USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 471 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 48 THR OG1 : rot 180:sc= 0.27! USER MOD Set 1.2: A 50 ASN : amide:sc= -19.1! C(o=-19!,f=-24!) USER MOD Set 2.1: A 4 TYR OH : rot 166:sc= 0.0141 USER MOD Set 2.2: A 12 HIS :FLIP no HD1:sc= -0.587 F(o=-1.3,f=-0.57) USER MOD Single : A 1 MET CE :methyl -150:sc= -12.8! (180deg=-16.3!) USER MOD Single : A 1 MET N :NH3+ -177:sc= 0.407! (180deg=0.298!) USER MOD Single : A 9 SER OG : rot -27:sc= 0.154 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -2.64 USER MOD Single : A 18 SER OG : rot 180:sc= -0.439 USER MOD Single : A 22 THR OG1 : rot 45:sc= 0.953 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 162:sc= 0.0253 (180deg=-0.698!) USER MOD Single : A 29 ASN :FLIP amide:sc= -2! C(o=-3.2!,f=-2!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot -40:sc= 0.75 USER MOD Single : A 33 ASN : amide:sc= -0.135 K(o=-0.14,f=-1.9!) USER MOD Single : A 41 LYS NZ :NH3+ -162:sc= -8.45! (180deg=-10.6!) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.726! USER MOD Single : A 44 THR OG1 : rot -53:sc= 0.0901 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 ASN :FLIP amide:sc= -11.7! C(o=-20!,f=-12!) USER MOD Single : A 54 LYS NZ :NH3+ 170:sc= 0.381 (180deg=0.332) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -96:sc= -0.0696 USER MOD Single : A 59 ASN : amide:sc= -13.2! C(o=-13!,f=-23!) USER MOD Single : A 62 ASN : amide:sc= -17! C(o=-17!,f=-22!) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.611 14.324 -9.175 1.00 0.00 N ATOM 2 CA MET A 1 -9.620 13.627 -10.016 1.00 0.00 C ATOM 3 C MET A 1 -10.361 12.561 -9.215 1.00 0.00 C ATOM 4 O MET A 1 -10.369 12.589 -7.985 1.00 0.00 O ATOM 5 CB MET A 1 -8.905 12.990 -11.209 1.00 0.00 C ATOM 6 CG MET A 1 -8.099 11.753 -10.846 1.00 0.00 C ATOM 7 SD MET A 1 -7.482 11.800 -9.152 1.00 0.00 S ATOM 8 CE MET A 1 -6.570 10.260 -9.079 1.00 0.00 C ATOM 0 H1 MET A 1 -8.157 15.078 -9.730 1.00 0.00 H new ATOM 0 H2 MET A 1 -9.079 14.739 -8.344 1.00 0.00 H new ATOM 0 H3 MET A 1 -7.890 13.643 -8.862 1.00 0.00 H new ATOM 0 HA MET A 1 -10.358 14.350 -10.364 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.644 12.723 -11.965 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.240 13.727 -11.660 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.720 10.867 -10.978 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.258 11.657 -11.533 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.586 9.876 -8.059 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.030 9.533 -9.748 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.538 10.433 -9.386 1.00 0.00 H new ATOM 20 N GLU A 2 -10.982 11.622 -9.922 1.00 0.00 N ATOM 21 CA GLU A 2 -11.726 10.548 -9.277 1.00 0.00 C ATOM 22 C GLU A 2 -10.977 9.223 -9.389 1.00 0.00 C ATOM 23 O GLU A 2 -10.111 9.059 -10.249 1.00 0.00 O ATOM 24 CB GLU A 2 -13.117 10.415 -9.902 1.00 0.00 C ATOM 25 CG GLU A 2 -14.166 11.298 -9.247 1.00 0.00 C ATOM 26 CD GLU A 2 -14.163 12.712 -9.793 1.00 0.00 C ATOM 27 OE1 GLU A 2 -13.069 13.306 -9.898 1.00 0.00 O ATOM 28 OE2 GLU A 2 -15.255 13.227 -10.114 1.00 0.00 O ATOM 0 H GLU A 2 -10.984 11.584 -10.941 1.00 0.00 H new ATOM 0 HA GLU A 2 -11.832 10.797 -8.221 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -13.055 10.664 -10.961 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -13.437 9.375 -9.837 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -15.151 10.857 -9.397 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -13.990 11.328 -8.172 1.00 0.00 H new ATOM 35 N CYS A 3 -11.317 8.281 -8.514 1.00 0.00 N ATOM 36 CA CYS A 3 -10.675 6.971 -8.515 1.00 0.00 C ATOM 37 C CYS A 3 -11.711 5.856 -8.616 1.00 0.00 C ATOM 38 O CYS A 3 -12.899 6.114 -8.810 1.00 0.00 O ATOM 39 CB CYS A 3 -9.837 6.789 -7.249 1.00 0.00 C ATOM 40 SG CYS A 3 -8.228 7.641 -7.294 1.00 0.00 S ATOM 0 H CYS A 3 -12.032 8.400 -7.797 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.022 6.916 -9.386 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.406 7.154 -6.394 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.668 5.724 -7.088 1.00 0.00 H new ATOM 45 N TYR A 4 -11.253 4.615 -8.483 1.00 0.00 N ATOM 46 CA TYR A 4 -12.141 3.460 -8.558 1.00 0.00 C ATOM 47 C TYR A 4 -11.990 2.575 -7.326 1.00 0.00 C ATOM 48 O TYR A 4 -11.001 1.855 -7.184 1.00 0.00 O ATOM 49 CB TYR A 4 -11.851 2.650 -9.823 1.00 0.00 C ATOM 50 CG TYR A 4 -13.070 2.424 -10.690 1.00 0.00 C ATOM 51 CD1 TYR A 4 -13.712 3.487 -11.311 1.00 0.00 C ATOM 52 CD2 TYR A 4 -13.576 1.145 -10.888 1.00 0.00 C ATOM 53 CE1 TYR A 4 -14.825 3.283 -12.104 1.00 0.00 C ATOM 54 CE2 TYR A 4 -14.688 0.933 -11.679 1.00 0.00 C ATOM 55 CZ TYR A 4 -15.310 2.005 -12.285 1.00 0.00 C ATOM 56 OH TYR A 4 -16.418 1.797 -13.074 1.00 0.00 O ATOM 0 H TYR A 4 -10.273 4.384 -8.323 1.00 0.00 H new ATOM 0 HA TYR A 4 -13.168 3.824 -8.595 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -11.090 3.166 -10.408 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.434 1.684 -9.538 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -13.335 4.490 -11.172 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -13.092 0.303 -10.416 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -15.313 4.121 -12.580 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -15.069 -0.067 -11.823 1.00 0.00 H new ATOM 0 HH TYR A 4 -16.497 0.842 -13.281 1.00 0.00 H new ATOM 66 N ARG A 5 -12.976 2.633 -6.439 1.00 0.00 N ATOM 67 CA ARG A 5 -12.959 1.837 -5.217 1.00 0.00 C ATOM 68 C ARG A 5 -13.736 0.538 -5.403 1.00 0.00 C ATOM 69 O ARG A 5 -14.374 0.327 -6.434 1.00 0.00 O ATOM 70 CB ARG A 5 -13.554 2.638 -4.057 1.00 0.00 C ATOM 71 CG ARG A 5 -14.987 3.086 -4.300 1.00 0.00 C ATOM 72 CD ARG A 5 -15.198 4.530 -3.875 1.00 0.00 C ATOM 73 NE ARG A 5 -16.305 5.155 -4.590 1.00 0.00 N ATOM 74 CZ ARG A 5 -17.572 5.083 -4.194 1.00 0.00 C ATOM 75 NH1 ARG A 5 -17.889 4.415 -3.094 1.00 0.00 N ATOM 76 NH2 ARG A 5 -18.524 5.679 -4.900 1.00 0.00 N ATOM 0 H ARG A 5 -13.800 3.225 -6.543 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.923 1.589 -4.987 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.520 2.031 -3.152 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.933 3.516 -3.876 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -15.229 2.978 -5.357 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -15.670 2.440 -3.749 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.392 4.568 -2.803 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.285 5.097 -4.054 1.00 0.00 H new ATOM 0 HE ARG A 5 -16.095 5.676 -5.441 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -17.160 3.955 -2.549 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -18.862 4.361 -2.792 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -18.284 6.193 -5.748 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -19.496 5.623 -4.595 1.00 0.00 H new ATOM 90 N CYS A 6 -13.681 -0.328 -4.397 1.00 0.00 N ATOM 91 CA CYS A 6 -14.381 -1.607 -4.447 1.00 0.00 C ATOM 92 C CYS A 6 -15.259 -1.792 -3.214 1.00 0.00 C ATOM 93 O CYS A 6 -14.765 -1.830 -2.088 1.00 0.00 O ATOM 94 CB CYS A 6 -13.380 -2.758 -4.554 1.00 0.00 C ATOM 95 SG CYS A 6 -14.130 -4.357 -5.004 1.00 0.00 S ATOM 0 H CYS A 6 -13.158 -0.168 -3.536 1.00 0.00 H new ATOM 0 HA CYS A 6 -15.020 -1.610 -5.330 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -12.625 -2.501 -5.297 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -12.864 -2.867 -3.600 1.00 0.00 H new ATOM 100 N GLY A 7 -16.565 -1.905 -3.436 1.00 0.00 N ATOM 101 CA GLY A 7 -17.492 -2.083 -2.333 1.00 0.00 C ATOM 102 C GLY A 7 -17.430 -3.476 -1.737 1.00 0.00 C ATOM 103 O GLY A 7 -16.612 -4.300 -2.148 1.00 0.00 O ATOM 0 H GLY A 7 -16.998 -1.877 -4.359 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.272 -1.350 -1.557 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.506 -1.885 -2.680 1.00 0.00 H new ATOM 107 N VAL A 8 -18.296 -3.738 -0.763 1.00 0.00 N ATOM 108 CA VAL A 8 -18.339 -5.039 -0.107 1.00 0.00 C ATOM 109 C VAL A 8 -18.714 -6.141 -1.091 1.00 0.00 C ATOM 110 O VAL A 8 -18.576 -7.327 -0.793 1.00 0.00 O ATOM 111 CB VAL A 8 -19.344 -5.045 1.060 1.00 0.00 C ATOM 112 CG1 VAL A 8 -20.713 -4.577 0.592 1.00 0.00 C ATOM 113 CG2 VAL A 8 -19.430 -6.430 1.683 1.00 0.00 C ATOM 0 H VAL A 8 -18.978 -3.066 -0.411 1.00 0.00 H new ATOM 0 HA VAL A 8 -17.339 -5.230 0.282 1.00 0.00 H new ATOM 0 HB VAL A 8 -18.991 -4.350 1.822 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -21.408 -4.589 1.432 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -20.636 -3.563 0.199 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -21.077 -5.243 -0.190 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -20.145 -6.415 2.506 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -19.757 -7.148 0.931 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -18.449 -6.721 2.060 1.00 0.00 H new ATOM 123 N SER A 9 -19.189 -5.740 -2.266 1.00 0.00 N ATOM 124 CA SER A 9 -19.586 -6.695 -3.295 1.00 0.00 C ATOM 125 C SER A 9 -19.343 -6.126 -4.689 1.00 0.00 C ATOM 126 O SER A 9 -19.394 -6.850 -5.684 1.00 0.00 O ATOM 127 CB SER A 9 -21.061 -7.068 -3.133 1.00 0.00 C ATOM 128 OG SER A 9 -21.399 -8.179 -3.945 1.00 0.00 O ATOM 0 H SER A 9 -19.308 -4.762 -2.529 1.00 0.00 H new ATOM 0 HA SER A 9 -18.977 -7.591 -3.177 1.00 0.00 H new ATOM 0 HB2 SER A 9 -21.268 -7.301 -2.088 1.00 0.00 H new ATOM 0 HB3 SER A 9 -21.686 -6.216 -3.399 1.00 0.00 H new ATOM 0 HG SER A 9 -20.806 -8.207 -4.725 1.00 0.00 H new ATOM 134 N GLY A 10 -19.078 -4.825 -4.754 1.00 0.00 N ATOM 135 CA GLY A 10 -18.831 -4.181 -6.030 1.00 0.00 C ATOM 136 C GLY A 10 -17.397 -3.710 -6.174 1.00 0.00 C ATOM 137 O GLY A 10 -16.763 -3.325 -5.193 1.00 0.00 O ATOM 0 H GLY A 10 -19.030 -4.205 -3.945 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -19.064 -4.877 -6.836 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -19.503 -3.330 -6.140 1.00 0.00 H new ATOM 141 N CYS A 11 -16.886 -3.741 -7.401 1.00 0.00 N ATOM 142 CA CYS A 11 -15.517 -3.314 -7.668 1.00 0.00 C ATOM 143 C CYS A 11 -15.473 -2.313 -8.818 1.00 0.00 C ATOM 144 O CYS A 11 -14.463 -2.194 -9.513 1.00 0.00 O ATOM 145 CB CYS A 11 -14.637 -4.523 -7.992 1.00 0.00 C ATOM 146 SG CYS A 11 -13.289 -4.800 -6.798 1.00 0.00 S ATOM 0 H CYS A 11 -17.398 -4.057 -8.225 1.00 0.00 H new ATOM 0 HA CYS A 11 -15.134 -2.826 -6.772 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -15.263 -5.415 -8.031 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -14.207 -4.391 -8.985 1.00 0.00 H new ATOM 151 N HIS A 12 -16.574 -1.595 -9.012 1.00 0.00 N ATOM 152 CA HIS A 12 -16.664 -0.602 -10.075 1.00 0.00 C ATOM 153 C HIS A 12 -17.297 0.685 -9.557 1.00 0.00 C ATOM 154 O HIS A 12 -18.224 1.222 -10.164 1.00 0.00 O ATOM 155 CB HIS A 12 -17.483 -1.150 -11.246 1.00 0.00 C ATOM 156 CG HIS A 12 -16.678 -1.961 -12.214 1.00 0.00 C ATOM 157 ND1 HIS A 12 -15.989 -1.592 -13.320 1.00 0.00 N flip ATOM 158 CD2 HIS A 12 -16.517 -3.326 -12.102 1.00 0.00 C flip ATOM 159 CE1 HIS A 12 -15.429 -2.728 -13.849 1.00 0.00 C flip ATOM 160 NE2 HIS A 12 -15.761 -3.761 -13.096 1.00 0.00 N flip ATOM 0 H HIS A 12 -17.418 -1.683 -8.446 1.00 0.00 H new ATOM 0 HA HIS A 12 -15.654 -0.380 -10.420 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -18.293 -1.766 -10.855 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -17.943 -0.317 -11.778 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -16.942 -3.943 -11.324 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -14.816 -2.770 -14.737 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -15.482 -4.729 -13.254 1.00 0.00 H new ATOM 169 N LEU A 13 -16.795 1.171 -8.426 1.00 0.00 N ATOM 170 CA LEU A 13 -17.310 2.385 -7.816 1.00 0.00 C ATOM 171 C LEU A 13 -16.425 3.584 -8.142 1.00 0.00 C ATOM 172 O LEU A 13 -15.203 3.519 -8.017 1.00 0.00 O ATOM 173 CB LEU A 13 -17.395 2.200 -6.304 1.00 0.00 C ATOM 174 CG LEU A 13 -18.297 1.057 -5.840 1.00 0.00 C ATOM 175 CD1 LEU A 13 -17.470 -0.183 -5.532 1.00 0.00 C ATOM 176 CD2 LEU A 13 -19.103 1.478 -4.620 1.00 0.00 C ATOM 0 H LEU A 13 -16.027 0.737 -7.913 1.00 0.00 H new ATOM 0 HA LEU A 13 -18.304 2.578 -8.220 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -16.390 2.029 -5.918 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -17.754 3.128 -5.860 1.00 0.00 H new ATOM 0 HG LEU A 13 -18.991 0.816 -6.645 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -18.128 -0.987 -5.203 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -16.935 -0.496 -6.429 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -16.753 0.045 -4.743 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -19.740 0.653 -4.302 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -18.424 1.745 -3.810 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -19.723 2.338 -4.873 1.00 0.00 H new ATOM 188 N LYS A 14 -17.048 4.679 -8.565 1.00 0.00 N ATOM 189 CA LYS A 14 -16.328 5.886 -8.911 1.00 0.00 C ATOM 190 C LYS A 14 -16.378 6.900 -7.771 1.00 0.00 C ATOM 191 O LYS A 14 -17.447 7.397 -7.418 1.00 0.00 O ATOM 192 CB LYS A 14 -16.942 6.487 -10.167 1.00 0.00 C ATOM 193 CG LYS A 14 -18.427 6.199 -10.314 1.00 0.00 C ATOM 194 CD LYS A 14 -19.079 7.142 -11.313 1.00 0.00 C ATOM 195 CE LYS A 14 -18.174 7.405 -12.503 1.00 0.00 C ATOM 196 NZ LYS A 14 -18.951 7.703 -13.738 1.00 0.00 N ATOM 0 H LYS A 14 -18.060 4.749 -8.675 1.00 0.00 H new ATOM 0 HA LYS A 14 -15.283 5.634 -9.091 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -16.789 7.566 -10.156 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -16.417 6.099 -11.040 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -18.569 5.168 -10.638 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -18.916 6.298 -9.345 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -20.020 6.714 -11.658 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -19.319 8.085 -10.822 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -17.514 8.243 -12.279 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -17.539 6.536 -12.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -18.296 7.877 -14.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -19.562 6.894 -13.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -19.538 8.547 -13.583 1.00 0.00 H new ATOM 210 N ILE A 15 -15.216 7.208 -7.202 1.00 0.00 N ATOM 211 CA ILE A 15 -15.134 8.167 -6.106 1.00 0.00 C ATOM 212 C ILE A 15 -14.423 9.441 -6.547 1.00 0.00 C ATOM 213 O ILE A 15 -13.799 9.482 -7.608 1.00 0.00 O ATOM 214 CB ILE A 15 -14.397 7.578 -4.889 1.00 0.00 C ATOM 215 CG1 ILE A 15 -13.793 8.700 -4.041 1.00 0.00 C ATOM 216 CG2 ILE A 15 -13.318 6.605 -5.340 1.00 0.00 C ATOM 217 CD1 ILE A 15 -13.140 8.213 -2.766 1.00 0.00 C ATOM 0 H ILE A 15 -14.320 6.808 -7.481 1.00 0.00 H new ATOM 0 HA ILE A 15 -16.158 8.402 -5.817 1.00 0.00 H new ATOM 0 HB ILE A 15 -15.115 7.032 -4.277 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -13.053 9.236 -4.636 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -14.576 9.414 -3.788 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -12.807 6.198 -4.467 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -13.774 5.792 -5.905 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -12.599 7.127 -5.971 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -12.735 9.063 -2.217 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -13.880 7.703 -2.150 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.334 7.522 -3.011 1.00 0.00 H new ATOM 229 N THR A 16 -14.520 10.482 -5.725 1.00 0.00 N ATOM 230 CA THR A 16 -13.886 11.759 -6.031 1.00 0.00 C ATOM 231 C THR A 16 -12.851 12.123 -4.972 1.00 0.00 C ATOM 232 O THR A 16 -13.188 12.332 -3.807 1.00 0.00 O ATOM 233 CB THR A 16 -14.940 12.863 -6.128 1.00 0.00 C ATOM 234 OG1 THR A 16 -15.507 12.902 -7.426 1.00 0.00 O ATOM 235 CG2 THR A 16 -14.393 14.241 -5.824 1.00 0.00 C ATOM 0 H THR A 16 -15.031 10.466 -4.843 1.00 0.00 H new ATOM 0 HA THR A 16 -13.378 11.662 -6.991 1.00 0.00 H new ATOM 0 HB THR A 16 -15.690 12.614 -5.377 1.00 0.00 H new ATOM 0 HG1 THR A 16 -16.180 13.613 -7.468 1.00 0.00 H new ATOM 0 HG21 THR A 16 -15.192 14.977 -5.911 1.00 0.00 H new ATOM 0 HG22 THR A 16 -13.992 14.258 -4.810 1.00 0.00 H new ATOM 0 HG23 THR A 16 -13.600 14.482 -6.532 1.00 0.00 H new ATOM 243 N CYS A 17 -11.591 12.201 -5.386 1.00 0.00 N ATOM 244 CA CYS A 17 -10.507 12.543 -4.473 1.00 0.00 C ATOM 245 C CYS A 17 -10.435 14.051 -4.260 1.00 0.00 C ATOM 246 O CYS A 17 -10.739 14.832 -5.163 1.00 0.00 O ATOM 247 CB CYS A 17 -9.171 12.028 -5.015 1.00 0.00 C ATOM 248 SG CYS A 17 -9.333 10.772 -6.325 1.00 0.00 S ATOM 0 H CYS A 17 -11.295 12.032 -6.348 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.708 12.066 -3.514 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.600 12.871 -5.404 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.596 11.606 -4.191 1.00 0.00 H new ATOM 253 N SER A 18 -10.031 14.456 -3.060 1.00 0.00 N ATOM 254 CA SER A 18 -9.921 15.872 -2.728 1.00 0.00 C ATOM 255 C SER A 18 -8.614 16.457 -3.254 1.00 0.00 C ATOM 256 O SER A 18 -7.715 15.723 -3.662 1.00 0.00 O ATOM 257 CB SER A 18 -10.009 16.070 -1.213 1.00 0.00 C ATOM 258 OG SER A 18 -9.346 17.258 -0.816 1.00 0.00 O ATOM 0 H SER A 18 -9.775 13.824 -2.302 1.00 0.00 H new ATOM 0 HA SER A 18 -10.749 16.396 -3.206 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.055 16.114 -0.909 1.00 0.00 H new ATOM 0 HB3 SER A 18 -9.565 15.214 -0.705 1.00 0.00 H new ATOM 0 HG SER A 18 -9.418 17.363 0.156 1.00 0.00 H new ATOM 264 N ALA A 19 -8.519 17.782 -3.241 1.00 0.00 N ATOM 265 CA ALA A 19 -7.322 18.465 -3.716 1.00 0.00 C ATOM 266 C ALA A 19 -6.063 17.850 -3.115 1.00 0.00 C ATOM 267 O ALA A 19 -4.994 17.880 -3.725 1.00 0.00 O ATOM 268 CB ALA A 19 -7.396 19.948 -3.383 1.00 0.00 C ATOM 0 H ALA A 19 -9.256 18.404 -2.907 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.271 18.347 -4.798 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.496 20.447 -3.743 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.271 20.386 -3.864 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.474 20.075 -2.303 1.00 0.00 H new ATOM 274 N GLU A 20 -6.199 17.291 -1.918 1.00 0.00 N ATOM 275 CA GLU A 20 -5.072 16.667 -1.235 1.00 0.00 C ATOM 276 C GLU A 20 -4.625 15.405 -1.965 1.00 0.00 C ATOM 277 O GLU A 20 -3.436 15.211 -2.219 1.00 0.00 O ATOM 278 CB GLU A 20 -5.450 16.327 0.209 1.00 0.00 C ATOM 279 CG GLU A 20 -4.350 16.631 1.213 1.00 0.00 C ATOM 280 CD GLU A 20 -4.025 15.444 2.097 1.00 0.00 C ATOM 281 OE1 GLU A 20 -4.968 14.830 2.638 1.00 0.00 O ATOM 282 OE2 GLU A 20 -2.825 15.128 2.248 1.00 0.00 O ATOM 0 H GLU A 20 -7.078 17.257 -1.401 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.244 17.376 -1.231 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.345 16.886 0.483 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.704 15.269 0.270 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.451 16.939 0.679 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.654 17.472 1.837 1.00 0.00 H new ATOM 289 N GLU A 21 -5.585 14.550 -2.301 1.00 0.00 N ATOM 290 CA GLU A 21 -5.290 13.306 -3.003 1.00 0.00 C ATOM 291 C GLU A 21 -5.711 13.392 -4.467 1.00 0.00 C ATOM 292 O GLU A 21 -6.873 13.662 -4.773 1.00 0.00 O ATOM 293 CB GLU A 21 -6.000 12.133 -2.324 1.00 0.00 C ATOM 294 CG GLU A 21 -7.439 12.434 -1.939 1.00 0.00 C ATOM 295 CD GLU A 21 -7.744 12.076 -0.498 1.00 0.00 C ATOM 296 OE1 GLU A 21 -7.230 11.042 -0.022 1.00 0.00 O ATOM 297 OE2 GLU A 21 -8.496 12.830 0.154 1.00 0.00 O ATOM 0 H GLU A 21 -6.574 14.696 -2.099 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.213 13.143 -2.964 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.984 11.273 -2.993 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.445 11.851 -1.429 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.639 13.494 -2.096 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.110 11.882 -2.597 1.00 0.00 H new ATOM 304 N THR A 22 -4.760 13.161 -5.365 1.00 0.00 N ATOM 305 CA THR A 22 -5.034 13.213 -6.797 1.00 0.00 C ATOM 306 C THR A 22 -4.520 11.958 -7.494 1.00 0.00 C ATOM 307 O THR A 22 -4.510 11.878 -8.722 1.00 0.00 O ATOM 308 CB THR A 22 -4.391 14.454 -7.416 1.00 0.00 C ATOM 309 OG1 THR A 22 -3.737 14.128 -8.629 1.00 0.00 O ATOM 310 CG2 THR A 22 -3.374 15.115 -6.510 1.00 0.00 C ATOM 0 H THR A 22 -3.794 12.936 -5.128 1.00 0.00 H new ATOM 0 HA THR A 22 -6.114 13.267 -6.934 1.00 0.00 H new ATOM 0 HB THR A 22 -5.212 15.151 -7.585 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.315 13.546 -9.166 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.956 15.989 -7.009 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.858 15.423 -5.583 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.575 14.409 -6.284 1.00 0.00 H new ATOM 318 N PHE A 23 -4.092 10.980 -6.703 1.00 0.00 N ATOM 319 CA PHE A 23 -3.574 9.730 -7.240 1.00 0.00 C ATOM 320 C PHE A 23 -4.591 8.604 -7.088 1.00 0.00 C ATOM 321 O PHE A 23 -5.429 8.628 -6.186 1.00 0.00 O ATOM 322 CB PHE A 23 -2.273 9.356 -6.534 1.00 0.00 C ATOM 323 CG PHE A 23 -1.044 9.899 -7.207 1.00 0.00 C ATOM 324 CD1 PHE A 23 -0.977 11.230 -7.588 1.00 0.00 C ATOM 325 CD2 PHE A 23 0.041 9.077 -7.461 1.00 0.00 C ATOM 326 CE1 PHE A 23 0.152 11.731 -8.209 1.00 0.00 C ATOM 327 CE2 PHE A 23 1.173 9.572 -8.081 1.00 0.00 C ATOM 328 CZ PHE A 23 1.228 10.900 -8.457 1.00 0.00 C ATOM 0 H PHE A 23 -4.094 11.031 -5.684 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.379 9.872 -8.303 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.308 9.724 -5.508 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.198 8.270 -6.481 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.816 11.883 -7.398 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.002 8.037 -7.171 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.193 12.770 -8.500 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.014 8.921 -8.271 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.110 11.288 -8.944 1.00 0.00 H new ATOM 338 N CYS A 24 -4.508 7.617 -7.973 1.00 0.00 N ATOM 339 CA CYS A 24 -5.416 6.476 -7.939 1.00 0.00 C ATOM 340 C CYS A 24 -4.640 5.176 -7.755 1.00 0.00 C ATOM 341 O CYS A 24 -4.038 4.662 -8.698 1.00 0.00 O ATOM 342 CB CYS A 24 -6.238 6.414 -9.227 1.00 0.00 C ATOM 343 SG CYS A 24 -7.678 7.530 -9.245 1.00 0.00 S ATOM 0 H CYS A 24 -3.819 7.584 -8.725 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.091 6.602 -7.092 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.592 6.659 -10.070 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.583 5.391 -9.376 1.00 0.00 H new ATOM 348 N TYR A 25 -4.654 4.649 -6.535 1.00 0.00 N ATOM 349 CA TYR A 25 -3.947 3.412 -6.230 1.00 0.00 C ATOM 350 C TYR A 25 -4.907 2.229 -6.160 1.00 0.00 C ATOM 351 O TYR A 25 -5.951 2.299 -5.512 1.00 0.00 O ATOM 352 CB TYR A 25 -3.185 3.546 -4.910 1.00 0.00 C ATOM 353 CG TYR A 25 -4.056 3.382 -3.685 1.00 0.00 C ATOM 354 CD1 TYR A 25 -4.743 4.463 -3.147 1.00 0.00 C ATOM 355 CD2 TYR A 25 -4.192 2.145 -3.066 1.00 0.00 C ATOM 356 CE1 TYR A 25 -5.538 4.317 -2.027 1.00 0.00 C ATOM 357 CE2 TYR A 25 -4.986 1.992 -1.946 1.00 0.00 C ATOM 358 CZ TYR A 25 -5.657 3.080 -1.430 1.00 0.00 C ATOM 359 OH TYR A 25 -6.448 2.931 -0.314 1.00 0.00 O ATOM 0 H TYR A 25 -5.147 5.060 -5.742 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.237 3.227 -7.036 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.390 2.800 -4.882 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.705 4.524 -4.875 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.654 5.434 -3.612 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.669 1.290 -3.467 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.064 5.168 -1.621 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -5.081 1.024 -1.477 1.00 0.00 H new ATOM 0 HH TYR A 25 -6.424 1.997 -0.018 1.00 0.00 H new ATOM 369 N LYS A 26 -4.538 1.143 -6.831 1.00 0.00 N ATOM 370 CA LYS A 26 -5.353 -0.065 -6.850 1.00 0.00 C ATOM 371 C LYS A 26 -4.515 -1.281 -6.469 1.00 0.00 C ATOM 372 O LYS A 26 -3.750 -1.798 -7.282 1.00 0.00 O ATOM 373 CB LYS A 26 -5.968 -0.268 -8.235 1.00 0.00 C ATOM 374 CG LYS A 26 -5.092 0.239 -9.368 1.00 0.00 C ATOM 375 CD LYS A 26 -4.932 -0.806 -10.461 1.00 0.00 C ATOM 376 CE LYS A 26 -6.267 -1.433 -10.831 1.00 0.00 C ATOM 377 NZ LYS A 26 -6.327 -1.801 -12.273 1.00 0.00 N ATOM 0 H LYS A 26 -3.675 1.075 -7.371 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.155 0.050 -6.120 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.163 -1.330 -8.385 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.931 0.242 -8.275 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.529 1.144 -9.790 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.111 0.511 -8.977 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.488 -0.346 -11.344 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.244 -1.582 -10.126 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.432 -2.322 -10.222 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.072 -0.735 -10.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.097 -2.483 -12.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.502 -0.948 -12.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.424 -2.229 -12.560 1.00 0.00 H new ATOM 391 N TRP A 27 -4.657 -1.727 -5.225 1.00 0.00 N ATOM 392 CA TRP A 27 -3.905 -2.876 -4.738 1.00 0.00 C ATOM 393 C TRP A 27 -4.773 -4.131 -4.713 1.00 0.00 C ATOM 394 O TRP A 27 -5.968 -4.065 -4.428 1.00 0.00 O ATOM 395 CB TRP A 27 -3.359 -2.591 -3.337 1.00 0.00 C ATOM 396 CG TRP A 27 -2.874 -3.816 -2.625 1.00 0.00 C ATOM 397 CD1 TRP A 27 -1.633 -4.379 -2.716 1.00 0.00 C ATOM 398 CD2 TRP A 27 -3.618 -4.629 -1.711 1.00 0.00 C ATOM 399 NE1 TRP A 27 -1.561 -5.492 -1.914 1.00 0.00 N ATOM 400 CE2 TRP A 27 -2.766 -5.667 -1.286 1.00 0.00 C ATOM 401 CE3 TRP A 27 -4.922 -4.580 -1.210 1.00 0.00 C ATOM 402 CZ2 TRP A 27 -3.177 -6.646 -0.385 1.00 0.00 C ATOM 403 CZ3 TRP A 27 -5.328 -5.553 -0.315 1.00 0.00 C ATOM 404 CH2 TRP A 27 -4.458 -6.574 0.089 1.00 0.00 C ATOM 0 H TRP A 27 -5.285 -1.311 -4.538 1.00 0.00 H new ATOM 0 HA TRP A 27 -3.073 -3.050 -5.421 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.540 -1.876 -3.413 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.139 -2.119 -2.741 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.826 -4.004 -3.329 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.743 -6.091 -1.804 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -5.600 -3.797 -1.516 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.508 -7.434 -0.072 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.333 -5.525 0.079 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -4.806 -7.319 0.789 1.00 0.00 H new ATOM 415 N LEU A 28 -4.160 -5.272 -5.013 1.00 0.00 N ATOM 416 CA LEU A 28 -4.875 -6.544 -5.024 1.00 0.00 C ATOM 417 C LEU A 28 -4.072 -7.624 -4.307 1.00 0.00 C ATOM 418 O LEU A 28 -2.864 -7.752 -4.509 1.00 0.00 O ATOM 419 CB LEU A 28 -5.166 -6.979 -6.461 1.00 0.00 C ATOM 420 CG LEU A 28 -6.054 -8.217 -6.595 1.00 0.00 C ATOM 421 CD1 LEU A 28 -7.065 -8.274 -5.459 1.00 0.00 C ATOM 422 CD2 LEU A 28 -6.763 -8.220 -7.941 1.00 0.00 C ATOM 0 H LEU A 28 -3.171 -5.342 -5.252 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.819 -6.406 -4.496 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.642 -6.151 -6.986 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.219 -7.174 -6.964 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.422 -9.103 -6.537 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.688 -9.161 -5.571 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.539 -8.318 -4.505 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.693 -7.384 -5.486 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.391 -9.108 -8.020 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.384 -7.328 -8.027 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.023 -8.226 -8.742 1.00 0.00 H new ATOM 434 N ASN A 29 -4.751 -8.399 -3.467 1.00 0.00 N ATOM 435 CA ASN A 29 -4.101 -9.468 -2.718 1.00 0.00 C ATOM 436 C ASN A 29 -4.605 -10.834 -3.170 1.00 0.00 C ATOM 437 O ASN A 29 -5.796 -11.133 -3.068 1.00 0.00 O ATOM 438 CB ASN A 29 -4.347 -9.292 -1.218 1.00 0.00 C ATOM 439 CG ASN A 29 -3.355 -10.069 -0.375 1.00 0.00 C ATOM 440 OD1 ASN A 29 -3.634 -10.174 0.920 1.00 0.00 O flip ATOM 441 ND2 ASN A 29 -2.351 -10.571 -0.880 1.00 0.00 N flip ATOM 0 H ASN A 29 -5.751 -8.306 -3.288 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.030 -9.413 -2.912 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.285 -8.234 -0.964 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.359 -9.619 -0.978 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.176 -10.466 -1.879 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.694 -11.092 -0.299 1.00 0.00 H new ATOM 448 N LYS A 30 -3.694 -11.658 -3.670 1.00 0.00 N ATOM 449 CA LYS A 30 -4.041 -12.993 -4.138 1.00 0.00 C ATOM 450 C LYS A 30 -4.073 -13.981 -2.978 1.00 0.00 C ATOM 451 O LYS A 30 -4.279 -15.179 -3.174 1.00 0.00 O ATOM 452 CB LYS A 30 -3.037 -13.457 -5.194 1.00 0.00 C ATOM 453 CG LYS A 30 -3.423 -13.068 -6.613 1.00 0.00 C ATOM 454 CD LYS A 30 -3.092 -14.173 -7.603 1.00 0.00 C ATOM 455 CE LYS A 30 -4.077 -15.326 -7.500 1.00 0.00 C ATOM 456 NZ LYS A 30 -3.543 -16.570 -8.118 1.00 0.00 N ATOM 0 H LYS A 30 -2.705 -11.424 -3.762 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.035 -12.953 -4.584 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.059 -13.035 -4.964 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.938 -14.541 -5.138 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.490 -12.849 -6.654 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.899 -12.155 -6.896 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.105 -13.771 -8.616 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.082 -14.538 -7.418 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.309 -15.512 -6.451 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.011 -15.050 -7.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.245 -17.332 -8.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.345 -16.400 -9.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.665 -16.848 -7.635 1.00 0.00 H new ATOM 470 N ILE A 31 -3.869 -13.469 -1.769 1.00 0.00 N ATOM 471 CA ILE A 31 -3.874 -14.303 -0.574 1.00 0.00 C ATOM 472 C ILE A 31 -5.130 -14.062 0.257 1.00 0.00 C ATOM 473 O ILE A 31 -5.909 -14.983 0.506 1.00 0.00 O ATOM 474 CB ILE A 31 -2.636 -14.036 0.302 1.00 0.00 C ATOM 475 CG1 ILE A 31 -1.355 -14.325 -0.484 1.00 0.00 C ATOM 476 CG2 ILE A 31 -2.690 -14.879 1.568 1.00 0.00 C ATOM 477 CD1 ILE A 31 -1.102 -15.801 -0.706 1.00 0.00 C ATOM 0 H ILE A 31 -3.698 -12.479 -1.591 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.855 -15.339 -0.911 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.633 -12.985 0.590 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.411 -13.825 -1.451 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.507 -13.895 0.049 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.808 -14.679 2.176 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.586 -14.627 2.135 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.714 -15.935 1.301 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.178 -15.931 -1.269 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.014 -16.304 0.257 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.932 -16.232 -1.266 1.00 0.00 H new ATOM 489 N SER A 32 -5.322 -12.819 0.684 1.00 0.00 N ATOM 490 CA SER A 32 -6.483 -12.455 1.486 1.00 0.00 C ATOM 491 C SER A 32 -7.597 -11.893 0.608 1.00 0.00 C ATOM 492 O SER A 32 -8.648 -11.488 1.104 1.00 0.00 O ATOM 493 CB SER A 32 -6.092 -11.430 2.553 1.00 0.00 C ATOM 494 OG SER A 32 -7.198 -11.107 3.378 1.00 0.00 O ATOM 0 H SER A 32 -4.687 -12.045 0.487 1.00 0.00 H new ATOM 0 HA SER A 32 -6.851 -13.356 1.976 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.282 -11.828 3.164 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.716 -10.526 2.073 1.00 0.00 H new ATOM 0 HG SER A 32 -8.005 -11.030 2.828 1.00 0.00 H new ATOM 500 N ASN A 33 -7.358 -11.872 -0.699 1.00 0.00 N ATOM 501 CA ASN A 33 -8.340 -11.359 -1.648 1.00 0.00 C ATOM 502 C ASN A 33 -8.736 -9.927 -1.302 1.00 0.00 C ATOM 503 O ASN A 33 -9.771 -9.434 -1.750 1.00 0.00 O ATOM 504 CB ASN A 33 -9.580 -12.255 -1.664 1.00 0.00 C ATOM 505 CG ASN A 33 -10.374 -12.119 -2.949 1.00 0.00 C ATOM 506 OD1 ASN A 33 -9.869 -11.621 -3.955 1.00 0.00 O ATOM 507 ND2 ASN A 33 -11.626 -12.561 -2.920 1.00 0.00 N ATOM 0 H ASN A 33 -6.493 -12.204 -1.125 1.00 0.00 H new ATOM 0 HA ASN A 33 -7.886 -11.361 -2.639 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.276 -13.294 -1.536 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.218 -12.003 -0.817 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.210 -12.495 -3.754 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -12.004 -12.967 -2.064 1.00 0.00 H new ATOM 514 N GLU A 34 -7.905 -9.266 -0.503 1.00 0.00 N ATOM 515 CA GLU A 34 -8.168 -7.889 -0.099 1.00 0.00 C ATOM 516 C GLU A 34 -7.727 -6.913 -1.184 1.00 0.00 C ATOM 517 O GLU A 34 -6.651 -7.059 -1.763 1.00 0.00 O ATOM 518 CB GLU A 34 -7.448 -7.573 1.213 1.00 0.00 C ATOM 519 CG GLU A 34 -8.381 -7.451 2.406 1.00 0.00 C ATOM 520 CD GLU A 34 -7.645 -7.504 3.730 1.00 0.00 C ATOM 521 OE1 GLU A 34 -6.645 -6.772 3.884 1.00 0.00 O ATOM 522 OE2 GLU A 34 -8.069 -8.278 4.614 1.00 0.00 O ATOM 0 H GLU A 34 -7.045 -9.661 -0.123 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.242 -7.778 0.050 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -6.716 -8.356 1.413 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -6.895 -6.641 1.099 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -8.931 -6.512 2.338 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.116 -8.255 2.371 1.00 0.00 H new ATOM 529 N ARG A 35 -8.564 -5.919 -1.459 1.00 0.00 N ATOM 530 CA ARG A 35 -8.258 -4.924 -2.480 1.00 0.00 C ATOM 531 C ARG A 35 -8.244 -3.518 -1.888 1.00 0.00 C ATOM 532 O ARG A 35 -9.246 -3.051 -1.346 1.00 0.00 O ATOM 533 CB ARG A 35 -9.280 -5.001 -3.616 1.00 0.00 C ATOM 534 CG ARG A 35 -9.929 -6.368 -3.756 1.00 0.00 C ATOM 535 CD ARG A 35 -11.222 -6.293 -4.551 1.00 0.00 C ATOM 536 NE ARG A 35 -12.367 -6.769 -3.782 1.00 0.00 N ATOM 537 CZ ARG A 35 -13.322 -7.546 -4.285 1.00 0.00 C ATOM 538 NH1 ARG A 35 -13.265 -7.930 -5.553 1.00 0.00 N ATOM 539 NH2 ARG A 35 -14.331 -7.939 -3.522 1.00 0.00 N ATOM 0 H ARG A 35 -9.459 -5.781 -0.990 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.265 -5.140 -2.875 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -10.056 -4.255 -3.447 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.789 -4.743 -4.554 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.237 -7.051 -4.248 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -10.132 -6.778 -2.767 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -11.397 -5.263 -4.861 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -11.124 -6.887 -5.459 1.00 0.00 H new ATOM 0 HE ARG A 35 -12.439 -6.490 -2.804 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -12.489 -7.629 -6.142 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -13.997 -8.526 -5.939 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -14.377 -7.646 -2.546 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -15.062 -8.535 -3.910 1.00 0.00 H new ATOM 553 N TRP A 36 -7.102 -2.847 -1.999 1.00 0.00 N ATOM 554 CA TRP A 36 -6.956 -1.493 -1.480 1.00 0.00 C ATOM 555 C TRP A 36 -7.094 -0.467 -2.601 1.00 0.00 C ATOM 556 O TRP A 36 -6.101 0.075 -3.085 1.00 0.00 O ATOM 557 CB TRP A 36 -5.601 -1.331 -0.788 1.00 0.00 C ATOM 558 CG TRP A 36 -5.567 -1.902 0.596 1.00 0.00 C ATOM 559 CD1 TRP A 36 -6.520 -1.764 1.564 1.00 0.00 C ATOM 560 CD2 TRP A 36 -4.526 -2.704 1.167 1.00 0.00 C ATOM 561 NE1 TRP A 36 -6.136 -2.431 2.702 1.00 0.00 N ATOM 562 CE2 TRP A 36 -4.916 -3.016 2.483 1.00 0.00 C ATOM 563 CE3 TRP A 36 -3.304 -3.188 0.693 1.00 0.00 C ATOM 564 CZ2 TRP A 36 -4.126 -3.791 3.329 1.00 0.00 C ATOM 565 CZ3 TRP A 36 -2.521 -3.956 1.534 1.00 0.00 C ATOM 566 CH2 TRP A 36 -2.934 -4.251 2.839 1.00 0.00 C ATOM 0 H TRP A 36 -6.264 -3.220 -2.444 1.00 0.00 H new ATOM 0 HA TRP A 36 -7.749 -1.321 -0.752 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -4.833 -1.815 -1.392 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.349 -0.271 -0.742 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -7.441 -1.211 1.452 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.672 -2.482 3.569 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -2.977 -2.966 -0.312 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.443 -4.021 4.336 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -1.574 -4.335 1.178 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.299 -4.854 3.472 1.00 0.00 H new ATOM 577 N LEU A 37 -8.331 -0.211 -3.012 1.00 0.00 N ATOM 578 CA LEU A 37 -8.600 0.747 -4.079 1.00 0.00 C ATOM 579 C LEU A 37 -9.063 2.084 -3.510 1.00 0.00 C ATOM 580 O LEU A 37 -9.869 2.128 -2.580 1.00 0.00 O ATOM 581 CB LEU A 37 -9.662 0.194 -5.032 1.00 0.00 C ATOM 582 CG LEU A 37 -9.118 -0.611 -6.212 1.00 0.00 C ATOM 583 CD1 LEU A 37 -8.614 -1.968 -5.745 1.00 0.00 C ATOM 584 CD2 LEU A 37 -10.187 -0.776 -7.282 1.00 0.00 C ATOM 0 H LEU A 37 -9.164 -0.653 -2.623 1.00 0.00 H new ATOM 0 HA LEU A 37 -7.672 0.908 -4.628 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -10.344 -0.439 -4.464 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -10.249 1.027 -5.420 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.280 -0.065 -6.645 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.230 -2.527 -6.598 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -7.817 -1.828 -5.015 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.433 -2.522 -5.287 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.783 -1.351 -8.115 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -11.045 -1.300 -6.861 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -10.500 0.206 -7.638 1.00 0.00 H new ATOM 596 N GLY A 38 -8.550 3.171 -4.076 1.00 0.00 N ATOM 597 CA GLY A 38 -8.925 4.494 -3.611 1.00 0.00 C ATOM 598 C GLY A 38 -7.958 5.568 -4.067 1.00 0.00 C ATOM 599 O GLY A 38 -7.072 5.310 -4.882 1.00 0.00 O ATOM 0 H GLY A 38 -7.882 3.160 -4.847 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.925 4.733 -3.974 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -8.973 4.492 -2.522 1.00 0.00 H new ATOM 603 N CYS A 39 -8.130 6.778 -3.542 1.00 0.00 N ATOM 604 CA CYS A 39 -7.272 7.895 -3.897 1.00 0.00 C ATOM 605 C CYS A 39 -6.203 8.116 -2.832 1.00 0.00 C ATOM 606 O CYS A 39 -6.463 7.970 -1.638 1.00 0.00 O ATOM 607 CB CYS A 39 -8.115 9.157 -4.060 1.00 0.00 C ATOM 608 SG CYS A 39 -9.435 9.017 -5.308 1.00 0.00 S ATOM 0 H CYS A 39 -8.860 7.006 -2.867 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.774 7.667 -4.839 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.564 9.407 -3.099 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.460 9.985 -4.331 1.00 0.00 H new ATOM 613 N ALA A 40 -5.000 8.467 -3.272 1.00 0.00 N ATOM 614 CA ALA A 40 -3.892 8.706 -2.355 1.00 0.00 C ATOM 615 C ALA A 40 -3.064 9.909 -2.794 1.00 0.00 C ATOM 616 O ALA A 40 -3.134 10.337 -3.946 1.00 0.00 O ATOM 617 CB ALA A 40 -3.015 7.468 -2.255 1.00 0.00 C ATOM 0 H ALA A 40 -4.767 8.592 -4.257 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.308 8.925 -1.371 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.192 7.660 -1.567 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.608 6.631 -1.886 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.616 7.224 -3.240 1.00 0.00 H new ATOM 623 N LYS A 41 -2.282 10.450 -1.866 1.00 0.00 N ATOM 624 CA LYS A 41 -1.440 11.605 -2.154 1.00 0.00 C ATOM 625 C LYS A 41 -0.123 11.176 -2.794 1.00 0.00 C ATOM 626 O LYS A 41 0.604 11.998 -3.353 1.00 0.00 O ATOM 627 CB LYS A 41 -1.165 12.389 -0.871 1.00 0.00 C ATOM 628 CG LYS A 41 -1.511 11.623 0.396 1.00 0.00 C ATOM 629 CD LYS A 41 -2.331 12.472 1.353 1.00 0.00 C ATOM 630 CE LYS A 41 -3.799 12.493 0.962 1.00 0.00 C ATOM 631 NZ LYS A 41 -4.014 13.176 -0.344 1.00 0.00 N ATOM 0 H LYS A 41 -2.214 10.107 -0.908 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.971 12.245 -2.859 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.111 12.665 -0.842 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.737 13.317 -0.892 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.068 10.723 0.137 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -0.594 11.300 0.889 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.229 12.082 2.366 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.942 13.490 1.363 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.174 11.471 0.904 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.374 13.000 1.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -5.015 13.442 -0.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.423 14.030 -0.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.755 12.533 -1.119 1.00 0.00 H new ATOM 645 N THR A 42 0.179 9.884 -2.708 1.00 0.00 N ATOM 646 CA THR A 42 1.411 9.349 -3.278 1.00 0.00 C ATOM 647 C THR A 42 1.162 8.004 -3.951 1.00 0.00 C ATOM 648 O THR A 42 0.048 7.709 -4.383 1.00 0.00 O ATOM 649 CB THR A 42 2.476 9.199 -2.192 1.00 0.00 C ATOM 650 OG1 THR A 42 2.444 7.896 -1.636 1.00 0.00 O ATOM 651 CG2 THR A 42 2.318 10.187 -1.057 1.00 0.00 C ATOM 0 H THR A 42 -0.411 9.189 -2.250 1.00 0.00 H new ATOM 0 HA THR A 42 1.767 10.051 -4.032 1.00 0.00 H new ATOM 0 HB THR A 42 3.426 9.393 -2.690 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.134 7.819 -0.944 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.106 10.025 -0.321 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.388 11.203 -1.446 1.00 0.00 H new ATOM 0 HG23 THR A 42 1.346 10.046 -0.584 1.00 0.00 H new ATOM 659 N CYS A 43 2.210 7.192 -4.037 1.00 0.00 N ATOM 660 CA CYS A 43 2.111 5.877 -4.658 1.00 0.00 C ATOM 661 C CYS A 43 2.691 4.798 -3.748 1.00 0.00 C ATOM 662 O CYS A 43 3.733 4.994 -3.123 1.00 0.00 O ATOM 663 CB CYS A 43 2.837 5.870 -6.003 1.00 0.00 C ATOM 664 SG CYS A 43 2.949 4.227 -6.780 1.00 0.00 S ATOM 0 H CYS A 43 3.139 7.422 -3.684 1.00 0.00 H new ATOM 0 HA CYS A 43 1.055 5.659 -4.821 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.323 6.548 -6.684 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.844 6.263 -5.862 1.00 0.00 H new ATOM 669 N THR A 44 2.008 3.660 -3.679 1.00 0.00 N ATOM 670 CA THR A 44 2.456 2.549 -2.846 1.00 0.00 C ATOM 671 C THR A 44 2.536 1.259 -3.657 1.00 0.00 C ATOM 672 O THR A 44 2.375 0.165 -3.118 1.00 0.00 O ATOM 673 CB THR A 44 1.510 2.360 -1.660 1.00 0.00 C ATOM 674 OG1 THR A 44 2.149 1.639 -0.621 1.00 0.00 O ATOM 675 CG2 THR A 44 0.242 1.620 -2.022 1.00 0.00 C ATOM 0 H THR A 44 1.143 3.483 -4.189 1.00 0.00 H new ATOM 0 HA THR A 44 3.453 2.786 -2.473 1.00 0.00 H new ATOM 0 HB THR A 44 1.244 3.366 -1.336 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.520 0.807 -0.981 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.386 1.519 -1.137 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.298 2.176 -2.788 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.494 0.630 -2.403 1.00 0.00 H new ATOM 683 N GLU A 45 2.789 1.397 -4.954 1.00 0.00 N ATOM 684 CA GLU A 45 2.894 0.247 -5.840 1.00 0.00 C ATOM 685 C GLU A 45 3.499 -0.949 -5.114 1.00 0.00 C ATOM 686 O GLU A 45 4.471 -0.812 -4.371 1.00 0.00 O ATOM 687 CB GLU A 45 3.743 0.609 -7.057 1.00 0.00 C ATOM 688 CG GLU A 45 3.077 0.282 -8.382 1.00 0.00 C ATOM 689 CD GLU A 45 3.748 -0.870 -9.104 1.00 0.00 C ATOM 690 OE1 GLU A 45 4.852 -0.665 -9.651 1.00 0.00 O ATOM 691 OE2 GLU A 45 3.169 -1.977 -9.124 1.00 0.00 O ATOM 0 H GLU A 45 2.925 2.297 -5.415 1.00 0.00 H new ATOM 0 HA GLU A 45 1.892 -0.029 -6.168 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.970 1.675 -7.027 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.694 0.079 -6.997 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.030 0.035 -8.207 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.094 1.165 -9.021 1.00 0.00 H new ATOM 698 N ILE A 46 2.917 -2.123 -5.335 1.00 0.00 N ATOM 699 CA ILE A 46 3.394 -3.343 -4.708 1.00 0.00 C ATOM 700 C ILE A 46 3.346 -4.517 -5.679 1.00 0.00 C ATOM 701 O ILE A 46 2.380 -5.280 -5.698 1.00 0.00 O ATOM 702 CB ILE A 46 2.573 -3.690 -3.451 1.00 0.00 C ATOM 703 CG1 ILE A 46 2.431 -2.462 -2.551 1.00 0.00 C ATOM 704 CG2 ILE A 46 3.224 -4.838 -2.693 1.00 0.00 C ATOM 705 CD1 ILE A 46 1.123 -2.416 -1.791 1.00 0.00 C ATOM 0 H ILE A 46 2.111 -2.252 -5.947 1.00 0.00 H new ATOM 0 HA ILE A 46 4.428 -3.163 -4.415 1.00 0.00 H new ATOM 0 HB ILE A 46 1.577 -4.005 -3.762 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.256 -2.446 -1.839 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.519 -1.563 -3.161 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.632 -5.071 -1.808 1.00 0.00 H new ATOM 0 HG22 ILE A 46 3.276 -5.716 -3.337 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.231 -4.550 -2.391 1.00 0.00 H new ATOM 0 HD11 ILE A 46 1.092 -1.518 -1.174 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.292 -2.400 -2.497 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.041 -3.297 -1.154 1.00 0.00 H new ATOM 717 N ASP A 47 4.394 -4.655 -6.484 1.00 0.00 N ATOM 718 CA ASP A 47 4.470 -5.737 -7.459 1.00 0.00 C ATOM 719 C ASP A 47 5.276 -6.910 -6.912 1.00 0.00 C ATOM 720 O ASP A 47 6.466 -7.046 -7.195 1.00 0.00 O ATOM 721 CB ASP A 47 5.097 -5.235 -8.762 1.00 0.00 C ATOM 722 CG ASP A 47 6.613 -5.248 -8.717 1.00 0.00 C ATOM 723 OD1 ASP A 47 7.189 -4.497 -7.901 1.00 0.00 O ATOM 724 OD2 ASP A 47 7.224 -6.009 -9.496 1.00 0.00 O ATOM 0 H ASP A 47 5.202 -4.032 -6.481 1.00 0.00 H new ATOM 0 HA ASP A 47 3.456 -6.081 -7.660 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.755 -5.857 -9.589 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.751 -4.221 -8.961 1.00 0.00 H new ATOM 729 N THR A 48 4.619 -7.756 -6.125 1.00 0.00 N ATOM 730 CA THR A 48 5.271 -8.920 -5.538 1.00 0.00 C ATOM 731 C THR A 48 4.837 -10.200 -6.244 1.00 0.00 C ATOM 732 O THR A 48 4.662 -10.218 -7.463 1.00 0.00 O ATOM 733 CB THR A 48 4.949 -9.012 -4.046 1.00 0.00 C ATOM 734 OG1 THR A 48 3.689 -9.627 -3.842 1.00 0.00 O ATOM 735 CG2 THR A 48 4.920 -7.667 -3.354 1.00 0.00 C ATOM 0 H THR A 48 3.634 -7.656 -5.879 1.00 0.00 H new ATOM 0 HA THR A 48 6.348 -8.805 -5.664 1.00 0.00 H new ATOM 0 HB THR A 48 5.754 -9.606 -3.614 1.00 0.00 H new ATOM 0 HG1 THR A 48 3.502 -9.678 -2.881 1.00 0.00 H new ATOM 0 HG21 THR A 48 4.686 -7.806 -2.299 1.00 0.00 H new ATOM 0 HG22 THR A 48 5.894 -7.188 -3.450 1.00 0.00 H new ATOM 0 HG23 THR A 48 4.159 -7.037 -3.815 1.00 0.00 H new ATOM 743 N TRP A 49 4.667 -11.270 -5.473 1.00 0.00 N ATOM 744 CA TRP A 49 4.257 -12.551 -6.025 1.00 0.00 C ATOM 745 C TRP A 49 2.751 -12.755 -5.877 1.00 0.00 C ATOM 746 O TRP A 49 2.119 -13.405 -6.709 1.00 0.00 O ATOM 747 CB TRP A 49 5.005 -13.684 -5.325 1.00 0.00 C ATOM 748 CG TRP A 49 5.082 -13.518 -3.839 1.00 0.00 C ATOM 749 CD1 TRP A 49 5.840 -12.614 -3.152 1.00 0.00 C ATOM 750 CD2 TRP A 49 4.374 -14.280 -2.853 1.00 0.00 C ATOM 751 NE1 TRP A 49 5.646 -12.766 -1.800 1.00 0.00 N ATOM 752 CE2 TRP A 49 4.750 -13.783 -1.591 1.00 0.00 C ATOM 753 CE3 TRP A 49 3.457 -15.334 -2.916 1.00 0.00 C ATOM 754 CZ2 TRP A 49 4.242 -14.303 -0.404 1.00 0.00 C ATOM 755 CZ3 TRP A 49 2.953 -15.850 -1.736 1.00 0.00 C ATOM 756 CH2 TRP A 49 3.347 -15.333 -0.495 1.00 0.00 C ATOM 0 H TRP A 49 4.808 -11.272 -4.463 1.00 0.00 H new ATOM 0 HA TRP A 49 4.501 -12.558 -7.087 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.512 -14.629 -5.552 1.00 0.00 H new ATOM 0 HB3 TRP A 49 6.016 -13.746 -5.729 1.00 0.00 H new ATOM 0 HD1 TRP A 49 6.496 -11.886 -3.605 1.00 0.00 H new ATOM 0 HE1 TRP A 49 6.095 -12.212 -1.071 1.00 0.00 H new ATOM 0 HE3 TRP A 49 3.148 -15.738 -3.869 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 4.544 -13.907 0.554 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 2.245 -16.664 -1.772 1.00 0.00 H new ATOM 0 HH2 TRP A 49 2.935 -15.757 0.409 1.00 0.00 H new ATOM 767 N ASN A 50 2.183 -12.199 -4.811 1.00 0.00 N ATOM 768 CA ASN A 50 0.754 -12.326 -4.555 1.00 0.00 C ATOM 769 C ASN A 50 0.081 -10.957 -4.500 1.00 0.00 C ATOM 770 O ASN A 50 -1.124 -10.839 -4.721 1.00 0.00 O ATOM 771 CB ASN A 50 0.516 -13.074 -3.242 1.00 0.00 C ATOM 772 CG ASN A 50 1.689 -12.957 -2.289 1.00 0.00 C ATOM 773 OD1 ASN A 50 2.743 -12.429 -2.646 1.00 0.00 O ATOM 774 ND2 ASN A 50 1.513 -13.450 -1.069 1.00 0.00 N ATOM 0 H ASN A 50 2.691 -11.657 -4.112 1.00 0.00 H new ATOM 0 HA ASN A 50 0.315 -12.892 -5.377 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.380 -12.682 -2.761 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.328 -14.126 -3.455 1.00 0.00 H new ATOM 0 HD21 ASN A 50 2.268 -13.400 -0.385 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.623 -13.879 -0.816 1.00 0.00 H new ATOM 781 N VAL A 51 0.864 -9.926 -4.203 1.00 0.00 N ATOM 782 CA VAL A 51 0.336 -8.568 -4.118 1.00 0.00 C ATOM 783 C VAL A 51 0.619 -7.787 -5.395 1.00 0.00 C ATOM 784 O VAL A 51 1.709 -7.873 -5.959 1.00 0.00 O ATOM 785 CB VAL A 51 0.935 -7.806 -2.922 1.00 0.00 C ATOM 786 CG1 VAL A 51 0.728 -6.308 -3.083 1.00 0.00 C ATOM 787 CG2 VAL A 51 0.329 -8.299 -1.617 1.00 0.00 C ATOM 0 H VAL A 51 1.864 -10.003 -4.017 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.742 -8.657 -3.980 1.00 0.00 H new ATOM 0 HB VAL A 51 2.007 -7.999 -2.893 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.158 -5.787 -2.228 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.216 -5.969 -3.997 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.339 -6.092 -3.140 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.765 -7.749 -0.783 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.749 -8.140 -1.633 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.537 -9.362 -1.498 1.00 0.00 H new ATOM 797 N TYR A 52 -0.371 -7.024 -5.849 1.00 0.00 N ATOM 798 CA TYR A 52 -0.225 -6.229 -7.062 1.00 0.00 C ATOM 799 C TYR A 52 -0.882 -4.860 -6.905 1.00 0.00 C ATOM 800 O TYR A 52 -2.096 -4.722 -7.059 1.00 0.00 O ATOM 801 CB TYR A 52 -0.839 -6.965 -8.254 1.00 0.00 C ATOM 802 CG TYR A 52 -1.329 -6.042 -9.348 1.00 0.00 C ATOM 803 CD1 TYR A 52 -0.572 -4.949 -9.751 1.00 0.00 C ATOM 804 CD2 TYR A 52 -2.547 -6.264 -9.977 1.00 0.00 C ATOM 805 CE1 TYR A 52 -1.016 -4.104 -10.750 1.00 0.00 C ATOM 806 CE2 TYR A 52 -2.998 -5.425 -10.978 1.00 0.00 C ATOM 807 CZ TYR A 52 -2.228 -4.346 -11.360 1.00 0.00 C ATOM 808 OH TYR A 52 -2.673 -3.507 -12.356 1.00 0.00 O ATOM 0 H TYR A 52 -1.281 -6.940 -5.396 1.00 0.00 H new ATOM 0 HA TYR A 52 0.840 -6.081 -7.240 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.098 -7.647 -8.670 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.672 -7.575 -7.904 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.379 -4.757 -9.276 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -3.152 -7.107 -9.679 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -0.416 -3.258 -11.051 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.947 -5.613 -11.458 1.00 0.00 H new ATOM 0 HH TYR A 52 -3.543 -3.818 -12.681 1.00 0.00 H new ATOM 818 N ASN A 53 -0.071 -3.851 -6.603 1.00 0.00 N ATOM 819 CA ASN A 53 -0.572 -2.493 -6.433 1.00 0.00 C ATOM 820 C ASN A 53 -0.037 -1.585 -7.535 1.00 0.00 C ATOM 821 O ASN A 53 1.158 -1.591 -7.829 1.00 0.00 O ATOM 822 CB ASN A 53 -0.172 -1.944 -5.063 1.00 0.00 C ATOM 823 CG ASN A 53 -0.467 -0.464 -4.927 1.00 0.00 C ATOM 824 OD1 ASN A 53 0.564 0.319 -4.634 1.00 0.00 O flip ATOM 825 ND2 ASN A 53 -1.608 -0.030 -5.085 1.00 0.00 N flip ATOM 0 H ASN A 53 0.936 -3.949 -6.471 1.00 0.00 H new ATOM 0 HA ASN A 53 -1.660 -2.519 -6.497 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -0.705 -2.491 -4.285 1.00 0.00 H new ATOM 0 HB3 ASN A 53 0.892 -2.116 -4.902 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -2.370 -0.669 -5.309 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -1.791 0.969 -4.992 1.00 0.00 H new ATOM 832 N LYS A 54 -0.929 -0.810 -8.146 1.00 0.00 N ATOM 833 CA LYS A 54 -0.537 0.096 -9.220 1.00 0.00 C ATOM 834 C LYS A 54 -1.152 1.478 -9.031 1.00 0.00 C ATOM 835 O LYS A 54 -2.359 1.611 -8.828 1.00 0.00 O ATOM 836 CB LYS A 54 -0.957 -0.478 -10.575 1.00 0.00 C ATOM 837 CG LYS A 54 -0.724 0.474 -11.736 1.00 0.00 C ATOM 838 CD LYS A 54 -1.977 1.271 -12.062 1.00 0.00 C ATOM 839 CE LYS A 54 -2.844 0.554 -13.083 1.00 0.00 C ATOM 840 NZ LYS A 54 -3.348 1.482 -14.134 1.00 0.00 N ATOM 0 H LYS A 54 -1.923 -0.791 -7.917 1.00 0.00 H new ATOM 0 HA LYS A 54 0.548 0.199 -9.191 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.406 -1.401 -10.756 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.014 -0.740 -10.537 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.089 1.157 -11.491 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -0.412 -0.091 -12.614 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.550 1.439 -11.150 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -1.696 2.251 -12.446 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -2.269 -0.245 -13.550 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.688 0.086 -12.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -3.790 0.933 -14.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -4.051 2.127 -13.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -2.555 2.035 -14.518 1.00 0.00 H new ATOM 854 N CYS A 55 -0.311 2.505 -9.096 1.00 0.00 N ATOM 855 CA CYS A 55 -0.759 3.877 -8.931 1.00 0.00 C ATOM 856 C CYS A 55 -0.858 4.587 -10.279 1.00 0.00 C ATOM 857 O CYS A 55 -0.095 4.298 -11.201 1.00 0.00 O ATOM 858 CB CYS A 55 0.208 4.625 -8.018 1.00 0.00 C ATOM 859 SG CYS A 55 1.030 3.566 -6.785 1.00 0.00 S ATOM 0 H CYS A 55 0.691 2.408 -9.263 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.752 3.865 -8.481 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.968 5.110 -8.630 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.335 5.415 -7.499 1.00 0.00 H new ATOM 864 N CYS A 56 -1.800 5.519 -10.385 1.00 0.00 N ATOM 865 CA CYS A 56 -1.996 6.272 -11.618 1.00 0.00 C ATOM 866 C CYS A 56 -2.189 7.756 -11.322 1.00 0.00 C ATOM 867 O CYS A 56 -2.555 8.134 -10.209 1.00 0.00 O ATOM 868 CB CYS A 56 -3.199 5.731 -12.388 1.00 0.00 C ATOM 869 SG CYS A 56 -2.785 5.028 -14.017 1.00 0.00 S ATOM 0 H CYS A 56 -2.440 5.771 -9.631 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.103 6.155 -12.232 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.687 4.964 -11.787 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -3.921 6.536 -12.525 1.00 0.00 H new ATOM 874 N THR A 57 -1.939 8.595 -12.323 1.00 0.00 N ATOM 875 CA THR A 57 -2.084 10.038 -12.166 1.00 0.00 C ATOM 876 C THR A 57 -3.251 10.565 -12.995 1.00 0.00 C ATOM 877 O THR A 57 -3.573 11.751 -12.947 1.00 0.00 O ATOM 878 CB THR A 57 -0.793 10.749 -12.572 1.00 0.00 C ATOM 879 OG1 THR A 57 -0.612 10.695 -13.976 1.00 0.00 O ATOM 880 CG2 THR A 57 0.443 10.161 -11.926 1.00 0.00 C ATOM 0 H THR A 57 -1.635 8.300 -13.251 1.00 0.00 H new ATOM 0 HA THR A 57 -2.289 10.243 -11.115 1.00 0.00 H new ATOM 0 HB THR A 57 -0.908 11.777 -12.228 1.00 0.00 H new ATOM 0 HG1 THR A 57 0.218 11.157 -14.217 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.323 10.712 -12.257 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.356 10.233 -10.842 1.00 0.00 H new ATOM 0 HG23 THR A 57 0.541 9.114 -12.214 1.00 0.00 H new ATOM 888 N THR A 58 -3.880 9.676 -13.756 1.00 0.00 N ATOM 889 CA THR A 58 -5.011 10.055 -14.596 1.00 0.00 C ATOM 890 C THR A 58 -6.328 9.605 -13.972 1.00 0.00 C ATOM 891 O THR A 58 -6.393 8.563 -13.320 1.00 0.00 O ATOM 892 CB THR A 58 -4.862 9.449 -15.992 1.00 0.00 C ATOM 893 OG1 THR A 58 -5.650 8.277 -16.116 1.00 0.00 O ATOM 894 CG2 THR A 58 -3.436 9.082 -16.337 1.00 0.00 C ATOM 0 H THR A 58 -3.627 8.689 -13.809 1.00 0.00 H new ATOM 0 HA THR A 58 -5.022 11.142 -14.678 1.00 0.00 H new ATOM 0 HB THR A 58 -5.196 10.225 -16.681 1.00 0.00 H new ATOM 0 HG1 THR A 58 -5.096 7.489 -15.935 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.402 8.658 -17.340 1.00 0.00 H new ATOM 0 HG22 THR A 58 -2.811 9.974 -16.299 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.065 8.349 -15.621 1.00 0.00 H new ATOM 902 N ASN A 59 -7.375 10.399 -14.177 1.00 0.00 N ATOM 903 CA ASN A 59 -8.690 10.079 -13.635 1.00 0.00 C ATOM 904 C ASN A 59 -9.015 8.603 -13.840 1.00 0.00 C ATOM 905 O ASN A 59 -8.472 7.957 -14.737 1.00 0.00 O ATOM 906 CB ASN A 59 -9.763 10.947 -14.298 1.00 0.00 C ATOM 907 CG ASN A 59 -11.157 10.381 -14.120 1.00 0.00 C ATOM 908 OD1 ASN A 59 -11.464 9.763 -13.101 1.00 0.00 O ATOM 909 ND2 ASN A 59 -12.013 10.591 -15.114 1.00 0.00 N ATOM 0 H ASN A 59 -7.338 11.266 -14.713 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.676 10.286 -12.565 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -9.725 11.951 -13.876 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -9.545 11.040 -15.362 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -12.967 10.234 -15.050 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -11.717 11.109 -15.941 1.00 0.00 H new ATOM 916 N LEU A 60 -9.901 8.073 -13.003 1.00 0.00 N ATOM 917 CA LEU A 60 -10.294 6.674 -13.094 1.00 0.00 C ATOM 918 C LEU A 60 -9.236 5.859 -13.831 1.00 0.00 C ATOM 919 O LEU A 60 -9.539 5.160 -14.799 1.00 0.00 O ATOM 920 CB LEU A 60 -11.641 6.550 -13.804 1.00 0.00 C ATOM 921 CG LEU A 60 -12.791 7.314 -13.146 1.00 0.00 C ATOM 922 CD1 LEU A 60 -13.416 8.290 -14.131 1.00 0.00 C ATOM 923 CD2 LEU A 60 -13.837 6.345 -12.615 1.00 0.00 C ATOM 0 H LEU A 60 -10.360 8.592 -12.254 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.387 6.279 -12.082 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.529 6.904 -14.829 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -11.910 5.495 -13.859 1.00 0.00 H new ATOM 0 HG LEU A 60 -12.392 7.884 -12.307 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -14.232 8.825 -13.645 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -12.662 9.004 -14.464 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -13.802 7.742 -14.991 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -14.649 6.905 -12.150 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -14.232 5.749 -13.438 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -13.381 5.686 -11.876 1.00 0.00 H new ATOM 935 N CYS A 61 -7.994 5.954 -13.367 1.00 0.00 N ATOM 936 CA CYS A 61 -6.889 5.226 -13.980 1.00 0.00 C ATOM 937 C CYS A 61 -6.613 3.925 -13.234 1.00 0.00 C ATOM 938 O CYS A 61 -5.465 3.501 -13.108 1.00 0.00 O ATOM 939 CB CYS A 61 -5.628 6.092 -13.997 1.00 0.00 C ATOM 940 SG CYS A 61 -4.364 5.542 -15.187 1.00 0.00 S ATOM 0 H CYS A 61 -7.728 6.529 -12.568 1.00 0.00 H new ATOM 0 HA CYS A 61 -7.171 4.984 -15.005 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -5.909 7.119 -14.230 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.192 6.100 -12.998 1.00 0.00 H new ATOM 945 N ASN A 62 -7.675 3.297 -12.738 1.00 0.00 N ATOM 946 CA ASN A 62 -7.547 2.044 -12.003 1.00 0.00 C ATOM 947 C ASN A 62 -8.774 1.162 -12.212 1.00 0.00 C ATOM 948 O ASN A 62 -9.805 1.353 -11.568 1.00 0.00 O ATOM 949 CB ASN A 62 -7.352 2.323 -10.512 1.00 0.00 C ATOM 950 CG ASN A 62 -8.124 1.356 -9.635 1.00 0.00 C ATOM 951 OD1 ASN A 62 -8.460 0.250 -10.059 1.00 0.00 O ATOM 952 ND2 ASN A 62 -8.410 1.769 -8.406 1.00 0.00 N ATOM 0 H ASN A 62 -8.633 3.635 -12.832 1.00 0.00 H new ATOM 0 HA ASN A 62 -6.674 1.515 -12.384 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -6.291 2.261 -10.270 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -7.670 3.342 -10.292 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -8.928 1.161 -7.771 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -8.112 2.694 -8.096 1.00 0.00 H new ATOM 959 N THR A 63 -8.654 0.197 -13.118 1.00 0.00 N ATOM 960 CA THR A 63 -9.753 -0.716 -13.413 1.00 0.00 C ATOM 961 C THR A 63 -9.387 -2.147 -13.037 1.00 0.00 C ATOM 962 O THR A 63 -10.017 -2.693 -12.106 1.00 0.00 O ATOM 963 CB THR A 63 -10.119 -0.644 -14.896 1.00 0.00 C ATOM 964 OG1 THR A 63 -9.186 0.152 -15.605 1.00 0.00 O ATOM 965 CG2 THR A 63 -11.497 -0.071 -15.147 1.00 0.00 C ATOM 966 OXT THR A 63 -8.475 -2.712 -13.677 1.00 0.00 O ATOM 0 H THR A 63 -7.807 0.027 -13.661 1.00 0.00 H new ATOM 0 HA THR A 63 -10.614 -0.412 -12.818 1.00 0.00 H new ATOM 0 HB THR A 63 -10.104 -1.676 -15.247 1.00 0.00 H new ATOM 0 HG1 THR A 63 -9.436 0.184 -16.552 1.00 0.00 H new ATOM 0 HG21 THR A 63 -11.692 -0.049 -16.219 1.00 0.00 H new ATOM 0 HG22 THR A 63 -12.245 -0.693 -14.655 1.00 0.00 H new ATOM 0 HG23 THR A 63 -11.548 0.942 -14.748 1.00 0.00 H new TER 974 THR A 63