USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 442 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 32 CYS SG : rot 139:sc= -0.819! USER MOD Set 1.2: A 35 CYS SG : rot 50:sc= 0.263 USER MOD Set 1.3: A 48 HIS : no HE2:sc= 0.0279 X(o=-2.9,f=-3.1) USER MOD Set 1.4: A 54 HIS : no HE2:sc= -2.35 K(o=-2.9,f=-7.5!) USER MOD Set 2.1: A 31 HIS : no HD1:sc= -4.56! C(o=-7!,f=-8.1!) USER MOD Set 2.2: A 38 SER OG : rot -159:sc= -2.4! USER MOD Set 3.1: A 4 CYS SG : rot 153:sc= 0.417 USER MOD Set 3.2: A 7 CYS SG : rot 126:sc= 0.25 USER MOD Set 3.3: A 20 HIS : no HE2:sc= -2.97! X(o=-2.3!,f=-2.1) USER MOD Set 3.4: A 24 HIS : no HE2:sc= 0.00493 K(o=-2.3,f=-4.2) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0635) USER MOD Single : A 15 SER OG : rot 180:sc= -0.153 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0142 USER MOD Single : A 25 THR OG1 : rot -106:sc= -0.439! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.885 X(o=-0.88,f=-1.3) USER MOD Single : A 40 LYS NZ :NH3+ 157:sc= -0.306 (180deg=-1.35!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0455) USER MOD Single : A 44 ASN :FLIP amide:sc= -0.0121 F(o=-1.9!,f=-0.012) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 162:sc= -0.0535 (180deg=-0.394) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= -0.0687 USER MOD Single : A 52 LYS NZ :NH3+ 156:sc= -0.149 (180deg=-0.622) USER MOD Single : A 55 SER OG : rot 50:sc= 0.757 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -11.879 -4.053 -8.830 1.00 0.00 N ATOM 26 CA TYR A 2 -12.792 -3.244 -7.983 1.00 0.00 C ATOM 27 C TYR A 2 -14.235 -3.714 -8.135 1.00 0.00 C ATOM 28 O TYR A 2 -15.136 -2.911 -8.310 1.00 0.00 O ATOM 29 CB TYR A 2 -12.714 -1.784 -8.432 1.00 0.00 C ATOM 30 CG TYR A 2 -11.286 -1.267 -8.257 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.839 -0.851 -7.020 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.431 -1.191 -9.337 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.556 -0.365 -6.865 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.148 -0.706 -9.182 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.701 -0.289 -7.946 1.00 0.00 C ATOM 36 OH TYR A 2 -7.419 0.199 -7.792 1.00 0.00 O ATOM 0 HA TYR A 2 -12.489 -3.354 -6.942 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -13.017 -1.698 -9.475 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.405 -1.176 -7.848 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.498 -0.906 -6.166 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.768 -1.513 -10.311 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.219 -0.042 -5.891 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.489 -0.653 -10.036 1.00 0.00 H new ATOM 0 HH TYR A 2 -6.956 0.180 -8.656 1.00 0.00 H new ATOM 46 N ILE A 3 -14.422 -5.009 -8.074 1.00 0.00 N ATOM 47 CA ILE A 3 -15.792 -5.574 -8.210 1.00 0.00 C ATOM 48 C ILE A 3 -16.213 -6.253 -6.911 1.00 0.00 C ATOM 49 O ILE A 3 -15.748 -7.333 -6.604 1.00 0.00 O ATOM 50 CB ILE A 3 -15.766 -6.622 -9.325 1.00 0.00 C ATOM 51 CG1 ILE A 3 -15.805 -5.930 -10.682 1.00 0.00 C ATOM 52 CG2 ILE A 3 -17.013 -7.510 -9.192 1.00 0.00 C ATOM 53 CD1 ILE A 3 -15.082 -6.802 -11.712 1.00 0.00 C ATOM 0 H ILE A 3 -13.682 -5.697 -7.936 1.00 0.00 H new ATOM 0 HA ILE A 3 -16.497 -4.775 -8.439 1.00 0.00 H new ATOM 0 HB ILE A 3 -14.857 -7.219 -9.245 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -16.837 -5.763 -10.989 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -15.330 -4.951 -10.618 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -17.009 -8.263 -9.980 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -17.007 -8.003 -8.220 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -17.909 -6.895 -9.282 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -15.107 -6.312 -12.685 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -14.046 -6.946 -11.404 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -15.578 -7.770 -11.781 1.00 0.00 H new ATOM 65 N CYS A 4 -17.086 -5.621 -6.159 1.00 0.00 N ATOM 66 CA CYS A 4 -17.511 -6.260 -4.889 1.00 0.00 C ATOM 67 C CYS A 4 -17.970 -7.685 -5.133 1.00 0.00 C ATOM 68 O CYS A 4 -19.012 -7.918 -5.714 1.00 0.00 O ATOM 69 CB CYS A 4 -18.671 -5.481 -4.252 1.00 0.00 C ATOM 70 SG CYS A 4 -19.452 -6.254 -2.811 1.00 0.00 S ATOM 0 H CYS A 4 -17.508 -4.716 -6.368 1.00 0.00 H new ATOM 0 HA CYS A 4 -16.652 -6.258 -4.219 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -18.304 -4.498 -3.957 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -19.436 -5.321 -5.012 1.00 0.00 H new ATOM 0 HG CYS A 4 -19.975 -5.334 -2.055 1.00 0.00 H new ATOM 75 N GLU A 5 -17.182 -8.612 -4.684 1.00 0.00 N ATOM 76 CA GLU A 5 -17.542 -10.035 -4.874 1.00 0.00 C ATOM 77 C GLU A 5 -18.900 -10.354 -4.246 1.00 0.00 C ATOM 78 O GLU A 5 -19.515 -11.348 -4.575 1.00 0.00 O ATOM 79 CB GLU A 5 -16.471 -10.901 -4.194 1.00 0.00 C ATOM 80 CG GLU A 5 -15.102 -10.585 -4.803 1.00 0.00 C ATOM 81 CD GLU A 5 -15.107 -10.961 -6.286 1.00 0.00 C ATOM 82 OE1 GLU A 5 -15.505 -12.082 -6.559 1.00 0.00 O ATOM 83 OE2 GLU A 5 -14.713 -10.106 -7.063 1.00 0.00 O ATOM 0 H GLU A 5 -16.303 -8.445 -4.193 1.00 0.00 H new ATOM 0 HA GLU A 5 -17.599 -10.241 -5.943 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -16.458 -10.708 -3.121 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -16.705 -11.958 -4.325 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -14.875 -9.525 -4.686 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -14.322 -11.138 -4.279 1.00 0.00 H new ATOM 90 N GLU A 6 -19.346 -9.506 -3.356 1.00 0.00 N ATOM 91 CA GLU A 6 -20.648 -9.753 -2.711 1.00 0.00 C ATOM 92 C GLU A 6 -21.795 -9.246 -3.583 1.00 0.00 C ATOM 93 O GLU A 6 -22.596 -10.020 -4.069 1.00 0.00 O ATOM 94 CB GLU A 6 -20.663 -9.010 -1.368 1.00 0.00 C ATOM 95 CG GLU A 6 -21.577 -9.754 -0.392 1.00 0.00 C ATOM 96 CD GLU A 6 -22.998 -9.794 -0.957 1.00 0.00 C ATOM 97 OE1 GLU A 6 -23.467 -8.727 -1.320 1.00 0.00 O ATOM 98 OE2 GLU A 6 -23.537 -10.888 -0.992 1.00 0.00 O ATOM 0 H GLU A 6 -18.861 -8.661 -3.056 1.00 0.00 H new ATOM 0 HA GLU A 6 -20.782 -10.825 -2.565 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -19.653 -8.946 -0.963 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -21.015 -7.988 -1.508 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -21.209 -10.767 -0.232 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -21.573 -9.257 0.578 1.00 0.00 H new ATOM 105 N CYS A 7 -21.854 -7.954 -3.767 1.00 0.00 N ATOM 106 CA CYS A 7 -22.944 -7.389 -4.604 1.00 0.00 C ATOM 107 C CYS A 7 -22.598 -7.501 -6.078 1.00 0.00 C ATOM 108 O CYS A 7 -23.355 -8.043 -6.859 1.00 0.00 O ATOM 109 CB CYS A 7 -23.103 -5.897 -4.275 1.00 0.00 C ATOM 110 SG CYS A 7 -23.141 -5.415 -2.550 1.00 0.00 S ATOM 0 H CYS A 7 -21.201 -7.274 -3.377 1.00 0.00 H new ATOM 0 HA CYS A 7 -23.861 -7.942 -4.397 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -22.284 -5.360 -4.754 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -24.026 -5.549 -4.739 1.00 0.00 H new ATOM 0 HG CYS A 7 -22.245 -4.498 -2.336 1.00 0.00 H new ATOM 115 N GLY A 8 -21.450 -6.980 -6.423 1.00 0.00 N ATOM 116 CA GLY A 8 -21.002 -7.028 -7.842 1.00 0.00 C ATOM 117 C GLY A 8 -20.855 -5.606 -8.383 1.00 0.00 C ATOM 118 O GLY A 8 -20.751 -5.399 -9.576 1.00 0.00 O ATOM 0 H GLY A 8 -20.803 -6.523 -5.780 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -20.051 -7.556 -7.916 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -21.722 -7.583 -8.443 1.00 0.00 H new ATOM 122 N ILE A 9 -20.849 -4.650 -7.488 1.00 0.00 N ATOM 123 CA ILE A 9 -20.711 -3.246 -7.927 1.00 0.00 C ATOM 124 C ILE A 9 -19.411 -3.060 -8.701 1.00 0.00 C ATOM 125 O ILE A 9 -18.361 -3.457 -8.243 1.00 0.00 O ATOM 126 CB ILE A 9 -20.707 -2.342 -6.683 1.00 0.00 C ATOM 127 CG1 ILE A 9 -21.077 -0.920 -7.080 1.00 0.00 C ATOM 128 CG2 ILE A 9 -19.296 -2.321 -6.064 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.595 -0.749 -6.973 1.00 0.00 C ATOM 0 H ILE A 9 -20.934 -4.789 -6.481 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.543 -2.984 -8.580 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.428 -2.730 -5.964 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.571 -0.205 -6.431 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.746 -0.716 -8.098 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.295 -1.680 -5.183 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -19.009 -3.333 -5.777 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.584 -1.935 -6.794 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.867 0.268 -7.256 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -23.089 -1.456 -7.640 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.911 -0.937 -5.947 1.00 0.00 H new ATOM 141 N ARG A 10 -19.505 -2.461 -9.860 1.00 0.00 N ATOM 142 CA ARG A 10 -18.278 -2.244 -10.675 1.00 0.00 C ATOM 143 C ARG A 10 -17.852 -0.781 -10.648 1.00 0.00 C ATOM 144 O ARG A 10 -18.509 0.067 -11.217 1.00 0.00 O ATOM 145 CB ARG A 10 -18.594 -2.641 -12.128 1.00 0.00 C ATOM 146 CG ARG A 10 -17.282 -2.873 -12.891 1.00 0.00 C ATOM 147 CD ARG A 10 -17.592 -3.527 -14.238 1.00 0.00 C ATOM 148 NE ARG A 10 -18.300 -2.543 -15.105 1.00 0.00 N ATOM 149 CZ ARG A 10 -19.605 -2.527 -15.127 1.00 0.00 C ATOM 150 NH1 ARG A 10 -20.249 -3.662 -15.170 1.00 0.00 N ATOM 151 NH2 ARG A 10 -20.223 -1.378 -15.107 1.00 0.00 N ATOM 0 H ARG A 10 -20.372 -2.116 -10.273 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.467 -2.846 -10.265 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -19.202 -3.545 -12.145 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -19.175 -1.857 -12.613 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -16.764 -1.926 -13.044 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.617 -3.510 -12.309 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.670 -3.856 -14.718 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -18.210 -4.413 -14.093 1.00 0.00 H new ATOM 0 HE ARG A 10 -17.769 -1.887 -15.677 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -19.732 -4.541 -15.186 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -21.269 -3.669 -15.188 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -19.687 -0.511 -15.075 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -21.242 -1.347 -15.124 1.00 0.00 H new ATOM 178 N LYS A 12 -14.503 1.559 -11.397 1.00 0.00 N ATOM 179 CA LYS A 12 -13.096 1.660 -11.843 1.00 0.00 C ATOM 180 C LYS A 12 -12.295 2.638 -10.986 1.00 0.00 C ATOM 181 O LYS A 12 -11.179 2.978 -11.328 1.00 0.00 O ATOM 182 CB LYS A 12 -13.084 2.158 -13.293 1.00 0.00 C ATOM 183 CG LYS A 12 -13.843 1.159 -14.173 1.00 0.00 C ATOM 184 CD LYS A 12 -15.001 1.873 -14.879 1.00 0.00 C ATOM 185 CE LYS A 12 -14.437 2.876 -15.891 1.00 0.00 C ATOM 186 NZ LYS A 12 -14.678 2.402 -17.283 1.00 0.00 N ATOM 0 HA LYS A 12 -12.637 0.676 -11.752 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.547 3.143 -13.356 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.058 2.265 -13.645 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.169 0.722 -14.909 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.225 0.339 -13.564 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.636 1.146 -15.385 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -15.625 2.388 -14.149 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -14.904 3.850 -15.746 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.368 3.007 -15.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.290 3.093 -17.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.212 1.483 -17.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -15.701 2.299 -17.443 1.00 0.00 H new ATOM 200 N LYS A 13 -12.878 3.073 -9.890 1.00 0.00 N ATOM 201 CA LYS A 13 -12.157 4.034 -9.000 1.00 0.00 C ATOM 202 C LYS A 13 -12.096 3.496 -7.543 1.00 0.00 C ATOM 203 O LYS A 13 -13.083 2.991 -7.045 1.00 0.00 O ATOM 204 CB LYS A 13 -12.948 5.353 -8.988 1.00 0.00 C ATOM 205 CG LYS A 13 -12.613 6.159 -10.247 1.00 0.00 C ATOM 206 CD LYS A 13 -13.422 7.459 -10.235 1.00 0.00 C ATOM 207 CE LYS A 13 -12.814 8.443 -11.237 1.00 0.00 C ATOM 208 NZ LYS A 13 -12.925 7.911 -12.624 1.00 0.00 N ATOM 0 H LYS A 13 -13.812 2.806 -9.579 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.142 4.173 -9.371 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.018 5.148 -8.948 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.701 5.930 -8.097 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.546 6.380 -10.280 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -12.846 5.578 -11.139 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -14.462 7.256 -10.492 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.420 7.893 -9.235 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -13.325 9.404 -11.168 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.767 8.620 -10.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.633 8.644 -13.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.309 7.079 -12.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.910 7.637 -12.813 1.00 0.00 H new ATOM 222 N PRO A 14 -10.936 3.609 -6.871 1.00 0.00 N ATOM 223 CA PRO A 14 -10.817 3.123 -5.490 1.00 0.00 C ATOM 224 C PRO A 14 -11.749 3.884 -4.558 1.00 0.00 C ATOM 225 O PRO A 14 -12.557 3.300 -3.882 1.00 0.00 O ATOM 226 CB PRO A 14 -9.356 3.406 -5.089 1.00 0.00 C ATOM 227 CG PRO A 14 -8.695 4.185 -6.259 1.00 0.00 C ATOM 228 CD PRO A 14 -9.696 4.203 -7.420 1.00 0.00 C ATOM 0 HA PRO A 14 -11.082 2.068 -5.420 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.317 3.989 -4.169 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.823 2.474 -4.899 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.445 5.200 -5.952 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.764 3.706 -6.562 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.869 5.219 -7.775 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.326 3.628 -8.269 1.00 0.00 H new ATOM 236 N SER A 15 -11.613 5.179 -4.537 1.00 0.00 N ATOM 237 CA SER A 15 -12.489 5.981 -3.650 1.00 0.00 C ATOM 238 C SER A 15 -13.934 5.506 -3.748 1.00 0.00 C ATOM 239 O SER A 15 -14.666 5.541 -2.781 1.00 0.00 O ATOM 240 CB SER A 15 -12.417 7.449 -4.095 1.00 0.00 C ATOM 241 OG SER A 15 -12.991 7.446 -5.395 1.00 0.00 O ATOM 0 H SER A 15 -10.940 5.710 -5.090 1.00 0.00 H new ATOM 0 HA SER A 15 -12.153 5.869 -2.619 1.00 0.00 H new ATOM 0 HB2 SER A 15 -12.970 8.099 -3.417 1.00 0.00 H new ATOM 0 HB3 SER A 15 -11.389 7.810 -4.114 1.00 0.00 H new ATOM 0 HG SER A 15 -12.986 8.357 -5.757 1.00 0.00 H new ATOM 247 N MET A 16 -14.319 5.061 -4.917 1.00 0.00 N ATOM 248 CA MET A 16 -15.711 4.581 -5.087 1.00 0.00 C ATOM 249 C MET A 16 -15.875 3.198 -4.468 1.00 0.00 C ATOM 250 O MET A 16 -16.639 3.021 -3.541 1.00 0.00 O ATOM 251 CB MET A 16 -16.021 4.504 -6.584 1.00 0.00 C ATOM 252 CG MET A 16 -16.336 5.908 -7.101 1.00 0.00 C ATOM 253 SD MET A 16 -17.752 6.765 -6.367 1.00 0.00 S ATOM 254 CE MET A 16 -17.624 8.287 -7.336 1.00 0.00 C ATOM 0 H MET A 16 -13.732 5.012 -5.750 1.00 0.00 H new ATOM 0 HA MET A 16 -16.394 5.270 -4.590 1.00 0.00 H new ATOM 0 HB2 MET A 16 -15.171 4.086 -7.123 1.00 0.00 H new ATOM 0 HB3 MET A 16 -16.867 3.840 -6.759 1.00 0.00 H new ATOM 0 HG2 MET A 16 -15.452 6.528 -6.952 1.00 0.00 H new ATOM 0 HG3 MET A 16 -16.502 5.842 -8.176 1.00 0.00 H new ATOM 0 HE1 MET A 16 -18.417 8.974 -7.041 1.00 0.00 H new ATOM 0 HE2 MET A 16 -16.655 8.753 -7.156 1.00 0.00 H new ATOM 0 HE3 MET A 16 -17.722 8.053 -8.396 1.00 0.00 H new ATOM 264 N LEU A 17 -15.156 2.234 -4.990 1.00 0.00 N ATOM 265 CA LEU A 17 -15.274 0.872 -4.426 1.00 0.00 C ATOM 266 C LEU A 17 -14.958 0.949 -2.943 1.00 0.00 C ATOM 267 O LEU A 17 -15.723 0.519 -2.110 1.00 0.00 O ATOM 268 CB LEU A 17 -14.238 -0.029 -5.128 1.00 0.00 C ATOM 269 CG LEU A 17 -14.612 -1.529 -4.983 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.740 -1.899 -3.500 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.938 -1.831 -5.718 1.00 0.00 C ATOM 0 H LEU A 17 -14.506 2.337 -5.769 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.276 0.468 -4.572 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.179 0.234 -6.184 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.251 0.146 -4.701 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.820 -2.128 -5.433 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -15.003 -2.953 -3.409 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.791 -1.717 -2.996 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.518 -1.290 -3.039 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -16.184 -2.887 -5.605 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.737 -1.225 -5.291 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.829 -1.595 -6.776 1.00 0.00 H new ATOM 283 N LYS A 18 -13.826 1.521 -2.651 1.00 0.00 N ATOM 284 CA LYS A 18 -13.407 1.661 -1.236 1.00 0.00 C ATOM 285 C LYS A 18 -14.605 2.033 -0.359 1.00 0.00 C ATOM 286 O LYS A 18 -14.904 1.368 0.609 1.00 0.00 O ATOM 287 CB LYS A 18 -12.362 2.789 -1.163 1.00 0.00 C ATOM 288 CG LYS A 18 -11.962 3.025 0.295 1.00 0.00 C ATOM 289 CD LYS A 18 -10.436 3.035 0.397 1.00 0.00 C ATOM 290 CE LYS A 18 -10.032 3.322 1.844 1.00 0.00 C ATOM 291 NZ LYS A 18 -9.100 4.483 1.903 1.00 0.00 N ATOM 0 H LYS A 18 -13.172 1.899 -3.336 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.993 0.718 -0.878 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.485 2.524 -1.753 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.770 3.705 -1.591 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.369 3.972 0.649 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.377 2.243 0.931 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.032 2.075 0.077 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.020 3.793 -0.267 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.920 3.529 2.442 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.555 2.442 2.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.835 4.665 2.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.246 4.271 1.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.568 5.324 1.509 1.00 0.00 H new ATOM 305 N LYS A 19 -15.277 3.088 -0.716 1.00 0.00 N ATOM 306 CA LYS A 19 -16.443 3.495 0.090 1.00 0.00 C ATOM 307 C LYS A 19 -17.525 2.421 0.048 1.00 0.00 C ATOM 308 O LYS A 19 -18.176 2.153 1.037 1.00 0.00 O ATOM 309 CB LYS A 19 -17.017 4.793 -0.494 1.00 0.00 C ATOM 310 CG LYS A 19 -16.866 5.916 0.536 1.00 0.00 C ATOM 311 CD LYS A 19 -17.369 7.227 -0.074 1.00 0.00 C ATOM 312 CE LYS A 19 -17.923 8.124 1.036 1.00 0.00 C ATOM 313 NZ LYS A 19 -18.421 9.410 0.467 1.00 0.00 N ATOM 0 H LYS A 19 -15.068 3.677 -1.522 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.126 3.640 1.123 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -16.495 5.054 -1.414 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.068 4.657 -0.751 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.432 5.679 1.437 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.822 6.016 0.833 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.557 7.734 -0.595 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -18.144 7.023 -0.813 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -18.732 7.612 1.556 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.145 8.322 1.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -18.793 10.007 1.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -17.640 9.905 -0.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -19.177 9.216 -0.220 1.00 0.00 H new ATOM 327 N HIS A 20 -17.687 1.808 -1.093 1.00 0.00 N ATOM 328 CA HIS A 20 -18.723 0.756 -1.203 1.00 0.00 C ATOM 329 C HIS A 20 -18.427 -0.414 -0.270 1.00 0.00 C ATOM 330 O HIS A 20 -19.293 -0.857 0.457 1.00 0.00 O ATOM 331 CB HIS A 20 -18.756 0.228 -2.646 1.00 0.00 C ATOM 332 CG HIS A 20 -19.706 -0.954 -2.713 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.848 -0.963 -3.283 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.551 -2.213 -2.180 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.412 -2.104 -3.149 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.644 -2.919 -2.464 1.00 0.00 N ATOM 0 H HIS A 20 -17.151 1.991 -1.942 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.681 1.195 -0.925 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.082 1.013 -3.328 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.757 -0.073 -2.961 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.255 -0.169 -3.778 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.693 -2.567 -1.628 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.384 -2.360 -3.544 1.00 0.00 H new ATOM 344 N ILE A 21 -17.208 -0.898 -0.300 1.00 0.00 N ATOM 345 CA ILE A 21 -16.880 -2.041 0.591 1.00 0.00 C ATOM 346 C ILE A 21 -17.209 -1.691 2.035 1.00 0.00 C ATOM 347 O ILE A 21 -17.580 -2.548 2.814 1.00 0.00 O ATOM 348 CB ILE A 21 -15.377 -2.401 0.458 1.00 0.00 C ATOM 349 CG1 ILE A 21 -15.186 -3.905 0.678 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.559 -1.680 1.549 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.844 -4.696 -0.462 1.00 0.00 C ATOM 0 H ILE A 21 -16.448 -0.558 -0.889 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.478 -2.903 0.295 1.00 0.00 H new ATOM 0 HB ILE A 21 -15.044 -2.102 -0.536 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -14.123 -4.140 0.727 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.622 -4.198 1.633 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.506 -1.940 1.446 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.679 -0.602 1.441 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.914 -1.987 2.533 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -15.701 -5.763 -0.294 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.910 -4.473 -0.491 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -15.388 -4.414 -1.411 1.00 0.00 H new ATOM 363 N ARG A 22 -17.088 -0.430 2.370 1.00 0.00 N ATOM 364 CA ARG A 22 -17.396 -0.033 3.761 1.00 0.00 C ATOM 365 C ARG A 22 -18.892 -0.095 4.008 1.00 0.00 C ATOM 366 O ARG A 22 -19.328 -0.471 5.067 1.00 0.00 O ATOM 367 CB ARG A 22 -16.913 1.408 3.985 1.00 0.00 C ATOM 368 CG ARG A 22 -15.402 1.403 4.214 1.00 0.00 C ATOM 369 CD ARG A 22 -14.938 2.828 4.519 1.00 0.00 C ATOM 370 NE ARG A 22 -13.450 2.853 4.562 1.00 0.00 N ATOM 371 CZ ARG A 22 -12.835 3.994 4.708 1.00 0.00 C ATOM 372 NH1 ARG A 22 -13.400 5.079 4.253 1.00 0.00 N ATOM 373 NH2 ARG A 22 -11.675 4.013 5.305 1.00 0.00 N ATOM 0 H ARG A 22 -16.794 0.323 1.747 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.893 -0.715 4.447 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.160 2.025 3.121 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.421 1.845 4.844 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.149 0.740 5.041 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.889 1.021 3.331 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.304 3.515 3.756 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.348 3.162 5.472 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.917 1.987 4.478 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.308 5.026 3.792 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.933 5.980 4.359 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.264 3.145 5.648 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.179 4.896 5.428 1.00 0.00 H new ATOM 387 N THR A 23 -19.654 0.257 3.012 1.00 0.00 N ATOM 388 CA THR A 23 -21.125 0.222 3.183 1.00 0.00 C ATOM 389 C THR A 23 -21.556 -1.099 3.803 1.00 0.00 C ATOM 390 O THR A 23 -22.612 -1.192 4.395 1.00 0.00 O ATOM 391 CB THR A 23 -21.779 0.368 1.799 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.226 1.548 1.249 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.287 0.669 1.919 1.00 0.00 C ATOM 0 H THR A 23 -19.323 0.564 2.097 1.00 0.00 H new ATOM 0 HA THR A 23 -21.433 1.034 3.842 1.00 0.00 H new ATOM 0 HB THR A 23 -21.621 -0.544 1.224 1.00 0.00 H new ATOM 0 HG1 THR A 23 -21.602 1.701 0.357 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.719 0.766 0.923 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.779 -0.146 2.450 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.430 1.599 2.469 1.00 0.00 H new ATOM 401 N HIS A 24 -20.732 -2.101 3.660 1.00 0.00 N ATOM 402 CA HIS A 24 -21.092 -3.420 4.244 1.00 0.00 C ATOM 403 C HIS A 24 -20.823 -3.421 5.745 1.00 0.00 C ATOM 404 O HIS A 24 -20.776 -4.462 6.372 1.00 0.00 O ATOM 405 CB HIS A 24 -20.227 -4.508 3.583 1.00 0.00 C ATOM 406 CG HIS A 24 -20.789 -4.839 2.196 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.804 -5.587 1.963 1.00 0.00 N ATOM 408 CD2 HIS A 24 -20.340 -4.442 0.949 1.00 0.00 C ATOM 409 CE1 HIS A 24 -22.015 -5.686 0.702 1.00 0.00 C ATOM 410 NE2 HIS A 24 -21.132 -4.994 0.033 1.00 0.00 N ATOM 0 H HIS A 24 -19.838 -2.064 3.171 1.00 0.00 H new ATOM 0 HA HIS A 24 -22.150 -3.614 4.069 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -19.196 -4.165 3.496 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -20.213 -5.403 4.204 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -22.367 -6.041 2.682 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -19.496 -3.798 0.753 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.812 -6.262 0.255 1.00 0.00 H new ATOM 418 N THR A 25 -20.652 -2.242 6.291 1.00 0.00 N ATOM 419 CA THR A 25 -20.384 -2.128 7.742 1.00 0.00 C ATOM 420 C THR A 25 -21.630 -1.673 8.482 1.00 0.00 C ATOM 421 O THR A 25 -22.577 -2.417 8.639 1.00 0.00 O ATOM 422 CB THR A 25 -19.300 -1.063 7.931 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.779 0.078 7.262 1.00 0.00 O ATOM 424 CG2 THR A 25 -18.017 -1.443 7.180 1.00 0.00 C ATOM 0 H THR A 25 -20.688 -1.357 5.786 1.00 0.00 H new ATOM 0 HA THR A 25 -20.074 -3.097 8.133 1.00 0.00 H new ATOM 0 HB THR A 25 -19.093 -0.934 8.993 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.282 0.200 6.427 1.00 0.00 H new ATOM 0 HG21 THR A 25 -17.264 -0.669 7.331 1.00 0.00 H new ATOM 0 HG22 THR A 25 -17.642 -2.394 7.559 1.00 0.00 H new ATOM 0 HG23 THR A 25 -18.233 -1.536 6.116 1.00 0.00 H new ATOM 432 N ASP A 26 -21.598 -0.452 8.922 1.00 0.00 N ATOM 433 CA ASP A 26 -22.757 0.099 9.657 1.00 0.00 C ATOM 434 C ASP A 26 -22.849 1.589 9.402 1.00 0.00 C ATOM 435 O ASP A 26 -23.335 2.346 10.218 1.00 0.00 O ATOM 436 CB ASP A 26 -22.554 -0.150 11.157 1.00 0.00 C ATOM 437 CG ASP A 26 -22.622 -1.653 11.433 1.00 0.00 C ATOM 438 OD1 ASP A 26 -23.739 -2.131 11.550 1.00 0.00 O ATOM 439 OD2 ASP A 26 -21.555 -2.239 11.511 1.00 0.00 O ATOM 0 H ASP A 26 -20.814 0.190 8.803 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.675 -0.383 9.322 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -21.590 0.247 11.476 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -23.320 0.372 11.731 1.00 0.00 H new ATOM 444 N VAL A 27 -22.370 1.971 8.257 1.00 0.00 N ATOM 445 CA VAL A 27 -22.393 3.402 7.876 1.00 0.00 C ATOM 446 C VAL A 27 -23.593 3.707 6.978 1.00 0.00 C ATOM 447 O VAL A 27 -23.475 4.377 5.972 1.00 0.00 O ATOM 448 CB VAL A 27 -21.087 3.696 7.121 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.968 2.754 5.918 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.082 5.152 6.643 1.00 0.00 C ATOM 0 H VAL A 27 -21.960 1.346 7.563 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.480 4.026 8.766 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.240 3.537 7.788 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.042 2.963 5.383 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.962 1.721 6.264 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.816 2.908 5.250 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.154 5.356 6.108 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -21.929 5.319 5.978 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.159 5.817 7.503 1.00 0.00 H new ATOM 460 N ARG A 28 -24.727 3.202 7.376 1.00 0.00 N ATOM 461 CA ARG A 28 -25.975 3.420 6.600 1.00 0.00 C ATOM 462 C ARG A 28 -27.028 4.140 7.475 1.00 0.00 C ATOM 463 O ARG A 28 -27.890 3.501 8.046 1.00 0.00 O ATOM 464 CB ARG A 28 -26.524 2.035 6.233 1.00 0.00 C ATOM 465 CG ARG A 28 -25.679 1.431 5.109 1.00 0.00 C ATOM 466 CD ARG A 28 -25.597 -0.085 5.305 1.00 0.00 C ATOM 467 NE ARG A 28 -24.953 -0.694 4.107 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.499 -1.739 3.545 1.00 0.00 C ATOM 469 NH1 ARG A 28 -26.693 -1.629 3.036 1.00 0.00 N ATOM 470 NH2 ARG A 28 -24.826 -2.857 3.508 1.00 0.00 N ATOM 0 H ARG A 28 -24.841 2.639 8.219 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.769 4.027 5.718 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.507 1.382 7.106 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.564 2.117 5.917 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.122 1.662 4.140 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.679 1.866 5.115 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -25.022 -0.318 6.201 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.594 -0.501 5.449 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.093 -0.298 3.729 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -27.186 -0.737 3.080 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -27.135 -2.435 2.593 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -23.891 -2.903 3.914 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -25.235 -3.684 3.074 1.00 0.00 H new ATOM 484 N PRO A 29 -26.941 5.465 7.571 1.00 0.00 N ATOM 485 CA PRO A 29 -27.892 6.241 8.382 1.00 0.00 C ATOM 486 C PRO A 29 -29.346 6.047 7.943 1.00 0.00 C ATOM 487 O PRO A 29 -30.256 6.237 8.727 1.00 0.00 O ATOM 488 CB PRO A 29 -27.476 7.711 8.183 1.00 0.00 C ATOM 489 CG PRO A 29 -26.159 7.714 7.354 1.00 0.00 C ATOM 490 CD PRO A 29 -25.908 6.271 6.891 1.00 0.00 C ATOM 0 HA PRO A 29 -27.856 5.918 9.423 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.258 8.264 7.663 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.325 8.201 9.145 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.245 8.383 6.498 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.326 8.075 7.957 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -25.990 6.184 5.808 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.906 5.938 7.162 1.00 0.00 H new ATOM 498 N TYR A 30 -29.548 5.676 6.711 1.00 0.00 N ATOM 499 CA TYR A 30 -30.945 5.474 6.243 1.00 0.00 C ATOM 500 C TYR A 30 -31.477 4.117 6.712 1.00 0.00 C ATOM 501 O TYR A 30 -31.380 3.136 6.008 1.00 0.00 O ATOM 502 CB TYR A 30 -30.957 5.521 4.705 1.00 0.00 C ATOM 503 CG TYR A 30 -30.425 6.879 4.235 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.113 8.039 4.528 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.250 6.963 3.513 1.00 0.00 C ATOM 506 CE1 TYR A 30 -30.637 9.262 4.106 1.00 0.00 C ATOM 507 CE2 TYR A 30 -28.774 8.189 3.092 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.463 9.347 3.386 1.00 0.00 C ATOM 509 OH TYR A 30 -28.986 10.571 2.966 1.00 0.00 O ATOM 0 H TYR A 30 -28.819 5.506 6.018 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.581 6.258 6.655 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.342 4.717 4.300 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -31.970 5.366 4.333 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.032 7.988 5.093 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.700 6.064 3.276 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.188 10.161 4.341 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -27.855 8.241 2.528 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.148 10.444 2.474 1.00 0.00 H new ATOM 519 N HIS A 31 -32.029 4.095 7.903 1.00 0.00 N ATOM 520 CA HIS A 31 -32.575 2.814 8.446 1.00 0.00 C ATOM 521 C HIS A 31 -34.099 2.770 8.330 1.00 0.00 C ATOM 522 O HIS A 31 -34.763 3.767 8.531 1.00 0.00 O ATOM 523 CB HIS A 31 -32.214 2.735 9.940 1.00 0.00 C ATOM 524 CG HIS A 31 -30.735 2.373 10.105 1.00 0.00 C ATOM 525 ND1 HIS A 31 -30.302 1.231 10.388 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.614 3.174 10.005 1.00 0.00 C ATOM 527 CE1 HIS A 31 -29.033 1.228 10.479 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.507 2.428 10.249 1.00 0.00 N ATOM 0 H HIS A 31 -32.124 4.904 8.517 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.152 1.985 7.879 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.419 3.691 10.423 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.836 1.989 10.434 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -29.618 4.228 9.770 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -28.449 0.351 10.716 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.528 2.713 10.255 1.00 0.00 H new ATOM 536 N CYS A 32 -34.632 1.614 8.007 1.00 0.00 N ATOM 537 CA CYS A 32 -36.107 1.513 7.884 1.00 0.00 C ATOM 538 C CYS A 32 -36.764 1.773 9.237 1.00 0.00 C ATOM 539 O CYS A 32 -36.200 1.466 10.269 1.00 0.00 O ATOM 540 CB CYS A 32 -36.481 0.090 7.426 1.00 0.00 C ATOM 541 SG CYS A 32 -38.193 -0.432 7.729 1.00 0.00 S ATOM 0 H CYS A 32 -34.113 0.754 7.828 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.453 2.251 7.160 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.285 0.013 6.357 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.816 -0.615 7.924 1.00 0.00 H new ATOM 0 HG CYS A 32 -38.639 -1.080 6.694 1.00 0.00 H new ATOM 546 N THR A 33 -37.942 2.333 9.214 1.00 0.00 N ATOM 547 CA THR A 33 -38.637 2.613 10.497 1.00 0.00 C ATOM 548 C THR A 33 -39.301 1.349 11.042 1.00 0.00 C ATOM 549 O THR A 33 -40.125 1.411 11.934 1.00 0.00 O ATOM 550 CB THR A 33 -39.708 3.677 10.244 1.00 0.00 C ATOM 551 OG1 THR A 33 -38.996 4.874 10.001 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.513 3.961 11.521 1.00 0.00 C ATOM 0 H THR A 33 -38.447 2.606 8.371 1.00 0.00 H new ATOM 0 HA THR A 33 -37.910 2.963 11.230 1.00 0.00 H new ATOM 0 HB THR A 33 -40.369 3.350 9.441 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.629 5.602 9.828 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.267 4.720 11.314 1.00 0.00 H new ATOM 0 HG22 THR A 33 -41.002 3.045 11.854 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.842 4.319 12.302 1.00 0.00 H new ATOM 560 N TYR A 34 -38.927 0.225 10.490 1.00 0.00 N ATOM 561 CA TYR A 34 -39.519 -1.057 10.955 1.00 0.00 C ATOM 562 C TYR A 34 -38.454 -2.150 11.000 1.00 0.00 C ATOM 563 O TYR A 34 -38.088 -2.624 12.058 1.00 0.00 O ATOM 564 CB TYR A 34 -40.620 -1.485 9.967 1.00 0.00 C ATOM 565 CG TYR A 34 -41.654 -0.363 9.818 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.399 0.727 9.009 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.869 -0.441 10.468 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.345 1.721 8.853 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.814 0.554 10.310 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.559 1.641 9.502 1.00 0.00 C ATOM 571 OH TYR A 34 -44.502 2.636 9.347 1.00 0.00 O ATOM 0 H TYR A 34 -38.240 0.142 9.741 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.930 -0.915 11.954 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.180 -1.717 8.997 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.106 -2.394 10.322 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.452 0.803 8.494 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.083 -1.287 11.105 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.132 2.568 8.217 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.761 0.480 10.824 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.298 2.417 9.875 1.00 0.00 H new ATOM 581 N CYS A 35 -37.976 -2.529 9.845 1.00 0.00 N ATOM 582 CA CYS A 35 -36.933 -3.589 9.792 1.00 0.00 C ATOM 583 C CYS A 35 -35.644 -3.128 10.447 1.00 0.00 C ATOM 584 O CYS A 35 -35.619 -2.151 11.171 1.00 0.00 O ATOM 585 CB CYS A 35 -36.610 -3.890 8.320 1.00 0.00 C ATOM 586 SG CYS A 35 -37.975 -4.220 7.206 1.00 0.00 S ATOM 0 H CYS A 35 -38.262 -2.152 8.941 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.316 -4.465 10.316 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.052 -3.043 7.921 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.943 -4.752 8.295 1.00 0.00 H new ATOM 0 HG CYS A 35 -38.868 -3.283 7.325 1.00 0.00 H new ATOM 591 N ASN A 36 -34.596 -3.856 10.167 1.00 0.00 N ATOM 592 CA ASN A 36 -33.271 -3.517 10.735 1.00 0.00 C ATOM 593 C ASN A 36 -32.294 -3.259 9.600 1.00 0.00 C ATOM 594 O ASN A 36 -31.120 -3.032 9.817 1.00 0.00 O ATOM 595 CB ASN A 36 -32.772 -4.712 11.561 1.00 0.00 C ATOM 596 CG ASN A 36 -31.345 -4.435 12.042 1.00 0.00 C ATOM 597 OD1 ASN A 36 -30.384 -4.919 11.479 1.00 0.00 O ATOM 598 ND2 ASN A 36 -31.166 -3.661 13.077 1.00 0.00 N ATOM 0 H ASN A 36 -34.608 -4.678 9.563 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.348 -2.630 11.363 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.430 -4.879 12.414 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.795 -5.620 10.959 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -30.222 -3.465 13.410 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -31.970 -3.252 13.553 1.00 0.00 H new ATOM 605 N PHE A 37 -32.811 -3.302 8.398 1.00 0.00 N ATOM 606 CA PHE A 37 -31.955 -3.066 7.217 1.00 0.00 C ATOM 607 C PHE A 37 -31.736 -1.578 7.015 1.00 0.00 C ATOM 608 O PHE A 37 -32.511 -0.768 7.485 1.00 0.00 O ATOM 609 CB PHE A 37 -32.673 -3.634 5.985 1.00 0.00 C ATOM 610 CG PHE A 37 -31.638 -4.124 4.975 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.964 -5.316 5.176 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.365 -3.381 3.845 1.00 0.00 C ATOM 613 CE1 PHE A 37 -30.032 -5.755 4.258 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.432 -3.820 2.927 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.767 -5.006 3.134 1.00 0.00 C ATOM 0 H PHE A 37 -33.792 -3.491 8.193 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.989 -3.549 7.363 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.328 -4.455 6.278 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.304 -2.869 5.533 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -31.169 -5.906 6.057 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.885 -2.449 3.677 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.510 -6.686 4.421 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.224 -3.232 2.046 1.00 0.00 H new ATOM 0 HZ PHE A 37 -29.038 -5.349 2.415 1.00 0.00 H new ATOM 625 N SER A 38 -30.689 -1.235 6.324 1.00 0.00 N ATOM 626 CA SER A 38 -30.421 0.197 6.093 1.00 0.00 C ATOM 627 C SER A 38 -29.724 0.413 4.762 1.00 0.00 C ATOM 628 O SER A 38 -29.289 -0.528 4.127 1.00 0.00 O ATOM 629 CB SER A 38 -29.517 0.693 7.219 1.00 0.00 C ATOM 630 OG SER A 38 -29.557 2.106 7.103 1.00 0.00 O ATOM 0 H SER A 38 -30.015 -1.882 5.914 1.00 0.00 H new ATOM 0 HA SER A 38 -31.364 0.743 6.074 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.878 0.363 8.193 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.501 0.313 7.110 1.00 0.00 H new ATOM 0 HG SER A 38 -28.773 2.493 7.546 1.00 0.00 H new ATOM 636 N PHE A 39 -29.636 1.654 4.364 1.00 0.00 N ATOM 637 CA PHE A 39 -28.977 1.973 3.079 1.00 0.00 C ATOM 638 C PHE A 39 -28.037 3.169 3.228 1.00 0.00 C ATOM 639 O PHE A 39 -28.155 3.945 4.152 1.00 0.00 O ATOM 640 CB PHE A 39 -30.086 2.321 2.089 1.00 0.00 C ATOM 641 CG PHE A 39 -31.224 1.309 2.257 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.154 1.467 3.268 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.332 0.219 1.411 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.172 0.553 3.433 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.355 -0.695 1.578 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.274 -0.527 2.589 1.00 0.00 C ATOM 0 H PHE A 39 -29.995 2.458 4.879 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.383 1.125 2.740 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.450 3.333 2.268 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.704 2.295 1.068 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.082 2.314 3.934 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.613 0.082 0.617 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.891 0.686 4.227 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.434 -1.543 0.914 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.073 -1.242 2.719 1.00 0.00 H new ATOM 656 N LYS A 40 -27.111 3.281 2.322 1.00 0.00 N ATOM 657 CA LYS A 40 -26.153 4.411 2.386 1.00 0.00 C ATOM 658 C LYS A 40 -26.712 5.612 1.640 1.00 0.00 C ATOM 659 O LYS A 40 -26.223 6.716 1.779 1.00 0.00 O ATOM 660 CB LYS A 40 -24.848 3.946 1.709 1.00 0.00 C ATOM 661 CG LYS A 40 -23.853 5.111 1.575 1.00 0.00 C ATOM 662 CD LYS A 40 -23.600 5.724 2.950 1.00 0.00 C ATOM 663 CE LYS A 40 -22.232 6.410 2.948 1.00 0.00 C ATOM 664 NZ LYS A 40 -21.916 6.936 1.591 1.00 0.00 N ATOM 0 H LYS A 40 -26.977 2.639 1.541 1.00 0.00 H new ATOM 0 HA LYS A 40 -25.975 4.702 3.421 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.397 3.143 2.292 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.071 3.538 0.723 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -22.916 4.756 1.145 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.249 5.866 0.896 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.382 6.445 3.190 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.632 4.951 3.718 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.226 7.225 3.671 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.463 5.703 3.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -21.220 7.704 1.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.523 6.172 1.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -22.784 7.300 1.149 1.00 0.00 H new ATOM 678 N THR A 41 -27.745 5.370 0.873 1.00 0.00 N ATOM 679 CA THR A 41 -28.366 6.475 0.098 1.00 0.00 C ATOM 680 C THR A 41 -29.845 6.620 0.416 1.00 0.00 C ATOM 681 O THR A 41 -30.487 5.690 0.864 1.00 0.00 O ATOM 682 CB THR A 41 -28.213 6.148 -1.384 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.242 5.221 -1.668 1.00 0.00 O ATOM 684 CG2 THR A 41 -26.909 5.368 -1.635 1.00 0.00 C ATOM 0 H THR A 41 -28.181 4.456 0.753 1.00 0.00 H new ATOM 0 HA THR A 41 -27.872 7.411 0.359 1.00 0.00 H new ATOM 0 HB THR A 41 -28.231 7.065 -1.972 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.202 4.968 -2.614 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.818 5.144 -2.698 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.058 5.970 -1.317 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.927 4.437 -1.068 1.00 0.00 H new ATOM 692 N LYS A 42 -30.358 7.793 0.170 1.00 0.00 N ATOM 693 CA LYS A 42 -31.785 8.040 0.441 1.00 0.00 C ATOM 694 C LYS A 42 -32.653 7.468 -0.670 1.00 0.00 C ATOM 695 O LYS A 42 -33.852 7.334 -0.520 1.00 0.00 O ATOM 696 CB LYS A 42 -32.004 9.558 0.511 1.00 0.00 C ATOM 697 CG LYS A 42 -33.475 9.841 0.817 1.00 0.00 C ATOM 698 CD LYS A 42 -33.565 10.985 1.831 1.00 0.00 C ATOM 699 CE LYS A 42 -35.030 11.384 2.009 1.00 0.00 C ATOM 700 NZ LYS A 42 -35.774 10.323 2.742 1.00 0.00 N ATOM 0 H LYS A 42 -29.842 8.588 -0.208 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.061 7.559 1.379 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.369 9.994 1.283 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -31.721 10.022 -0.434 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.005 10.107 -0.098 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -33.955 8.947 1.215 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -33.141 10.675 2.786 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -32.982 11.839 1.486 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -35.093 12.325 2.556 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -35.489 11.551 1.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -36.729 10.665 2.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -35.846 9.474 2.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -35.268 10.088 3.620 1.00 0.00 H new ATOM 714 N GLY A 43 -32.033 7.139 -1.771 1.00 0.00 N ATOM 715 CA GLY A 43 -32.814 6.571 -2.906 1.00 0.00 C ATOM 716 C GLY A 43 -33.337 5.180 -2.542 1.00 0.00 C ATOM 717 O GLY A 43 -34.532 4.965 -2.451 1.00 0.00 O ATOM 0 H GLY A 43 -31.031 7.238 -1.933 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.648 7.229 -3.149 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.186 6.511 -3.795 1.00 0.00 H new ATOM 721 N ASN A 44 -32.432 4.262 -2.343 1.00 0.00 N ATOM 722 CA ASN A 44 -32.852 2.889 -1.986 1.00 0.00 C ATOM 723 C ASN A 44 -33.941 2.919 -0.923 1.00 0.00 C ATOM 724 O ASN A 44 -34.796 2.056 -0.879 1.00 0.00 O ATOM 725 CB ASN A 44 -31.632 2.141 -1.431 1.00 0.00 C ATOM 726 CG ASN A 44 -30.735 1.703 -2.590 1.00 0.00 C ATOM 727 OD1 ASN A 44 -30.854 2.299 -3.744 1.00 0.00 O flip ATOM 728 ND2 ASN A 44 -29.919 0.814 -2.455 1.00 0.00 N flip ATOM 0 H ASN A 44 -31.425 4.408 -2.413 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.245 2.391 -2.872 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.076 2.785 -0.749 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.954 1.272 -0.857 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -29.821 0.344 -1.555 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.331 0.537 -3.242 1.00 0.00 H new ATOM 735 N LEU A 45 -33.891 3.915 -0.082 1.00 0.00 N ATOM 736 CA LEU A 45 -34.913 4.019 0.983 1.00 0.00 C ATOM 737 C LEU A 45 -36.301 4.085 0.357 1.00 0.00 C ATOM 738 O LEU A 45 -37.137 3.239 0.608 1.00 0.00 O ATOM 739 CB LEU A 45 -34.640 5.318 1.768 1.00 0.00 C ATOM 740 CG LEU A 45 -35.313 5.282 3.162 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.836 5.089 3.012 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.706 4.144 4.011 1.00 0.00 C ATOM 0 H LEU A 45 -33.189 4.655 -0.090 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.867 3.153 1.643 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.565 5.457 1.884 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -35.013 6.172 1.203 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.133 6.230 3.668 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.299 5.065 3.999 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -37.252 5.915 2.436 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.035 4.150 2.495 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.185 4.125 4.990 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -34.868 3.190 3.510 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.636 4.312 4.133 1.00 0.00 H new ATOM 754 N THR A 46 -36.519 5.082 -0.450 1.00 0.00 N ATOM 755 CA THR A 46 -37.845 5.210 -1.098 1.00 0.00 C ATOM 756 C THR A 46 -38.235 3.895 -1.753 1.00 0.00 C ATOM 757 O THR A 46 -39.401 3.561 -1.844 1.00 0.00 O ATOM 758 CB THR A 46 -37.748 6.286 -2.181 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.405 7.476 -1.500 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.127 6.572 -2.791 1.00 0.00 C ATOM 0 H THR A 46 -35.841 5.807 -0.686 1.00 0.00 H new ATOM 0 HA THR A 46 -38.593 5.474 -0.351 1.00 0.00 H new ATOM 0 HB THR A 46 -37.047 5.969 -2.953 1.00 0.00 H new ATOM 0 HG1 THR A 46 -37.325 8.210 -2.144 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.033 7.340 -3.559 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.524 5.660 -3.237 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.805 6.919 -2.011 1.00 0.00 H new ATOM 768 N LYS A 47 -37.245 3.173 -2.199 1.00 0.00 N ATOM 769 CA LYS A 47 -37.525 1.872 -2.856 1.00 0.00 C ATOM 770 C LYS A 47 -38.053 0.845 -1.855 1.00 0.00 C ATOM 771 O LYS A 47 -39.041 0.186 -2.106 1.00 0.00 O ATOM 772 CB LYS A 47 -36.212 1.346 -3.452 1.00 0.00 C ATOM 773 CG LYS A 47 -36.525 0.499 -4.686 1.00 0.00 C ATOM 774 CD LYS A 47 -35.272 -0.282 -5.088 1.00 0.00 C ATOM 775 CE LYS A 47 -35.588 -1.140 -6.314 1.00 0.00 C ATOM 776 NZ LYS A 47 -35.891 -0.277 -7.489 1.00 0.00 N ATOM 0 H LYS A 47 -36.259 3.428 -2.136 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.283 2.022 -3.625 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.562 2.178 -3.722 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.676 0.750 -2.713 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -37.344 -0.188 -4.473 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -36.850 1.137 -5.508 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -34.456 0.405 -5.311 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -34.941 -0.913 -4.263 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -34.741 -1.788 -6.540 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -36.438 -1.788 -6.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -35.803 -0.836 -8.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -36.861 0.090 -7.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -35.221 0.518 -7.518 1.00 0.00 H new ATOM 790 N HIS A 48 -37.386 0.726 -0.736 1.00 0.00 N ATOM 791 CA HIS A 48 -37.846 -0.257 0.282 1.00 0.00 C ATOM 792 C HIS A 48 -39.213 0.123 0.843 1.00 0.00 C ATOM 793 O HIS A 48 -40.030 -0.733 1.117 1.00 0.00 O ATOM 794 CB HIS A 48 -36.830 -0.287 1.437 1.00 0.00 C ATOM 795 CG HIS A 48 -37.375 -1.179 2.557 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.660 -2.418 2.430 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.671 -0.870 3.882 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.097 -2.905 3.527 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.126 -1.986 4.465 1.00 0.00 N ATOM 0 H HIS A 48 -36.554 1.261 -0.488 1.00 0.00 H new ATOM 0 HA HIS A 48 -37.927 -1.234 -0.195 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.871 -0.668 1.085 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.655 0.722 1.811 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.553 -2.949 1.566 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.555 0.095 4.354 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.401 -3.932 3.664 1.00 0.00 H new ATOM 807 N MET A 49 -39.441 1.398 1.003 1.00 0.00 N ATOM 808 CA MET A 49 -40.752 1.836 1.545 1.00 0.00 C ATOM 809 C MET A 49 -41.852 1.690 0.501 1.00 0.00 C ATOM 810 O MET A 49 -43.003 1.483 0.834 1.00 0.00 O ATOM 811 CB MET A 49 -40.642 3.314 1.947 1.00 0.00 C ATOM 812 CG MET A 49 -39.962 3.409 3.314 1.00 0.00 C ATOM 813 SD MET A 49 -40.883 2.789 4.744 1.00 0.00 S ATOM 814 CE MET A 49 -41.090 4.375 5.590 1.00 0.00 C ATOM 0 H MET A 49 -38.783 2.146 0.784 1.00 0.00 H new ATOM 0 HA MET A 49 -41.005 1.214 2.403 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.068 3.865 1.202 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.632 3.768 1.987 1.00 0.00 H new ATOM 0 HG2 MET A 49 -39.018 2.867 3.260 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.718 4.455 3.498 1.00 0.00 H new ATOM 0 HE1 MET A 49 -41.644 4.224 6.517 1.00 0.00 H new ATOM 0 HE2 MET A 49 -40.111 4.797 5.817 1.00 0.00 H new ATOM 0 HE3 MET A 49 -41.640 5.061 4.947 1.00 0.00 H new ATOM 824 N LYS A 50 -41.482 1.800 -0.746 1.00 0.00 N ATOM 825 CA LYS A 50 -42.500 1.668 -1.818 1.00 0.00 C ATOM 826 C LYS A 50 -43.189 0.310 -1.748 1.00 0.00 C ATOM 827 O LYS A 50 -44.357 0.185 -2.059 1.00 0.00 O ATOM 828 CB LYS A 50 -41.794 1.792 -3.176 1.00 0.00 C ATOM 829 CG LYS A 50 -42.807 1.522 -4.291 1.00 0.00 C ATOM 830 CD LYS A 50 -42.322 2.185 -5.585 1.00 0.00 C ATOM 831 CE LYS A 50 -40.963 1.600 -5.977 1.00 0.00 C ATOM 832 NZ LYS A 50 -40.859 1.473 -7.458 1.00 0.00 N ATOM 0 H LYS A 50 -40.528 1.974 -1.063 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.251 2.448 -1.692 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.367 2.789 -3.289 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -40.969 1.083 -3.237 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -42.924 0.449 -4.440 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.785 1.914 -4.012 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -43.045 2.021 -6.384 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -42.240 3.263 -5.446 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -40.163 2.240 -5.604 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -40.833 0.623 -5.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -39.931 1.075 -7.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -41.611 0.844 -7.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -40.962 2.411 -7.895 1.00 0.00 H new ATOM 846 N SER A 51 -42.451 -0.686 -1.337 1.00 0.00 N ATOM 847 CA SER A 51 -43.046 -2.042 -1.239 1.00 0.00 C ATOM 848 C SER A 51 -44.196 -2.058 -0.239 1.00 0.00 C ATOM 849 O SER A 51 -44.227 -1.275 0.688 1.00 0.00 O ATOM 850 CB SER A 51 -41.959 -3.012 -0.757 1.00 0.00 C ATOM 851 OG SER A 51 -42.634 -4.256 -0.634 1.00 0.00 O ATOM 0 H SER A 51 -41.470 -0.617 -1.068 1.00 0.00 H new ATOM 0 HA SER A 51 -43.429 -2.335 -2.216 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.136 -3.074 -1.469 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.534 -2.693 0.195 1.00 0.00 H new ATOM 0 HG SER A 51 -42.004 -4.941 -0.328 1.00 0.00 H new ATOM 857 N LYS A 52 -45.124 -2.953 -0.447 1.00 0.00 N ATOM 858 CA LYS A 52 -46.279 -3.036 0.481 1.00 0.00 C ATOM 859 C LYS A 52 -45.874 -3.710 1.788 1.00 0.00 C ATOM 860 O LYS A 52 -46.713 -4.069 2.590 1.00 0.00 O ATOM 861 CB LYS A 52 -47.378 -3.873 -0.187 1.00 0.00 C ATOM 862 CG LYS A 52 -48.737 -3.477 0.396 1.00 0.00 C ATOM 863 CD LYS A 52 -49.743 -4.599 0.133 1.00 0.00 C ATOM 864 CE LYS A 52 -51.146 -3.999 0.020 1.00 0.00 C ATOM 865 NZ LYS A 52 -51.268 -3.184 -1.221 1.00 0.00 N ATOM 0 H LYS A 52 -45.129 -3.624 -1.215 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.633 -2.029 0.701 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -47.370 -3.711 -1.265 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -47.194 -4.935 -0.023 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -48.648 -3.296 1.467 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -49.084 -2.548 -0.057 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -49.485 -5.127 -0.785 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -49.711 -5.330 0.941 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -51.889 -4.796 0.013 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -51.353 -3.378 0.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -52.268 -3.125 -1.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -50.901 -2.227 -1.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -50.720 -3.630 -1.984 1.00 0.00 H new ATOM 879 N ALA A 53 -44.594 -3.870 1.977 1.00 0.00 N ATOM 880 CA ALA A 53 -44.118 -4.518 3.225 1.00 0.00 C ATOM 881 C ALA A 53 -44.800 -3.911 4.445 1.00 0.00 C ATOM 882 O ALA A 53 -45.656 -4.526 5.050 1.00 0.00 O ATOM 883 CB ALA A 53 -42.604 -4.291 3.341 1.00 0.00 C ATOM 0 H ALA A 53 -43.864 -3.582 1.326 1.00 0.00 H new ATOM 0 HA ALA A 53 -44.354 -5.581 3.187 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.235 -4.760 4.253 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -42.103 -4.730 2.478 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.398 -3.221 3.374 1.00 0.00 H new ATOM 889 N HIS A 54 -44.410 -2.713 4.787 1.00 0.00 N ATOM 890 CA HIS A 54 -45.022 -2.057 5.957 1.00 0.00 C ATOM 891 C HIS A 54 -44.939 -0.542 5.849 1.00 0.00 C ATOM 892 O HIS A 54 -43.960 0.061 6.239 1.00 0.00 O ATOM 893 CB HIS A 54 -44.266 -2.505 7.204 1.00 0.00 C ATOM 894 CG HIS A 54 -42.810 -2.821 6.846 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.373 -3.982 6.543 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.687 -1.996 6.838 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.111 -3.963 6.358 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.633 -2.759 6.525 1.00 0.00 N ATOM 0 H HIS A 54 -43.696 -2.169 4.303 1.00 0.00 H new ATOM 0 HA HIS A 54 -46.074 -2.338 6.008 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.302 -1.723 7.962 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.744 -3.386 7.633 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.956 -4.815 6.460 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.670 -0.936 7.046 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.517 -4.827 6.098 1.00 0.00 H new ATOM 906 N SER A 55 -45.973 0.043 5.320 1.00 0.00 N ATOM 907 CA SER A 55 -45.985 1.516 5.174 1.00 0.00 C ATOM 908 C SER A 55 -47.415 2.026 5.048 1.00 0.00 C ATOM 909 O SER A 55 -47.965 2.080 3.966 1.00 0.00 O ATOM 910 CB SER A 55 -45.212 1.885 3.900 1.00 0.00 C ATOM 911 OG SER A 55 -45.749 1.024 2.906 1.00 0.00 O ATOM 0 H SER A 55 -46.808 -0.437 4.984 1.00 0.00 H new ATOM 0 HA SER A 55 -45.524 1.969 6.052 1.00 0.00 H new ATOM 0 HB2 SER A 55 -45.354 2.933 3.638 1.00 0.00 H new ATOM 0 HB3 SER A 55 -44.140 1.730 4.025 1.00 0.00 H new ATOM 0 HG SER A 55 -46.728 1.069 2.929 1.00 0.00 H new