USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 310 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 15 ASN :FLIP amide:sc= 0.28 F(o=-1.9,f=0.51) USER MOD Set 1.2: A 17 ASN : amide:sc= 0.228 K(o=0.51,f=-3.9) USER MOD Single : A 1 SER N :NH3+ -109:sc= 0.073 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= -0.044 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl -153:sc= -0.312 (180deg=-2.15) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.053 X(o=-0.053,f=-0.01) USER MOD Single : A 16 HIS : no HD1:sc= -0.0282 X(o=-0.028,f=-0.16) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.108 K(o=-0.11,f=-2!) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.122 K(o=-0.12,f=-1.2!) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.329 0.000 0.000 1.00 22.32 N ATOM 2 CA SER A 1 2.094 0.002 -1.242 1.00 21.11 C ATOM 3 C SER A 1 2.490 -1.417 -1.638 1.00 33.33 C ATOM 4 O SER A 1 2.487 -2.329 -0.811 1.00 31.44 O ATOM 5 CB SER A 1 3.344 0.870 -1.094 1.00 44.22 C ATOM 6 OG SER A 1 4.083 0.911 -2.303 1.00 53.13 O ATOM 0 H1 SER A 1 0.336 0.233 -0.203 1.00 22.32 H new ATOM 0 H2 SER A 1 1.381 -0.942 0.438 1.00 22.32 H new ATOM 0 H3 SER A 1 1.724 0.707 0.652 1.00 22.32 H new ATOM 0 HA SER A 1 1.463 0.417 -2.028 1.00 21.11 H new ATOM 0 HB2 SER A 1 3.056 1.881 -0.806 1.00 44.22 H new ATOM 0 HB3 SER A 1 3.971 0.477 -0.294 1.00 44.22 H new ATOM 0 HG SER A 1 4.876 1.474 -2.183 1.00 53.13 H new ATOM 12 N LYS A 2 2.831 -1.596 -2.909 1.00 51.12 N ATOM 13 CA LYS A 2 3.232 -2.903 -3.418 1.00 65.42 C ATOM 14 C LYS A 2 4.145 -2.758 -4.631 1.00 22.52 C ATOM 15 O LYS A 2 3.961 -1.861 -5.453 1.00 2.32 O ATOM 16 CB LYS A 2 1.998 -3.728 -3.790 1.00 70.52 C ATOM 17 CG LYS A 2 2.331 -5.087 -4.382 1.00 1.05 C ATOM 18 CD LYS A 2 1.094 -5.960 -4.504 1.00 44.51 C ATOM 19 CE LYS A 2 0.067 -5.345 -5.442 1.00 61.14 C ATOM 20 NZ LYS A 2 -1.128 -6.219 -5.607 1.00 52.45 N1+ ATOM 0 H LYS A 2 2.838 -0.852 -3.607 1.00 51.12 H new ATOM 0 HA LYS A 2 3.783 -3.419 -2.631 1.00 65.42 H new ATOM 0 HB2 LYS A 2 1.384 -3.869 -2.901 1.00 70.52 H new ATOM 0 HB3 LYS A 2 1.398 -3.166 -4.506 1.00 70.52 H new ATOM 0 HG2 LYS A 2 2.783 -4.956 -5.365 1.00 1.05 H new ATOM 0 HG3 LYS A 2 3.070 -5.587 -3.755 1.00 1.05 H new ATOM 0 HD2 LYS A 2 1.378 -6.946 -4.871 1.00 44.51 H new ATOM 0 HD3 LYS A 2 0.649 -6.102 -3.519 1.00 44.51 H new ATOM 0 HE2 LYS A 2 -0.244 -4.375 -5.054 1.00 61.14 H new ATOM 0 HE3 LYS A 2 0.524 -5.168 -6.415 1.00 61.14 H new ATOM 0 HZ1 LYS A 2 -1.804 -5.764 -6.253 1.00 52.45 H new ATOM 0 HZ2 LYS A 2 -0.836 -7.136 -6.001 1.00 52.45 H new ATOM 0 HZ3 LYS A 2 -1.580 -6.368 -4.682 1.00 52.45 H new ATOM 34 N GLU A 3 5.128 -3.647 -4.736 1.00 43.42 N ATOM 35 CA GLU A 3 6.068 -3.617 -5.850 1.00 42.31 C ATOM 36 C GLU A 3 6.174 -4.989 -6.510 1.00 32.55 C ATOM 37 O GLU A 3 6.647 -5.949 -5.901 1.00 3.34 O ATOM 38 CB GLU A 3 7.448 -3.162 -5.370 1.00 44.03 C ATOM 39 CG GLU A 3 7.956 -3.932 -4.162 1.00 44.43 C ATOM 40 CD GLU A 3 9.176 -3.289 -3.532 1.00 14.00 C ATOM 41 OE1 GLU A 3 9.373 -2.072 -3.726 1.00 60.41 O ATOM 42 OE2 GLU A 3 9.933 -4.005 -2.843 1.00 34.25 O1- ATOM 0 H GLU A 3 5.294 -4.396 -4.064 1.00 43.42 H new ATOM 0 HA GLU A 3 5.695 -2.906 -6.587 1.00 42.31 H new ATOM 0 HB2 GLU A 3 8.162 -3.271 -6.187 1.00 44.03 H new ATOM 0 HB3 GLU A 3 7.406 -2.101 -5.123 1.00 44.03 H new ATOM 0 HG2 GLU A 3 7.161 -4.001 -3.419 1.00 44.43 H new ATOM 0 HG3 GLU A 3 8.201 -4.951 -4.462 1.00 44.43 H new ATOM 49 N CYS A 4 5.729 -5.074 -7.759 1.00 44.43 N ATOM 50 CA CYS A 4 5.771 -6.327 -8.503 1.00 43.44 C ATOM 51 C CYS A 4 6.263 -6.096 -9.929 1.00 13.12 C ATOM 52 O CYS A 4 6.668 -4.990 -10.286 1.00 11.42 O ATOM 53 CB CYS A 4 4.387 -6.977 -8.528 1.00 71.32 C ATOM 54 SG CYS A 4 3.088 -5.931 -9.261 1.00 14.43 S ATOM 0 H CYS A 4 5.335 -4.289 -8.278 1.00 44.43 H new ATOM 0 HA CYS A 4 6.469 -6.996 -8.000 1.00 43.44 H new ATOM 0 HB2 CYS A 4 4.446 -7.911 -9.088 1.00 71.32 H new ATOM 0 HB3 CYS A 4 4.099 -7.234 -7.509 1.00 71.32 H new ATOM 59 N MET A 5 6.223 -7.148 -10.740 1.00 53.43 N ATOM 60 CA MET A 5 6.663 -7.060 -12.128 1.00 64.25 C ATOM 61 C MET A 5 5.514 -7.370 -13.083 1.00 74.04 C ATOM 62 O MET A 5 4.491 -7.924 -12.681 1.00 44.04 O ATOM 63 CB MET A 5 7.824 -8.024 -12.380 1.00 61.24 C ATOM 64 CG MET A 5 8.947 -7.901 -11.362 1.00 34.21 C ATOM 65 SD MET A 5 10.300 -9.050 -11.679 1.00 40.45 S ATOM 66 CE MET A 5 9.474 -10.621 -11.435 1.00 11.32 C ATOM 0 H MET A 5 5.891 -8.071 -10.460 1.00 53.43 H new ATOM 0 HA MET A 5 7.001 -6.040 -12.312 1.00 64.25 H new ATOM 0 HB2 MET A 5 7.446 -9.046 -12.370 1.00 61.24 H new ATOM 0 HB3 MET A 5 8.226 -7.843 -13.377 1.00 61.24 H new ATOM 0 HG2 MET A 5 9.332 -6.881 -11.372 1.00 34.21 H new ATOM 0 HG3 MET A 5 8.549 -8.081 -10.364 1.00 34.21 H new ATOM 0 HE1 MET A 5 10.201 -11.370 -11.121 1.00 11.32 H new ATOM 0 HE2 MET A 5 8.709 -10.514 -10.666 1.00 11.32 H new ATOM 0 HE3 MET A 5 9.009 -10.936 -12.369 1.00 11.32 H new ATOM 76 N THR A 6 5.690 -7.008 -14.350 1.00 41.24 N ATOM 77 CA THR A 6 4.668 -7.245 -15.362 1.00 50.54 C ATOM 78 C THR A 6 4.952 -8.525 -16.140 1.00 3.51 C ATOM 79 O THR A 6 5.960 -9.193 -15.909 1.00 45.04 O ATOM 80 CB THR A 6 4.571 -6.067 -16.350 1.00 32.04 C ATOM 81 OG1 THR A 6 5.830 -5.871 -17.003 1.00 72.12 O ATOM 82 CG2 THR A 6 4.162 -4.790 -15.631 1.00 74.52 C ATOM 0 H THR A 6 6.531 -6.549 -14.700 1.00 41.24 H new ATOM 0 HA THR A 6 3.719 -7.346 -14.835 1.00 50.54 H new ATOM 0 HB THR A 6 3.810 -6.306 -17.093 1.00 32.04 H new ATOM 0 HG1 THR A 6 5.760 -5.122 -17.631 1.00 72.12 H new ATOM 0 HG21 THR A 6 4.100 -3.972 -16.349 1.00 74.52 H new ATOM 0 HG22 THR A 6 3.190 -4.933 -15.160 1.00 74.52 H new ATOM 0 HG23 THR A 6 4.903 -4.548 -14.869 1.00 74.52 H new ATOM 90 N ASP A 7 4.058 -8.860 -17.063 1.00 50.52 N ATOM 91 CA ASP A 7 4.213 -10.060 -17.878 1.00 45.45 C ATOM 92 C ASP A 7 5.413 -9.931 -18.811 1.00 74.12 C ATOM 93 O ASP A 7 5.780 -8.830 -19.219 1.00 42.33 O ATOM 94 CB ASP A 7 2.944 -10.318 -18.691 1.00 52.12 C ATOM 95 CG ASP A 7 2.710 -9.259 -19.750 1.00 45.04 C ATOM 96 OD1 ASP A 7 2.235 -8.159 -19.396 1.00 31.12 O ATOM 97 OD2 ASP A 7 3.002 -9.529 -20.934 1.00 72.44 O1- ATOM 0 H ASP A 7 3.218 -8.318 -17.266 1.00 50.52 H new ATOM 0 HA ASP A 7 4.384 -10.904 -17.210 1.00 45.45 H new ATOM 0 HB2 ASP A 7 3.014 -11.296 -19.168 1.00 52.12 H new ATOM 0 HB3 ASP A 7 2.086 -10.352 -18.019 1.00 52.12 H new ATOM 102 N GLY A 8 6.021 -11.065 -19.145 1.00 25.13 N ATOM 103 CA GLY A 8 7.174 -11.057 -20.027 1.00 32.31 C ATOM 104 C GLY A 8 8.472 -11.307 -19.286 1.00 51.44 C ATOM 105 O GLY A 8 9.479 -11.680 -19.890 1.00 71.21 O ATOM 0 H GLY A 8 5.736 -11.989 -18.821 1.00 25.13 H new ATOM 0 HA2 GLY A 8 7.045 -11.819 -20.795 1.00 32.31 H new ATOM 0 HA3 GLY A 8 7.230 -10.096 -20.538 1.00 32.31 H new ATOM 109 N THR A 9 8.452 -11.101 -17.973 1.00 2.55 N ATOM 110 CA THR A 9 9.637 -11.303 -17.149 1.00 54.50 C ATOM 111 C THR A 9 9.641 -12.694 -16.525 1.00 5.11 C ATOM 112 O THR A 9 8.711 -13.067 -15.810 1.00 64.31 O ATOM 113 CB THR A 9 9.729 -10.250 -16.029 1.00 71.32 C ATOM 114 OG1 THR A 9 9.767 -8.935 -16.595 1.00 70.11 O ATOM 115 CG2 THR A 9 10.968 -10.475 -15.175 1.00 54.00 C ATOM 0 H THR A 9 7.627 -10.794 -17.457 1.00 2.55 H new ATOM 0 HA THR A 9 10.501 -11.199 -17.806 1.00 54.50 H new ATOM 0 HB THR A 9 8.847 -10.348 -15.396 1.00 71.32 H new ATOM 0 HG1 THR A 9 9.824 -8.271 -15.876 1.00 70.11 H new ATOM 0 HG21 THR A 9 11.012 -9.719 -14.391 1.00 54.00 H new ATOM 0 HG22 THR A 9 10.923 -11.466 -14.722 1.00 54.00 H new ATOM 0 HG23 THR A 9 11.858 -10.402 -15.799 1.00 54.00 H new ATOM 123 N VAL A 10 10.694 -13.458 -16.799 1.00 35.44 N ATOM 124 CA VAL A 10 10.821 -14.807 -16.263 1.00 45.31 C ATOM 125 C VAL A 10 10.629 -14.818 -14.750 1.00 44.22 C ATOM 126 O VAL A 10 11.099 -13.922 -14.048 1.00 62.21 O ATOM 127 CB VAL A 10 12.193 -15.419 -16.600 1.00 72.13 C ATOM 128 CG1 VAL A 10 12.305 -16.826 -16.032 1.00 62.50 C ATOM 129 CG2 VAL A 10 12.419 -15.423 -18.104 1.00 51.34 C ATOM 0 H VAL A 10 11.472 -13.165 -17.390 1.00 35.44 H new ATOM 0 HA VAL A 10 10.040 -15.407 -16.730 1.00 45.31 H new ATOM 0 HB VAL A 10 12.968 -14.805 -16.141 1.00 72.13 H new ATOM 0 HG11 VAL A 10 13.281 -17.242 -16.280 1.00 62.50 H new ATOM 0 HG12 VAL A 10 12.190 -16.791 -14.949 1.00 62.50 H new ATOM 0 HG13 VAL A 10 11.524 -17.454 -16.460 1.00 62.50 H new ATOM 0 HG21 VAL A 10 13.393 -15.859 -18.324 1.00 51.34 H new ATOM 0 HG22 VAL A 10 11.640 -16.013 -18.587 1.00 51.34 H new ATOM 0 HG23 VAL A 10 12.386 -14.400 -18.480 1.00 51.34 H new ATOM 139 N CYS A 11 9.937 -15.837 -14.254 1.00 12.15 N ATOM 140 CA CYS A 11 9.683 -15.966 -12.824 1.00 30.32 C ATOM 141 C CYS A 11 9.842 -17.415 -12.371 1.00 10.33 C ATOM 142 O CYS A 11 9.691 -18.344 -13.164 1.00 15.02 O ATOM 143 CB CYS A 11 8.277 -15.466 -12.488 1.00 15.03 C ATOM 144 SG CYS A 11 6.941 -16.411 -13.289 1.00 63.14 S ATOM 0 H CYS A 11 9.541 -16.587 -14.821 1.00 12.15 H new ATOM 0 HA CYS A 11 10.415 -15.356 -12.294 1.00 30.32 H new ATOM 0 HB2 CYS A 11 8.138 -15.505 -11.408 1.00 15.03 H new ATOM 0 HB3 CYS A 11 8.195 -14.420 -12.783 1.00 15.03 H new ATOM 149 N TYR A 12 10.147 -17.598 -11.091 1.00 44.13 N ATOM 150 CA TYR A 12 10.328 -18.933 -10.533 1.00 0.11 C ATOM 151 C TYR A 12 9.483 -19.117 -9.276 1.00 74.21 C ATOM 152 O TYR A 12 9.556 -18.318 -8.343 1.00 1.51 O ATOM 153 CB TYR A 12 11.803 -19.177 -10.209 1.00 24.32 C ATOM 154 CG TYR A 12 12.566 -19.848 -11.329 1.00 0.02 C ATOM 155 CD1 TYR A 12 12.638 -21.233 -11.414 1.00 65.24 C ATOM 156 CD2 TYR A 12 13.215 -19.098 -12.301 1.00 53.52 C ATOM 157 CE1 TYR A 12 13.334 -21.851 -12.434 1.00 72.31 C ATOM 158 CE2 TYR A 12 13.913 -19.707 -13.326 1.00 2.34 C ATOM 159 CZ TYR A 12 13.970 -21.084 -13.388 1.00 4.11 C ATOM 160 OH TYR A 12 14.664 -21.695 -14.407 1.00 13.10 O ATOM 0 H TYR A 12 10.274 -16.840 -10.421 1.00 44.13 H new ATOM 0 HA TYR A 12 10.001 -19.658 -11.278 1.00 0.11 H new ATOM 0 HB2 TYR A 12 12.278 -18.224 -9.977 1.00 24.32 H new ATOM 0 HB3 TYR A 12 11.872 -19.794 -9.313 1.00 24.32 H new ATOM 0 HD1 TYR A 12 12.141 -21.837 -10.669 1.00 65.24 H new ATOM 0 HD2 TYR A 12 13.173 -18.020 -12.255 1.00 53.52 H new ATOM 0 HE1 TYR A 12 13.380 -22.929 -12.485 1.00 72.31 H new ATOM 0 HE2 TYR A 12 14.411 -19.109 -14.074 1.00 2.34 H new ATOM 0 HH TYR A 12 15.052 -21.013 -14.994 1.00 13.10 H new ATOM 170 N ILE A 13 8.681 -20.177 -9.261 1.00 52.31 N ATOM 171 CA ILE A 13 7.823 -20.468 -8.120 1.00 74.23 C ATOM 172 C ILE A 13 8.649 -20.763 -6.872 1.00 32.24 C ATOM 173 O ILE A 13 8.168 -20.617 -5.747 1.00 73.10 O ATOM 174 CB ILE A 13 6.897 -21.666 -8.403 1.00 40.51 C ATOM 175 CG1 ILE A 13 6.178 -21.478 -9.741 1.00 14.55 C ATOM 176 CG2 ILE A 13 5.891 -21.836 -7.274 1.00 73.53 C ATOM 177 CD1 ILE A 13 5.364 -20.205 -9.815 1.00 42.45 C ATOM 0 H ILE A 13 8.608 -20.848 -10.026 1.00 52.31 H new ATOM 0 HA ILE A 13 7.214 -19.580 -7.949 1.00 74.23 H new ATOM 0 HB ILE A 13 7.504 -22.570 -8.462 1.00 40.51 H new ATOM 0 HG12 ILE A 13 6.916 -21.475 -10.544 1.00 14.55 H new ATOM 0 HG13 ILE A 13 5.521 -22.330 -9.914 1.00 14.55 H new ATOM 0 HG21 ILE A 13 5.244 -22.686 -7.488 1.00 73.53 H new ATOM 0 HG22 ILE A 13 6.421 -22.010 -6.338 1.00 73.53 H new ATOM 0 HG23 ILE A 13 5.287 -20.933 -7.186 1.00 73.53 H new ATOM 0 HD11 ILE A 13 4.882 -20.137 -10.790 1.00 42.45 H new ATOM 0 HD12 ILE A 13 4.603 -20.214 -9.034 1.00 42.45 H new ATOM 0 HD13 ILE A 13 6.019 -19.345 -9.673 1.00 42.45 H new ATOM 189 N HIS A 14 9.895 -21.176 -7.078 1.00 72.23 N ATOM 190 CA HIS A 14 10.790 -21.489 -5.969 1.00 63.03 C ATOM 191 C HIS A 14 11.894 -20.443 -5.851 1.00 52.10 C ATOM 192 O HIS A 14 13.014 -20.752 -5.446 1.00 74.11 O ATOM 193 CB HIS A 14 11.404 -22.876 -6.157 1.00 43.14 C ATOM 194 CG HIS A 14 11.745 -23.560 -4.869 1.00 25.13 C ATOM 195 ND1 HIS A 14 12.983 -24.112 -4.615 1.00 72.34 N ATOM 196 CD2 HIS A 14 11.002 -23.777 -3.758 1.00 61.22 C ATOM 197 CE1 HIS A 14 12.986 -24.641 -3.404 1.00 25.35 C ATOM 198 NE2 HIS A 14 11.796 -24.451 -2.863 1.00 60.40 N ATOM 0 H HIS A 14 10.308 -21.302 -8.002 1.00 72.23 H new ATOM 0 HA HIS A 14 10.205 -21.481 -5.049 1.00 63.03 H new ATOM 0 HB2 HIS A 14 10.707 -23.500 -6.717 1.00 43.14 H new ATOM 0 HB3 HIS A 14 12.307 -22.786 -6.761 1.00 43.14 H new ATOM 0 HD2 HIS A 14 9.976 -23.476 -3.604 1.00 61.22 H new ATOM 0 HE1 HIS A 14 13.820 -25.143 -2.936 1.00 25.35 H new ATOM 0 HE2 HIS A 14 11.513 -24.756 -1.932 1.00 60.40 H new ATOM 206 N ASN A 15 11.571 -19.204 -6.208 1.00 40.24 N ATOM 207 CA ASN A 15 12.536 -18.113 -6.143 1.00 62.35 C ATOM 208 C ASN A 15 11.958 -16.920 -5.387 1.00 0.52 C ATOM 209 O ASN A 15 12.441 -15.795 -5.519 1.00 14.32 O ATOM 210 CB ASN A 15 12.950 -17.686 -7.552 1.00 12.34 C ATOM 211 CG ASN A 15 14.130 -16.733 -7.545 1.00 21.33 C ATOM 212 OD1 ASN A 15 15.284 -17.225 -7.107 1.00 12.12 O flip ATOM 213 ND2 ASN A 15 14.006 -15.570 -7.928 1.00 4.23 N flip ATOM 0 H ASN A 15 10.648 -18.931 -6.545 1.00 40.24 H new ATOM 0 HA ASN A 15 13.415 -18.470 -5.606 1.00 62.35 H new ATOM 0 HB2 ASN A 15 13.204 -18.570 -8.136 1.00 12.34 H new ATOM 0 HB3 ASN A 15 12.104 -17.209 -8.047 1.00 12.34 H new ATOM 0 HD21 ASN A 15 13.100 -15.235 -8.256 1.00 4.23 H new ATOM 0 HD22 ASN A 15 14.809 -14.941 -7.917 1.00 4.23 H new ATOM 220 N HIS A 16 10.921 -17.174 -4.595 1.00 21.53 N ATOM 221 CA HIS A 16 10.278 -16.121 -3.817 1.00 5.04 C ATOM 222 C HIS A 16 9.903 -14.940 -4.707 1.00 15.21 C ATOM 223 O HIS A 16 9.874 -13.795 -4.256 1.00 64.14 O ATOM 224 CB HIS A 16 11.200 -15.654 -2.691 1.00 42.54 C ATOM 225 CG HIS A 16 11.209 -16.568 -1.505 1.00 41.41 C ATOM 226 ND1 HIS A 16 10.060 -16.974 -0.859 1.00 35.22 N ATOM 227 CD2 HIS A 16 12.236 -17.158 -0.849 1.00 2.23 C ATOM 228 CE1 HIS A 16 10.380 -17.772 0.144 1.00 40.44 C ATOM 229 NE2 HIS A 16 11.694 -17.901 0.171 1.00 23.44 N ATOM 0 H HIS A 16 10.508 -18.099 -4.475 1.00 21.53 H new ATOM 0 HA HIS A 16 9.366 -16.530 -3.383 1.00 5.04 H new ATOM 0 HB2 HIS A 16 12.215 -15.564 -3.078 1.00 42.54 H new ATOM 0 HB3 HIS A 16 10.892 -14.659 -2.370 1.00 42.54 H new ATOM 0 HD2 HIS A 16 13.286 -17.062 -1.084 1.00 2.23 H new ATOM 0 HE1 HIS A 16 9.685 -18.239 0.826 1.00 40.44 H new ATOM 0 HE2 HIS A 16 12.221 -18.462 0.841 1.00 23.44 H new ATOM 237 N ASN A 17 9.616 -15.226 -5.973 1.00 3.14 N ATOM 238 CA ASN A 17 9.244 -14.187 -6.926 1.00 11.04 C ATOM 239 C ASN A 17 7.757 -13.862 -6.824 1.00 52.30 C ATOM 240 O ASN A 17 6.908 -14.740 -6.972 1.00 63.50 O ATOM 241 CB ASN A 17 9.584 -14.628 -8.351 1.00 51.01 C ATOM 242 CG ASN A 17 11.010 -14.284 -8.738 1.00 34.15 C ATOM 243 OD1 ASN A 17 11.762 -15.140 -9.204 1.00 54.24 O ATOM 244 ND2 ASN A 17 11.388 -13.025 -8.546 1.00 35.03 N ATOM 0 H ASN A 17 9.634 -16.169 -6.362 1.00 3.14 H new ATOM 0 HA ASN A 17 9.812 -13.288 -6.685 1.00 11.04 H new ATOM 0 HB2 ASN A 17 9.436 -15.704 -8.441 1.00 51.01 H new ATOM 0 HB3 ASN A 17 8.896 -14.152 -9.050 1.00 51.01 H new ATOM 0 HD21 ASN A 17 12.335 -12.734 -8.788 1.00 35.03 H new ATOM 0 HD22 ASN A 17 10.731 -12.349 -8.157 1.00 35.03 H new ATOM 251 N ASP A 18 7.451 -12.595 -6.570 1.00 51.43 N ATOM 252 CA ASP A 18 6.066 -12.152 -6.449 1.00 64.53 C ATOM 253 C ASP A 18 5.663 -11.297 -7.646 1.00 73.24 C ATOM 254 O ASP A 18 6.099 -10.154 -7.782 1.00 50.11 O ATOM 255 CB ASP A 18 5.872 -11.362 -5.154 1.00 73.32 C ATOM 256 CG ASP A 18 5.518 -12.253 -3.979 1.00 14.45 C ATOM 257 OD1 ASP A 18 4.376 -12.755 -3.939 1.00 20.34 O1- ATOM 258 OD2 ASP A 18 6.384 -12.449 -3.100 1.00 55.02 O ATOM 0 H ASP A 18 8.143 -11.856 -6.444 1.00 51.43 H new ATOM 0 HA ASP A 18 5.428 -13.036 -6.425 1.00 64.53 H new ATOM 0 HB2 ASP A 18 6.785 -10.812 -4.927 1.00 73.32 H new ATOM 0 HB3 ASP A 18 5.083 -10.624 -5.297 1.00 73.32 H new ATOM 263 N CYS A 19 4.827 -11.860 -8.513 1.00 75.22 N ATOM 264 CA CYS A 19 4.365 -11.151 -9.701 1.00 73.43 C ATOM 265 C CYS A 19 2.869 -10.863 -9.615 1.00 20.43 C ATOM 266 O CYS A 19 2.073 -11.748 -9.302 1.00 74.30 O ATOM 267 CB CYS A 19 4.668 -11.968 -10.958 1.00 30.41 C ATOM 268 SG CYS A 19 6.204 -11.484 -11.809 1.00 52.10 S ATOM 0 H CYS A 19 4.456 -12.805 -8.415 1.00 75.22 H new ATOM 0 HA CYS A 19 4.897 -10.201 -9.757 1.00 73.43 H new ATOM 0 HB2 CYS A 19 4.733 -13.022 -10.686 1.00 30.41 H new ATOM 0 HB3 CYS A 19 3.834 -11.868 -11.653 1.00 30.41 H new ATOM 273 N CYS A 20 2.494 -9.620 -9.895 1.00 50.11 N ATOM 274 CA CYS A 20 1.095 -9.214 -9.850 1.00 31.34 C ATOM 275 C CYS A 20 0.228 -10.156 -10.680 1.00 20.44 C ATOM 276 O CYS A 20 -0.952 -10.348 -10.390 1.00 3.33 O ATOM 277 CB CYS A 20 0.941 -7.780 -10.361 1.00 2.50 C ATOM 278 SG CYS A 20 1.058 -6.510 -9.060 1.00 3.24 S ATOM 0 H CYS A 20 3.140 -8.875 -10.156 1.00 50.11 H new ATOM 0 HA CYS A 20 0.763 -9.261 -8.813 1.00 31.34 H new ATOM 0 HB2 CYS A 20 1.709 -7.588 -11.111 1.00 2.50 H new ATOM 0 HB3 CYS A 20 -0.023 -7.685 -10.861 1.00 2.50 H new ATOM 283 N GLY A 21 0.824 -10.743 -11.714 1.00 4.05 N ATOM 284 CA GLY A 21 0.092 -11.659 -12.570 1.00 14.51 C ATOM 285 C GLY A 21 0.398 -13.111 -12.261 1.00 60.30 C ATOM 286 O GLY A 21 1.250 -13.408 -11.424 1.00 2.41 O ATOM 0 H GLY A 21 1.800 -10.601 -11.974 1.00 4.05 H new ATOM 0 HA2 GLY A 21 -0.978 -11.484 -12.454 1.00 14.51 H new ATOM 0 HA3 GLY A 21 0.338 -11.453 -13.612 1.00 14.51 H new ATOM 290 N SER A 22 -0.301 -14.018 -12.937 1.00 34.21 N ATOM 291 CA SER A 22 -0.103 -15.447 -12.726 1.00 13.24 C ATOM 292 C SER A 22 0.847 -16.024 -13.770 1.00 33.30 C ATOM 293 O SER A 22 0.731 -15.733 -14.961 1.00 11.40 O ATOM 294 CB SER A 22 -1.444 -16.182 -12.779 1.00 62.32 C ATOM 295 OG SER A 22 -1.886 -16.531 -11.479 1.00 63.51 O ATOM 0 H SER A 22 -1.009 -13.788 -13.635 1.00 34.21 H new ATOM 0 HA SER A 22 0.341 -15.585 -11.740 1.00 13.24 H new ATOM 0 HB2 SER A 22 -2.189 -15.551 -13.263 1.00 62.32 H new ATOM 0 HB3 SER A 22 -1.345 -17.082 -13.387 1.00 62.32 H new ATOM 0 HG SER A 22 -2.745 -16.998 -11.540 1.00 63.51 H new ATOM 301 N CYS A 23 1.789 -16.844 -13.316 1.00 2.02 N ATOM 302 CA CYS A 23 2.761 -17.463 -14.208 1.00 53.42 C ATOM 303 C CYS A 23 2.094 -18.504 -15.103 1.00 53.25 C ATOM 304 O CYS A 23 1.375 -19.382 -14.623 1.00 73.54 O ATOM 305 CB CYS A 23 3.885 -18.115 -13.400 1.00 75.30 C ATOM 306 SG CYS A 23 5.111 -16.937 -12.747 1.00 34.41 S ATOM 0 H CYS A 23 1.899 -17.095 -12.334 1.00 2.02 H new ATOM 0 HA CYS A 23 3.183 -16.682 -14.841 1.00 53.42 H new ATOM 0 HB2 CYS A 23 3.447 -18.666 -12.568 1.00 75.30 H new ATOM 0 HB3 CYS A 23 4.396 -18.843 -14.030 1.00 75.30 H new ATOM 311 N LEU A 24 2.335 -18.399 -16.405 1.00 23.14 N ATOM 312 CA LEU A 24 1.758 -19.331 -17.368 1.00 53.44 C ATOM 313 C LEU A 24 2.848 -20.146 -18.057 1.00 2.44 C ATOM 314 O LEU A 24 3.686 -19.600 -18.775 1.00 53.31 O ATOM 315 CB LEU A 24 0.936 -18.572 -18.411 1.00 12.13 C ATOM 316 CG LEU A 24 -0.372 -17.955 -17.915 1.00 65.41 C ATOM 317 CD1 LEU A 24 -1.076 -17.218 -19.043 1.00 34.43 C ATOM 318 CD2 LEU A 24 -1.279 -19.027 -17.328 1.00 1.12 C ATOM 0 H LEU A 24 2.926 -17.678 -16.818 1.00 23.14 H new ATOM 0 HA LEU A 24 1.105 -20.016 -16.828 1.00 53.44 H new ATOM 0 HB2 LEU A 24 1.556 -17.776 -18.824 1.00 12.13 H new ATOM 0 HB3 LEU A 24 0.705 -19.254 -19.229 1.00 12.13 H new ATOM 0 HG LEU A 24 -0.137 -17.236 -17.130 1.00 65.41 H new ATOM 0 HD11 LEU A 24 -2.005 -16.786 -18.671 1.00 34.43 H new ATOM 0 HD12 LEU A 24 -0.430 -16.424 -19.417 1.00 34.43 H new ATOM 0 HD13 LEU A 24 -1.298 -17.916 -19.850 1.00 34.43 H new ATOM 0 HD21 LEU A 24 -2.205 -18.569 -16.980 1.00 1.12 H new ATOM 0 HD22 LEU A 24 -1.506 -19.770 -18.092 1.00 1.12 H new ATOM 0 HD23 LEU A 24 -0.776 -19.510 -16.490 1.00 1.12 H new ATOM 330 N CYS A 25 2.829 -21.456 -17.836 1.00 10.23 N ATOM 331 CA CYS A 25 3.813 -22.348 -18.436 1.00 73.45 C ATOM 332 C CYS A 25 3.350 -22.823 -19.810 1.00 14.21 C ATOM 333 O CYS A 25 2.229 -23.308 -19.965 1.00 1.11 O ATOM 334 CB CYS A 25 4.065 -23.551 -17.526 1.00 10.14 C ATOM 335 SG CYS A 25 4.435 -23.111 -15.797 1.00 23.30 S ATOM 0 H CYS A 25 2.142 -21.924 -17.245 1.00 10.23 H new ATOM 0 HA CYS A 25 4.743 -21.793 -18.557 1.00 73.45 H new ATOM 0 HB2 CYS A 25 3.188 -24.198 -17.545 1.00 10.14 H new ATOM 0 HB3 CYS A 25 4.897 -24.130 -17.928 1.00 10.14 H new ATOM 340 N SER A 26 4.221 -22.681 -20.804 1.00 61.13 N ATOM 341 CA SER A 26 3.900 -23.093 -22.166 1.00 53.35 C ATOM 342 C SER A 26 4.348 -24.529 -22.419 1.00 42.00 C ATOM 343 O SER A 26 5.508 -24.876 -22.204 1.00 34.25 O ATOM 344 CB SER A 26 4.564 -22.154 -23.175 1.00 42.23 C ATOM 345 OG SER A 26 3.788 -22.041 -24.355 1.00 32.23 O ATOM 0 H SER A 26 5.154 -22.284 -20.692 1.00 61.13 H new ATOM 0 HA SER A 26 2.818 -23.041 -22.290 1.00 53.35 H new ATOM 0 HB2 SER A 26 4.696 -21.169 -22.727 1.00 42.23 H new ATOM 0 HB3 SER A 26 5.558 -22.527 -23.424 1.00 42.23 H new ATOM 0 HG SER A 26 4.233 -21.434 -24.983 1.00 32.23 H new ATOM 351 N ASN A 27 3.418 -25.360 -22.878 1.00 31.55 N ATOM 352 CA ASN A 27 3.715 -26.760 -23.160 1.00 65.22 C ATOM 353 C ASN A 27 3.827 -27.000 -24.663 1.00 62.51 C ATOM 354 O ASN A 27 3.579 -28.104 -25.146 1.00 34.41 O ATOM 355 CB ASN A 27 2.632 -27.663 -22.567 1.00 75.12 C ATOM 356 CG ASN A 27 2.861 -27.952 -21.096 1.00 35.42 C ATOM 357 OD1 ASN A 27 3.922 -27.649 -20.551 1.00 52.13 O ATOM 358 ND2 ASN A 27 1.864 -28.542 -20.447 1.00 23.40 N ATOM 0 H ASN A 27 2.452 -25.088 -23.063 1.00 31.55 H new ATOM 0 HA ASN A 27 4.672 -27.002 -22.699 1.00 65.22 H new ATOM 0 HB2 ASN A 27 1.658 -27.190 -22.694 1.00 75.12 H new ATOM 0 HB3 ASN A 27 2.604 -28.603 -23.119 1.00 75.12 H new ATOM 0 HD21 ASN A 27 1.960 -28.762 -19.456 1.00 23.40 H new ATOM 0 HD22 ASN A 27 1.002 -28.775 -20.940 1.00 23.40 H new ATOM 365 N GLY A 28 4.203 -25.957 -25.397 1.00 2.33 N ATOM 366 CA GLY A 28 4.342 -26.074 -26.837 1.00 41.52 C ATOM 367 C GLY A 28 5.230 -27.235 -27.241 1.00 61.33 C ATOM 368 O GLY A 28 5.850 -27.890 -26.403 1.00 15.32 O ATOM 0 H GLY A 28 4.414 -25.033 -25.020 1.00 2.33 H new ATOM 0 HA2 GLY A 28 3.356 -26.201 -27.285 1.00 41.52 H new ATOM 0 HA3 GLY A 28 4.756 -25.148 -27.235 1.00 41.52 H new ATOM 372 N PRO A 29 5.297 -27.504 -28.553 1.00 41.02 N ATOM 373 CA PRO A 29 6.112 -28.595 -29.096 1.00 51.22 C ATOM 374 C PRO A 29 7.607 -28.317 -28.976 1.00 63.10 C ATOM 375 O PRO A 29 8.052 -27.183 -29.149 1.00 3.53 O ATOM 376 CB PRO A 29 5.695 -28.651 -30.568 1.00 54.41 C ATOM 377 CG PRO A 29 5.209 -27.277 -30.876 1.00 21.41 C ATOM 378 CD PRO A 29 4.584 -26.764 -29.607 1.00 14.13 C ATOM 0 HA PRO A 29 5.953 -29.529 -28.558 1.00 51.22 H new ATOM 0 HB2 PRO A 29 6.534 -28.927 -31.207 1.00 54.41 H new ATOM 0 HB3 PRO A 29 4.913 -29.393 -30.730 1.00 54.41 H new ATOM 0 HG2 PRO A 29 6.030 -26.635 -31.194 1.00 21.41 H new ATOM 0 HG3 PRO A 29 4.484 -27.293 -31.689 1.00 21.41 H new ATOM 0 HD2 PRO A 29 4.715 -25.687 -29.501 1.00 14.13 H new ATOM 0 HD3 PRO A 29 3.512 -26.959 -29.580 1.00 14.13 H new ATOM 386 N ILE A 30 8.375 -29.360 -28.679 1.00 1.03 N ATOM 387 CA ILE A 30 9.820 -29.227 -28.538 1.00 72.23 C ATOM 388 C ILE A 30 10.553 -30.055 -29.589 1.00 24.03 C ATOM 389 O ILE A 30 10.707 -31.267 -29.442 1.00 12.53 O ATOM 390 CB ILE A 30 10.291 -29.662 -27.138 1.00 62.41 C ATOM 391 CG1 ILE A 30 9.661 -31.003 -26.757 1.00 43.43 C ATOM 392 CG2 ILE A 30 9.945 -28.596 -26.109 1.00 74.31 C ATOM 393 CD1 ILE A 30 10.639 -31.975 -26.136 1.00 21.22 C ATOM 0 H ILE A 30 8.021 -30.305 -28.532 1.00 1.03 H new ATOM 0 HA ILE A 30 10.056 -28.172 -28.680 1.00 72.23 H new ATOM 0 HB ILE A 30 11.374 -29.784 -27.157 1.00 62.41 H new ATOM 0 HG12 ILE A 30 8.844 -30.826 -26.058 1.00 43.43 H new ATOM 0 HG13 ILE A 30 9.226 -31.457 -27.647 1.00 43.43 H new ATOM 0 HG21 ILE A 30 10.284 -28.917 -25.124 1.00 74.31 H new ATOM 0 HG22 ILE A 30 10.437 -27.660 -26.375 1.00 74.31 H new ATOM 0 HG23 ILE A 30 8.866 -28.445 -26.090 1.00 74.31 H new ATOM 0 HD11 ILE A 30 10.123 -32.904 -25.891 1.00 21.22 H new ATOM 0 HD12 ILE A 30 11.444 -32.182 -26.841 1.00 21.22 H new ATOM 0 HD13 ILE A 30 11.056 -31.541 -25.227 1.00 21.22 H new ATOM 405 N ALA A 31 11.006 -29.391 -30.647 1.00 23.24 N ATOM 406 CA ALA A 31 11.727 -30.064 -31.720 1.00 22.04 C ATOM 407 C ALA A 31 13.217 -29.749 -31.663 1.00 72.14 C ATOM 408 O ALA A 31 14.048 -30.552 -32.086 1.00 23.52 O ATOM 409 CB ALA A 31 11.153 -29.667 -33.072 1.00 20.13 C ATOM 0 H ALA A 31 10.886 -28.387 -30.784 1.00 23.24 H new ATOM 0 HA ALA A 31 11.605 -31.139 -31.587 1.00 22.04 H new ATOM 0 HB1 ALA A 31 11.701 -30.177 -33.864 1.00 20.13 H new ATOM 0 HB2 ALA A 31 10.101 -29.950 -33.118 1.00 20.13 H new ATOM 0 HB3 ALA A 31 11.245 -28.589 -33.204 1.00 20.13 H new ATOM 415 N ARG A 32 13.549 -28.574 -31.137 1.00 62.12 N ATOM 416 CA ARG A 32 14.940 -28.151 -31.027 1.00 71.31 C ATOM 417 C ARG A 32 15.189 -27.444 -29.698 1.00 42.31 C ATOM 418 O ARG A 32 15.344 -26.224 -29.635 1.00 65.23 O ATOM 419 CB ARG A 32 15.307 -27.224 -32.187 1.00 15.41 C ATOM 420 CG ARG A 32 15.353 -27.925 -33.535 1.00 13.51 C ATOM 421 CD ARG A 32 16.599 -28.785 -33.673 1.00 70.12 C ATOM 422 NE ARG A 32 16.693 -29.404 -34.993 1.00 12.22 N ATOM 423 CZ ARG A 32 17.609 -30.311 -35.316 1.00 14.15 C ATOM 424 NH1 ARG A 32 18.505 -30.702 -34.419 1.00 73.00 N1+ ATOM 425 NH2 ARG A 32 17.631 -30.828 -36.537 1.00 14.44 N ATOM 0 H ARG A 32 12.873 -27.898 -30.780 1.00 62.12 H new ATOM 0 HA ARG A 32 15.569 -29.040 -31.069 1.00 71.31 H new ATOM 0 HB2 ARG A 32 14.583 -26.411 -32.234 1.00 15.41 H new ATOM 0 HB3 ARG A 32 16.279 -26.774 -31.988 1.00 15.41 H new ATOM 0 HG2 ARG A 32 14.466 -28.547 -33.654 1.00 13.51 H new ATOM 0 HG3 ARG A 32 15.331 -27.183 -34.333 1.00 13.51 H new ATOM 0 HD2 ARG A 32 17.483 -28.173 -33.496 1.00 70.12 H new ATOM 0 HD3 ARG A 32 16.590 -29.562 -32.908 1.00 70.12 H new ATOM 0 HE ARG A 32 16.019 -29.125 -35.706 1.00 12.22 H new ATOM 0 HH11 ARG A 32 18.492 -30.306 -33.479 1.00 73.00 H new ATOM 0 HH12 ARG A 32 19.207 -31.398 -34.669 1.00 73.00 H new ATOM 0 HH21 ARG A 32 16.944 -30.530 -37.230 1.00 14.44 H new ATOM 0 HH22 ARG A 32 18.335 -31.524 -36.783 1.00 14.44 H new ATOM 439 N PRO A 33 15.228 -28.227 -28.609 1.00 32.23 N ATOM 440 CA PRO A 33 15.459 -27.697 -27.262 1.00 2.14 C ATOM 441 C PRO A 33 16.886 -27.194 -27.072 1.00 14.55 C ATOM 442 O PRO A 33 17.178 -26.474 -26.118 1.00 74.31 O ATOM 443 CB PRO A 33 15.192 -28.902 -26.357 1.00 35.14 C ATOM 444 CG PRO A 33 15.456 -30.089 -27.218 1.00 24.00 C ATOM 445 CD PRO A 33 15.052 -29.688 -28.610 1.00 4.22 C ATOM 0 HA PRO A 33 14.825 -26.837 -27.049 1.00 2.14 H new ATOM 0 HB2 PRO A 33 15.844 -28.893 -25.484 1.00 35.14 H new ATOM 0 HB3 PRO A 33 14.166 -28.901 -25.988 1.00 35.14 H new ATOM 0 HG2 PRO A 33 16.508 -30.370 -27.183 1.00 24.00 H new ATOM 0 HG3 PRO A 33 14.884 -30.952 -26.879 1.00 24.00 H new ATOM 0 HD2 PRO A 33 15.677 -30.167 -29.364 1.00 4.22 H new ATOM 0 HD3 PRO A 33 14.021 -29.968 -28.826 1.00 4.22 H new ATOM 453 N TRP A 34 17.769 -27.578 -27.986 1.00 33.05 N ATOM 454 CA TRP A 34 19.166 -27.165 -27.920 1.00 31.33 C ATOM 455 C TRP A 34 19.304 -25.668 -28.169 1.00 21.13 C ATOM 456 O TRP A 34 20.209 -25.023 -27.641 1.00 23.32 O ATOM 457 CB TRP A 34 19.999 -27.944 -28.940 1.00 2.20 C ATOM 458 CG TRP A 34 20.320 -29.341 -28.502 1.00 14.43 C ATOM 459 CD1 TRP A 34 19.434 -30.297 -28.096 1.00 52.20 C ATOM 460 CD2 TRP A 34 21.620 -29.937 -28.425 1.00 55.22 C ATOM 461 NE1 TRP A 34 20.104 -31.452 -27.771 1.00 22.22 N ATOM 462 CE2 TRP A 34 21.446 -31.257 -27.965 1.00 1.31 C ATOM 463 CE3 TRP A 34 22.913 -29.486 -28.702 1.00 20.21 C ATOM 464 CZ2 TRP A 34 22.517 -32.126 -27.776 1.00 51.34 C ATOM 465 CZ3 TRP A 34 23.975 -30.349 -28.514 1.00 41.34 C ATOM 466 CH2 TRP A 34 23.772 -31.658 -28.055 1.00 64.00 C ATOM 0 H TRP A 34 17.543 -28.175 -28.782 1.00 33.05 H new ATOM 0 HA TRP A 34 19.536 -27.383 -26.918 1.00 31.33 H new ATOM 0 HB2 TRP A 34 19.459 -27.983 -29.886 1.00 2.20 H new ATOM 0 HB3 TRP A 34 20.929 -27.406 -29.126 1.00 2.20 H new ATOM 0 HD1 TRP A 34 18.364 -30.165 -28.039 1.00 52.20 H new ATOM 0 HE1 TRP A 34 19.672 -32.314 -27.439 1.00 22.22 H new ATOM 0 HE3 TRP A 34 23.079 -28.480 -29.057 1.00 20.21 H new ATOM 0 HZ2 TRP A 34 22.363 -33.134 -27.422 1.00 51.34 H new ATOM 0 HZ3 TRP A 34 24.979 -30.010 -28.724 1.00 41.34 H new ATOM 0 HH2 TRP A 34 24.623 -32.309 -27.919 1.00 64.00 H new ATOM 477 N GLU A 35 18.401 -25.121 -28.978 1.00 40.34 N ATOM 478 CA GLU A 35 18.424 -23.699 -29.297 1.00 41.11 C ATOM 479 C GLU A 35 17.224 -22.984 -28.681 1.00 42.14 C ATOM 480 O GLU A 35 17.341 -21.858 -28.197 1.00 14.04 O ATOM 481 CB GLU A 35 18.431 -23.493 -30.813 1.00 52.12 C ATOM 482 CG GLU A 35 19.651 -24.082 -31.501 1.00 23.45 C ATOM 483 CD GLU A 35 19.787 -23.624 -32.940 1.00 60.13 C ATOM 484 OE1 GLU A 35 19.611 -22.415 -33.196 1.00 12.51 O ATOM 485 OE2 GLU A 35 20.070 -24.475 -33.810 1.00 13.23 O1- ATOM 0 H GLU A 35 17.645 -25.641 -29.424 1.00 40.34 H new ATOM 0 HA GLU A 35 19.335 -23.273 -28.876 1.00 41.11 H new ATOM 0 HB2 GLU A 35 17.533 -23.943 -31.237 1.00 52.12 H new ATOM 0 HB3 GLU A 35 18.384 -22.425 -31.026 1.00 52.12 H new ATOM 0 HG2 GLU A 35 20.547 -23.800 -30.948 1.00 23.45 H new ATOM 0 HG3 GLU A 35 19.589 -25.170 -31.474 1.00 23.45 H new ATOM 492 N MET A 36 16.072 -23.646 -28.706 1.00 33.20 N ATOM 493 CA MET A 36 14.851 -23.074 -28.150 1.00 3.31 C ATOM 494 C MET A 36 14.161 -24.066 -27.219 1.00 44.42 C ATOM 495 O MET A 36 13.392 -24.917 -27.664 1.00 13.52 O ATOM 496 CB MET A 36 13.897 -22.663 -29.274 1.00 25.43 C ATOM 497 CG MET A 36 14.464 -21.591 -30.190 1.00 51.42 C ATOM 498 SD MET A 36 13.179 -20.622 -31.003 1.00 3.53 S ATOM 499 CE MET A 36 13.856 -18.971 -30.856 1.00 51.10 C ATOM 0 H MET A 36 15.958 -24.578 -29.105 1.00 33.20 H new ATOM 0 HA MET A 36 15.123 -22.190 -27.573 1.00 3.31 H new ATOM 0 HB2 MET A 36 13.648 -23.542 -29.868 1.00 25.43 H new ATOM 0 HB3 MET A 36 12.967 -22.300 -28.836 1.00 25.43 H new ATOM 0 HG2 MET A 36 15.104 -20.925 -29.611 1.00 51.42 H new ATOM 0 HG3 MET A 36 15.093 -22.060 -30.946 1.00 51.42 H new ATOM 0 HE1 MET A 36 13.173 -18.256 -31.314 1.00 51.10 H new ATOM 0 HE2 MET A 36 13.987 -18.724 -29.802 1.00 51.10 H new ATOM 0 HE3 MET A 36 14.821 -18.927 -31.362 1.00 51.10 H new ATOM 509 N MET A 37 14.442 -23.950 -25.925 1.00 71.20 N ATOM 510 CA MET A 37 13.848 -24.837 -24.932 1.00 3.25 C ATOM 511 C MET A 37 12.493 -24.307 -24.472 1.00 23.34 C ATOM 512 O MET A 37 12.419 -23.338 -23.716 1.00 74.32 O ATOM 513 CB MET A 37 14.782 -24.992 -23.731 1.00 11.53 C ATOM 514 CG MET A 37 14.297 -26.009 -22.711 1.00 13.30 C ATOM 515 SD MET A 37 15.556 -26.422 -21.488 1.00 24.21 S ATOM 516 CE MET A 37 15.540 -28.211 -21.577 1.00 55.23 C ATOM 0 H MET A 37 15.077 -23.251 -25.540 1.00 71.20 H new ATOM 0 HA MET A 37 13.699 -25.812 -25.395 1.00 3.25 H new ATOM 0 HB2 MET A 37 15.770 -25.287 -24.085 1.00 11.53 H new ATOM 0 HB3 MET A 37 14.895 -24.025 -23.242 1.00 11.53 H new ATOM 0 HG2 MET A 37 13.417 -25.616 -22.202 1.00 13.30 H new ATOM 0 HG3 MET A 37 13.987 -26.917 -23.228 1.00 13.30 H new ATOM 0 HE1 MET A 37 16.269 -28.617 -20.876 1.00 55.23 H new ATOM 0 HE2 MET A 37 14.546 -28.579 -21.321 1.00 55.23 H new ATOM 0 HE3 MET A 37 15.795 -28.527 -22.589 1.00 55.23 H new ATOM 526 N VAL A 38 11.424 -24.948 -24.932 1.00 42.54 N ATOM 527 CA VAL A 38 10.072 -24.541 -24.567 1.00 13.22 C ATOM 528 C VAL A 38 9.620 -25.227 -23.283 1.00 44.13 C ATOM 529 O VAL A 38 8.733 -26.080 -23.300 1.00 72.31 O ATOM 530 CB VAL A 38 9.067 -24.863 -25.689 1.00 4.42 C ATOM 531 CG1 VAL A 38 7.703 -24.270 -25.370 1.00 2.14 C ATOM 532 CG2 VAL A 38 9.580 -24.351 -27.026 1.00 70.50 C ATOM 0 H VAL A 38 11.468 -25.752 -25.558 1.00 42.54 H new ATOM 0 HA VAL A 38 10.097 -23.463 -24.410 1.00 13.22 H new ATOM 0 HB VAL A 38 8.959 -25.946 -25.757 1.00 4.42 H new ATOM 0 HG11 VAL A 38 7.006 -24.508 -26.174 1.00 2.14 H new ATOM 0 HG12 VAL A 38 7.334 -24.689 -24.434 1.00 2.14 H new ATOM 0 HG13 VAL A 38 7.790 -23.188 -25.274 1.00 2.14 H new ATOM 0 HG21 VAL A 38 8.858 -24.587 -27.807 1.00 70.50 H new ATOM 0 HG22 VAL A 38 9.718 -23.271 -26.973 1.00 70.50 H new ATOM 0 HG23 VAL A 38 10.533 -24.828 -27.257 1.00 70.50 H new ATOM 542 N GLY A 39 10.237 -24.848 -22.167 1.00 31.04 N ATOM 543 CA GLY A 39 9.884 -25.437 -20.888 1.00 30.31 C ATOM 544 C GLY A 39 10.045 -24.463 -19.738 1.00 42.01 C ATOM 545 O GLY A 39 10.355 -24.862 -18.616 1.00 72.02 O ATOM 0 H GLY A 39 10.974 -24.144 -22.126 1.00 31.04 H new ATOM 0 HA2 GLY A 39 8.852 -25.785 -20.924 1.00 30.31 H new ATOM 0 HA3 GLY A 39 10.509 -26.312 -20.709 1.00 30.31 H new ATOM 549 N ASN A 40 9.836 -23.180 -20.017 1.00 11.25 N ATOM 550 CA ASN A 40 9.962 -22.146 -18.997 1.00 54.44 C ATOM 551 C ASN A 40 8.625 -21.450 -18.759 1.00 3.04 C ATOM 552 O ASN A 40 7.740 -21.472 -19.616 1.00 62.31 O ATOM 553 CB ASN A 40 11.018 -21.118 -19.410 1.00 63.10 C ATOM 554 CG ASN A 40 10.875 -20.693 -20.859 1.00 1.14 C ATOM 555 OD1 ASN A 40 9.765 -20.606 -21.385 1.00 71.25 O ATOM 556 ND2 ASN A 40 12.000 -20.428 -21.511 1.00 2.43 N ATOM 0 H ASN A 40 9.579 -22.832 -20.941 1.00 11.25 H new ATOM 0 HA ASN A 40 10.273 -22.624 -18.068 1.00 54.44 H new ATOM 0 HB2 ASN A 40 10.938 -20.241 -18.767 1.00 63.10 H new ATOM 0 HB3 ASN A 40 12.011 -21.539 -19.254 1.00 63.10 H new ATOM 0 HD21 ASN A 40 11.967 -20.139 -22.489 1.00 2.43 H new ATOM 0 HD22 ASN A 40 12.898 -20.514 -21.035 1.00 2.43 H new ATOM 563 N CYS A 41 8.485 -20.833 -17.591 1.00 51.42 N ATOM 564 CA CYS A 41 7.257 -20.130 -17.239 1.00 20.30 C ATOM 565 C CYS A 41 7.536 -18.659 -16.948 1.00 31.30 C ATOM 566 O CYS A 41 8.493 -18.325 -16.251 1.00 40.32 O ATOM 567 CB CYS A 41 6.599 -20.786 -16.023 1.00 0.44 C ATOM 568 SG CYS A 41 6.464 -22.599 -16.139 1.00 55.12 S ATOM 0 H CYS A 41 9.207 -20.805 -16.871 1.00 51.42 H new ATOM 0 HA CYS A 41 6.577 -20.191 -18.089 1.00 20.30 H new ATOM 0 HB2 CYS A 41 7.172 -20.531 -15.132 1.00 0.44 H new ATOM 0 HB3 CYS A 41 5.602 -20.366 -15.892 1.00 0.44 H new ATOM 573 N MET A 42 6.693 -17.784 -17.487 1.00 53.30 N ATOM 574 CA MET A 42 6.849 -16.348 -17.284 1.00 21.52 C ATOM 575 C MET A 42 5.578 -15.742 -16.698 1.00 20.43 C ATOM 576 O MET A 42 4.528 -16.385 -16.665 1.00 34.13 O ATOM 577 CB MET A 42 7.194 -15.659 -18.605 1.00 53.43 C ATOM 578 CG MET A 42 8.683 -15.645 -18.912 1.00 41.14 C ATOM 579 SD MET A 42 9.027 -15.472 -20.674 1.00 53.01 S ATOM 580 CE MET A 42 9.619 -17.116 -21.067 1.00 72.33 C ATOM 0 H MET A 42 5.895 -18.044 -18.067 1.00 53.30 H new ATOM 0 HA MET A 42 7.665 -16.192 -16.578 1.00 21.52 H new ATOM 0 HB2 MET A 42 6.669 -16.163 -19.416 1.00 53.43 H new ATOM 0 HB3 MET A 42 6.827 -14.633 -18.577 1.00 53.43 H new ATOM 0 HG2 MET A 42 9.154 -14.824 -18.371 1.00 41.14 H new ATOM 0 HG3 MET A 42 9.134 -16.567 -18.546 1.00 41.14 H new ATOM 0 HE1 MET A 42 9.873 -17.168 -22.126 1.00 72.33 H new ATOM 0 HE2 MET A 42 10.504 -17.336 -20.470 1.00 72.33 H new ATOM 0 HE3 MET A 42 8.840 -17.846 -20.845 1.00 72.33 H new ATOM 590 N CYS A 43 5.679 -14.500 -16.236 1.00 74.21 N ATOM 591 CA CYS A 43 4.539 -13.806 -15.650 1.00 60.30 C ATOM 592 C CYS A 43 3.514 -13.442 -16.721 1.00 73.54 C ATOM 593 O CYS A 43 3.871 -13.141 -17.859 1.00 71.21 O ATOM 594 CB CYS A 43 5.002 -12.543 -14.922 1.00 43.12 C ATOM 595 SG CYS A 43 5.947 -12.868 -13.398 1.00 54.10 S ATOM 0 H CYS A 43 6.540 -13.953 -16.256 1.00 74.21 H new ATOM 0 HA CYS A 43 4.067 -14.478 -14.933 1.00 60.30 H new ATOM 0 HB2 CYS A 43 5.618 -11.951 -15.599 1.00 43.12 H new ATOM 0 HB3 CYS A 43 4.129 -11.939 -14.674 1.00 43.12 H new ATOM 600 N GLY A 44 2.239 -13.471 -16.347 1.00 14.33 N ATOM 601 CA GLY A 44 1.183 -13.142 -17.286 1.00 44.32 C ATOM 602 C GLY A 44 -0.068 -12.634 -16.597 1.00 23.01 C ATOM 603 O GLY A 44 -0.236 -12.773 -15.385 1.00 4.13 O ATOM 0 H GLY A 44 1.918 -13.716 -15.410 1.00 14.33 H new ATOM 0 HA2 GLY A 44 1.543 -12.385 -17.983 1.00 44.32 H new ATOM 0 HA3 GLY A 44 0.936 -14.025 -17.875 1.00 44.32 H new ATOM 607 N PRO A 45 -0.974 -12.027 -17.379 1.00 71.13 N ATOM 608 CA PRO A 45 -2.231 -11.483 -16.858 1.00 61.02 C ATOM 609 C PRO A 45 -3.199 -12.577 -16.419 1.00 2.25 C ATOM 610 O PRO A 45 -3.337 -13.602 -17.086 1.00 13.31 O ATOM 611 CB PRO A 45 -2.803 -10.709 -18.048 1.00 31.32 C ATOM 612 CG PRO A 45 -2.210 -11.366 -19.247 1.00 74.25 C ATOM 613 CD PRO A 45 -0.840 -11.826 -18.831 1.00 54.25 C ATOM 0 HA PRO A 45 -2.073 -10.871 -15.970 1.00 61.02 H new ATOM 0 HB2 PRO A 45 -3.892 -10.759 -18.067 1.00 31.32 H new ATOM 0 HB3 PRO A 45 -2.533 -9.654 -18.001 1.00 31.32 H new ATOM 0 HG2 PRO A 45 -2.822 -12.207 -19.574 1.00 74.25 H new ATOM 0 HG3 PRO A 45 -2.151 -10.670 -20.084 1.00 74.25 H new ATOM 0 HD2 PRO A 45 -0.554 -12.747 -19.339 1.00 54.25 H new ATOM 0 HD3 PRO A 45 -0.078 -11.082 -19.065 1.00 54.25 H new ATOM 621 N LYS A 46 -3.867 -12.352 -15.293 1.00 25.15 N ATOM 622 CA LYS A 46 -4.824 -13.317 -14.765 1.00 20.42 C ATOM 623 C LYS A 46 -6.159 -13.215 -15.495 1.00 33.01 C ATOM 624 O LYS A 46 -6.613 -12.121 -15.828 1.00 11.24 O ATOM 625 CB LYS A 46 -5.032 -13.092 -13.265 1.00 1.45 C ATOM 626 CG LYS A 46 -5.705 -11.770 -12.936 1.00 72.24 C ATOM 627 CD LYS A 46 -5.476 -11.373 -11.488 1.00 12.44 C ATOM 628 CE LYS A 46 -6.550 -11.946 -10.576 1.00 44.42 C ATOM 629 NZ LYS A 46 -6.099 -12.008 -9.158 1.00 24.24 N1+ ATOM 0 H LYS A 46 -3.763 -11.509 -14.728 1.00 25.15 H new ATOM 0 HA LYS A 46 -4.419 -14.316 -14.924 1.00 20.42 H new ATOM 0 HB2 LYS A 46 -5.635 -13.907 -12.864 1.00 1.45 H new ATOM 0 HB3 LYS A 46 -4.066 -13.133 -12.762 1.00 1.45 H new ATOM 0 HG2 LYS A 46 -5.319 -10.991 -13.593 1.00 72.24 H new ATOM 0 HG3 LYS A 46 -6.775 -11.848 -13.128 1.00 72.24 H new ATOM 0 HD2 LYS A 46 -4.497 -11.725 -11.164 1.00 12.44 H new ATOM 0 HD3 LYS A 46 -5.468 -10.286 -11.405 1.00 12.44 H new ATOM 0 HE2 LYS A 46 -7.449 -11.334 -10.645 1.00 44.42 H new ATOM 0 HE3 LYS A 46 -6.819 -12.946 -10.916 1.00 44.42 H new ATOM 0 HZ1 LYS A 46 -6.859 -12.404 -8.569 1.00 24.24 H new ATOM 0 HZ2 LYS A 46 -5.256 -12.613 -9.088 1.00 24.24 H new ATOM 0 HZ3 LYS A 46 -5.867 -11.050 -8.825 1.00 24.24 H new ATOM 643 N ALA A 47 -6.784 -14.362 -15.739 1.00 22.23 N ATOM 644 CA ALA A 47 -8.069 -14.401 -16.426 1.00 31.14 C ATOM 645 C ALA A 47 -9.220 -14.524 -15.433 1.00 12.32 C ATOM 646 O ALA A 47 -9.298 -15.493 -14.677 1.00 44.13 O ATOM 647 CB ALA A 47 -8.101 -15.553 -17.420 1.00 35.23 C ATOM 0 H ALA A 47 -6.421 -15.277 -15.471 1.00 22.23 H new ATOM 0 HA ALA A 47 -8.191 -13.464 -16.969 1.00 31.14 H new ATOM 0 HB1 ALA A 47 -9.066 -15.570 -17.926 1.00 35.23 H new ATOM 0 HB2 ALA A 47 -7.308 -15.421 -18.156 1.00 35.23 H new ATOM 0 HB3 ALA A 47 -7.952 -16.494 -16.891 1.00 35.23 H new TER 653 ALA A 47