USER MOD reduce.3.24.130724 H: found=0, std=0, add=508, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 503 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 18 THR OG1 : rot -105:sc= 0.12 USER MOD Set 1.2: A 20 THR OG1 : rot 180:sc= 0.12 USER MOD Set 2.1: A 13 CYS SG : rot 169:sc= -1.05! USER MOD Set 2.2: A 15 ASN : amide:sc= 0.766 K(o=-16,f=-22) USER MOD Set 2.3: A 16 CYS SG : rot -33:sc= -6.64! USER MOD Set 2.4: A 34 CYS SG : rot -137:sc= -3.29! USER MOD Set 2.5: A 37 CYS SG : rot 75:sc= -6.03! USER MOD Set 3.1: A 1 SER OG : rot 160:sc= 0.307 USER MOD Set 3.2: A 22 THR OG1 : rot -180:sc= 0.331 USER MOD Single : A 1 SER N :NH3+ 149:sc= 0.0622 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= 0.778 K(o=0.78,f=-5.2!) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot -140:sc= -0.0962 USER MOD Single : A 21 THR OG1 : rot -119:sc= 0.346 USER MOD Single : A 27 ASN : amide:sc= -2.01! C(o=-2!,f=-11!) USER MOD Single : A 35 ASN : amide:sc= -0.348 K(o=-0.35,f=-2.8) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl -157:sc= -0.0781 (180deg=-0.595) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 MET CE :methyl -164:sc= -0.0704 (180deg=-0.391) USER MOD Single : A 54 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0119) USER MOD Single : A 58 GLN : amide:sc= -0.2 X(o=-0.2,f=-0.35) USER MOD Single : A 59 THR OG1 : rot 37:sc= 0.223 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0134) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -9.376 10.704 -12.462 1.00 3.12 N ATOM 2 CA SER A 1 -9.082 10.996 -11.043 1.00 32.25 C ATOM 3 C SER A 1 -8.646 12.466 -10.881 1.00 14.34 C ATOM 4 O SER A 1 -8.121 13.072 -11.826 1.00 11.25 O ATOM 5 CB SER A 1 -7.982 10.041 -10.540 1.00 34.40 C ATOM 6 OG SER A 1 -8.358 8.688 -10.747 1.00 5.41 O ATOM 0 H1 SER A 1 -9.156 9.708 -12.664 1.00 3.12 H new ATOM 0 H2 SER A 1 -10.383 10.881 -12.651 1.00 3.12 H new ATOM 0 H3 SER A 1 -8.796 11.317 -13.070 1.00 3.12 H new ATOM 0 HA SER A 1 -9.982 10.842 -10.447 1.00 32.25 H new ATOM 0 HB2 SER A 1 -7.048 10.248 -11.062 1.00 34.40 H new ATOM 0 HB3 SER A 1 -7.800 10.215 -9.479 1.00 34.40 H new ATOM 0 HG SER A 1 -7.559 8.120 -10.731 1.00 5.41 H new ATOM 14 N HIS A 2 -8.868 13.031 -9.681 1.00 61.42 N ATOM 15 CA HIS A 2 -8.500 14.423 -9.356 1.00 22.35 C ATOM 16 C HIS A 2 -8.204 14.534 -7.846 1.00 10.44 C ATOM 17 O HIS A 2 -8.702 13.727 -7.061 1.00 24.23 O ATOM 18 CB HIS A 2 -9.640 15.396 -9.776 1.00 63.11 C ATOM 19 CG HIS A 2 -9.241 16.856 -9.765 1.00 63.51 C ATOM 20 ND1 HIS A 2 -9.353 17.629 -8.633 1.00 72.00 N ATOM 21 CD2 HIS A 2 -8.720 17.617 -10.759 1.00 75.11 C ATOM 22 CE1 HIS A 2 -8.903 18.827 -8.962 1.00 55.33 C ATOM 23 NE2 HIS A 2 -8.510 18.862 -10.238 1.00 41.10 N ATOM 0 H HIS A 2 -9.309 12.535 -8.906 1.00 61.42 H new ATOM 0 HA HIS A 2 -7.604 14.702 -9.910 1.00 22.35 H new ATOM 0 HB2 HIS A 2 -9.979 15.131 -10.777 1.00 63.11 H new ATOM 0 HB3 HIS A 2 -10.488 15.257 -9.105 1.00 63.11 H new ATOM 0 HD2 HIS A 2 -8.511 17.299 -11.770 1.00 75.11 H new ATOM 0 HE1 HIS A 2 -8.859 19.669 -8.287 1.00 55.33 H new ATOM 0 HE2 HIS A 2 -8.125 19.668 -10.731 1.00 41.10 H new ATOM 31 N MET A 3 -7.410 15.552 -7.452 1.00 15.32 N ATOM 32 CA MET A 3 -6.965 15.737 -6.050 1.00 35.41 C ATOM 33 C MET A 3 -8.142 16.166 -5.147 1.00 2.13 C ATOM 34 O MET A 3 -8.198 15.797 -3.971 1.00 13.41 O ATOM 35 CB MET A 3 -5.793 16.762 -5.988 1.00 1.24 C ATOM 36 CG MET A 3 -5.081 16.850 -4.627 1.00 20.03 C ATOM 37 SD MET A 3 -3.587 17.866 -4.678 1.00 10.12 S ATOM 38 CE MET A 3 -2.967 17.670 -3.003 1.00 42.35 C ATOM 0 H MET A 3 -7.060 16.266 -8.091 1.00 15.32 H new ATOM 0 HA MET A 3 -6.600 14.782 -5.672 1.00 35.41 H new ATOM 0 HB2 MET A 3 -5.059 16.499 -6.749 1.00 1.24 H new ATOM 0 HB3 MET A 3 -6.179 17.749 -6.244 1.00 1.24 H new ATOM 0 HG2 MET A 3 -5.769 17.262 -3.889 1.00 20.03 H new ATOM 0 HG3 MET A 3 -4.820 15.846 -4.294 1.00 20.03 H new ATOM 0 HE1 MET A 3 -2.047 18.242 -2.886 1.00 42.35 H new ATOM 0 HE2 MET A 3 -3.712 18.033 -2.295 1.00 42.35 H new ATOM 0 HE3 MET A 3 -2.766 16.616 -2.810 1.00 42.35 H new ATOM 48 N SER A 4 -9.086 16.926 -5.721 1.00 53.32 N ATOM 49 CA SER A 4 -10.349 17.264 -5.055 1.00 71.45 C ATOM 50 C SER A 4 -11.255 16.013 -5.074 1.00 41.10 C ATOM 51 O SER A 4 -11.982 15.767 -6.048 1.00 31.12 O ATOM 52 CB SER A 4 -11.037 18.468 -5.742 1.00 3.42 C ATOM 53 OG SER A 4 -12.266 18.798 -5.111 1.00 53.23 O ATOM 0 H SER A 4 -8.995 17.322 -6.657 1.00 53.32 H new ATOM 0 HA SER A 4 -10.156 17.561 -4.024 1.00 71.45 H new ATOM 0 HB2 SER A 4 -10.371 19.331 -5.717 1.00 3.42 H new ATOM 0 HB3 SER A 4 -11.217 18.235 -6.791 1.00 3.42 H new ATOM 0 HG SER A 4 -12.673 19.563 -5.568 1.00 53.23 H new ATOM 59 N ALA A 5 -11.129 15.192 -4.020 1.00 73.10 N ATOM 60 CA ALA A 5 -11.872 13.933 -3.871 1.00 23.01 C ATOM 61 C ALA A 5 -13.331 14.199 -3.468 1.00 43.24 C ATOM 62 O ALA A 5 -14.248 13.623 -4.061 1.00 72.21 O ATOM 63 CB ALA A 5 -11.172 13.025 -2.835 1.00 43.22 C ATOM 0 H ALA A 5 -10.502 15.386 -3.240 1.00 73.10 H new ATOM 0 HA ALA A 5 -11.883 13.421 -4.833 1.00 23.01 H new ATOM 0 HB1 ALA A 5 -11.730 12.094 -2.731 1.00 43.22 H new ATOM 0 HB2 ALA A 5 -10.158 12.805 -3.170 1.00 43.22 H new ATOM 0 HB3 ALA A 5 -11.133 13.534 -1.872 1.00 43.22 H new ATOM 69 N SER A 6 -13.520 15.113 -2.483 1.00 1.03 N ATOM 70 CA SER A 6 -14.825 15.362 -1.827 1.00 74.43 C ATOM 71 C SER A 6 -15.395 14.037 -1.281 1.00 21.43 C ATOM 72 O SER A 6 -16.377 13.486 -1.792 1.00 51.41 O ATOM 73 CB SER A 6 -15.798 16.075 -2.799 1.00 4.44 C ATOM 74 OG SER A 6 -15.222 17.273 -3.297 1.00 41.03 O ATOM 0 H SER A 6 -12.768 15.699 -2.121 1.00 1.03 H new ATOM 0 HA SER A 6 -14.687 16.033 -0.979 1.00 74.43 H new ATOM 0 HB2 SER A 6 -16.043 15.411 -3.628 1.00 4.44 H new ATOM 0 HB3 SER A 6 -16.732 16.301 -2.285 1.00 4.44 H new ATOM 0 HG SER A 6 -15.851 17.708 -3.910 1.00 41.03 H new ATOM 80 N ARG A 7 -14.692 13.512 -0.271 1.00 21.35 N ATOM 81 CA ARG A 7 -14.869 12.132 0.223 1.00 1.30 C ATOM 82 C ARG A 7 -16.144 11.952 1.068 1.00 44.31 C ATOM 83 O ARG A 7 -16.818 12.919 1.436 1.00 73.14 O ATOM 84 CB ARG A 7 -13.580 11.675 0.994 1.00 65.23 C ATOM 85 CG ARG A 7 -13.052 12.610 2.131 1.00 62.41 C ATOM 86 CD ARG A 7 -13.625 12.321 3.534 1.00 12.13 C ATOM 87 NE ARG A 7 -14.991 12.818 3.714 1.00 61.43 N ATOM 88 CZ ARG A 7 -15.794 12.513 4.750 1.00 41.02 C ATOM 89 NH1 ARG A 7 -15.385 11.706 5.735 1.00 11.14 N ATOM 90 NH2 ARG A 7 -17.019 13.023 4.780 1.00 43.24 N ATOM 0 H ARG A 7 -13.976 14.034 0.235 1.00 21.35 H new ATOM 0 HA ARG A 7 -15.008 11.485 -0.643 1.00 1.30 H new ATOM 0 HB2 ARG A 7 -13.777 10.695 1.428 1.00 65.23 H new ATOM 0 HB3 ARG A 7 -12.780 11.546 0.265 1.00 65.23 H new ATOM 0 HG2 ARG A 7 -11.966 12.526 2.175 1.00 62.41 H new ATOM 0 HG3 ARG A 7 -13.281 13.642 1.867 1.00 62.41 H new ATOM 0 HD2 ARG A 7 -13.611 11.245 3.711 1.00 12.13 H new ATOM 0 HD3 ARG A 7 -12.978 12.776 4.284 1.00 12.13 H new ATOM 0 HE ARG A 7 -15.362 13.444 2.999 1.00 61.43 H new ATOM 0 HH11 ARG A 7 -14.446 11.307 5.711 1.00 11.14 H new ATOM 0 HH12 ARG A 7 -16.012 11.489 6.510 1.00 11.14 H new ATOM 0 HH21 ARG A 7 -17.336 13.634 4.027 1.00 43.24 H new ATOM 0 HH22 ARG A 7 -17.644 12.804 5.556 1.00 43.24 H new ATOM 104 N ARG A 8 -16.455 10.687 1.360 1.00 4.20 N ATOM 105 CA ARG A 8 -17.524 10.276 2.285 1.00 73.53 C ATOM 106 C ARG A 8 -16.954 9.221 3.247 1.00 41.31 C ATOM 107 O ARG A 8 -15.756 8.892 3.182 1.00 21.44 O ATOM 108 CB ARG A 8 -18.736 9.706 1.486 1.00 45.25 C ATOM 109 CG ARG A 8 -19.510 10.746 0.640 1.00 73.32 C ATOM 110 CD ARG A 8 -20.521 10.083 -0.319 1.00 24.25 C ATOM 111 NE ARG A 8 -19.845 9.212 -1.302 1.00 1.32 N ATOM 112 CZ ARG A 8 -20.404 8.168 -1.957 1.00 74.21 C ATOM 113 NH1 ARG A 8 -21.680 7.816 -1.754 1.00 12.20 N ATOM 114 NH2 ARG A 8 -19.663 7.500 -2.837 1.00 44.54 N ATOM 0 H ARG A 8 -15.959 9.895 0.950 1.00 4.20 H new ATOM 0 HA ARG A 8 -17.879 11.134 2.857 1.00 73.53 H new ATOM 0 HB2 ARG A 8 -18.377 8.917 0.825 1.00 45.25 H new ATOM 0 HB3 ARG A 8 -19.429 9.243 2.188 1.00 45.25 H new ATOM 0 HG2 ARG A 8 -20.037 11.431 1.304 1.00 73.32 H new ATOM 0 HG3 ARG A 8 -18.802 11.342 0.064 1.00 73.32 H new ATOM 0 HD2 ARG A 8 -21.238 9.497 0.255 1.00 24.25 H new ATOM 0 HD3 ARG A 8 -21.086 10.854 -0.843 1.00 24.25 H new ATOM 0 HE ARG A 8 -18.867 9.416 -1.506 1.00 1.32 H new ATOM 0 HH11 ARG A 8 -22.254 8.339 -1.093 1.00 12.20 H new ATOM 0 HH12 ARG A 8 -22.078 7.025 -2.260 1.00 12.20 H new ATOM 0 HH21 ARG A 8 -18.696 7.778 -3.005 1.00 44.54 H new ATOM 0 HH22 ARG A 8 -20.062 6.709 -3.343 1.00 44.54 H new ATOM 128 N VAL A 9 -17.802 8.708 4.150 1.00 15.33 N ATOM 129 CA VAL A 9 -17.417 7.646 5.086 1.00 1.11 C ATOM 130 C VAL A 9 -17.684 6.278 4.427 1.00 22.33 C ATOM 131 O VAL A 9 -18.835 5.953 4.123 1.00 43.30 O ATOM 132 CB VAL A 9 -18.207 7.766 6.448 1.00 13.33 C ATOM 133 CG1 VAL A 9 -17.775 6.665 7.446 1.00 45.41 C ATOM 134 CG2 VAL A 9 -18.045 9.181 7.060 1.00 11.13 C ATOM 0 H VAL A 9 -18.769 9.017 4.251 1.00 15.33 H new ATOM 0 HA VAL A 9 -16.356 7.745 5.316 1.00 1.11 H new ATOM 0 HB VAL A 9 -19.266 7.616 6.236 1.00 13.33 H new ATOM 0 HG11 VAL A 9 -18.337 6.774 8.374 1.00 45.41 H new ATOM 0 HG12 VAL A 9 -17.975 5.684 7.014 1.00 45.41 H new ATOM 0 HG13 VAL A 9 -16.709 6.760 7.654 1.00 45.41 H new ATOM 0 HG21 VAL A 9 -18.599 9.238 7.997 1.00 11.13 H new ATOM 0 HG22 VAL A 9 -16.990 9.377 7.249 1.00 11.13 H new ATOM 0 HG23 VAL A 9 -18.433 9.925 6.364 1.00 11.13 H new ATOM 144 N GLY A 10 -16.618 5.506 4.176 1.00 12.41 N ATOM 145 CA GLY A 10 -16.734 4.161 3.615 1.00 51.22 C ATOM 146 C GLY A 10 -15.534 3.324 4.015 1.00 62.11 C ATOM 147 O GLY A 10 -15.398 2.977 5.194 1.00 10.32 O ATOM 0 H GLY A 10 -15.657 5.798 4.356 1.00 12.41 H new ATOM 0 HA2 GLY A 10 -17.651 3.689 3.969 1.00 51.22 H new ATOM 0 HA3 GLY A 10 -16.803 4.216 2.529 1.00 51.22 H new ATOM 151 N LEU A 11 -14.660 3.011 3.047 1.00 34.24 N ATOM 152 CA LEU A 11 -13.360 2.382 3.300 1.00 10.04 C ATOM 153 C LEU A 11 -12.346 3.455 3.732 1.00 53.11 C ATOM 154 O LEU A 11 -12.456 4.624 3.354 1.00 41.45 O ATOM 155 CB LEU A 11 -12.844 1.653 2.017 1.00 3.31 C ATOM 156 CG LEU A 11 -13.684 0.443 1.512 1.00 32.24 C ATOM 157 CD1 LEU A 11 -13.098 -0.134 0.197 1.00 34.35 C ATOM 158 CD2 LEU A 11 -13.784 -0.638 2.602 1.00 31.24 C ATOM 0 H LEU A 11 -14.839 3.190 2.059 1.00 34.24 H new ATOM 0 HA LEU A 11 -13.475 1.645 4.095 1.00 10.04 H new ATOM 0 HB2 LEU A 11 -12.784 2.385 1.211 1.00 3.31 H new ATOM 0 HB3 LEU A 11 -11.829 1.306 2.209 1.00 3.31 H new ATOM 0 HG LEU A 11 -14.692 0.795 1.293 1.00 32.24 H new ATOM 0 HD11 LEU A 11 -13.705 -0.978 -0.132 1.00 34.35 H new ATOM 0 HD12 LEU A 11 -13.102 0.638 -0.573 1.00 34.35 H new ATOM 0 HD13 LEU A 11 -12.075 -0.468 0.370 1.00 34.35 H new ATOM 0 HD21 LEU A 11 -14.375 -1.476 2.231 1.00 31.24 H new ATOM 0 HD22 LEU A 11 -12.784 -0.986 2.862 1.00 31.24 H new ATOM 0 HD23 LEU A 11 -14.264 -0.219 3.487 1.00 31.24 H new ATOM 170 N SER A 12 -11.379 3.038 4.529 1.00 22.31 N ATOM 171 CA SER A 12 -10.236 3.857 4.920 1.00 11.54 C ATOM 172 C SER A 12 -8.960 3.036 4.638 1.00 24.44 C ATOM 173 O SER A 12 -9.009 1.794 4.681 1.00 23.50 O ATOM 174 CB SER A 12 -10.337 4.211 6.420 1.00 54.20 C ATOM 175 OG SER A 12 -11.568 4.859 6.752 1.00 23.53 O ATOM 0 H SER A 12 -11.362 2.102 4.933 1.00 22.31 H new ATOM 0 HA SER A 12 -10.213 4.790 4.358 1.00 11.54 H new ATOM 0 HB2 SER A 12 -10.239 3.301 7.011 1.00 54.20 H new ATOM 0 HB3 SER A 12 -9.505 4.859 6.693 1.00 54.20 H new ATOM 0 HG SER A 12 -11.583 5.060 7.711 1.00 23.53 H new ATOM 181 N CYS A 13 -7.846 3.728 4.304 1.00 65.11 N ATOM 182 CA CYS A 13 -6.514 3.111 4.131 1.00 72.03 C ATOM 183 C CYS A 13 -6.157 2.319 5.387 1.00 73.22 C ATOM 184 O CYS A 13 -6.112 2.880 6.479 1.00 51.35 O ATOM 185 CB CYS A 13 -5.473 4.227 3.854 1.00 53.50 C ATOM 186 SG CYS A 13 -3.750 3.661 3.552 1.00 54.43 S ATOM 0 H CYS A 13 -7.848 4.736 4.147 1.00 65.11 H new ATOM 0 HA CYS A 13 -6.518 2.424 3.285 1.00 72.03 H new ATOM 0 HB2 CYS A 13 -5.804 4.799 2.987 1.00 53.50 H new ATOM 0 HB3 CYS A 13 -5.467 4.910 4.703 1.00 53.50 H new ATOM 0 HG CYS A 13 -3.039 4.654 3.106 1.00 54.43 H new ATOM 191 N ALA A 14 -5.949 1.002 5.221 1.00 43.51 N ATOM 192 CA ALA A 14 -5.657 0.072 6.336 1.00 20.51 C ATOM 193 C ALA A 14 -4.388 0.468 7.128 1.00 30.55 C ATOM 194 O ALA A 14 -4.154 -0.051 8.227 1.00 75.51 O ATOM 195 CB ALA A 14 -5.521 -1.357 5.807 1.00 0.04 C ATOM 0 H ALA A 14 -5.978 0.547 4.309 1.00 43.51 H new ATOM 0 HA ALA A 14 -6.497 0.131 7.028 1.00 20.51 H new ATOM 0 HB1 ALA A 14 -5.306 -2.033 6.635 1.00 0.04 H new ATOM 0 HB2 ALA A 14 -6.452 -1.657 5.326 1.00 0.04 H new ATOM 0 HB3 ALA A 14 -4.708 -1.401 5.083 1.00 0.04 H new ATOM 201 N ASN A 15 -3.580 1.375 6.538 1.00 13.23 N ATOM 202 CA ASN A 15 -2.363 1.912 7.147 1.00 0.20 C ATOM 203 C ASN A 15 -2.628 3.342 7.682 1.00 20.13 C ATOM 204 O ASN A 15 -2.749 3.539 8.887 1.00 64.32 O ATOM 205 CB ASN A 15 -1.197 1.909 6.114 1.00 61.03 C ATOM 206 CG ASN A 15 0.144 2.350 6.698 1.00 12.22 C ATOM 207 OD1 ASN A 15 0.434 2.136 7.873 1.00 24.25 O ATOM 208 ND2 ASN A 15 0.970 2.960 5.878 1.00 43.23 N ATOM 0 H ASN A 15 -3.766 1.755 5.610 1.00 13.23 H new ATOM 0 HA ASN A 15 -2.072 1.279 7.986 1.00 0.20 H new ATOM 0 HB2 ASN A 15 -1.091 0.905 5.702 1.00 61.03 H new ATOM 0 HB3 ASN A 15 -1.456 2.568 5.285 1.00 61.03 H new ATOM 0 HD21 ASN A 15 1.882 3.271 6.211 1.00 43.23 H new ATOM 0 HD22 ASN A 15 0.699 3.122 4.908 1.00 43.23 H new ATOM 215 N CYS A 16 -2.770 4.336 6.766 1.00 73.23 N ATOM 216 CA CYS A 16 -2.769 5.783 7.126 1.00 3.13 C ATOM 217 C CYS A 16 -4.179 6.326 7.441 1.00 33.14 C ATOM 218 O CYS A 16 -4.314 7.497 7.825 1.00 32.02 O ATOM 219 CB CYS A 16 -2.117 6.584 5.974 1.00 3.44 C ATOM 220 SG CYS A 16 -2.908 6.359 4.349 1.00 0.03 S ATOM 0 H CYS A 16 -2.887 4.162 5.768 1.00 73.23 H new ATOM 0 HA CYS A 16 -2.191 5.901 8.043 1.00 3.13 H new ATOM 0 HB2 CYS A 16 -2.137 7.643 6.229 1.00 3.44 H new ATOM 0 HB3 CYS A 16 -1.069 6.295 5.896 1.00 3.44 H new ATOM 0 HG CYS A 16 -3.376 5.150 4.258 1.00 0.03 H new ATOM 225 N GLN A 17 -5.210 5.468 7.259 1.00 2.33 N ATOM 226 CA GLN A 17 -6.638 5.773 7.527 1.00 43.34 C ATOM 227 C GLN A 17 -7.233 6.872 6.618 1.00 15.52 C ATOM 228 O GLN A 17 -8.371 7.292 6.846 1.00 53.22 O ATOM 229 CB GLN A 17 -6.888 6.094 9.038 1.00 15.33 C ATOM 230 CG GLN A 17 -6.600 4.917 9.993 1.00 41.31 C ATOM 231 CD GLN A 17 -6.904 5.248 11.458 1.00 20.20 C ATOM 232 OE1 GLN A 17 -6.040 5.708 12.205 1.00 44.24 O ATOM 233 NE2 GLN A 17 -8.142 5.037 11.870 1.00 22.23 N ATOM 0 H GLN A 17 -5.069 4.519 6.913 1.00 2.33 H new ATOM 0 HA GLN A 17 -7.175 4.859 7.274 1.00 43.34 H new ATOM 0 HB2 GLN A 17 -6.265 6.941 9.325 1.00 15.33 H new ATOM 0 HB3 GLN A 17 -7.925 6.404 9.165 1.00 15.33 H new ATOM 0 HG2 GLN A 17 -7.195 4.056 9.690 1.00 41.31 H new ATOM 0 HG3 GLN A 17 -5.553 4.629 9.901 1.00 41.31 H new ATOM 0 HE21 GLN A 17 -8.835 4.655 11.227 1.00 22.23 H new ATOM 0 HE22 GLN A 17 -8.404 5.257 12.831 1.00 22.23 H new ATOM 242 N THR A 18 -6.496 7.315 5.577 1.00 73.52 N ATOM 243 CA THR A 18 -7.014 8.330 4.650 1.00 42.01 C ATOM 244 C THR A 18 -8.084 7.683 3.739 1.00 25.52 C ATOM 245 O THR A 18 -7.892 6.575 3.210 1.00 70.40 O ATOM 246 CB THR A 18 -5.894 9.042 3.800 1.00 61.45 C ATOM 247 OG1 THR A 18 -6.445 10.205 3.174 1.00 44.32 O ATOM 248 CG2 THR A 18 -5.287 8.146 2.706 1.00 14.43 C ATOM 0 H THR A 18 -5.554 6.988 5.363 1.00 73.52 H new ATOM 0 HA THR A 18 -7.462 9.123 5.249 1.00 42.01 H new ATOM 0 HB THR A 18 -5.093 9.295 4.495 1.00 61.45 H new ATOM 0 HG1 THR A 18 -6.588 10.027 2.221 1.00 44.32 H new ATOM 0 HG21 THR A 18 -4.524 8.702 2.162 1.00 14.43 H new ATOM 0 HG22 THR A 18 -4.836 7.266 3.165 1.00 14.43 H new ATOM 0 HG23 THR A 18 -6.070 7.834 2.015 1.00 14.43 H new ATOM 256 N THR A 19 -9.231 8.351 3.643 1.00 23.22 N ATOM 257 CA THR A 19 -10.365 7.910 2.812 1.00 33.11 C ATOM 258 C THR A 19 -10.251 8.480 1.384 1.00 13.52 C ATOM 259 O THR A 19 -10.929 8.007 0.472 1.00 15.15 O ATOM 260 CB THR A 19 -11.717 8.333 3.481 1.00 43.12 C ATOM 261 OG1 THR A 19 -11.669 9.736 3.802 1.00 13.45 O ATOM 262 CG2 THR A 19 -11.997 7.528 4.772 1.00 64.23 C ATOM 0 H THR A 19 -9.408 9.223 4.142 1.00 23.22 H new ATOM 0 HA THR A 19 -10.343 6.823 2.737 1.00 33.11 H new ATOM 0 HB THR A 19 -12.520 8.127 2.773 1.00 43.12 H new ATOM 0 HG1 THR A 19 -12.091 9.887 4.674 1.00 13.45 H new ATOM 0 HG21 THR A 19 -12.944 7.852 5.205 1.00 64.23 H new ATOM 0 HG22 THR A 19 -12.051 6.466 4.534 1.00 64.23 H new ATOM 0 HG23 THR A 19 -11.193 7.698 5.489 1.00 64.23 H new ATOM 270 N THR A 20 -9.374 9.492 1.211 1.00 0.25 N ATOM 271 CA THR A 20 -9.175 10.188 -0.069 1.00 31.14 C ATOM 272 C THR A 20 -8.230 9.398 -1.000 1.00 43.12 C ATOM 273 O THR A 20 -7.004 9.457 -0.862 1.00 21.00 O ATOM 274 CB THR A 20 -8.636 11.648 0.153 1.00 4.43 C ATOM 275 OG1 THR A 20 -7.477 11.640 1.001 1.00 21.23 O ATOM 276 CG2 THR A 20 -9.693 12.555 0.791 1.00 71.11 C ATOM 0 H THR A 20 -8.783 9.848 1.962 1.00 0.25 H new ATOM 0 HA THR A 20 -10.149 10.255 -0.554 1.00 31.14 H new ATOM 0 HB THR A 20 -8.379 12.037 -0.832 1.00 4.43 H new ATOM 0 HG1 THR A 20 -7.156 12.558 1.125 1.00 21.23 H new ATOM 0 HG21 THR A 20 -9.280 13.555 0.927 1.00 71.11 H new ATOM 0 HG22 THR A 20 -10.567 12.609 0.141 1.00 71.11 H new ATOM 0 HG23 THR A 20 -9.985 12.148 1.759 1.00 71.11 H new ATOM 284 N THR A 21 -8.844 8.606 -1.898 1.00 61.44 N ATOM 285 CA THR A 21 -8.170 7.918 -3.010 1.00 44.32 C ATOM 286 C THR A 21 -9.236 7.306 -3.934 1.00 50.33 C ATOM 287 O THR A 21 -10.274 6.823 -3.453 1.00 32.30 O ATOM 288 CB THR A 21 -7.174 6.804 -2.521 1.00 13.01 C ATOM 289 OG1 THR A 21 -6.497 6.189 -3.634 1.00 63.22 O ATOM 290 CG2 THR A 21 -7.872 5.725 -1.681 1.00 25.11 C ATOM 0 H THR A 21 -9.847 8.423 -1.868 1.00 61.44 H new ATOM 0 HA THR A 21 -7.573 8.655 -3.547 1.00 44.32 H new ATOM 0 HB THR A 21 -6.442 7.303 -1.886 1.00 13.01 H new ATOM 0 HG1 THR A 21 -6.703 5.231 -3.654 1.00 63.22 H new ATOM 0 HG21 THR A 21 -7.142 4.979 -1.367 1.00 25.11 H new ATOM 0 HG22 THR A 21 -8.323 6.184 -0.801 1.00 25.11 H new ATOM 0 HG23 THR A 21 -8.648 5.245 -2.277 1.00 25.11 H new ATOM 298 N THR A 22 -8.999 7.346 -5.250 1.00 42.15 N ATOM 299 CA THR A 22 -9.884 6.702 -6.233 1.00 53.14 C ATOM 300 C THR A 22 -9.590 5.195 -6.287 1.00 33.21 C ATOM 301 O THR A 22 -10.498 4.364 -6.151 1.00 42.42 O ATOM 302 CB THR A 22 -9.703 7.346 -7.646 1.00 13.44 C ATOM 303 OG1 THR A 22 -8.300 7.440 -7.954 1.00 50.54 O ATOM 304 CG2 THR A 22 -10.344 8.743 -7.728 1.00 55.04 C ATOM 0 H THR A 22 -8.196 7.821 -5.663 1.00 42.15 H new ATOM 0 HA THR A 22 -10.919 6.851 -5.925 1.00 53.14 H new ATOM 0 HB THR A 22 -10.207 6.707 -8.371 1.00 13.44 H new ATOM 0 HG1 THR A 22 -8.186 7.847 -8.838 1.00 50.54 H new ATOM 0 HG21 THR A 22 -10.195 9.154 -8.727 1.00 55.04 H new ATOM 0 HG22 THR A 22 -11.412 8.666 -7.523 1.00 55.04 H new ATOM 0 HG23 THR A 22 -9.880 9.400 -6.992 1.00 55.04 H new ATOM 312 N LEU A 23 -8.305 4.860 -6.461 1.00 30.11 N ATOM 313 CA LEU A 23 -7.848 3.471 -6.536 1.00 22.02 C ATOM 314 C LEU A 23 -7.556 2.943 -5.124 1.00 52.21 C ATOM 315 O LEU A 23 -6.520 3.267 -4.524 1.00 42.35 O ATOM 316 CB LEU A 23 -6.599 3.356 -7.460 1.00 55.43 C ATOM 317 CG LEU A 23 -6.085 1.905 -7.749 1.00 23.35 C ATOM 318 CD1 LEU A 23 -7.178 1.038 -8.406 1.00 52.31 C ATOM 319 CD2 LEU A 23 -4.800 1.936 -8.610 1.00 44.42 C ATOM 0 H LEU A 23 -7.555 5.545 -6.553 1.00 30.11 H new ATOM 0 HA LEU A 23 -8.635 2.856 -6.973 1.00 22.02 H new ATOM 0 HB2 LEU A 23 -6.832 3.833 -8.412 1.00 55.43 H new ATOM 0 HB3 LEU A 23 -5.786 3.924 -7.009 1.00 55.43 H new ATOM 0 HG LEU A 23 -5.838 1.444 -6.793 1.00 23.35 H new ATOM 0 HD11 LEU A 23 -6.786 0.038 -8.592 1.00 52.31 H new ATOM 0 HD12 LEU A 23 -8.039 0.972 -7.741 1.00 52.31 H new ATOM 0 HD13 LEU A 23 -7.482 1.490 -9.350 1.00 52.31 H new ATOM 0 HD21 LEU A 23 -4.463 0.917 -8.797 1.00 44.42 H new ATOM 0 HD22 LEU A 23 -5.010 2.429 -9.559 1.00 44.42 H new ATOM 0 HD23 LEU A 23 -4.021 2.485 -8.081 1.00 44.42 H new ATOM 331 N TRP A 24 -8.525 2.189 -4.575 1.00 4.11 N ATOM 332 CA TRP A 24 -8.323 1.380 -3.368 1.00 31.35 C ATOM 333 C TRP A 24 -7.481 0.164 -3.748 1.00 63.14 C ATOM 334 O TRP A 24 -7.999 -0.830 -4.271 1.00 25.10 O ATOM 335 CB TRP A 24 -9.674 0.956 -2.725 1.00 12.45 C ATOM 336 CG TRP A 24 -10.380 2.101 -2.043 1.00 73.14 C ATOM 337 CD1 TRP A 24 -11.528 2.727 -2.433 1.00 40.51 C ATOM 338 CD2 TRP A 24 -9.943 2.768 -0.849 1.00 60.54 C ATOM 339 NE1 TRP A 24 -11.836 3.739 -1.556 1.00 32.45 N ATOM 340 CE2 TRP A 24 -10.873 3.788 -0.575 1.00 62.41 C ATOM 341 CE3 TRP A 24 -8.839 2.601 0.008 1.00 32.10 C ATOM 342 CZ2 TRP A 24 -10.736 4.633 0.528 1.00 35.54 C ATOM 343 CZ3 TRP A 24 -8.714 3.438 1.093 1.00 51.42 C ATOM 344 CH2 TRP A 24 -9.653 4.445 1.342 1.00 21.10 C ATOM 0 H TRP A 24 -9.468 2.126 -4.958 1.00 4.11 H new ATOM 0 HA TRP A 24 -7.802 1.972 -2.615 1.00 31.35 H new ATOM 0 HB2 TRP A 24 -10.324 0.541 -3.496 1.00 12.45 H new ATOM 0 HB3 TRP A 24 -9.493 0.163 -2.000 1.00 12.45 H new ATOM 0 HD1 TRP A 24 -12.110 2.465 -3.304 1.00 40.51 H new ATOM 0 HE1 TRP A 24 -12.647 4.354 -1.622 1.00 32.45 H new ATOM 0 HE3 TRP A 24 -8.105 1.832 -0.182 1.00 32.10 H new ATOM 0 HZ2 TRP A 24 -11.460 5.408 0.731 1.00 35.54 H new ATOM 0 HZ3 TRP A 24 -7.877 3.316 1.764 1.00 51.42 H new ATOM 0 HH2 TRP A 24 -9.519 5.090 2.198 1.00 21.10 H new ATOM 355 N ARG A 25 -6.172 0.285 -3.536 1.00 53.50 N ATOM 356 CA ARG A 25 -5.202 -0.761 -3.875 1.00 73.43 C ATOM 357 C ARG A 25 -5.214 -1.859 -2.806 1.00 33.21 C ATOM 358 O ARG A 25 -5.865 -1.724 -1.766 1.00 22.45 O ATOM 359 CB ARG A 25 -3.784 -0.153 -4.000 1.00 22.13 C ATOM 360 CG ARG A 25 -3.703 1.054 -4.953 1.00 50.35 C ATOM 361 CD ARG A 25 -2.268 1.506 -5.218 1.00 51.33 C ATOM 362 NE ARG A 25 -1.483 0.487 -5.940 1.00 51.13 N ATOM 363 CZ ARG A 25 -0.750 0.720 -7.036 1.00 24.51 C ATOM 364 NH1 ARG A 25 -0.679 1.945 -7.564 1.00 24.22 N ATOM 365 NH2 ARG A 25 -0.106 -0.282 -7.609 1.00 52.43 N ATOM 0 H ARG A 25 -5.749 1.116 -3.122 1.00 53.50 H new ATOM 0 HA ARG A 25 -5.481 -1.201 -4.833 1.00 73.43 H new ATOM 0 HB2 ARG A 25 -3.443 0.154 -3.011 1.00 22.13 H new ATOM 0 HB3 ARG A 25 -3.098 -0.925 -4.349 1.00 22.13 H new ATOM 0 HG2 ARG A 25 -4.178 0.796 -5.899 1.00 50.35 H new ATOM 0 HG3 ARG A 25 -4.268 1.884 -4.529 1.00 50.35 H new ATOM 0 HD2 ARG A 25 -2.282 2.429 -5.798 1.00 51.33 H new ATOM 0 HD3 ARG A 25 -1.780 1.733 -4.270 1.00 51.33 H new ATOM 0 HE ARG A 25 -1.500 -0.466 -5.577 1.00 51.13 H new ATOM 0 HH11 ARG A 25 -1.187 2.717 -7.132 1.00 24.22 H new ATOM 0 HH12 ARG A 25 -0.117 2.109 -8.399 1.00 24.22 H new ATOM 0 HH21 ARG A 25 -0.170 -1.221 -7.216 1.00 52.43 H new ATOM 0 HH22 ARG A 25 0.455 -0.116 -8.444 1.00 52.43 H new ATOM 379 N ARG A 26 -4.508 -2.959 -3.078 1.00 72.04 N ATOM 380 CA ARG A 26 -4.253 -4.006 -2.086 1.00 33.43 C ATOM 381 C ARG A 26 -2.775 -3.975 -1.729 1.00 0.20 C ATOM 382 O ARG A 26 -1.914 -3.900 -2.621 1.00 25.52 O ATOM 383 CB ARG A 26 -4.661 -5.406 -2.632 1.00 2.40 C ATOM 384 CG ARG A 26 -6.158 -5.541 -2.990 1.00 63.21 C ATOM 385 CD ARG A 26 -7.092 -5.174 -1.822 1.00 20.21 C ATOM 386 NE ARG A 26 -8.503 -5.330 -2.186 1.00 3.50 N ATOM 387 CZ ARG A 26 -9.286 -4.364 -2.669 1.00 41.42 C ATOM 388 NH1 ARG A 26 -8.823 -3.121 -2.856 1.00 43.04 N ATOM 389 NH2 ARG A 26 -10.533 -4.653 -2.961 1.00 1.13 N ATOM 0 H ARG A 26 -4.097 -3.149 -3.992 1.00 72.04 H new ATOM 0 HA ARG A 26 -4.854 -3.822 -1.196 1.00 33.43 H new ATOM 0 HB2 ARG A 26 -4.067 -5.623 -3.520 1.00 2.40 H new ATOM 0 HB3 ARG A 26 -4.409 -6.161 -1.887 1.00 2.40 H new ATOM 0 HG2 ARG A 26 -6.381 -4.899 -3.842 1.00 63.21 H new ATOM 0 HG3 ARG A 26 -6.360 -6.566 -3.301 1.00 63.21 H new ATOM 0 HD2 ARG A 26 -6.866 -5.806 -0.963 1.00 20.21 H new ATOM 0 HD3 ARG A 26 -6.907 -4.144 -1.518 1.00 20.21 H new ATOM 0 HE ARG A 26 -8.920 -6.252 -2.060 1.00 3.50 H new ATOM 0 HH11 ARG A 26 -7.854 -2.898 -2.628 1.00 43.04 H new ATOM 0 HH12 ARG A 26 -9.439 -2.398 -3.227 1.00 43.04 H new ATOM 0 HH21 ARG A 26 -10.884 -5.600 -2.817 1.00 1.13 H new ATOM 0 HH22 ARG A 26 -11.151 -3.931 -3.332 1.00 1.13 H new ATOM 403 N ASN A 27 -2.487 -3.996 -0.423 1.00 5.31 N ATOM 404 CA ASN A 27 -1.119 -4.161 0.079 1.00 53.20 C ATOM 405 C ASN A 27 -0.689 -5.635 -0.082 1.00 74.45 C ATOM 406 O ASN A 27 -1.479 -6.476 -0.555 1.00 60.25 O ATOM 407 CB ASN A 27 -1.014 -3.665 1.560 1.00 21.43 C ATOM 408 CG ASN A 27 -1.942 -4.356 2.562 1.00 73.24 C ATOM 409 OD1 ASN A 27 -2.370 -5.476 2.367 1.00 2.34 O ATOM 410 ND2 ASN A 27 -2.227 -3.691 3.669 1.00 65.01 N ATOM 0 H ASN A 27 -3.189 -3.900 0.310 1.00 5.31 H new ATOM 0 HA ASN A 27 -0.433 -3.547 -0.505 1.00 53.20 H new ATOM 0 HB2 ASN A 27 0.015 -3.797 1.895 1.00 21.43 H new ATOM 0 HB3 ASN A 27 -1.221 -2.595 1.580 1.00 21.43 H new ATOM 0 HD21 ASN A 27 -2.818 -4.118 4.382 1.00 65.01 H new ATOM 0 HD22 ASN A 27 -1.855 -2.752 3.810 1.00 65.01 H new ATOM 417 N ALA A 28 0.552 -5.950 0.337 1.00 3.12 N ATOM 418 CA ALA A 28 1.151 -7.299 0.183 1.00 73.34 C ATOM 419 C ALA A 28 0.360 -8.401 0.927 1.00 64.15 C ATOM 420 O ALA A 28 0.578 -9.592 0.683 1.00 11.30 O ATOM 421 CB ALA A 28 2.610 -7.281 0.665 1.00 64.02 C ATOM 0 H ALA A 28 1.171 -5.279 0.792 1.00 3.12 H new ATOM 0 HA ALA A 28 1.110 -7.545 -0.878 1.00 73.34 H new ATOM 0 HB1 ALA A 28 3.044 -8.274 0.549 1.00 64.02 H new ATOM 0 HB2 ALA A 28 3.180 -6.565 0.073 1.00 64.02 H new ATOM 0 HB3 ALA A 28 2.643 -6.991 1.715 1.00 64.02 H new ATOM 427 N GLU A 29 -0.526 -7.991 1.852 1.00 2.22 N ATOM 428 CA GLU A 29 -1.429 -8.900 2.576 1.00 11.11 C ATOM 429 C GLU A 29 -2.704 -9.162 1.733 1.00 65.54 C ATOM 430 O GLU A 29 -3.045 -10.309 1.433 1.00 42.12 O ATOM 431 CB GLU A 29 -1.810 -8.271 3.950 1.00 43.32 C ATOM 432 CG GLU A 29 -0.596 -7.858 4.813 1.00 72.13 C ATOM 433 CD GLU A 29 -0.978 -7.027 6.046 1.00 12.25 C ATOM 434 OE1 GLU A 29 -1.515 -5.907 5.868 1.00 1.43 O ATOM 435 OE2 GLU A 29 -0.727 -7.469 7.185 1.00 23.10 O ATOM 0 H GLU A 29 -0.635 -7.013 2.119 1.00 2.22 H new ATOM 0 HA GLU A 29 -0.924 -9.850 2.748 1.00 11.11 H new ATOM 0 HB2 GLU A 29 -2.433 -7.394 3.776 1.00 43.32 H new ATOM 0 HB3 GLU A 29 -2.414 -8.985 4.510 1.00 43.32 H new ATOM 0 HG2 GLU A 29 -0.069 -8.755 5.138 1.00 72.13 H new ATOM 0 HG3 GLU A 29 0.099 -7.285 4.199 1.00 72.13 H new ATOM 442 N GLY A 30 -3.371 -8.060 1.335 1.00 54.14 N ATOM 443 CA GLY A 30 -4.670 -8.093 0.639 1.00 33.21 C ATOM 444 C GLY A 30 -5.676 -7.099 1.230 1.00 50.33 C ATOM 445 O GLY A 30 -6.864 -7.141 0.893 1.00 4.10 O ATOM 0 H GLY A 30 -3.019 -7.115 1.490 1.00 54.14 H new ATOM 0 HA2 GLY A 30 -4.519 -7.868 -0.417 1.00 33.21 H new ATOM 0 HA3 GLY A 30 -5.083 -9.100 0.695 1.00 33.21 H new ATOM 449 N GLU A 31 -5.190 -6.207 2.113 1.00 10.34 N ATOM 450 CA GLU A 31 -6.011 -5.166 2.772 1.00 2.04 C ATOM 451 C GLU A 31 -6.144 -3.900 1.875 1.00 42.44 C ATOM 452 O GLU A 31 -5.198 -3.567 1.132 1.00 60.20 O ATOM 453 CB GLU A 31 -5.392 -4.804 4.157 1.00 73.34 C ATOM 454 CG GLU A 31 -5.330 -5.983 5.157 1.00 54.12 C ATOM 455 CD GLU A 31 -6.716 -6.550 5.533 1.00 63.21 C ATOM 456 OE1 GLU A 31 -7.406 -5.950 6.386 1.00 1.22 O ATOM 457 OE2 GLU A 31 -7.133 -7.592 4.971 1.00 53.45 O ATOM 0 H GLU A 31 -4.210 -6.186 2.393 1.00 10.34 H new ATOM 0 HA GLU A 31 -7.015 -5.562 2.926 1.00 2.04 H new ATOM 0 HB2 GLU A 31 -4.383 -4.422 4.002 1.00 73.34 H new ATOM 0 HB3 GLU A 31 -5.974 -3.997 4.602 1.00 73.34 H new ATOM 0 HG2 GLU A 31 -4.725 -6.781 4.727 1.00 54.12 H new ATOM 0 HG3 GLU A 31 -4.824 -5.653 6.064 1.00 54.12 H new ATOM 464 N PRO A 32 -7.320 -3.174 1.922 1.00 22.34 N ATOM 465 CA PRO A 32 -7.545 -1.972 1.091 1.00 74.43 C ATOM 466 C PRO A 32 -6.751 -0.745 1.616 1.00 44.13 C ATOM 467 O PRO A 32 -7.091 -0.143 2.640 1.00 64.12 O ATOM 468 CB PRO A 32 -9.083 -1.765 1.170 1.00 74.31 C ATOM 469 CG PRO A 32 -9.469 -2.309 2.515 1.00 32.50 C ATOM 470 CD PRO A 32 -8.517 -3.470 2.779 1.00 54.30 C ATOM 0 HA PRO A 32 -7.193 -2.091 0.066 1.00 74.43 H new ATOM 0 HB2 PRO A 32 -9.347 -0.711 1.078 1.00 74.31 H new ATOM 0 HB3 PRO A 32 -9.596 -2.293 0.366 1.00 74.31 H new ATOM 0 HG2 PRO A 32 -9.378 -1.545 3.287 1.00 32.50 H new ATOM 0 HG3 PRO A 32 -10.506 -2.644 2.519 1.00 32.50 H new ATOM 0 HD2 PRO A 32 -8.246 -3.530 3.833 1.00 54.30 H new ATOM 0 HD3 PRO A 32 -8.971 -4.424 2.512 1.00 54.30 H new ATOM 478 N VAL A 33 -5.649 -0.421 0.925 1.00 75.30 N ATOM 479 CA VAL A 33 -4.827 0.768 1.212 1.00 41.32 C ATOM 480 C VAL A 33 -5.027 1.807 0.103 1.00 5.55 C ATOM 481 O VAL A 33 -5.451 1.468 -1.017 1.00 73.51 O ATOM 482 CB VAL A 33 -3.300 0.413 1.349 1.00 1.32 C ATOM 483 CG1 VAL A 33 -3.061 -0.476 2.592 1.00 34.00 C ATOM 484 CG2 VAL A 33 -2.766 -0.250 0.052 1.00 12.10 C ATOM 0 H VAL A 33 -5.299 -0.979 0.146 1.00 75.30 H new ATOM 0 HA VAL A 33 -5.152 1.176 2.169 1.00 41.32 H new ATOM 0 HB VAL A 33 -2.739 1.337 1.491 1.00 1.32 H new ATOM 0 HG11 VAL A 33 -2.000 -0.712 2.672 1.00 34.00 H new ATOM 0 HG12 VAL A 33 -3.383 0.056 3.487 1.00 34.00 H new ATOM 0 HG13 VAL A 33 -3.632 -1.399 2.494 1.00 34.00 H new ATOM 0 HG21 VAL A 33 -1.709 -0.486 0.173 1.00 12.10 H new ATOM 0 HG22 VAL A 33 -3.322 -1.167 -0.143 1.00 12.10 H new ATOM 0 HG23 VAL A 33 -2.892 0.436 -0.786 1.00 12.10 H new ATOM 494 N CYS A 34 -4.724 3.070 0.424 1.00 24.22 N ATOM 495 CA CYS A 34 -4.778 4.179 -0.541 1.00 73.24 C ATOM 496 C CYS A 34 -3.655 4.047 -1.580 1.00 23.30 C ATOM 497 O CYS A 34 -2.680 3.310 -1.373 1.00 74.21 O ATOM 498 CB CYS A 34 -4.661 5.518 0.207 1.00 70.21 C ATOM 499 SG CYS A 34 -3.140 5.665 1.202 1.00 51.44 S ATOM 0 H CYS A 34 -4.434 3.354 1.360 1.00 24.22 H new ATOM 0 HA CYS A 34 -5.732 4.144 -1.067 1.00 73.24 H new ATOM 0 HB2 CYS A 34 -4.693 6.333 -0.516 1.00 70.21 H new ATOM 0 HB3 CYS A 34 -5.526 5.637 0.860 1.00 70.21 H new ATOM 0 HG CYS A 34 -3.428 6.179 2.361 1.00 51.44 H new ATOM 504 N ASN A 35 -3.803 4.793 -2.702 1.00 44.24 N ATOM 505 CA ASN A 35 -2.817 4.800 -3.804 1.00 44.11 C ATOM 506 C ASN A 35 -1.470 5.389 -3.323 1.00 62.51 C ATOM 507 O ASN A 35 -0.415 4.918 -3.737 1.00 53.13 O ATOM 508 CB ASN A 35 -3.364 5.556 -5.057 1.00 55.11 C ATOM 509 CG ASN A 35 -2.462 5.410 -6.299 1.00 74.21 C ATOM 510 OD1 ASN A 35 -2.550 4.433 -7.054 1.00 63.41 O ATOM 511 ND2 ASN A 35 -1.598 6.386 -6.522 1.00 23.01 N ATOM 0 H ASN A 35 -4.605 5.402 -2.865 1.00 44.24 H new ATOM 0 HA ASN A 35 -2.642 3.768 -4.109 1.00 44.11 H new ATOM 0 HB2 ASN A 35 -4.360 5.180 -5.293 1.00 55.11 H new ATOM 0 HB3 ASN A 35 -3.471 6.614 -4.817 1.00 55.11 H new ATOM 0 HD21 ASN A 35 -0.982 6.346 -7.334 1.00 23.01 H new ATOM 0 HD22 ASN A 35 -1.548 7.179 -5.882 1.00 23.01 H new ATOM 518 N ALA A 36 -1.536 6.355 -2.382 1.00 5.33 N ATOM 519 CA ALA A 36 -0.348 6.988 -1.766 1.00 20.33 C ATOM 520 C ALA A 36 0.522 5.967 -0.985 1.00 52.51 C ATOM 521 O ALA A 36 1.756 6.069 -0.978 1.00 45.55 O ATOM 522 CB ALA A 36 -0.797 8.116 -0.826 1.00 3.44 C ATOM 0 H ALA A 36 -2.419 6.720 -2.026 1.00 5.33 H new ATOM 0 HA ALA A 36 0.267 7.392 -2.570 1.00 20.33 H new ATOM 0 HB1 ALA A 36 0.078 8.582 -0.373 1.00 3.44 H new ATOM 0 HB2 ALA A 36 -1.353 8.863 -1.393 1.00 3.44 H new ATOM 0 HB3 ALA A 36 -1.436 7.705 -0.044 1.00 3.44 H new ATOM 528 N CYS A 37 -0.146 4.985 -0.327 1.00 22.33 N ATOM 529 CA CYS A 37 0.535 3.906 0.434 1.00 34.05 C ATOM 530 C CYS A 37 0.967 2.762 -0.516 1.00 52.44 C ATOM 531 O CYS A 37 2.031 2.159 -0.322 1.00 12.24 O ATOM 532 CB CYS A 37 -0.384 3.352 1.570 1.00 2.32 C ATOM 533 SG CYS A 37 -0.866 4.589 2.828 1.00 42.02 S ATOM 0 H CYS A 37 -1.164 4.919 -0.309 1.00 22.33 H new ATOM 0 HA CYS A 37 1.425 4.332 0.897 1.00 34.05 H new ATOM 0 HB2 CYS A 37 -1.287 2.939 1.120 1.00 2.32 H new ATOM 0 HB3 CYS A 37 0.130 2.529 2.067 1.00 2.32 H new ATOM 0 HG CYS A 37 -1.775 5.377 2.335 1.00 42.02 H new ATOM 538 N GLY A 38 0.126 2.500 -1.544 1.00 52.12 N ATOM 539 CA GLY A 38 0.319 1.381 -2.488 1.00 62.33 C ATOM 540 C GLY A 38 1.523 1.570 -3.401 1.00 71.40 C ATOM 541 O GLY A 38 2.221 0.600 -3.725 1.00 22.32 O ATOM 0 H GLY A 38 -0.704 3.060 -1.740 1.00 52.12 H new ATOM 0 HA2 GLY A 38 0.439 0.455 -1.925 1.00 62.33 H new ATOM 0 HA3 GLY A 38 -0.578 1.269 -3.098 1.00 62.33 H new ATOM 545 N LEU A 39 1.756 2.837 -3.817 1.00 55.32 N ATOM 546 CA LEU A 39 2.943 3.223 -4.608 1.00 75.54 C ATOM 547 C LEU A 39 4.231 2.973 -3.804 1.00 54.30 C ATOM 548 O LEU A 39 5.182 2.399 -4.323 1.00 74.41 O ATOM 549 CB LEU A 39 2.875 4.720 -5.051 1.00 3.13 C ATOM 550 CG LEU A 39 1.745 5.089 -6.060 1.00 44.02 C ATOM 551 CD1 LEU A 39 1.782 6.591 -6.416 1.00 53.44 C ATOM 552 CD2 LEU A 39 1.833 4.213 -7.321 1.00 73.42 C ATOM 0 H LEU A 39 1.129 3.615 -3.614 1.00 55.32 H new ATOM 0 HA LEU A 39 2.954 2.604 -5.505 1.00 75.54 H new ATOM 0 HB2 LEU A 39 2.753 5.336 -4.160 1.00 3.13 H new ATOM 0 HB3 LEU A 39 3.833 4.989 -5.496 1.00 3.13 H new ATOM 0 HG LEU A 39 0.786 4.891 -5.580 1.00 44.02 H new ATOM 0 HD11 LEU A 39 0.982 6.818 -7.121 1.00 53.44 H new ATOM 0 HD12 LEU A 39 1.646 7.183 -5.511 1.00 53.44 H new ATOM 0 HD13 LEU A 39 2.744 6.834 -6.868 1.00 53.44 H new ATOM 0 HD21 LEU A 39 1.035 4.488 -8.011 1.00 73.42 H new ATOM 0 HD22 LEU A 39 2.799 4.366 -7.803 1.00 73.42 H new ATOM 0 HD23 LEU A 39 1.728 3.164 -7.044 1.00 73.42 H new ATOM 564 N TYR A 40 4.199 3.377 -2.519 1.00 74.43 N ATOM 565 CA TYR A 40 5.352 3.281 -1.605 1.00 10.44 C ATOM 566 C TYR A 40 5.743 1.803 -1.373 1.00 74.44 C ATOM 567 O TYR A 40 6.930 1.478 -1.272 1.00 2.33 O ATOM 568 CB TYR A 40 5.026 3.985 -0.253 1.00 11.00 C ATOM 569 CG TYR A 40 6.265 4.314 0.600 1.00 44.43 C ATOM 570 CD1 TYR A 40 6.850 3.369 1.450 1.00 11.50 C ATOM 571 CD2 TYR A 40 6.847 5.583 0.547 1.00 22.04 C ATOM 572 CE1 TYR A 40 7.965 3.683 2.206 1.00 43.52 C ATOM 573 CE2 TYR A 40 7.955 5.898 1.301 1.00 41.13 C ATOM 574 CZ TYR A 40 8.510 4.947 2.128 1.00 63.42 C ATOM 575 OH TYR A 40 9.621 5.268 2.881 1.00 25.40 O ATOM 0 H TYR A 40 3.369 3.781 -2.085 1.00 74.43 H new ATOM 0 HA TYR A 40 6.202 3.787 -2.063 1.00 10.44 H new ATOM 0 HB2 TYR A 40 4.484 4.908 -0.458 1.00 11.00 H new ATOM 0 HB3 TYR A 40 4.359 3.346 0.326 1.00 11.00 H new ATOM 0 HD1 TYR A 40 6.424 2.379 1.517 1.00 11.50 H new ATOM 0 HD2 TYR A 40 6.418 6.334 -0.100 1.00 22.04 H new ATOM 0 HE1 TYR A 40 8.407 2.941 2.855 1.00 43.52 H new ATOM 0 HE2 TYR A 40 8.387 6.886 1.244 1.00 41.13 H new ATOM 0 HH TYR A 40 9.877 6.198 2.707 1.00 25.40 H new ATOM 585 N MET A 41 4.720 0.927 -1.296 1.00 11.11 N ATOM 586 CA MET A 41 4.911 -0.525 -1.110 1.00 43.03 C ATOM 587 C MET A 41 5.427 -1.195 -2.401 1.00 23.24 C ATOM 588 O MET A 41 6.131 -2.202 -2.342 1.00 74.43 O ATOM 589 CB MET A 41 3.586 -1.177 -0.630 1.00 22.14 C ATOM 590 CG MET A 41 3.666 -2.699 -0.416 1.00 64.41 C ATOM 591 SD MET A 41 2.286 -3.348 0.540 1.00 60.20 S ATOM 592 CE MET A 41 2.625 -2.648 2.155 1.00 51.12 C ATOM 0 H MET A 41 3.741 1.206 -1.361 1.00 11.11 H new ATOM 0 HA MET A 41 5.671 -0.677 -0.344 1.00 43.03 H new ATOM 0 HB2 MET A 41 3.282 -0.707 0.305 1.00 22.14 H new ATOM 0 HB3 MET A 41 2.806 -0.966 -1.361 1.00 22.14 H new ATOM 0 HG2 MET A 41 3.695 -3.196 -1.386 1.00 64.41 H new ATOM 0 HG3 MET A 41 4.599 -2.940 0.093 1.00 64.41 H new ATOM 0 HE1 MET A 41 2.138 -3.250 2.922 1.00 51.12 H new ATOM 0 HE2 MET A 41 3.701 -2.640 2.329 1.00 51.12 H new ATOM 0 HE3 MET A 41 2.243 -1.628 2.197 1.00 51.12 H new ATOM 602 N LYS A 42 5.071 -0.631 -3.564 1.00 44.21 N ATOM 603 CA LYS A 42 5.587 -1.108 -4.869 1.00 52.55 C ATOM 604 C LYS A 42 7.077 -0.702 -5.033 1.00 1.43 C ATOM 605 O LYS A 42 7.870 -1.433 -5.634 1.00 12.10 O ATOM 606 CB LYS A 42 4.706 -0.550 -6.034 1.00 31.14 C ATOM 607 CG LYS A 42 5.055 -1.031 -7.477 1.00 24.40 C ATOM 608 CD LYS A 42 4.867 -2.568 -7.729 1.00 4.22 C ATOM 609 CE LYS A 42 6.140 -3.398 -7.456 1.00 23.05 C ATOM 610 NZ LYS A 42 5.929 -4.862 -7.650 1.00 21.10 N ATOM 0 H LYS A 42 4.427 0.157 -3.635 1.00 44.21 H new ATOM 0 HA LYS A 42 5.532 -2.196 -4.903 1.00 52.55 H new ATOM 0 HB2 LYS A 42 3.668 -0.814 -5.830 1.00 31.14 H new ATOM 0 HB3 LYS A 42 4.768 0.538 -6.015 1.00 31.14 H new ATOM 0 HG2 LYS A 42 4.434 -0.484 -8.186 1.00 24.40 H new ATOM 0 HG3 LYS A 42 6.091 -0.767 -7.691 1.00 24.40 H new ATOM 0 HD2 LYS A 42 4.060 -2.936 -7.095 1.00 4.22 H new ATOM 0 HD3 LYS A 42 4.556 -2.723 -8.762 1.00 4.22 H new ATOM 0 HE2 LYS A 42 6.937 -3.060 -8.118 1.00 23.05 H new ATOM 0 HE3 LYS A 42 6.475 -3.216 -6.435 1.00 23.05 H new ATOM 0 HZ1 LYS A 42 6.815 -5.370 -7.453 1.00 21.10 H new ATOM 0 HZ2 LYS A 42 5.188 -5.195 -7.001 1.00 21.10 H new ATOM 0 HZ3 LYS A 42 5.637 -5.044 -8.631 1.00 21.10 H new ATOM 624 N LEU A 43 7.444 0.450 -4.456 1.00 33.42 N ATOM 625 CA LEU A 43 8.809 0.987 -4.531 1.00 4.41 C ATOM 626 C LEU A 43 9.768 0.235 -3.581 1.00 32.15 C ATOM 627 O LEU A 43 10.803 -0.283 -4.014 1.00 53.14 O ATOM 628 CB LEU A 43 8.791 2.504 -4.186 1.00 32.24 C ATOM 629 CG LEU A 43 8.047 3.434 -5.195 1.00 35.30 C ATOM 630 CD1 LEU A 43 7.964 4.884 -4.665 1.00 55.31 C ATOM 631 CD2 LEU A 43 8.697 3.370 -6.595 1.00 75.03 C ATOM 0 H LEU A 43 6.802 1.037 -3.923 1.00 33.42 H new ATOM 0 HA LEU A 43 9.176 0.846 -5.548 1.00 4.41 H new ATOM 0 HB2 LEU A 43 8.332 2.626 -3.205 1.00 32.24 H new ATOM 0 HB3 LEU A 43 9.822 2.848 -4.100 1.00 32.24 H new ATOM 0 HG LEU A 43 7.025 3.070 -5.296 1.00 35.30 H new ATOM 0 HD11 LEU A 43 7.440 5.507 -5.390 1.00 55.31 H new ATOM 0 HD12 LEU A 43 7.423 4.895 -3.719 1.00 55.31 H new ATOM 0 HD13 LEU A 43 8.970 5.274 -4.512 1.00 55.31 H new ATOM 0 HD21 LEU A 43 8.158 4.028 -7.277 1.00 75.03 H new ATOM 0 HD22 LEU A 43 9.737 3.690 -6.528 1.00 75.03 H new ATOM 0 HD23 LEU A 43 8.656 2.347 -6.969 1.00 75.03 H new ATOM 643 N HIS A 44 9.406 0.172 -2.281 1.00 15.34 N ATOM 644 CA HIS A 44 10.338 -0.257 -1.202 1.00 61.05 C ATOM 645 C HIS A 44 9.901 -1.568 -0.523 1.00 74.12 C ATOM 646 O HIS A 44 10.607 -2.064 0.364 1.00 20.23 O ATOM 647 CB HIS A 44 10.489 0.887 -0.162 1.00 22.10 C ATOM 648 CG HIS A 44 10.959 2.193 -0.758 1.00 3.51 C ATOM 649 ND1 HIS A 44 12.139 2.307 -1.456 1.00 20.55 N ATOM 650 CD2 HIS A 44 10.374 3.418 -0.819 1.00 41.53 C ATOM 651 CE1 HIS A 44 12.265 3.535 -1.913 1.00 31.41 C ATOM 652 NE2 HIS A 44 11.209 4.231 -1.540 1.00 4.35 N ATOM 0 H HIS A 44 8.473 0.413 -1.947 1.00 15.34 H new ATOM 0 HA HIS A 44 11.305 -0.463 -1.661 1.00 61.05 H new ATOM 0 HB2 HIS A 44 9.530 1.047 0.330 1.00 22.10 H new ATOM 0 HB3 HIS A 44 11.194 0.575 0.608 1.00 22.10 H new ATOM 0 HD2 HIS A 44 9.428 3.699 -0.381 1.00 41.53 H new ATOM 0 HE1 HIS A 44 13.094 3.909 -2.495 1.00 31.41 H new ATOM 0 HE2 HIS A 44 11.041 5.214 -1.753 1.00 4.35 H new ATOM 661 N GLY A 45 8.746 -2.124 -0.941 1.00 1.32 N ATOM 662 CA GLY A 45 8.249 -3.401 -0.408 1.00 1.11 C ATOM 663 C GLY A 45 7.763 -3.328 1.036 1.00 31.44 C ATOM 664 O GLY A 45 7.705 -4.352 1.725 1.00 73.52 O ATOM 0 H GLY A 45 8.142 -1.705 -1.648 1.00 1.32 H new ATOM 0 HA2 GLY A 45 7.431 -3.751 -1.038 1.00 1.11 H new ATOM 0 HA3 GLY A 45 9.044 -4.144 -0.475 1.00 1.11 H new ATOM 668 N VAL A 46 7.409 -2.107 1.490 1.00 53.32 N ATOM 669 CA VAL A 46 6.945 -1.828 2.871 1.00 11.14 C ATOM 670 C VAL A 46 5.856 -0.718 2.863 1.00 72.12 C ATOM 671 O VAL A 46 5.826 0.108 1.938 1.00 33.12 O ATOM 672 CB VAL A 46 8.130 -1.377 3.818 1.00 51.40 C ATOM 673 CG1 VAL A 46 9.093 -2.545 4.126 1.00 52.30 C ATOM 674 CG2 VAL A 46 8.889 -0.177 3.221 1.00 65.55 C ATOM 0 H VAL A 46 7.437 -1.274 0.902 1.00 53.32 H new ATOM 0 HA VAL A 46 6.530 -2.759 3.259 1.00 11.14 H new ATOM 0 HB VAL A 46 7.688 -1.062 4.764 1.00 51.40 H new ATOM 0 HG11 VAL A 46 9.893 -2.195 4.779 1.00 52.30 H new ATOM 0 HG12 VAL A 46 8.546 -3.347 4.621 1.00 52.30 H new ATOM 0 HG13 VAL A 46 9.521 -2.918 3.196 1.00 52.30 H new ATOM 0 HG21 VAL A 46 9.698 0.112 3.892 1.00 65.55 H new ATOM 0 HG22 VAL A 46 9.303 -0.454 2.252 1.00 65.55 H new ATOM 0 HG23 VAL A 46 8.204 0.661 3.096 1.00 65.55 H new ATOM 684 N PRO A 47 4.947 -0.664 3.902 1.00 62.42 N ATOM 685 CA PRO A 47 3.928 0.406 4.005 1.00 31.10 C ATOM 686 C PRO A 47 4.570 1.777 4.326 1.00 15.31 C ATOM 687 O PRO A 47 5.678 1.842 4.881 1.00 30.45 O ATOM 688 CB PRO A 47 2.988 -0.086 5.140 1.00 70.42 C ATOM 689 CG PRO A 47 3.847 -0.989 5.983 1.00 25.31 C ATOM 690 CD PRO A 47 4.844 -1.635 5.034 1.00 25.14 C ATOM 0 HA PRO A 47 3.392 0.571 3.070 1.00 31.10 H new ATOM 0 HB2 PRO A 47 2.600 0.749 5.723 1.00 70.42 H new ATOM 0 HB3 PRO A 47 2.127 -0.620 4.738 1.00 70.42 H new ATOM 0 HG2 PRO A 47 4.360 -0.423 6.760 1.00 25.31 H new ATOM 0 HG3 PRO A 47 3.242 -1.744 6.485 1.00 25.31 H new ATOM 0 HD2 PRO A 47 5.810 -1.791 5.515 1.00 25.14 H new ATOM 0 HD3 PRO A 47 4.496 -2.610 4.693 1.00 25.14 H new ATOM 698 N ARG A 48 3.857 2.843 3.971 1.00 50.34 N ATOM 699 CA ARG A 48 4.340 4.227 4.103 1.00 1.41 C ATOM 700 C ARG A 48 4.352 4.645 5.593 1.00 13.20 C ATOM 701 O ARG A 48 3.322 4.516 6.252 1.00 73.03 O ATOM 702 CB ARG A 48 3.436 5.157 3.243 1.00 3.24 C ATOM 703 CG ARG A 48 4.021 6.553 2.960 1.00 12.11 C ATOM 704 CD ARG A 48 3.149 7.355 1.985 1.00 33.21 C ATOM 705 NE ARG A 48 3.785 8.629 1.608 1.00 40.32 N ATOM 706 CZ ARG A 48 3.610 9.264 0.435 1.00 24.24 C ATOM 707 NH1 ARG A 48 2.824 8.753 -0.512 1.00 11.43 N ATOM 708 NH2 ARG A 48 4.235 10.413 0.212 1.00 75.45 N ATOM 0 H ARG A 48 2.918 2.776 3.579 1.00 50.34 H new ATOM 0 HA ARG A 48 5.364 4.310 3.739 1.00 1.41 H new ATOM 0 HB2 ARG A 48 3.235 4.664 2.292 1.00 3.24 H new ATOM 0 HB3 ARG A 48 2.478 5.277 3.749 1.00 3.24 H new ATOM 0 HG2 ARG A 48 4.117 7.102 3.896 1.00 12.11 H new ATOM 0 HG3 ARG A 48 5.024 6.449 2.547 1.00 12.11 H new ATOM 0 HD2 ARG A 48 2.964 6.762 1.090 1.00 33.21 H new ATOM 0 HD3 ARG A 48 2.180 7.553 2.442 1.00 33.21 H new ATOM 0 HE ARG A 48 4.407 9.064 2.290 1.00 40.32 H new ATOM 0 HH11 ARG A 48 2.344 7.867 -0.353 1.00 11.43 H new ATOM 0 HH12 ARG A 48 2.702 9.248 -1.396 1.00 11.43 H new ATOM 0 HH21 ARG A 48 4.844 10.810 0.928 1.00 75.45 H new ATOM 0 HH22 ARG A 48 4.107 10.900 -0.675 1.00 75.45 H new ATOM 722 N PRO A 49 5.509 5.138 6.151 1.00 60.34 N ATOM 723 CA PRO A 49 5.639 5.426 7.609 1.00 1.10 C ATOM 724 C PRO A 49 4.679 6.543 8.076 1.00 55.15 C ATOM 725 O PRO A 49 4.400 7.483 7.326 1.00 2.40 O ATOM 726 CB PRO A 49 7.129 5.833 7.763 1.00 44.15 C ATOM 727 CG PRO A 49 7.531 6.331 6.406 1.00 73.24 C ATOM 728 CD PRO A 49 6.765 5.475 5.418 1.00 10.21 C ATOM 0 HA PRO A 49 5.368 4.572 8.230 1.00 1.10 H new ATOM 0 HB2 PRO A 49 7.252 6.607 8.521 1.00 44.15 H new ATOM 0 HB3 PRO A 49 7.741 4.985 8.071 1.00 44.15 H new ATOM 0 HG2 PRO A 49 7.284 7.386 6.286 1.00 73.24 H new ATOM 0 HG3 PRO A 49 8.606 6.237 6.256 1.00 73.24 H new ATOM 0 HD2 PRO A 49 6.558 6.015 4.494 1.00 10.21 H new ATOM 0 HD3 PRO A 49 7.323 4.579 5.145 1.00 10.21 H new ATOM 736 N LEU A 50 4.162 6.412 9.308 1.00 52.21 N ATOM 737 CA LEU A 50 3.128 7.312 9.853 1.00 20.33 C ATOM 738 C LEU A 50 3.694 8.172 10.994 1.00 4.21 C ATOM 739 O LEU A 50 4.305 7.645 11.935 1.00 2.20 O ATOM 740 CB LEU A 50 1.914 6.481 10.358 1.00 11.20 C ATOM 741 CG LEU A 50 1.275 5.502 9.326 1.00 53.13 C ATOM 742 CD1 LEU A 50 0.065 4.775 9.939 1.00 62.20 C ATOM 743 CD2 LEU A 50 0.903 6.228 8.014 1.00 40.34 C ATOM 0 H LEU A 50 4.448 5.679 9.957 1.00 52.21 H new ATOM 0 HA LEU A 50 2.798 7.979 9.057 1.00 20.33 H new ATOM 0 HB2 LEU A 50 2.231 5.904 11.227 1.00 11.20 H new ATOM 0 HB3 LEU A 50 1.143 7.172 10.698 1.00 11.20 H new ATOM 0 HG LEU A 50 2.020 4.748 9.072 1.00 53.13 H new ATOM 0 HD11 LEU A 50 -0.365 4.098 9.201 1.00 62.20 H new ATOM 0 HD12 LEU A 50 0.386 4.205 10.811 1.00 62.20 H new ATOM 0 HD13 LEU A 50 -0.685 5.507 10.240 1.00 62.20 H new ATOM 0 HD21 LEU A 50 0.460 5.516 7.317 1.00 40.34 H new ATOM 0 HD22 LEU A 50 0.186 7.021 8.228 1.00 40.34 H new ATOM 0 HD23 LEU A 50 1.800 6.660 7.570 1.00 40.34 H new ATOM 755 N ALA A 51 3.481 9.492 10.893 1.00 51.34 N ATOM 756 CA ALA A 51 3.822 10.452 11.945 1.00 63.00 C ATOM 757 C ALA A 51 2.743 10.415 13.038 1.00 14.32 C ATOM 758 O ALA A 51 1.739 11.136 12.957 1.00 53.35 O ATOM 759 CB ALA A 51 3.968 11.863 11.344 1.00 70.31 C ATOM 0 H ALA A 51 3.063 9.924 10.069 1.00 51.34 H new ATOM 0 HA ALA A 51 4.777 10.183 12.396 1.00 63.00 H new ATOM 0 HB1 ALA A 51 4.222 12.570 12.134 1.00 70.31 H new ATOM 0 HB2 ALA A 51 4.758 11.859 10.593 1.00 70.31 H new ATOM 0 HB3 ALA A 51 3.028 12.160 10.879 1.00 70.31 H new ATOM 765 N MET A 52 2.921 9.514 14.019 1.00 65.42 N ATOM 766 CA MET A 52 1.994 9.376 15.156 1.00 51.32 C ATOM 767 C MET A 52 2.234 10.523 16.156 1.00 73.00 C ATOM 768 O MET A 52 3.050 10.412 17.083 1.00 43.42 O ATOM 769 CB MET A 52 2.141 7.986 15.841 1.00 53.54 C ATOM 770 CG MET A 52 1.807 6.783 14.941 1.00 41.02 C ATOM 771 SD MET A 52 1.968 5.194 15.796 1.00 73.24 S ATOM 772 CE MET A 52 3.720 5.167 16.210 1.00 62.14 C ATOM 0 H MET A 52 3.707 8.864 14.047 1.00 65.42 H new ATOM 0 HA MET A 52 0.971 9.440 14.786 1.00 51.32 H new ATOM 0 HB2 MET A 52 3.165 7.880 16.200 1.00 53.54 H new ATOM 0 HB3 MET A 52 1.492 7.958 16.716 1.00 53.54 H new ATOM 0 HG2 MET A 52 0.788 6.887 14.568 1.00 41.02 H new ATOM 0 HG3 MET A 52 2.467 6.791 14.073 1.00 41.02 H new ATOM 0 HE1 MET A 52 4.016 4.152 16.475 1.00 62.14 H new ATOM 0 HE2 MET A 52 4.302 5.502 15.351 1.00 62.14 H new ATOM 0 HE3 MET A 52 3.905 5.831 17.055 1.00 62.14 H new ATOM 782 N ARG A 53 1.545 11.642 15.901 1.00 34.11 N ATOM 783 CA ARG A 53 1.609 12.865 16.708 1.00 20.44 C ATOM 784 C ARG A 53 0.179 13.429 16.758 1.00 15.14 C ATOM 785 O ARG A 53 -0.238 14.215 15.896 1.00 51.51 O ATOM 786 CB ARG A 53 2.646 13.861 16.079 1.00 5.41 C ATOM 787 CG ARG A 53 3.195 14.974 17.011 1.00 43.02 C ATOM 788 CD ARG A 53 2.168 16.095 17.359 1.00 62.31 C ATOM 789 NE ARG A 53 1.773 16.082 18.776 1.00 33.34 N ATOM 790 CZ ARG A 53 0.642 16.612 19.274 1.00 41.12 C ATOM 791 NH1 ARG A 53 -0.269 17.188 18.487 1.00 22.22 N ATOM 792 NH2 ARG A 53 0.458 16.621 20.581 1.00 25.50 N ATOM 0 H ARG A 53 0.911 11.723 15.106 1.00 34.11 H new ATOM 0 HA ARG A 53 1.955 12.680 17.725 1.00 20.44 H new ATOM 0 HB2 ARG A 53 3.491 13.282 15.706 1.00 5.41 H new ATOM 0 HB3 ARG A 53 2.180 14.338 15.217 1.00 5.41 H new ATOM 0 HG2 ARG A 53 3.541 14.516 17.938 1.00 43.02 H new ATOM 0 HG3 ARG A 53 4.064 15.430 16.537 1.00 43.02 H new ATOM 0 HD2 ARG A 53 2.599 17.066 17.115 1.00 62.31 H new ATOM 0 HD3 ARG A 53 1.281 15.975 16.737 1.00 62.31 H new ATOM 0 HE ARG A 53 2.410 15.634 19.435 1.00 33.34 H new ATOM 0 HH11 ARG A 53 -0.116 17.234 17.480 1.00 22.22 H new ATOM 0 HH12 ARG A 53 -1.118 17.582 18.893 1.00 22.22 H new ATOM 0 HH21 ARG A 53 1.169 16.229 21.199 1.00 25.50 H new ATOM 0 HH22 ARG A 53 -0.395 17.020 20.973 1.00 25.50 H new ATOM 806 N LYS A 54 -0.579 12.976 17.762 1.00 41.42 N ATOM 807 CA LYS A 54 -2.014 13.248 17.887 1.00 4.42 C ATOM 808 C LYS A 54 -2.392 13.371 19.365 1.00 72.43 C ATOM 809 O LYS A 54 -1.676 12.883 20.255 1.00 3.14 O ATOM 810 CB LYS A 54 -2.872 12.138 17.172 1.00 74.12 C ATOM 811 CG LYS A 54 -2.794 10.706 17.772 1.00 73.31 C ATOM 812 CD LYS A 54 -1.449 9.981 17.499 1.00 13.13 C ATOM 813 CE LYS A 54 -1.384 8.576 18.135 1.00 20.21 C ATOM 814 NZ LYS A 54 -2.418 7.640 17.593 1.00 55.22 N ATOM 0 H LYS A 54 -0.208 12.403 18.520 1.00 41.42 H new ATOM 0 HA LYS A 54 -2.232 14.193 17.390 1.00 4.42 H new ATOM 0 HB2 LYS A 54 -3.915 12.455 17.181 1.00 74.12 H new ATOM 0 HB3 LYS A 54 -2.563 12.088 16.128 1.00 74.12 H new ATOM 0 HG2 LYS A 54 -2.951 10.765 18.849 1.00 73.31 H new ATOM 0 HG3 LYS A 54 -3.608 10.107 17.363 1.00 73.31 H new ATOM 0 HD2 LYS A 54 -1.301 9.894 16.423 1.00 13.13 H new ATOM 0 HD3 LYS A 54 -0.630 10.588 17.886 1.00 13.13 H new ATOM 0 HE2 LYS A 54 -0.394 8.152 17.966 1.00 20.21 H new ATOM 0 HE3 LYS A 54 -1.513 8.665 19.214 1.00 20.21 H new ATOM 0 HZ1 LYS A 54 -2.293 6.700 18.020 1.00 55.22 H new ATOM 0 HZ2 LYS A 54 -3.366 8.000 17.821 1.00 55.22 H new ATOM 0 HZ3 LYS A 54 -2.314 7.568 16.561 1.00 55.22 H new ATOM 828 N GLU A 55 -3.514 14.056 19.610 1.00 45.52 N ATOM 829 CA GLU A 55 -4.084 14.268 20.961 1.00 45.41 C ATOM 830 C GLU A 55 -5.495 13.670 21.040 1.00 21.10 C ATOM 831 O GLU A 55 -6.321 14.102 21.853 1.00 31.41 O ATOM 832 CB GLU A 55 -4.094 15.791 21.279 1.00 1.30 C ATOM 833 CG GLU A 55 -2.687 16.403 21.392 1.00 41.44 C ATOM 834 CD GLU A 55 -2.674 17.938 21.348 1.00 43.24 C ATOM 835 OE1 GLU A 55 -2.922 18.574 22.390 1.00 40.25 O ATOM 836 OE2 GLU A 55 -2.428 18.510 20.262 1.00 14.13 O ATOM 0 H GLU A 55 -4.066 14.489 18.869 1.00 45.52 H new ATOM 0 HA GLU A 55 -3.470 13.762 21.706 1.00 45.41 H new ATOM 0 HB2 GLU A 55 -4.647 16.313 20.499 1.00 1.30 H new ATOM 0 HB3 GLU A 55 -4.629 15.955 22.214 1.00 1.30 H new ATOM 0 HG2 GLU A 55 -2.231 16.072 22.325 1.00 41.44 H new ATOM 0 HG3 GLU A 55 -2.068 16.020 20.581 1.00 41.44 H new ATOM 843 N GLY A 56 -5.741 12.639 20.215 1.00 13.21 N ATOM 844 CA GLY A 56 -7.023 11.946 20.176 1.00 21.22 C ATOM 845 C GLY A 56 -7.059 10.775 21.144 1.00 64.55 C ATOM 846 O GLY A 56 -6.728 9.650 20.765 1.00 12.31 O ATOM 0 H GLY A 56 -5.052 12.269 19.560 1.00 13.21 H new ATOM 0 HA2 GLY A 56 -7.822 12.645 20.421 1.00 21.22 H new ATOM 0 HA3 GLY A 56 -7.212 11.588 19.164 1.00 21.22 H new ATOM 850 N ILE A 57 -7.419 11.034 22.409 1.00 0.14 N ATOM 851 CA ILE A 57 -7.602 9.971 23.410 1.00 62.34 C ATOM 852 C ILE A 57 -9.068 9.483 23.321 1.00 43.13 C ATOM 853 O ILE A 57 -9.988 10.177 23.778 1.00 71.21 O ATOM 854 CB ILE A 57 -7.235 10.449 24.883 1.00 10.42 C ATOM 855 CG1 ILE A 57 -5.691 10.731 25.065 1.00 15.11 C ATOM 856 CG2 ILE A 57 -7.714 9.428 25.945 1.00 43.21 C ATOM 857 CD1 ILE A 57 -5.145 11.946 24.322 1.00 15.45 C ATOM 0 H ILE A 57 -7.590 11.974 22.765 1.00 0.14 H new ATOM 0 HA ILE A 57 -6.916 9.152 23.193 1.00 62.34 H new ATOM 0 HB ILE A 57 -7.763 11.391 25.034 1.00 10.42 H new ATOM 0 HG12 ILE A 57 -5.487 10.857 26.128 1.00 15.11 H new ATOM 0 HG13 ILE A 57 -5.139 9.850 24.737 1.00 15.11 H new ATOM 0 HG21 ILE A 57 -7.447 9.785 26.940 1.00 43.21 H new ATOM 0 HG22 ILE A 57 -8.796 9.314 25.878 1.00 43.21 H new ATOM 0 HG23 ILE A 57 -7.236 8.465 25.765 1.00 43.21 H new ATOM 0 HD11 ILE A 57 -4.077 12.043 24.519 1.00 15.45 H new ATOM 0 HD12 ILE A 57 -5.307 11.821 23.251 1.00 15.45 H new ATOM 0 HD13 ILE A 57 -5.660 12.844 24.664 1.00 15.45 H new ATOM 869 N GLN A 58 -9.272 8.328 22.653 1.00 64.21 N ATOM 870 CA GLN A 58 -10.596 7.701 22.481 1.00 72.53 C ATOM 871 C GLN A 58 -11.032 7.061 23.810 1.00 4.05 C ATOM 872 O GLN A 58 -10.536 5.997 24.181 1.00 2.53 O ATOM 873 CB GLN A 58 -10.561 6.639 21.335 1.00 41.54 C ATOM 874 CG GLN A 58 -10.600 7.194 19.885 1.00 62.33 C ATOM 875 CD GLN A 58 -9.471 8.173 19.542 1.00 1.13 C ATOM 876 OE1 GLN A 58 -9.613 9.388 19.674 1.00 63.45 O ATOM 877 NE2 GLN A 58 -8.336 7.647 19.118 1.00 25.24 N ATOM 0 H GLN A 58 -8.516 7.802 22.215 1.00 64.21 H new ATOM 0 HA GLN A 58 -11.321 8.465 22.199 1.00 72.53 H new ATOM 0 HB2 GLN A 58 -9.657 6.042 21.449 1.00 41.54 H new ATOM 0 HB3 GLN A 58 -11.407 5.965 21.467 1.00 41.54 H new ATOM 0 HG2 GLN A 58 -10.560 6.356 19.189 1.00 62.33 H new ATOM 0 HG3 GLN A 58 -11.556 7.694 19.728 1.00 62.33 H new ATOM 0 HE21 GLN A 58 -8.248 6.636 19.019 1.00 25.24 H new ATOM 0 HE22 GLN A 58 -7.547 8.252 18.890 1.00 25.24 H new ATOM 886 N THR A 59 -11.903 7.752 24.552 1.00 24.24 N ATOM 887 CA THR A 59 -12.445 7.251 25.824 1.00 71.22 C ATOM 888 C THR A 59 -13.740 6.454 25.562 1.00 24.32 C ATOM 889 O THR A 59 -14.741 7.027 25.126 1.00 52.55 O ATOM 890 CB THR A 59 -12.698 8.445 26.807 1.00 41.00 C ATOM 891 OG1 THR A 59 -13.501 9.464 26.175 1.00 62.21 O ATOM 892 CG2 THR A 59 -11.372 9.074 27.272 1.00 61.23 C ATOM 0 H THR A 59 -12.253 8.674 24.290 1.00 24.24 H new ATOM 0 HA THR A 59 -11.722 6.581 26.290 1.00 71.22 H new ATOM 0 HB THR A 59 -13.227 8.045 27.672 1.00 41.00 H new ATOM 0 HG1 THR A 59 -14.173 9.041 25.600 1.00 62.21 H new ATOM 0 HG21 THR A 59 -11.580 9.899 27.953 1.00 61.23 H new ATOM 0 HG22 THR A 59 -10.773 8.322 27.786 1.00 61.23 H new ATOM 0 HG23 THR A 59 -10.823 9.446 26.407 1.00 61.23 H new ATOM 900 N ARG A 60 -13.703 5.124 25.786 1.00 2.14 N ATOM 901 CA ARG A 60 -14.863 4.236 25.555 1.00 50.41 C ATOM 902 C ARG A 60 -15.641 4.035 26.868 1.00 50.43 C ATOM 903 O ARG A 60 -16.834 4.356 26.951 1.00 14.41 O ATOM 904 CB ARG A 60 -14.398 2.848 25.016 1.00 12.24 C ATOM 905 CG ARG A 60 -15.541 1.977 24.424 1.00 14.55 C ATOM 906 CD ARG A 60 -15.828 2.301 22.950 1.00 62.53 C ATOM 907 NE ARG A 60 -14.680 1.920 22.099 1.00 75.04 N ATOM 908 CZ ARG A 60 -14.672 1.844 20.756 1.00 21.14 C ATOM 909 NH1 ARG A 60 -15.753 2.142 20.026 1.00 73.31 N ATOM 910 NH2 ARG A 60 -13.572 1.424 20.146 1.00 63.32 N ATOM 0 H ARG A 60 -12.875 4.638 26.130 1.00 2.14 H new ATOM 0 HA ARG A 60 -15.508 4.706 24.813 1.00 50.41 H new ATOM 0 HB2 ARG A 60 -13.641 3.005 24.248 1.00 12.24 H new ATOM 0 HB3 ARG A 60 -13.920 2.298 25.827 1.00 12.24 H new ATOM 0 HG2 ARG A 60 -15.275 0.924 24.515 1.00 14.55 H new ATOM 0 HG3 ARG A 60 -16.448 2.128 25.009 1.00 14.55 H new ATOM 0 HD2 ARG A 60 -16.722 1.770 22.623 1.00 62.53 H new ATOM 0 HD3 ARG A 60 -16.032 3.366 22.839 1.00 62.53 H new ATOM 0 HE ARG A 60 -13.808 1.692 22.578 1.00 75.04 H new ATOM 0 HH11 ARG A 60 -16.614 2.436 20.487 1.00 73.31 H new ATOM 0 HH12 ARG A 60 -15.716 2.075 19.009 1.00 73.31 H new ATOM 0 HH21 ARG A 60 -12.752 1.165 20.694 1.00 63.32 H new ATOM 0 HH22 ARG A 60 -13.546 1.359 19.128 1.00 63.32 H new ATOM 924 N LYS A 61 -14.922 3.517 27.890 1.00 42.21 N ATOM 925 CA LYS A 61 -15.498 3.006 29.148 1.00 73.24 C ATOM 926 C LYS A 61 -16.545 1.925 28.843 1.00 65.43 C ATOM 927 O LYS A 61 -17.741 2.078 29.122 1.00 11.32 O ATOM 928 CB LYS A 61 -16.049 4.152 30.059 1.00 44.52 C ATOM 929 CG LYS A 61 -14.958 5.120 30.578 1.00 32.24 C ATOM 930 CD LYS A 61 -15.512 6.163 31.585 1.00 4.22 C ATOM 931 CE LYS A 61 -14.408 7.060 32.169 1.00 44.42 C ATOM 932 NZ LYS A 61 -14.947 8.055 33.139 1.00 22.34 N ATOM 0 H LYS A 61 -13.905 3.443 27.859 1.00 42.21 H new ATOM 0 HA LYS A 61 -14.701 2.542 29.729 1.00 73.24 H new ATOM 0 HB2 LYS A 61 -16.791 4.722 29.500 1.00 44.52 H new ATOM 0 HB3 LYS A 61 -16.564 3.709 30.912 1.00 44.52 H new ATOM 0 HG2 LYS A 61 -14.165 4.545 31.056 1.00 32.24 H new ATOM 0 HG3 LYS A 61 -14.508 5.641 29.733 1.00 32.24 H new ATOM 0 HD2 LYS A 61 -16.256 6.785 31.087 1.00 4.22 H new ATOM 0 HD3 LYS A 61 -16.022 5.644 32.397 1.00 4.22 H new ATOM 0 HE2 LYS A 61 -13.662 6.439 32.665 1.00 44.42 H new ATOM 0 HE3 LYS A 61 -13.900 7.583 31.359 1.00 44.42 H new ATOM 0 HZ1 LYS A 61 -14.168 8.638 33.507 1.00 22.34 H new ATOM 0 HZ2 LYS A 61 -15.640 8.665 32.661 1.00 22.34 H new ATOM 0 HZ3 LYS A 61 -15.409 7.557 33.926 1.00 22.34 H new ATOM 946 N ARG A 62 -16.060 0.840 28.210 1.00 72.21 N ATOM 947 CA ARG A 62 -16.904 -0.272 27.747 1.00 50.22 C ATOM 948 C ARG A 62 -17.264 -1.184 28.939 1.00 14.13 C ATOM 949 O ARG A 62 -16.592 -2.194 29.199 1.00 51.04 O ATOM 950 CB ARG A 62 -16.199 -1.053 26.595 1.00 44.25 C ATOM 951 CG ARG A 62 -17.073 -2.120 25.880 1.00 73.34 C ATOM 952 CD ARG A 62 -18.332 -1.521 25.223 1.00 25.15 C ATOM 953 NE ARG A 62 -19.091 -2.522 24.448 1.00 41.24 N ATOM 954 CZ ARG A 62 -20.429 -2.553 24.317 1.00 13.13 C ATOM 955 NH1 ARG A 62 -21.206 -1.649 24.927 1.00 35.13 N ATOM 956 NH2 ARG A 62 -20.978 -3.467 23.525 1.00 22.21 N ATOM 0 H ARG A 62 -15.069 0.712 28.006 1.00 72.21 H new ATOM 0 HA ARG A 62 -17.834 0.122 27.338 1.00 50.22 H new ATOM 0 HB2 ARG A 62 -15.852 -0.335 25.852 1.00 44.25 H new ATOM 0 HB3 ARG A 62 -15.315 -1.545 27.001 1.00 44.25 H new ATOM 0 HG2 ARG A 62 -16.475 -2.621 25.119 1.00 73.34 H new ATOM 0 HG3 ARG A 62 -17.372 -2.880 26.602 1.00 73.34 H new ATOM 0 HD2 ARG A 62 -18.975 -1.098 25.995 1.00 25.15 H new ATOM 0 HD3 ARG A 62 -18.041 -0.701 24.566 1.00 25.15 H new ATOM 0 HE ARG A 62 -18.557 -3.250 23.973 1.00 41.24 H new ATOM 0 HH11 ARG A 62 -20.785 -0.920 25.503 1.00 35.13 H new ATOM 0 HH12 ARG A 62 -22.219 -1.689 24.815 1.00 35.13 H new ATOM 0 HH21 ARG A 62 -20.386 -4.132 23.027 1.00 22.21 H new ATOM 0 HH22 ARG A 62 -21.991 -3.504 23.415 1.00 22.21 H new ATOM 970 N LYS A 63 -18.278 -0.742 29.701 1.00 12.41 N ATOM 971 CA LYS A 63 -18.842 -1.467 30.841 1.00 13.41 C ATOM 972 C LYS A 63 -20.202 -0.812 31.173 1.00 30.34 C ATOM 973 O LYS A 63 -20.214 0.336 31.673 1.00 54.42 O ATOM 974 CB LYS A 63 -17.866 -1.445 32.064 1.00 24.42 C ATOM 975 CG LYS A 63 -18.408 -2.146 33.330 1.00 73.10 C ATOM 976 CD LYS A 63 -17.372 -2.186 34.480 1.00 43.52 C ATOM 977 CE LYS A 63 -17.943 -2.803 35.773 1.00 14.25 C ATOM 978 NZ LYS A 63 -18.383 -4.215 35.584 1.00 60.24 N ATOM 979 OXT LYS A 63 -21.255 -1.410 30.869 1.00 36.98 O ATOM 0 H LYS A 63 -18.737 0.153 29.533 1.00 12.41 H new ATOM 0 HA LYS A 63 -18.987 -2.519 30.596 1.00 13.41 H new ATOM 0 HB2 LYS A 63 -16.929 -1.921 31.774 1.00 24.42 H new ATOM 0 HB3 LYS A 63 -17.634 -0.408 32.309 1.00 24.42 H new ATOM 0 HG2 LYS A 63 -19.304 -1.628 33.672 1.00 73.10 H new ATOM 0 HG3 LYS A 63 -18.705 -3.164 33.078 1.00 73.10 H new ATOM 0 HD2 LYS A 63 -16.503 -2.761 34.161 1.00 43.52 H new ATOM 0 HD3 LYS A 63 -17.026 -1.173 34.687 1.00 43.52 H new ATOM 0 HE2 LYS A 63 -17.186 -2.763 36.556 1.00 14.25 H new ATOM 0 HE3 LYS A 63 -18.788 -2.205 36.115 1.00 14.25 H new ATOM 0 HZ1 LYS A 63 -18.695 -4.606 36.496 1.00 60.24 H new ATOM 0 HZ2 LYS A 63 -19.171 -4.245 34.906 1.00 60.24 H new ATOM 0 HZ3 LYS A 63 -17.590 -4.780 35.219 1.00 60.24 H new TER 993 LYS A 63 HETATM 994 ZN ZN A 101 -2.685 5.142 2.940 1.00 33.11 ZN