USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 214 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 Single : A 5 ASN : amide:sc= -1.18 K(o=-1.2,f=-6.6!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 CYS SG : rot -108:sc= 0.0322 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0.0214 USER MOD Single : A 13 GLN : amide:sc=-0.00293 X(o=-0.0029,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 169:sc= -20! (180deg=-21.3!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N GLU A 3 2.107 0.869 6.893 1.00 1.00 N ATOM 24 CA GLU A 3 1.054 0.092 6.275 1.00 1.00 C ATOM 25 C GLU A 3 -0.179 0.908 6.444 1.00 1.00 C ATOM 26 O GLU A 3 -0.229 1.752 7.349 1.00 1.00 O ATOM 27 CB GLU A 3 0.902 -1.269 6.963 1.00 1.00 C ATOM 28 CG GLU A 3 0.943 -1.187 8.484 1.00 1.00 C ATOM 29 CD GLU A 3 0.935 -2.551 9.149 1.00 1.00 C ATOM 30 OE1 GLU A 3 1.980 -2.944 9.711 1.00 1.00 O ATOM 31 OE2 GLU A 3 -0.117 -3.224 9.113 1.00 1.00 O ATOM 0 HA GLU A 3 1.266 -0.117 5.226 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -0.042 -1.719 6.656 1.00 1.00 H new ATOM 0 HB3 GLU A 3 1.697 -1.931 6.621 1.00 1.00 H new ATOM 0 HG2 GLU A 3 1.838 -0.645 8.790 1.00 1.00 H new ATOM 0 HG3 GLU A 3 0.086 -0.612 8.835 1.00 1.00 H new ATOM 38 N ILE A 4 -1.159 0.701 5.632 1.00 1.00 N ATOM 39 CA ILE A 4 -2.379 1.426 5.813 1.00 1.00 C ATOM 40 C ILE A 4 -3.526 0.455 5.679 1.00 1.00 C ATOM 41 O ILE A 4 -3.410 -0.488 4.888 1.00 1.00 O ATOM 42 CB ILE A 4 -2.523 2.554 4.763 1.00 1.00 C ATOM 43 CG1 ILE A 4 -2.600 1.953 3.340 1.00 1.00 C ATOM 44 CG2 ILE A 4 -1.362 3.531 4.872 1.00 1.00 C ATOM 45 CD1 ILE A 4 -2.748 2.970 2.237 1.00 1.00 C ATOM 0 H ILE A 4 -1.146 0.049 4.848 1.00 1.00 H new ATOM 0 HA ILE A 4 -2.378 1.891 6.799 1.00 1.00 H new ATOM 0 HB ILE A 4 -3.447 3.098 4.958 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -1.699 1.367 3.158 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -3.443 1.263 3.296 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -1.478 4.318 4.127 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -1.351 3.973 5.868 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -0.424 3.003 4.699 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -2.794 2.459 1.275 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -3.664 3.541 2.389 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -1.893 3.646 2.248 1.00 1.00 H new ATOM 57 N ASN A 5 -4.626 0.631 6.414 1.00 1.00 N ATOM 58 CA ASN A 5 -5.697 -0.312 6.209 1.00 1.00 C ATOM 59 C ASN A 5 -6.433 0.148 4.972 1.00 1.00 C ATOM 60 O ASN A 5 -7.155 1.146 4.979 1.00 1.00 O ATOM 61 CB ASN A 5 -6.636 -0.359 7.422 1.00 1.00 C ATOM 62 CG ASN A 5 -7.259 0.989 7.735 1.00 1.00 C ATOM 63 OD1 ASN A 5 -6.783 2.028 7.277 1.00 1.00 O ATOM 64 ND2 ASN A 5 -8.328 0.980 8.524 1.00 1.00 N ATOM 0 H ASN A 5 -4.784 1.365 7.105 1.00 1.00 H new ATOM 0 HA ASN A 5 -5.309 -1.323 6.085 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -7.427 -1.085 7.236 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -6.081 -0.709 8.292 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -8.787 1.857 8.772 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -8.690 0.096 8.882 1.00 1.00 H new ATOM 71 N VAL A 6 -6.234 -0.611 3.909 1.00 1.00 N ATOM 72 CA VAL A 6 -6.848 -0.341 2.635 1.00 1.00 C ATOM 73 C VAL A 6 -7.253 -1.662 1.983 1.00 1.00 C ATOM 74 O VAL A 6 -6.557 -2.665 2.143 1.00 1.00 O ATOM 75 CB VAL A 6 -5.925 0.559 1.716 1.00 1.00 C ATOM 76 CG1 VAL A 6 -6.062 0.227 0.229 1.00 1.00 C ATOM 77 CG2 VAL A 6 -6.269 2.024 1.943 1.00 1.00 C ATOM 0 H VAL A 6 -5.636 -1.437 3.913 1.00 1.00 H new ATOM 0 HA VAL A 6 -7.753 0.247 2.784 1.00 1.00 H new ATOM 0 HB VAL A 6 -4.891 0.355 1.995 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -5.406 0.876 -0.351 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -5.784 -0.813 0.061 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -7.094 0.382 -0.085 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -5.636 2.648 1.312 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -7.315 2.196 1.690 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -6.102 2.279 2.990 1.00 1.00 H new ATOM 87 N LYS A 7 -8.363 -1.675 1.262 1.00 1.00 N ATOM 88 CA LYS A 7 -8.779 -2.893 0.588 1.00 1.00 C ATOM 89 C LYS A 7 -7.949 -3.031 -0.681 1.00 1.00 C ATOM 90 O LYS A 7 -8.072 -2.220 -1.600 1.00 1.00 O ATOM 91 CB LYS A 7 -10.276 -2.844 0.254 1.00 1.00 C ATOM 92 CG LYS A 7 -10.899 -4.212 0.002 1.00 1.00 C ATOM 93 CD LYS A 7 -11.658 -4.726 1.225 1.00 1.00 C ATOM 94 CE LYS A 7 -12.521 -5.933 0.881 1.00 1.00 C ATOM 95 NZ LYS A 7 -13.851 -5.877 1.549 1.00 1.00 N ATOM 0 H LYS A 7 -8.980 -0.874 1.130 1.00 1.00 H new ATOM 0 HA LYS A 7 -8.620 -3.754 1.237 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -10.805 -2.360 1.075 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -10.421 -2.222 -0.629 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -11.579 -4.150 -0.848 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -10.118 -4.923 -0.266 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -10.949 -4.996 2.007 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -12.287 -3.930 1.625 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -12.660 -5.983 -0.199 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -12.004 -6.845 1.179 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -14.406 -6.717 1.288 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -13.721 -5.855 2.581 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -14.356 -5.020 1.245 1.00 1.00 H new ATOM 109 N CYS A 8 -7.105 -4.062 -0.737 1.00 1.00 N ATOM 110 CA CYS A 8 -6.240 -4.261 -1.896 1.00 1.00 C ATOM 111 C CYS A 8 -6.400 -5.644 -2.489 1.00 1.00 C ATOM 112 O CYS A 8 -6.823 -6.598 -1.834 1.00 1.00 O ATOM 113 CB CYS A 8 -4.735 -4.022 -1.553 1.00 1.00 C ATOM 114 SG CYS A 8 -3.824 -5.436 -0.823 1.00 1.00 S ATOM 0 H CYS A 8 -7.004 -4.763 -0.003 1.00 1.00 H new ATOM 0 HA CYS A 8 -6.554 -3.521 -2.632 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -4.221 -3.721 -2.466 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -4.673 -3.183 -0.860 1.00 1.00 H new ATOM 0 HG CYS A 8 -3.587 -5.198 0.433 1.00 1.00 H new ATOM 119 N SER A 9 -6.051 -5.707 -3.749 1.00 1.00 N ATOM 120 CA SER A 9 -6.066 -6.916 -4.518 1.00 1.00 C ATOM 121 C SER A 9 -4.865 -6.831 -5.436 1.00 1.00 C ATOM 122 O SER A 9 -4.730 -5.864 -6.179 1.00 1.00 O ATOM 123 CB SER A 9 -7.373 -6.972 -5.295 1.00 1.00 C ATOM 124 OG SER A 9 -8.036 -8.212 -5.107 1.00 1.00 O ATOM 0 H SER A 9 -5.740 -4.893 -4.279 1.00 1.00 H new ATOM 0 HA SER A 9 -6.008 -7.819 -3.911 1.00 1.00 H new ATOM 0 HB2 SER A 9 -8.023 -6.158 -4.975 1.00 1.00 H new ATOM 0 HB3 SER A 9 -7.174 -6.822 -6.356 1.00 1.00 H new ATOM 0 HG SER A 9 -8.873 -8.216 -5.617 1.00 1.00 H new ATOM 130 N GLY A 10 -4.008 -7.832 -5.420 1.00 1.00 N ATOM 131 CA GLY A 10 -2.814 -7.744 -6.230 1.00 1.00 C ATOM 132 C GLY A 10 -1.908 -6.621 -5.746 1.00 1.00 C ATOM 133 O GLY A 10 -2.340 -5.768 -4.973 1.00 1.00 O ATOM 0 H GLY A 10 -4.110 -8.688 -4.874 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -2.276 -8.691 -6.195 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -3.088 -7.572 -7.271 1.00 1.00 H new ATOM 137 N SER A 11 -0.667 -6.605 -6.207 1.00 1.00 N ATOM 138 CA SER A 11 0.300 -5.588 -5.793 1.00 1.00 C ATOM 139 C SER A 11 -0.054 -4.159 -6.256 1.00 1.00 C ATOM 140 O SER A 11 -0.080 -3.228 -5.444 1.00 1.00 O ATOM 141 CB SER A 11 1.695 -5.964 -6.297 1.00 1.00 C ATOM 142 OG SER A 11 1.618 -6.803 -7.438 1.00 1.00 O ATOM 0 H SER A 11 -0.300 -7.286 -6.871 1.00 1.00 H new ATOM 0 HA SER A 11 0.274 -5.570 -4.703 1.00 1.00 H new ATOM 0 HB2 SER A 11 2.252 -5.060 -6.544 1.00 1.00 H new ATOM 0 HB3 SER A 11 2.246 -6.472 -5.505 1.00 1.00 H new ATOM 0 HG SER A 11 2.523 -7.027 -7.741 1.00 1.00 H new ATOM 148 N PRO A 12 -0.338 -3.951 -7.554 1.00 1.00 N ATOM 149 CA PRO A 12 -0.642 -2.622 -8.110 1.00 1.00 C ATOM 150 C PRO A 12 -1.883 -1.942 -7.552 1.00 1.00 C ATOM 151 O PRO A 12 -1.975 -0.713 -7.567 1.00 1.00 O ATOM 152 CB PRO A 12 -0.778 -2.880 -9.579 1.00 1.00 C ATOM 153 CG PRO A 12 -1.360 -4.177 -9.494 1.00 1.00 C ATOM 154 CD PRO A 12 -0.446 -4.944 -8.607 1.00 1.00 C ATOM 0 HA PRO A 12 0.145 -1.916 -7.844 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -1.420 -2.157 -10.081 1.00 1.00 H new ATOM 0 HB3 PRO A 12 0.178 -2.875 -10.103 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -2.368 -4.132 -9.081 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -1.439 -4.641 -10.477 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -0.872 -5.887 -8.265 1.00 1.00 H new ATOM 0 HD3 PRO A 12 0.510 -5.178 -9.076 1.00 1.00 H new ATOM 162 N GLN A 13 -2.847 -2.719 -7.070 1.00 1.00 N ATOM 163 CA GLN A 13 -4.056 -2.131 -6.508 1.00 1.00 C ATOM 164 C GLN A 13 -3.709 -1.341 -5.250 1.00 1.00 C ATOM 165 O GLN A 13 -4.375 -0.361 -4.928 1.00 1.00 O ATOM 166 CB GLN A 13 -5.096 -3.201 -6.206 1.00 1.00 C ATOM 167 CG GLN A 13 -6.489 -2.648 -5.932 1.00 1.00 C ATOM 168 CD GLN A 13 -7.533 -3.175 -6.902 1.00 1.00 C ATOM 169 OE1 GLN A 13 -7.456 -2.932 -8.108 1.00 1.00 O ATOM 170 NE2 GLN A 13 -8.516 -3.900 -6.381 1.00 1.00 N ATOM 0 H GLN A 13 -2.817 -3.738 -7.057 1.00 1.00 H new ATOM 0 HA GLN A 13 -4.488 -1.452 -7.243 1.00 1.00 H new ATOM 0 HB2 GLN A 13 -5.149 -3.891 -7.049 1.00 1.00 H new ATOM 0 HB3 GLN A 13 -4.768 -3.778 -5.341 1.00 1.00 H new ATOM 0 HG2 GLN A 13 -6.783 -2.904 -4.914 1.00 1.00 H new ATOM 0 HG3 GLN A 13 -6.461 -1.560 -5.991 1.00 1.00 H new ATOM 0 HE21 GLN A 13 -8.542 -4.077 -5.377 1.00 1.00 H new ATOM 0 HE22 GLN A 13 -9.245 -4.280 -6.985 1.00 1.00 H new ATOM 179 N CYS A 14 -2.673 -1.792 -4.531 1.00 1.00 N ATOM 180 CA CYS A 14 -2.201 -1.087 -3.335 1.00 1.00 C ATOM 181 C CYS A 14 -1.247 0.038 -3.755 1.00 1.00 C ATOM 182 O CYS A 14 -1.039 1.010 -3.022 1.00 1.00 O ATOM 183 CB CYS A 14 -1.516 -2.043 -2.349 1.00 1.00 C ATOM 184 SG CYS A 14 -1.044 -1.279 -0.752 1.00 1.00 S ATOM 0 H CYS A 14 -2.149 -2.638 -4.756 1.00 1.00 H new ATOM 0 HA CYS A 14 -3.062 -0.660 -2.820 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -2.184 -2.882 -2.153 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -0.622 -2.451 -2.820 1.00 1.00 H new ATOM 189 N LEU A 15 -0.649 -0.100 -4.940 1.00 1.00 N ATOM 190 CA LEU A 15 0.220 0.945 -5.466 1.00 1.00 C ATOM 191 C LEU A 15 -0.576 2.245 -5.634 1.00 1.00 C ATOM 192 O LEU A 15 -0.032 3.340 -5.485 1.00 1.00 O ATOM 193 CB LEU A 15 0.822 0.522 -6.814 1.00 1.00 C ATOM 194 CG LEU A 15 2.242 -0.054 -6.754 1.00 1.00 C ATOM 195 CD1 LEU A 15 2.496 -0.967 -7.944 1.00 1.00 C ATOM 196 CD2 LEU A 15 3.267 1.068 -6.714 1.00 1.00 C ATOM 0 H LEU A 15 -0.751 -0.915 -5.544 1.00 1.00 H new ATOM 0 HA LEU A 15 1.035 1.108 -4.760 1.00 1.00 H new ATOM 0 HB2 LEU A 15 0.166 -0.222 -7.267 1.00 1.00 H new ATOM 0 HB3 LEU A 15 0.828 1.388 -7.477 1.00 1.00 H new ATOM 0 HG LEU A 15 2.339 -0.643 -5.842 1.00 1.00 H new ATOM 0 HD11 LEU A 15 3.508 -1.367 -7.886 1.00 1.00 H new ATOM 0 HD12 LEU A 15 1.780 -1.788 -7.932 1.00 1.00 H new ATOM 0 HD13 LEU A 15 2.382 -0.400 -8.868 1.00 1.00 H new ATOM 0 HD21 LEU A 15 4.270 0.643 -6.672 1.00 1.00 H new ATOM 0 HD22 LEU A 15 3.170 1.681 -7.610 1.00 1.00 H new ATOM 0 HD23 LEU A 15 3.097 1.685 -5.832 1.00 1.00 H new ATOM 208 N LYS A 16 -1.872 2.112 -5.947 1.00 1.00 N ATOM 209 CA LYS A 16 -2.732 3.277 -6.148 1.00 1.00 C ATOM 210 C LYS A 16 -2.960 4.067 -4.855 1.00 1.00 C ATOM 211 O LYS A 16 -2.728 5.276 -4.831 1.00 1.00 O ATOM 212 CB LYS A 16 -4.074 2.857 -6.762 1.00 1.00 C ATOM 213 CG LYS A 16 -4.474 3.693 -7.973 1.00 1.00 C ATOM 214 CD LYS A 16 -5.708 3.130 -8.664 1.00 1.00 C ATOM 215 CE LYS A 16 -6.101 3.967 -9.872 1.00 1.00 C ATOM 216 NZ LYS A 16 -7.184 3.322 -10.668 1.00 1.00 N ATOM 0 H LYS A 16 -2.342 1.214 -6.065 1.00 1.00 H new ATOM 0 HA LYS A 16 -2.213 3.939 -6.841 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -4.019 1.809 -7.056 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -4.853 2.935 -6.003 1.00 1.00 H new ATOM 0 HG2 LYS A 16 -4.669 4.718 -7.659 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -3.645 3.728 -8.680 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -5.514 2.104 -8.978 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -6.538 3.096 -7.958 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -6.432 4.951 -9.540 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -5.228 4.122 -10.506 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -7.422 3.924 -11.482 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -6.860 2.394 -11.007 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -8.026 3.197 -10.071 1.00 1.00 H new ATOM 230 N PRO A 17 -3.418 3.423 -3.759 1.00 1.00 N ATOM 231 CA PRO A 17 -3.615 4.136 -2.489 1.00 1.00 C ATOM 232 C PRO A 17 -2.325 4.841 -2.032 1.00 1.00 C ATOM 233 O PRO A 17 -2.346 5.999 -1.574 1.00 1.00 O ATOM 234 CB PRO A 17 -4.029 3.021 -1.494 1.00 1.00 C ATOM 235 CG PRO A 17 -3.804 1.723 -2.213 1.00 1.00 C ATOM 236 CD PRO A 17 -3.863 2.018 -3.683 1.00 1.00 C ATOM 0 HA PRO A 17 -4.362 4.926 -2.568 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.434 3.071 -0.582 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -5.073 3.128 -1.199 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -2.838 1.296 -1.944 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -4.564 0.992 -1.936 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.211 1.357 -4.254 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.870 1.892 -4.080 1.00 1.00 H new ATOM 244 N CYS A 18 -1.187 4.177 -2.229 1.00 1.00 N ATOM 245 CA CYS A 18 0.093 4.761 -1.840 1.00 1.00 C ATOM 246 C CYS A 18 0.489 5.885 -2.803 1.00 1.00 C ATOM 247 O CYS A 18 1.242 6.788 -2.438 1.00 1.00 O ATOM 248 CB CYS A 18 1.187 3.689 -1.775 1.00 1.00 C ATOM 249 SG CYS A 18 2.360 3.894 -0.385 1.00 1.00 S ATOM 0 H CYS A 18 -1.125 3.249 -2.649 1.00 1.00 H new ATOM 0 HA CYS A 18 -0.018 5.188 -0.844 1.00 1.00 H new ATOM 0 HB2 CYS A 18 0.715 2.709 -1.696 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.745 3.699 -2.711 1.00 1.00 H new ATOM 254 N LYS A 19 -0.023 5.828 -4.038 1.00 1.00 N ATOM 255 CA LYS A 19 0.271 6.857 -5.032 1.00 1.00 C ATOM 256 C LYS A 19 -0.230 8.212 -4.548 1.00 1.00 C ATOM 257 O LYS A 19 0.509 9.198 -4.551 1.00 1.00 O ATOM 258 CB LYS A 19 -0.378 6.517 -6.377 1.00 1.00 C ATOM 259 CG LYS A 19 -0.004 7.483 -7.492 1.00 1.00 C ATOM 260 CD LYS A 19 -0.798 7.211 -8.764 1.00 1.00 C ATOM 261 CE LYS A 19 -0.273 8.020 -9.944 1.00 1.00 C ATOM 262 NZ LYS A 19 -1.276 9.008 -10.438 1.00 1.00 N ATOM 0 H LYS A 19 -0.638 5.084 -4.368 1.00 1.00 H new ATOM 0 HA LYS A 19 1.352 6.899 -5.168 1.00 1.00 H new ATOM 0 HB2 LYS A 19 -0.086 5.508 -6.668 1.00 1.00 H new ATOM 0 HB3 LYS A 19 -1.462 6.513 -6.258 1.00 1.00 H new ATOM 0 HG2 LYS A 19 -0.184 8.506 -7.162 1.00 1.00 H new ATOM 0 HG3 LYS A 19 1.062 7.399 -7.704 1.00 1.00 H new ATOM 0 HD2 LYS A 19 -0.750 6.148 -9.002 1.00 1.00 H new ATOM 0 HD3 LYS A 19 -1.847 7.453 -8.596 1.00 1.00 H new ATOM 0 HE2 LYS A 19 0.636 8.544 -9.648 1.00 1.00 H new ATOM 0 HE3 LYS A 19 -0.001 7.344 -10.754 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 -0.877 9.536 -11.240 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 -2.134 8.507 -10.745 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 -1.517 9.670 -9.673 1.00 1.00 H new ATOM 276 N ASP A 20 -1.494 8.253 -4.136 1.00 1.00 N ATOM 277 CA ASP A 20 -2.087 9.483 -3.631 1.00 1.00 C ATOM 278 C ASP A 20 -1.425 9.894 -2.318 1.00 1.00 C ATOM 279 O ASP A 20 -1.467 11.065 -1.938 1.00 1.00 O ATOM 280 CB ASP A 20 -3.596 9.322 -3.437 1.00 1.00 C ATOM 281 CG ASP A 20 -4.351 10.615 -3.693 1.00 1.00 C ATOM 282 OD1 ASP A 20 -3.767 11.698 -3.472 1.00 1.00 O ATOM 283 OD2 ASP A 20 -5.524 10.547 -4.115 1.00 1.00 O ATOM 0 H ASP A 20 -2.124 7.451 -4.143 1.00 1.00 H new ATOM 0 HA ASP A 20 -1.919 10.268 -4.369 1.00 1.00 H new ATOM 0 HB2 ASP A 20 -3.966 8.548 -4.110 1.00 1.00 H new ATOM 0 HB3 ASP A 20 -3.795 8.983 -2.421 1.00 1.00 H new ATOM 288 N ALA A 21 -0.809 8.930 -1.623 1.00 1.00 N ATOM 289 CA ALA A 21 -0.128 9.237 -0.365 1.00 1.00 C ATOM 290 C ALA A 21 1.241 9.905 -0.590 1.00 1.00 C ATOM 291 O ALA A 21 1.879 10.348 0.366 1.00 1.00 O ATOM 292 CB ALA A 21 0.037 7.971 0.462 1.00 1.00 C ATOM 0 H ALA A 21 -0.769 7.951 -1.905 1.00 1.00 H new ATOM 0 HA ALA A 21 -0.751 9.949 0.176 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.545 8.210 1.396 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.944 7.548 0.680 1.00 1.00 H new ATOM 0 HB3 ALA A 21 0.628 7.246 -0.097 1.00 1.00 H new ATOM 298 N GLY A 22 1.690 9.986 -1.846 1.00 1.00 N ATOM 299 CA GLY A 22 2.959 10.642 -2.146 1.00 1.00 C ATOM 300 C GLY A 22 4.196 9.872 -1.699 1.00 1.00 C ATOM 301 O GLY A 22 5.278 10.451 -1.593 1.00 1.00 O ATOM 0 H GLY A 22 1.200 9.611 -2.658 1.00 1.00 H new ATOM 0 HA2 GLY A 22 3.021 10.809 -3.221 1.00 1.00 H new ATOM 0 HA3 GLY A 22 2.967 11.623 -1.670 1.00 1.00 H new ATOM 305 N MET A 23 4.052 8.577 -1.433 1.00 1.00 N ATOM 306 CA MET A 23 5.187 7.757 -1.002 1.00 1.00 C ATOM 307 C MET A 23 5.657 6.837 -2.132 1.00 1.00 C ATOM 308 O MET A 23 5.129 6.891 -3.242 1.00 1.00 O ATOM 309 CB MET A 23 4.809 6.935 0.229 1.00 1.00 C ATOM 310 CG MET A 23 4.543 7.783 1.464 1.00 1.00 C ATOM 311 SD MET A 23 5.941 8.837 1.903 1.00 1.00 S ATOM 312 CE MET A 23 6.138 9.787 0.397 1.00 1.00 C ATOM 0 H MET A 23 3.168 8.073 -1.507 1.00 1.00 H new ATOM 0 HA MET A 23 6.009 8.423 -0.742 1.00 1.00 H new ATOM 0 HB2 MET A 23 3.920 6.345 0.004 1.00 1.00 H new ATOM 0 HB3 MET A 23 5.612 6.231 0.447 1.00 1.00 H new ATOM 0 HG2 MET A 23 3.665 8.405 1.290 1.00 1.00 H new ATOM 0 HG3 MET A 23 4.309 7.129 2.304 1.00 1.00 H new ATOM 0 HE1 MET A 23 6.828 10.612 0.575 1.00 1.00 H new ATOM 0 HE2 MET A 23 6.535 9.145 -0.389 1.00 1.00 H new ATOM 0 HE3 MET A 23 5.171 10.184 0.088 1.00 1.00 H new ATOM 322 N ARG A 24 6.655 5.996 -1.850 1.00 1.00 N ATOM 323 CA ARG A 24 7.184 5.075 -2.858 1.00 1.00 C ATOM 324 C ARG A 24 7.182 3.625 -2.352 1.00 1.00 C ATOM 325 O ARG A 24 7.302 3.375 -1.155 1.00 1.00 O ATOM 326 CB ARG A 24 8.614 5.479 -3.247 1.00 1.00 C ATOM 327 CG ARG A 24 8.731 6.884 -3.826 1.00 1.00 C ATOM 328 CD ARG A 24 10.165 7.199 -4.239 1.00 1.00 C ATOM 329 NE ARG A 24 10.336 8.599 -4.632 1.00 1.00 N ATOM 330 CZ ARG A 24 11.519 9.166 -4.890 1.00 1.00 C ATOM 331 NH1 ARG A 24 12.642 8.462 -4.788 1.00 1.00 N ATOM 332 NH2 ARG A 24 11.578 10.442 -5.248 1.00 1.00 N ATOM 0 H ARG A 24 7.110 5.934 -0.939 1.00 1.00 H new ATOM 0 HA ARG A 24 6.535 5.135 -3.731 1.00 1.00 H new ATOM 0 HB2 ARG A 24 9.252 5.407 -2.366 1.00 1.00 H new ATOM 0 HB3 ARG A 24 8.996 4.765 -3.977 1.00 1.00 H new ATOM 0 HG2 ARG A 24 8.073 6.979 -4.690 1.00 1.00 H new ATOM 0 HG3 ARG A 24 8.395 7.612 -3.088 1.00 1.00 H new ATOM 0 HD2 ARG A 24 10.837 6.972 -3.412 1.00 1.00 H new ATOM 0 HD3 ARG A 24 10.452 6.553 -5.069 1.00 1.00 H new ATOM 0 HE ARG A 24 9.500 9.178 -4.714 1.00 1.00 H new ATOM 0 HH11 ARG A 24 12.606 7.481 -4.511 1.00 1.00 H new ATOM 0 HH12 ARG A 24 13.540 8.903 -4.987 1.00 1.00 H new ATOM 0 HH21 ARG A 24 10.721 10.990 -5.326 1.00 1.00 H new ATOM 0 HH22 ARG A 24 12.480 10.875 -5.445 1.00 1.00 H new ATOM 346 N PHE A 25 7.068 2.678 -3.290 1.00 1.00 N ATOM 347 CA PHE A 25 7.070 1.239 -2.976 1.00 1.00 C ATOM 348 C PHE A 25 5.984 0.847 -1.961 1.00 1.00 C ATOM 349 O PHE A 25 5.531 1.667 -1.158 1.00 1.00 O ATOM 350 CB PHE A 25 8.447 0.817 -2.451 1.00 1.00 C ATOM 351 CG PHE A 25 9.588 1.150 -3.377 1.00 1.00 C ATOM 352 CD1 PHE A 25 10.390 2.258 -3.142 1.00 1.00 C ATOM 353 CD2 PHE A 25 9.865 0.350 -4.476 1.00 1.00 C ATOM 354 CE1 PHE A 25 11.443 2.561 -3.986 1.00 1.00 C ATOM 355 CE2 PHE A 25 10.917 0.649 -5.323 1.00 1.00 C ATOM 356 CZ PHE A 25 11.707 1.756 -5.078 1.00 1.00 C ATOM 0 H PHE A 25 6.972 2.883 -4.285 1.00 1.00 H new ATOM 0 HA PHE A 25 6.846 0.714 -3.904 1.00 1.00 H new ATOM 0 HB2 PHE A 25 8.621 1.300 -1.490 1.00 1.00 H new ATOM 0 HB3 PHE A 25 8.441 -0.258 -2.271 1.00 1.00 H new ATOM 0 HD1 PHE A 25 10.190 2.891 -2.290 1.00 1.00 H new ATOM 0 HD2 PHE A 25 9.252 -0.517 -4.673 1.00 1.00 H new ATOM 0 HE1 PHE A 25 12.059 3.427 -3.792 1.00 1.00 H new ATOM 0 HE2 PHE A 25 11.121 0.018 -6.175 1.00 1.00 H new ATOM 0 HZ PHE A 25 12.529 1.992 -5.738 1.00 1.00 H new ATOM 460 N LYS A 32 -5.117 -5.730 4.288 1.00 1.00 N ATOM 461 CA LYS A 32 -4.329 -4.535 4.630 1.00 1.00 C ATOM 462 C LYS A 32 -3.339 -4.151 3.515 1.00 1.00 C ATOM 463 O LYS A 32 -3.013 -4.967 2.653 1.00 1.00 O ATOM 464 CB LYS A 32 -3.578 -4.757 5.949 1.00 1.00 C ATOM 465 CG LYS A 32 -4.273 -4.152 7.163 1.00 1.00 C ATOM 466 CD LYS A 32 -4.049 -4.998 8.409 1.00 1.00 C ATOM 467 CE LYS A 32 -5.258 -4.966 9.332 1.00 1.00 C ATOM 468 NZ LYS A 32 -5.243 -6.090 10.310 1.00 1.00 N ATOM 0 HA LYS A 32 -5.028 -3.707 4.743 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -3.454 -5.828 6.110 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.579 -4.330 5.864 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -3.898 -3.143 7.334 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -5.342 -4.066 6.967 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -3.840 -6.027 8.118 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -3.172 -4.634 8.944 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -5.279 -4.018 9.869 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -6.170 -5.015 8.737 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 -6.084 -6.031 10.919 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 -5.249 -6.995 9.798 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 -4.386 -6.029 10.896 1.00 1.00 H new ATOM 482 N CYS A 33 -2.869 -2.896 3.549 1.00 1.00 N ATOM 483 CA CYS A 33 -1.904 -2.385 2.560 1.00 1.00 C ATOM 484 C CYS A 33 -0.533 -2.170 3.212 1.00 1.00 C ATOM 485 O CYS A 33 -0.426 -2.072 4.434 1.00 1.00 O ATOM 486 CB CYS A 33 -2.349 -1.025 2.022 1.00 1.00 C ATOM 487 SG CYS A 33 -2.803 -1.029 0.246 1.00 1.00 S ATOM 0 H CYS A 33 -3.142 -2.211 4.254 1.00 1.00 H new ATOM 0 HA CYS A 33 -1.848 -3.121 1.758 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -3.204 -0.680 2.603 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.546 -0.305 2.178 1.00 1.00 H new ATOM 492 N HIS A 34 0.508 -2.096 2.387 1.00 1.00 N ATOM 493 CA HIS A 34 1.859 -1.831 2.878 1.00 1.00 C ATOM 494 C HIS A 34 2.466 -0.636 2.130 1.00 1.00 C ATOM 495 O HIS A 34 2.555 -0.655 0.903 1.00 1.00 O ATOM 496 CB HIS A 34 2.744 -3.071 2.708 1.00 1.00 C ATOM 497 CG HIS A 34 3.603 -3.369 3.901 1.00 1.00 C ATOM 498 ND1 HIS A 34 4.953 -3.082 3.949 1.00 1.00 N ATOM 499 CD2 HIS A 34 3.301 -3.936 5.093 1.00 1.00 C ATOM 500 CE1 HIS A 34 5.442 -3.458 5.117 1.00 1.00 C ATOM 501 NE2 HIS A 34 4.461 -3.979 5.830 1.00 1.00 N ATOM 0 H HIS A 34 0.443 -2.216 1.376 1.00 1.00 H new ATOM 0 HA HIS A 34 1.804 -1.590 3.940 1.00 1.00 H new ATOM 0 HB2 HIS A 34 2.110 -3.934 2.504 1.00 1.00 H new ATOM 0 HB3 HIS A 34 3.384 -2.933 1.836 1.00 1.00 H new ATOM 0 HD2 HIS A 34 2.330 -4.289 5.407 1.00 1.00 H new ATOM 0 HE1 HIS A 34 6.469 -3.356 5.434 1.00 1.00 H new ATOM 0 HE2 HIS A 34 4.549 -4.353 6.775 1.00 1.00 H new ATOM 509 N CYS A 35 2.887 0.404 2.860 1.00 1.00 N ATOM 510 CA CYS A 35 3.499 1.577 2.223 1.00 1.00 C ATOM 511 C CYS A 35 4.932 1.775 2.738 1.00 1.00 C ATOM 512 O CYS A 35 5.223 1.453 3.889 1.00 1.00 O ATOM 513 CB CYS A 35 2.685 2.853 2.475 1.00 1.00 C ATOM 514 SG CYS A 35 1.373 3.155 1.236 1.00 1.00 S ATOM 0 H CYS A 35 2.817 0.458 3.876 1.00 1.00 H new ATOM 0 HA CYS A 35 3.515 1.391 1.149 1.00 1.00 H new ATOM 0 HB2 CYS A 35 2.230 2.792 3.464 1.00 1.00 H new ATOM 0 HB3 CYS A 35 3.362 3.707 2.488 1.00 1.00 H new ATOM 519 N THR A 36 5.833 2.296 1.894 1.00 1.00 N ATOM 520 CA THR A 36 7.221 2.520 2.322 1.00 1.00 C ATOM 521 C THR A 36 7.659 3.983 2.133 1.00 1.00 C ATOM 522 O THR A 36 7.913 4.415 1.009 1.00 1.00 O ATOM 523 CB THR A 36 8.197 1.613 1.548 1.00 1.00 C ATOM 524 OG1 THR A 36 7.725 0.260 1.556 1.00 1.00 O ATOM 525 CG2 THR A 36 9.589 1.670 2.160 1.00 1.00 C ATOM 0 H THR A 36 5.633 2.565 0.931 1.00 1.00 H new ATOM 0 HA THR A 36 7.252 2.277 3.384 1.00 1.00 H new ATOM 0 HB THR A 36 8.251 1.972 0.520 1.00 1.00 H new ATOM 0 HG1 THR A 36 8.351 -0.308 1.060 1.00 1.00 H new ATOM 0 HG21 THR A 36 10.261 1.022 1.597 1.00 1.00 H new ATOM 0 HG22 THR A 36 9.960 2.694 2.126 1.00 1.00 H new ATOM 0 HG23 THR A 36 9.545 1.335 3.196 1.00 1.00 H new ATOM 533 N PRO A 37 7.762 4.771 3.231 1.00 1.00 N ATOM 534 CA PRO A 37 8.184 6.177 3.161 1.00 1.00 C ATOM 535 C PRO A 37 9.697 6.339 2.952 1.00 1.00 C ATOM 536 O PRO A 37 10.475 5.457 3.313 1.00 1.00 O ATOM 537 CB PRO A 37 7.771 6.735 4.519 1.00 1.00 C ATOM 538 CG PRO A 37 7.853 5.569 5.441 1.00 1.00 C ATOM 539 CD PRO A 37 7.475 4.360 4.624 1.00 1.00 C ATOM 0 HA PRO A 37 7.732 6.691 2.312 1.00 1.00 H new ATOM 0 HB2 PRO A 37 8.435 7.539 4.836 1.00 1.00 H new ATOM 0 HB3 PRO A 37 6.762 7.147 4.489 1.00 1.00 H new ATOM 0 HG2 PRO A 37 8.859 5.465 5.848 1.00 1.00 H new ATOM 0 HG3 PRO A 37 7.178 5.694 6.287 1.00 1.00 H new ATOM 0 HD2 PRO A 37 8.058 3.485 4.911 1.00 1.00 H new ATOM 0 HD3 PRO A 37 6.425 4.100 4.756 1.00 1.00 H new