -9.938 -9.211 1.930 1.00 0.00 C ATOM 189 O ASP A 14 -9.128 -8.823 2.760 1.00 0.00 O ATOM 190 CB ASP A 14 -12.356 -9.620 2.499 1.00 0.00 C ATOM 191 CG ASP A 14 -13.725 -8.995 2.721 1.00 0.00 C ATOM 192 OD1 ASP A 14 -13.934 -8.351 3.772 1.00 0.00 O ATOM 193 OD2 ASP A 14 -14.602 -9.137 1.839 1.00 0.00 O ATOM 0 H ASP A 14 -12.283 -8.867 0.023 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.347 -7.743 2.514 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.459 -10.482 1.840 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.973 -9.990 3.450 1.00 0.00 H new ATOM 198 N LYS A 15 -9.640 -10.134 1.031 1.00 0.00 N ATOM 199 CA LYS A 15 -8.323 -10.799 0.989 1.00 0.00 C ATOM 200 C LYS A 15 -7.173 -9.903 0.452 1.00 0.00 C ATOM 201 O LYS A 15 -6.124 -10.425 0.079 1.00 0.00 O ATOM 202 CB LYS A 15 -8.406 -12.046 0.099 1.00 0.00 C ATOM 203 CG LYS A 15 -9.388 -13.107 0.548 1.00 0.00 C ATOM 204 CD LYS A 15 -9.334 -14.299 -0.392 1.00 0.00 C ATOM 205 CE LYS A 15 -10.256 -15.412 0.063 1.00 0.00 C ATOM 206 NZ LYS A 15 -10.146 -16.599 -0.798 1.00 0.00 N ATOM 0 H LYS A 15 -10.289 -10.450 0.310 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.085 -11.046 2.024 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.674 -11.733 -0.910 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.415 -12.495 0.041 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.153 -13.424 1.564 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.397 -12.695 0.568 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.613 -13.983 -1.397 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.312 -14.673 -0.448 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.016 -15.685 1.091 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.286 -15.055 0.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.792 -17.338 -0.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.399 -16.344 -1.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.169 -16.955 -0.775 1.00 0.00 H new ATOM 220 N VAL A 16 -7.327 -8.601 0.439 1.00 0.00 N ATOM 221 CA VAL A 16 -6.260 -7.741 -0.078 1.00 0.00 C ATOM 222 C VAL A 16 -5.460 -7.069 1.058 1.00 0.00 C ATOM 223 O VAL A 16 -5.980 -6.245 1.811 1.00 0.00 O ATOM 224 CB VAL A 16 -6.768 -6.689 -1.105 1.00 0.00 C ATOM 225 CG1 VAL A 16 -7.843 -5.832 -0.495 1.00 0.00 C ATOM 226 CG2 VAL A 16 -5.616 -5.813 -1.593 1.00 0.00 C ATOM 0 H VAL A 16 -8.158 -8.110 0.770 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.583 -8.403 -0.619 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.187 -7.223 -1.958 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.186 -5.102 -1.228 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.680 -6.460 -0.190 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.443 -5.312 0.375 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.992 -5.084 -2.311 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.171 -5.292 -0.745 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -4.862 -6.437 -2.072 1.00 0.00 H new ATOM 236 N ASP A 17 -4.234 -7.488 1.188 1.00 0.00 N ATOM 237 CA ASP A 17 -3.299 -6.939 2.186 1.00 0.00 C ATOM 238 C ASP A 17 -2.845 -5.514 1.829 1.00 0.00 C ATOM 239 O ASP A 17 -2.727 -5.158 0.635 1.00 0.00 O ATOM 240 CB ASP A 17 -2.108 -7.885 2.375 1.00 0.00 C ATOM 241 CG ASP A 17 -1.149 -7.445 3.461 1.00 0.00 C ATOM 242 OD1 ASP A 17 -1.538 -7.471 4.651 1.00 0.00 O ATOM 243 OD2 ASP A 17 -0.012 -7.120 3.145 1.00 0.00 O ATOM 0 H ASP A 17 -3.831 -8.226 0.610 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.828 -6.863 3.136 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.481 -8.881 2.613 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.565 -7.964 1.433 1.00 0.00 H new ATOM 248 N TRP A 18 -2.612 -4.711 2.856 1.00 0.00 N ATOM 249 CA TRP A 18 -2.259 -3.295 2.732 1.00 0.00 C ATOM 250 C TRP A 18 -0.842 -3.074 3.221 1.00 0.00 C ATOM 251 O TRP A 18 -0.334 -3.862 4.006 1.00 0.00 O ATOM 252 CB TRP A 18 -3.209 -2.430 3.587 1.00 0.00 C ATOM 253 CG TRP A 18 -4.664 -2.451 3.180 1.00 0.00 C ATOM 254 CD1 TRP A 18 -5.428 -3.539 2.924 1.00 0.00 C ATOM 255 CD2 TRP A 18 -5.530 -1.318 3.045 1.00 0.00 C ATOM 256 NE1 TRP A 18 -6.699 -3.171 2.588 1.00 0.00 N ATOM 257 CE2 TRP A 18 -6.805 -1.812 2.679 1.00 0.00 C ATOM 258 CE3 TRP A 18 -5.355 0.058 3.200 1.00 0.00 C ATOM 259 CZ2 TRP A 18 -7.899 -0.970 2.463 1.00 0.00 C ATOM 260 CZ3 TRP A 18 -6.440 0.893 2.980 1.00 0.00 C ATOM 261 CH2 TRP A 18 -7.696 0.374 2.621 1.00 0.00 C ATOM 0 H TRP A 18 -2.663 -5.028 3.824 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.345 -3.011 1.683 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.136 -2.760 4.623 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -2.858 -1.399 3.556 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.079 -4.560 2.978 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.448 -3.807 2.314 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.395 0.464 3.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.865 -1.364 2.183 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.318 1.961 3.086 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.521 1.053 2.466 1.00 0.00 H new ATOM 272 N VAL A 19 -0.221 -1.984 2.804 1.00 0.00 N ATOM 273 CA VAL A 19 1.147 -1.712 3.174 1.00 0.00 C ATOM 274 C VAL A 19 1.260 -0.345 3.836 1.00 0.00 C ATOM 275 O VAL A 19 0.621 0.615 3.408 1.00 0.00 O ATOM 276 CB VAL A 19 2.129 -1.803 1.959 1.00 0.00 C ATOM 277 CG1 VAL A 19 2.171 -3.205 1.403 1.00 0.00 C ATOM 278 CG2 VAL A 19 1.761 -0.811 0.861 1.00 0.00 C ATOM 0 H VAL A 19 -0.648 -1.275 2.208 1.00 0.00 H new ATOM 0 HA VAL A 19 1.440 -2.485 3.885 1.00 0.00 H new ATOM 0 HB VAL A 19 3.121 -1.543 2.327 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.861 -3.241 0.560 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.508 -3.894 2.178 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.174 -3.494 1.069 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.466 -0.905 0.035 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.753 -1.021 0.504 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.801 0.203 1.259 1.00 0.00 H new ATOM 288 N GLN A 20 2.025 -0.281 4.881 1.00 0.00 N ATOM 289 CA GLN A 20 2.257 0.947 5.607 1.00 0.00 C ATOM 290 C GLN A 20 3.696 1.402 5.394 1.00 0.00 C ATOM 291 O GLN A 20 4.599 0.572 5.359 1.00 0.00 O ATOM 292 CB GLN A 20 1.971 0.728 7.106 1.00 0.00 C ATOM 293 CG GLN A 20 2.151 1.965 7.961 1.00 0.00 C ATOM 294 CD GLN A 20 1.891 1.721 9.435 1.00 0.00 C ATOM 295 OE1 GLN A 20 1.087 0.886 9.805 1.00 0.00 O ATOM 296 NE2 GLN A 20 2.585 2.439 10.281 1.00 0.00 N ATOM 0 H GLN A 20 2.517 -1.087 5.266 1.00 0.00 H new ATOM 0 HA GLN A 20 1.587 1.723 5.237 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.949 0.367 7.220 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.630 -0.056 7.479 1.00 0.00 H new ATOM 0 HG2 GLN A 20 3.167 2.339 7.836 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.478 2.745 7.605 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.251 3.131 9.937 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.460 2.307 11.285 1.00 0.00 H new ATOM 305 N CYS A 21 3.914 2.696 5.193 1.00 0.00 N ATOM 306 CA CYS A 21 5.274 3.176 5.058 1.00 0.00 C ATOM 307 C CYS A 21 5.789 3.627 6.413 1.00 0.00 C ATOM 308 O CYS A 21 5.485 4.730 6.881 1.00 0.00 O ATOM 309 CB CYS A 21 5.429 4.293 3.972 1.00 0.00 C ATOM 310 SG CYS A 21 4.584 5.846 4.304 1.00 0.00 S ATOM 0 H CYS A 21 3.188 3.409 5.122 1.00 0.00 H new ATOM 0 HA CYS A 21 5.885 2.347 4.701 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.491 4.501 3.844 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.065 3.901 3.023 1.00 0.00 H new ATOM 0 HG CYS A 21 3.462 5.878 3.648 1.00 0.00 H new ATOM 315 N ASP A 22 6.604 2.794 7.025 1.00 0.00 N ATOM 316 CA ASP A 22 7.129 3.046 8.376 1.00 0.00 C ATOM 317 C ASP A 22 8.394 3.890 8.291 1.00 0.00 C ATOM 318 O ASP A 22 9.219 3.912 9.199 1.00 0.00 O ATOM 319 CB ASP A 22 7.432 1.728 9.104 1.00 0.00 C ATOM 320 CG ASP A 22 6.202 0.911 9.412 1.00 0.00 C ATOM 321 OD1 ASP A 22 5.542 1.195 10.429 1.00 0.00 O ATOM 322 OD2 ASP A 22 5.898 -0.033 8.660 1.00 0.00 O ATOM 0 H ASP A 22 6.929 1.920 6.611 1.00 0.00 H new ATOM 0 HA ASP A 22 6.369 3.584 8.942 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.110 1.132 8.492 1.00 0.00 H new ATOM 0 HB3 ASP A 22 7.954 1.949 10.035 1.00 0.00 H new ATOM 327 N GLY A 23 8.497 4.645 7.216 1.00 0.00 N ATOM 328 CA GLY A 23 9.649 5.465 6.994 1.00 0.00 C ATOM 329 C GLY A 23 9.396 6.909 7.393 1.00 0.00 C ATOM 330 O GLY A 23 10.272 7.760 7.225 1.00 0.00 O ATOM 0 H GLY A 23 7.788 4.701 6.485 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.491 5.072 7.564 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.929 5.422 5.941 1.00 0.00 H new ATOM 334 N GLY A 24 8.188 7.205 7.913 1.00 0.00 N ATOM 335 CA GLY A 24 7.915 8.571 8.304 1.00 0.00 C ATOM 336 C GLY A 24 6.443 8.998 8.238 1.00 0.00 C ATOM 337 O GLY A 24 5.993 9.789 9.073 1.00 0.00 O ATOM 0 H GLY A 24 7.428 6.540 8.061 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.271 8.716 9.324 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.497 9.236 7.665 1.00 0.00 H new ATOM 341 N CYS A 25 5.678 8.502 7.263 1.00 0.00 N ATOM 342 CA CYS A 25 4.271 8.970 7.139 1.00 0.00 C ATOM 343 C CYS A 25 3.365 8.085 7.984 1.00 0.00 C ATOM 344 O CYS A 25 2.372 8.542 8.534 1.00 0.00 O ATOM 345 CB CYS A 25 3.780 8.906 5.685 1.00 0.00 C ATOM 346 SG CYS A 25 4.944 9.499 4.459 1.00 0.00 S ATOM 0 H CYS A 25 5.976 7.811 6.574 1.00 0.00 H new ATOM 0 HA CYS A 25 4.237 10.005 7.479 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.524 7.873 5.450 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.862 9.488 5.603 1.00 0.00 H new ATOM 0 HG CYS A 25 6.016 8.764 4.487 1.00 0.00 H new ATOM 351 N ASP A 26 3.753 6.795 8.076 1.00 0.00 N ATOM 352 CA ASP A 26 2.998 5.732 8.790 1.00 0.00 C ATOM 353 C ASP A 26 1.606 5.546 8.208 1.00 0.00 C ATOM 354 O ASP A 26 0.730 4.976 8.841 1.00 0.00 O ATOM 355 CB ASP A 26 2.900 5.986 10.309 1.00 0.00 C ATOM 356 CG ASP A 26 4.242 6.113 10.987 1.00 0.00 C ATOM 357 OD1 ASP A 26 5.238 5.601 10.456 1.00 0.00 O ATOM 358 OD2 ASP A 26 4.291 6.716 12.088 1.00 0.00 O ATOM 0 H ASP A 26 4.614 6.453 7.650 1.00 0.00 H new ATOM 0 HA ASP A 26 3.569 4.815 8.643 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.328 6.898 10.480 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.345 5.170 10.771 1.00 0.00 H new ATOM 363 N GLU A 27 1.427 5.970 6.983 1.00 0.00 N ATOM 364 CA GLU A 27 0.143 5.883 6.336 1.00 0.00 C ATOM 365 C GLU A 27 -0.043 4.541 5.624 1.00 0.00 C ATOM 366 O GLU A 27 0.924 3.817 5.386 1.00 0.00 O ATOM 367 CB GLU A 27 -0.089 7.087 5.409 1.00 0.00 C ATOM 368 CG GLU A 27 -0.215 8.415 6.173 1.00 0.00 C ATOM 369 CD GLU A 27 -0.596 9.596 5.301 1.00 0.00 C ATOM 370 OE1 GLU A 27 -1.821 9.773 5.038 1.00 0.00 O ATOM 371 OE2 GLU A 27 0.300 10.355 4.883 1.00 0.00 O ATOM 0 H GLU A 27 2.162 6.383 6.409 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.627 5.924 7.106 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.736 7.158 4.701 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.995 6.921 4.827 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.962 8.301 6.958 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.734 8.631 6.664 1.00 0.00 H new ATOM 378 N TRP A 28 -1.298 4.225 5.289 1.00 0.00 N ATOM 379 CA TRP A 28 -1.660 2.943 4.672 1.00 0.00 C ATOM 380 C TRP A 28 -1.964 3.087 3.189 1.00 0.00 C ATOM 381 O TRP A 28 -2.795 3.919 2.780 1.00 0.00 O ATOM 382 CB TRP A 28 -2.842 2.292 5.397 1.00 0.00 C ATOM 383 CG TRP A 28 -2.508 1.844 6.794 1.00 0.00 C ATOM 384 CD1 TRP A 28 -2.431 2.619 7.920 1.00 0.00 C ATOM 385 CD2 TRP A 28 -2.212 0.504 7.205 1.00 0.00 C ATOM 386 NE1 TRP A 28 -2.093 1.836 8.996 1.00 0.00 N ATOM 387 CE2 TRP A 28 -1.955 0.538 8.586 1.00 0.00 C ATOM 388 CE3 TRP A 28 -2.134 -0.721 6.539 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -1.635 -0.607 9.312 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.813 -1.854 7.257 1.00 0.00 C ATOM 391 CH2 TRP A 28 -1.565 -1.790 8.631 1.00 0.00 C ATOM 0 H TRP A 28 -2.091 4.849 5.437 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.791 2.292 4.770 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.669 3.000 5.438 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.186 1.434 4.820 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.609 3.684 7.956 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.965 2.170 9.951 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.322 -0.780 5.477 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.449 -0.562 10.375 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.752 -2.805 6.750 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.313 -2.694 9.166 1.00 0.00 H new ATOM 402 N PHE A 29 -1.302 2.271 2.409 1.00 0.00 N ATOM 403 CA PHE A 29 -1.416 2.266 0.971 1.00 0.00 C ATOM 404 C PHE A 29 -1.979 0.915 0.529 1.00 0.00 C ATOM 405 O PHE A 29 -1.838 -0.084 1.237 1.00 0.00 O ATOM 406 CB PHE A 29 -0.004 2.445 0.341 1.00 0.00 C ATOM 407 CG PHE A 29 0.800 3.623 0.879 1.00 0.00 C ATOM 408 CD1 PHE A 29 1.332 3.577 2.142 1.00 0.00 C ATOM 409 CD2 PHE A 29 1.016 4.764 0.113 1.00 0.00 C ATOM 410 CE1 PHE A 29 2.048 4.625 2.639 1.00 0.00 C ATOM 411 CE2 PHE A 29 1.742 5.821 0.616 1.00 0.00 C ATOM 412 CZ PHE A 29 2.256 5.745 1.888 1.00 0.00 C ATOM 0 H PHE A 29 -0.650 1.572 2.766 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.070 3.076 0.650 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.567 1.531 0.503 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.117 2.564 -0.737 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.182 2.698 2.751 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.610 4.822 -0.886 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.455 4.568 3.638 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.906 6.703 0.015 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.823 6.570 2.293 1.00 0.00 H new ATOM 422 N HIS A 30 -2.616 0.877 -0.628 1.00 0.00 N ATOM 423 CA HIS A 30 -3.103 -0.384 -1.212 1.00 0.00 C ATOM 424 C HIS A 30 -2.023 -0.898 -2.120 1.00 0.00 C ATOM 425 O HIS A 30 -1.451 -0.110 -2.862 1.00 0.00 O ATOM 426 CB HIS A 30 -4.354 -0.171 -2.088 1.00 0.00 C ATOM 427 CG HIS A 30 -5.639 0.123 -1.422 1.00 0.00 C ATOM 428 ND1 HIS A 30 -6.196 1.372 -1.441 1.00 0.00 N ATOM 429 CD2 HIS A 30 -6.547 -0.691 -0.840 1.00 0.00 C ATOM 430 CE1 HIS A 30 -7.406 1.314 -0.898 1.00 0.00 C ATOM 431 NE2 HIS A 30 -7.640 0.078 -0.536 1.00 0.00 N ATOM 0 H HIS A 30 -2.814 1.703 -1.192 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.353 -1.067 -0.400 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.142 0.648 -2.775 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.492 -1.067 -2.693 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.433 -1.748 -0.650 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -8.083 2.146 -0.776 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.498 -0.259 -0.098 1.00 0.00 H new ATOM 439 N GLN A 31 -1.756 -2.197 -2.090 1.00 0.00 N ATOM 440 CA GLN A 31 -0.724 -2.771 -2.952 1.00 0.00 C ATOM 441 C GLN A 31 -0.895 -2.408 -4.435 1.00 0.00 C ATOM 442 O GLN A 31 0.008 -1.884 -5.023 1.00 0.00 O ATOM 443 CB GLN A 31 -0.528 -4.277 -2.742 1.00 0.00 C ATOM 444 CG GLN A 31 0.182 -4.626 -1.436 1.00 0.00 C ATOM 445 CD GLN A 31 0.405 -6.114 -1.265 1.00 0.00 C ATOM 446 OE1 GLN A 31 1.398 -6.642 -1.709 1.00 0.00 O ATOM 447 NE2 GLN A 31 -0.488 -6.777 -0.590 1.00 0.00 N ATOM 0 H GLN A 31 -2.231 -2.868 -1.487 1.00 0.00 H new ATOM 0 HA GLN A 31 0.203 -2.296 -2.631 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.501 -4.767 -2.759 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.046 -4.680 -3.576 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.144 -4.114 -1.403 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -0.407 -4.253 -0.598 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.314 -6.299 -0.230 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.362 -7.775 -0.421 1.00 0.00 H new ATOM 456 N VAL A 32 -2.069 -2.620 -5.006 1.00 0.00 N ATOM 457 CA VAL A 32 -2.267 -2.327 -6.436 1.00 0.00 C ATOM 458 C VAL A 32 -2.223 -0.802 -6.736 1.00 0.00 C ATOM 459 O VAL A 32 -1.690 -0.370 -7.747 1.00 0.00 O ATOM 460 CB VAL A 32 -3.597 -2.931 -6.965 1.00 0.00 C ATOM 461 CG1 VAL A 32 -4.758 -2.348 -6.212 1.00 0.00 C ATOM 462 CG2 VAL A 32 -3.755 -2.637 -8.432 1.00 0.00 C ATOM 0 H VAL A 32 -2.890 -2.986 -4.523 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.436 -2.798 -6.960 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.572 -4.011 -6.817 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.687 -2.776 -6.588 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.656 -2.577 -5.151 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.775 -1.267 -6.349 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.691 -3.066 -8.790 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.767 -1.558 -8.588 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.922 -3.074 -8.982 1.00 0.00 H new ATOM 472 N CYS A 33 -2.763 -0.013 -5.824 1.00 0.00 N ATOM 473 CA CYS A 33 -2.860 1.411 -6.043 1.00 0.00 C ATOM 474 C CYS A 33 -1.495 2.080 -5.936 1.00 0.00 C ATOM 475 O CYS A 33 -1.259 3.101 -6.548 1.00 0.00 O ATOM 476 CB CYS A 33 -3.927 2.069 -5.140 1.00 0.00 C ATOM 477 SG CYS A 33 -3.466 2.420 -3.452 1.00 0.00 S ATOM 0 H CYS A 33 -3.138 -0.336 -4.932 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.205 1.565 -7.065 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.234 3.005 -5.607 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.802 1.419 -5.123 1.00 0.00 H new ATOM 0 HG CYS A 33 -2.616 1.527 -3.040 1.00 0.00 H new ATOM 482 N VAL A 34 -0.589 1.492 -5.164 1.00 0.00 N ATOM 483 CA VAL A 34 0.721 2.038 -5.057 1.00 0.00 C ATOM 484 C VAL A 34 1.772 1.111 -5.777 1.00 0.00 C ATOM 485 O VAL A 34 2.984 1.290 -5.656 1.00 0.00 O ATOM 486 CB VAL A 34 1.080 2.282 -3.569 1.00 0.00 C ATOM 487 CG1 VAL A 34 1.706 1.114 -2.868 1.00 0.00 C ATOM 488 CG2 VAL A 34 1.810 3.561 -3.410 1.00 0.00 C ATOM 0 H VAL A 34 -0.752 0.647 -4.616 1.00 0.00 H new ATOM 0 HA VAL A 34 0.747 3.003 -5.564 1.00 0.00 H new ATOM 0 HB VAL A 34 0.136 2.384 -3.034 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.920 1.383 -1.834 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.020 0.267 -2.888 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.633 0.842 -3.372 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.053 3.713 -2.358 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.730 3.530 -3.994 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.185 4.382 -3.761 1.00 0.00 H new ATOM 498 N GLY A 35 1.261 0.165 -6.567 1.00 0.00 N ATOM 499 CA GLY A 35 2.117 -0.757 -7.366 1.00 0.00 C ATOM 500 C GLY A 35 3.038 -1.731 -6.582 1.00 0.00 C ATOM 501 O GLY A 35 4.152 -2.018 -7.028 1.00 0.00 O ATOM 0 H GLY A 35 0.260 0.006 -6.681 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.466 -1.351 -8.008 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.745 -0.152 -8.021 1.00 0.00 H new ATOM 505 N VAL A 36 2.581 -2.233 -5.452 1.00 0.00 N ATOM 506 CA VAL A 36 3.320 -3.222 -4.660 1.00 0.00 C ATOM 507 C VAL A 36 2.870 -4.628 -5.042 1.00 0.00 C ATOM 508 O VAL A 36 1.708 -4.844 -5.405 1.00 0.00 O ATOM 509 CB VAL A 36 3.071 -3.027 -3.133 1.00 0.00 C ATOM 510 CG1 VAL A 36 3.779 -4.072 -2.300 1.00 0.00 C ATOM 511 CG2 VAL A 36 3.488 -1.670 -2.695 1.00 0.00 C ATOM 0 H VAL A 36 1.682 -1.971 -5.047 1.00 0.00 H new ATOM 0 HA VAL A 36 4.381 -3.086 -4.869 1.00 0.00 H new ATOM 0 HB VAL A 36 1.999 -3.142 -2.975 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.576 -3.895 -1.244 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.420 -5.063 -2.577 1.00 0.00 H new ATOM 0 HG13 VAL A 36 4.853 -4.013 -2.478 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.304 -1.560 -1.626 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.551 -1.533 -2.896 1.00 0.00 H new ATOM 0 HG23 VAL A 36 2.916 -0.920 -3.241 1.00 0.00 H new ATOM 521 N SER A 37 3.778 -5.572 -4.977 1.00 0.00 N ATOM 522 CA SER A 37 3.479 -6.936 -5.206 1.00 0.00 C ATOM 523 C SER A 37 3.454 -7.634 -3.833 1.00 0.00 C ATOM 524 O SER A 37 4.160 -7.191 -2.921 1.00 0.00 O ATOM 525 CB SER A 37 4.573 -7.532 -6.100 1.00 0.00 C ATOM 526 OG SER A 37 5.862 -7.372 -5.489 1.00 0.00 O ATOM 0 H SER A 37 4.758 -5.394 -4.758 1.00 0.00 H new ATOM 0 HA SER A 37 2.518 -7.065 -5.703 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.374 -8.590 -6.272 1.00 0.00 H new ATOM 0 HB3 SER A 37 4.562 -7.043 -7.074 1.00 0.00 H new ATOM 0 HG SER A 37 6.550 -7.759 -6.070 1.00 0.00 H new ATOM 532 N PRO A 38 2.647 -8.718 -3.667 1.00 0.00 N ATOM 533 CA PRO A 38 2.495 -9.438 -2.373 1.00 0.00 C ATOM 534 C PRO A 38 3.839 -9.752 -1.700 1.00 0.00 C ATOM 535 O PRO A 38 3.979 -9.635 -0.486 1.00 0.00 O ATOM 536 CB PRO A 38 1.773 -10.739 -2.762 1.00 0.00 C ATOM 537 CG PRO A 38 1.730 -10.744 -4.258 1.00 0.00 C ATOM 538 CD PRO A 38 1.814 -9.314 -4.703 1.00 0.00 C ATOM 0 HA PRO A 38 1.954 -8.834 -1.644 1.00 0.00 H new ATOM 0 HB2 PRO A 38 2.305 -11.611 -2.382 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.768 -10.771 -2.341 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.558 -11.324 -4.666 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.810 -11.206 -4.616 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.264 -9.221 -5.691 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.831 -8.845 -4.755 1.00 0.00 H new ATOM 546 N GLU A 39 4.822 -10.136 -2.522 1.00 0.00 N ATOM 547 CA GLU A 39 6.184 -10.442 -2.095 1.00 0.00 C ATOM 548 C GLU A 39 6.833 -9.252 -1.387 1.00 0.00 C ATOM 549 O GLU A 39 7.509 -9.419 -0.393 1.00 0.00 O ATOM 550 CB GLU A 39 6.993 -10.806 -3.357 1.00 0.00 C ATOM 551 CG GLU A 39 8.455 -11.168 -3.135 1.00 0.00 C ATOM 552 CD GLU A 39 9.156 -11.473 -4.448 1.00 0.00 C ATOM 553 OE1 GLU A 39 9.541 -10.540 -5.157 1.00 0.00 O ATOM 554 OE2 GLU A 39 9.304 -12.654 -4.802 1.00 0.00 O ATOM 0 H GLU A 39 4.685 -10.244 -3.527 1.00 0.00 H new ATOM 0 HA GLU A 39 6.167 -11.268 -1.384 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.502 -11.646 -3.848 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.949 -9.964 -4.047 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.963 -10.345 -2.632 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.521 -12.034 -2.476 1.00 0.00 H new ATOM 561 N MET A 40 6.594 -8.053 -1.858 1.00 0.00 N ATOM 562 CA MET A 40 7.264 -6.920 -1.280 1.00 0.00 C ATOM 563 C MET A 40 6.707 -6.609 0.098 1.00 0.00 C ATOM 564 O MET A 40 7.449 -6.275 1.002 1.00 0.00 O ATOM 565 CB MET A 40 7.205 -5.696 -2.188 1.00 0.00 C ATOM 566 CG MET A 40 8.053 -4.541 -1.657 1.00 0.00 C ATOM 567 SD MET A 40 8.475 -3.265 -2.891 1.00 0.00 S ATOM 568 CE MET A 40 6.873 -2.742 -3.472 1.00 0.00 C ATOM 0 H MET A 40 5.954 -7.841 -2.624 1.00 0.00 H new ATOM 0 HA MET A 40 8.316 -7.185 -1.171 1.00 0.00 H new ATOM 0 HB2 MET A 40 7.550 -5.969 -3.185 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.170 -5.369 -2.287 1.00 0.00 H new ATOM 0 HG2 MET A 40 7.519 -4.067 -0.834 1.00 0.00 H new ATOM 0 HG3 MET A 40 8.977 -4.947 -1.246 1.00 0.00 H new ATOM 0 HE1 MET A 40 6.992 -1.918 -4.175 1.00 0.00 H new ATOM 0 HE2 MET A 40 6.377 -3.575 -3.970 1.00 0.00 H new ATOM 0 HE3 MET A 40 6.269 -2.413 -2.626 1.00 0.00 H new ATOM 578 N ALA A 41 5.399 -6.731 0.230 1.00 0.00 N ATOM 579 CA ALA A 41 4.705 -6.495 1.498 1.00 0.00 C ATOM 580 C ALA A 41 5.222 -7.398 2.637 1.00 0.00 C ATOM 581 O ALA A 41 5.530 -6.923 3.724 1.00 0.00 O ATOM 582 CB ALA A 41 3.207 -6.724 1.303 1.00 0.00 C ATOM 0 H ALA A 41 4.780 -6.997 -0.536 1.00 0.00 H new ATOM 0 HA ALA A 41 4.902 -5.464 1.791 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.687 -6.549 2.245 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.829 -6.036 0.547 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.035 -7.750 0.978 1.00 0.00 H new ATOM 588 N GLU A 42 5.324 -8.689 2.378 1.00 0.00 N ATOM 589 CA GLU A 42 5.764 -9.615 3.433 1.00 0.00 C ATOM 590 C GLU A 42 7.264 -9.825 3.486 1.00 0.00 C ATOM 591 O GLU A 42 7.806 -10.184 4.546 1.00 0.00 O ATOM 592 CB GLU A 42 5.100 -10.985 3.357 1.00 0.00 C ATOM 593 CG GLU A 42 3.591 -11.011 3.482 1.00 0.00 C ATOM 594 CD GLU A 42 3.097 -12.436 3.622 1.00 0.00 C ATOM 595 OE1 GLU A 42 2.979 -13.142 2.595 1.00 0.00 O ATOM 596 OE2 GLU A 42 2.851 -12.880 4.773 1.00 0.00 O ATOM 0 H GLU A 42 5.118 -9.121 1.478 1.00 0.00 H new ATOM 0 HA GLU A 42 5.447 -9.107 4.344 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.372 -11.444 2.406 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.519 -11.612 4.145 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.281 -10.425 4.348 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.139 -10.547 2.605 1.00 0.00 H new ATOM 603 N ASN A 43 7.957 -9.608 2.394 1.00 0.00 N ATOM 604 CA ASN A 43 9.358 -9.955 2.369 1.00 0.00 C ATOM 605 C ASN A 43 10.280 -8.780 2.616 1.00 0.00 C ATOM 606 O ASN A 43 11.372 -8.966 3.147 1.00 0.00 O ATOM 607 CB ASN A 43 9.755 -10.693 1.082 1.00 0.00 C ATOM 608 CG ASN A 43 9.043 -12.030 0.902 1.00 0.00 C ATOM 609 OD1 ASN A 43 7.978 -12.116 0.303 1.00 0.00 O ATOM 610 ND2 ASN A 43 9.617 -13.068 1.428 1.00 0.00 N ATOM 0 H ASN A 43 7.588 -9.204 1.533 1.00 0.00 H new ATOM 0 HA ASN A 43 9.489 -10.639 3.208 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.536 -10.056 0.225 1.00 0.00 H new ATOM 0 HB3 ASN A 43 10.832 -10.862 1.087 1.00 0.00 H new ATOM 0 HD21 ASN A 43 9.181 -13.987 1.348 1.00 0.00 H new ATOM 0 HD22 ASN A 43 10.504 -12.965 1.921 1.00 0.00 H new ATOM 617 N GLU A 44 9.861 -7.572 2.273 1.00 0.00 N ATOM 618 CA GLU A 44 10.747 -6.436 2.423 1.00 0.00 C ATOM 619 C GLU A 44 10.085 -5.186 2.953 1.00 0.00 C ATOM 620 O GLU A 44 8.896 -5.155 3.257 1.00 0.00 O ATOM 621 CB GLU A 44 11.583 -6.152 1.159 1.00 0.00 C ATOM 622 CG GLU A 44 12.622 -7.221 0.877 1.00 0.00 C ATOM 623 CD GLU A 44 13.533 -6.887 -0.253 1.00 0.00 C ATOM 624 OE1 GLU A 44 14.422 -6.036 -0.061 1.00 0.00 O ATOM 625 OE2 GLU A 44 13.405 -7.486 -1.330 1.00 0.00 O ATOM 0 H GLU A 44 8.937 -7.358 1.898 1.00 0.00 H new ATOM 0 HA GLU A 44 11.440 -6.747 3.205 1.00 0.00 H new ATOM 0 HB2 GLU A 44 10.916 -6.068 0.301 1.00 0.00 H new ATOM 0 HB3 GLU A 44 12.082 -5.189 1.270 1.00 0.00 H new ATOM 0 HG2 GLU A 44 13.217 -7.383 1.776 1.00 0.00 H new ATOM 0 HG3 GLU A 44 12.114 -8.160 0.657 1.00 0.00 H new ATOM 632 N ASP A 45 10.898 -4.179 3.076 1.00 0.00 N ATOM 633 CA ASP A 45 10.565 -2.892 3.661 1.00 0.00 C ATOM 634 C ASP A 45 9.893 -1.943 2.652 1.00 0.00 C ATOM 635 O ASP A 45 10.468 -1.620 1.612 1.00 0.00 O ATOM 636 CB ASP A 45 11.886 -2.304 4.159 1.00 0.00 C ATOM 637 CG ASP A 45 11.782 -0.937 4.776 1.00 0.00 C ATOM 638 OD1 ASP A 45 11.361 -0.843 5.938 1.00 0.00 O ATOM 639 OD2 ASP A 45 12.192 0.035 4.132 1.00 0.00 O ATOM 0 H ASP A 45 11.866 -4.225 2.757 1.00 0.00 H new ATOM 0 HA ASP A 45 9.842 -3.018 4.467 1.00 0.00 H new ATOM 0 HB2 ASP A 45 12.316 -2.986 4.893 1.00 0.00 H new ATOM 0 HB3 ASP A 45 12.583 -2.256 3.322 1.00 0.00 H new ATOM 644 N TYR A 46 8.653 -1.550 2.941 1.00 0.00 N ATOM 645 CA TYR A 46 7.947 -0.580 2.113 1.00 0.00 C ATOM 646 C TYR A 46 8.202 0.887 2.527 1.00 0.00 C ATOM 647 O TYR A 46 7.759 1.364 3.584 1.00 0.00 O ATOM 648 CB TYR A 46 6.415 -0.886 2.004 1.00 0.00 C ATOM 649 CG TYR A 46 5.623 0.179 1.237 1.00 0.00 C ATOM 650 CD1 TYR A 46 5.452 0.118 -0.147 1.00 0.00 C ATOM 651 CD2 TYR A 46 5.052 1.252 1.904 1.00 0.00 C ATOM 652 CE1 TYR A 46 4.741 1.119 -0.819 1.00 0.00 C ATOM 653 CE2 TYR A 46 4.355 2.222 1.232 1.00 0.00 C ATOM 654 CZ TYR A 46 4.208 2.151 -0.109 1.00 0.00 C ATOM 655 OH TYR A 46 3.537 3.136 -0.753 1.00 0.00 O ATOM 0 H TYR A 46 8.119 -1.889 3.741 1.00 0.00 H new ATOM 0 HA TYR A 46 8.375 -0.695 1.117 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.281 -1.849 1.512 1.00 0.00 H new ATOM 0 HB3 TYR A 46 6.001 -0.980 3.008 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.871 -0.707 -0.703 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.159 1.325 2.976 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.616 1.073 -1.891 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.921 3.047 1.777 1.00 0.00 H new ATOM 0 HH TYR A 46 2.733 3.371 -0.244 1.00 0.00 H new ATOM 665 N ILE A 47 8.910 1.564 1.678 1.00 0.00 N ATOM 666 CA ILE A 47 9.137 2.979 1.775 1.00 0.00 C ATOM 667 C ILE A 47 8.312 3.649 0.662 1.00 0.00 C ATOM 668 O ILE A 47 8.219 3.110 -0.429 1.00 0.00 O ATOM 669 CB ILE A 47 10.657 3.318 1.634 1.00 0.00 C ATOM 670 CG1 ILE A 47 11.468 2.654 2.760 1.00 0.00 C ATOM 671 CG2 ILE A 47 10.883 4.806 1.666 1.00 0.00 C ATOM 672 CD1 ILE A 47 11.073 3.099 4.167 1.00 0.00 C ATOM 0 H ILE A 47 9.362 1.136 0.870 1.00 0.00 H new ATOM 0 HA ILE A 47 8.828 3.349 2.753 1.00 0.00 H new ATOM 0 HB ILE A 47 10.993 2.930 0.672 1.00 0.00 H new ATOM 0 HG12 ILE A 47 11.350 1.573 2.687 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.525 2.871 2.607 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.948 5.014 1.566 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.343 5.274 0.843 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.522 5.209 2.612 1.00 0.00 H new ATOM 0 HD11 ILE A 47 11.694 2.583 4.900 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.218 4.175 4.262 1.00 0.00 H new ATOM 0 HD13 ILE A 47 10.025 2.857 4.344 1.00 0.00 H new ATOM 684 N CYS A 48 7.701 4.805 0.927 1.00 0.00 N ATOM 685 CA CYS A 48 6.830 5.402 -0.074 1.00 0.00 C ATOM 686 C CYS A 48 7.600 6.468 -0.838 1.00 0.00 C ATOM 687 O CYS A 48 8.733 6.788 -0.496 1.00 0.00 O ATOM 688 CB CYS A 48 5.607 6.078 0.573 1.00 0.00 C ATOM 689 SG CYS A 48 5.961 7.693 1.329 1.00 0.00 S ATOM 0 H CYS A 48 7.791 5.329 1.798 1.00 0.00 H new ATOM 0 HA CYS A 48 6.491 4.605 -0.736 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.834 6.206 -0.184 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.200 5.414 1.335 1.00 0.00 H new ATOM 0 HG CYS A 48 6.683 7.523 2.397 1.00 0.00 H new ATOM 694 N ILE A 49 6.947 7.046 -1.831 1.00 0.00 N ATOM 695 CA ILE A 49 7.485 8.117 -2.648 1.00 0.00 C ATOM 696 C ILE A 49 7.989 9.324 -1.798 1.00 0.00 C ATOM 697 O ILE A 49 9.016 9.915 -2.097 1.00 0.00 O ATOM 698 CB ILE A 49 6.423 8.566 -3.688 1.00 0.00 C ATOM 699 CG1 ILE A 49 6.981 9.657 -4.577 1.00 0.00 C ATOM 700 CG2 ILE A 49 5.125 9.022 -3.009 1.00 0.00 C ATOM 701 CD1 ILE A 49 6.058 10.030 -5.695 1.00 0.00 C ATOM 0 H ILE A 49 6.001 6.775 -2.098 1.00 0.00 H new ATOM 0 HA ILE A 49 8.359 7.729 -3.172 1.00 0.00 H new ATOM 0 HB ILE A 49 6.179 7.704 -4.309 1.00 0.00 H new ATOM 0 HG12 ILE A 49 7.187 10.541 -3.973 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.933 9.327 -4.994 1.00 0.00 H new ATOM 0 HG21 ILE A 49 4.406 9.329 -3.768 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.710 8.199 -2.427 1.00 0.00 H new ATOM 0 HG23 ILE A 49 5.336 9.863 -2.348 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.514 10.816 -6.296 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.872 9.157 -6.320 1.00 0.00 H new ATOM 0 HD13 ILE A 49 5.115 10.389 -5.284 1.00 0.00 H new ATOM 713 N ASN A 50 7.291 9.624 -0.707 1.00 0.00 N ATOM 714 CA ASN A 50 7.653 10.757 0.153 1.00 0.00 C ATOM 715 C ASN A 50 8.772 10.357 1.100 1.00 0.00 C ATOM 716 O ASN A 50 9.643 11.152 1.411 1.00 0.00 O ATOM 717 CB ASN A 50 6.448 11.243 0.982 1.00 0.00 C ATOM 718 CG ASN A 50 5.279 11.738 0.138 1.00 0.00 C ATOM 719 OD1 ASN A 50 4.405 10.960 -0.248 1.00 0.00 O ATOM 720 ND2 ASN A 50 5.234 13.023 -0.124 1.00 0.00 N ATOM 0 H ASN A 50 6.472 9.102 -0.394 1.00 0.00 H new ATOM 0 HA ASN A 50 7.982 11.569 -0.496 1.00 0.00 H new ATOM 0 HB2 ASN A 50 6.105 10.428 1.619 1.00 0.00 H new ATOM 0 HB3 ASN A 50 6.774 12.047 1.642 1.00 0.00 H new ATOM 0 HD21 ASN A 50 4.458 13.407 -0.663 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.975 13.638 0.212 1.00 0.00 H new ATOM 727 N CYS A 51 8.738 9.114 1.547 1.00 0.00 N ATOM 728 CA CYS A 51 9.749 8.594 2.453 1.00 0.00 C ATOM 729 C CYS A 51 11.087 8.323 1.716 1.00 0.00 C ATOM 730 O CYS A 51 12.161 8.318 2.317 1.00 0.00 O ATOM 731 CB CYS A 51 9.255 7.295 3.162 1.00 0.00 C ATOM 732 SG CYS A 51 7.987 7.483 4.462 1.00 0.00 S ATOM 0 H CYS A 51 8.015 8.440 1.295 1.00 0.00 H new ATOM 0 HA CYS A 51 9.925 9.358 3.210 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.860 6.624 2.400 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.121 6.801 3.604 1.00 0.00 H new ATOM 0 HG CYS A 51 6.949 6.759 4.164 1.00 0.00 H new ATOM 737 N ALA A 52 11.009 8.093 0.428 1.00 0.00 N ATOM 738 CA ALA A 52 12.200 7.798 -0.376 1.00 0.00 C ATOM 739 C ALA A 52 12.982 9.067 -0.737 1.00 0.00 C ATOM 740 CB ALA A 52 11.823 7.024 -1.625 1.00 0.00 C ATOM 0 H ALA A 52 10.136 8.101 -0.100 1.00 0.00 H new ATOM 0 HA ALA A 52 12.858 7.179 0.234 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.720 6.815 -2.208 1.00 0.00 H new ATOM 0 HB2 ALA A 52 11.347 6.085 -1.342 1.00 0.00 H new ATOM 0 HB3 ALA A 52 11.130 7.615 -2.224 1.00 0.00 H new