USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 460 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 ASN :FLIP amide:sc= -0.435 F(o=-8.6,f=-5.8) USER MOD Set 1.2: A 21 ASN : amide:sc= -0.0629 K(o=-5.8,f=-11) USER MOD Set 1.3: A 52 ASN : amide:sc= -5.34! C(o=-5.8!,f=-11!) USER MOD Set 2.1: A 9 GLN : amide:sc= -18.1! C(o=-20!,f=-36!) USER MOD Set 2.2: A 41 SER OG : rot -144:sc= -1.76! USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 176:sc= -1.63 (180deg=-1.74) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN :FLIP amide:sc= -0.0437 F(o=-0.85,f=-0.044) USER MOD Single : A 8 LYS NZ :NH3+ -161:sc= -0.0246 (180deg=-0.231) USER MOD Single : A 10 GLN : amide:sc= -0.193 K(o=-0.19,f=-2.3!) USER MOD Single : A 11 ASN : amide:sc= -0.284 K(o=-0.28,f=-2.3!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -2.52! C(o=-2.5!,f=-6!) USER MOD Single : A 26 GLN : amide:sc= -2.22 K(o=-2.2,f=-3.9!) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-0.78,f=0) USER MOD Single : A 33 SER OG : rot 75:sc= 0.00644 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0.00688 USER MOD Single : A 40 GLN : amide:sc= -0.299 K(o=-0.3,f=-2.2!) USER MOD Single : A 43 ASN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 GLN : amide:sc= -1.13 K(o=-1.1,f=-6!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.116 13.571 -9.187 1.00 0.00 N ATOM 2 CA MET A 1 -0.541 13.579 -10.610 1.00 0.00 C ATOM 3 C MET A 1 -1.952 14.138 -10.758 1.00 0.00 C ATOM 4 O MET A 1 -2.147 15.222 -11.322 1.00 0.00 O ATOM 5 CB MET A 1 -0.484 12.147 -11.144 1.00 0.00 C ATOM 6 CG MET A 1 0.891 11.742 -11.653 1.00 0.00 C ATOM 7 SD MET A 1 1.133 9.958 -11.652 1.00 0.00 S ATOM 8 CE MET A 1 2.827 9.841 -12.220 1.00 0.00 C ATOM 0 H1 MET A 1 0.820 13.124 -9.107 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.064 14.548 -8.835 1.00 0.00 H new ATOM 0 H3 MET A 1 -0.805 13.035 -8.622 1.00 0.00 H new ATOM 0 HA MET A 1 0.130 14.220 -11.181 1.00 0.00 H new ATOM 0 HB2 MET A 1 -0.786 11.461 -10.353 1.00 0.00 H new ATOM 0 HB3 MET A 1 -1.208 12.040 -11.952 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.026 12.122 -12.665 1.00 0.00 H new ATOM 0 HG3 MET A 1 1.656 12.209 -11.032 1.00 0.00 H new ATOM 0 HE1 MET A 1 3.122 8.793 -12.271 1.00 0.00 H new ATOM 0 HE2 MET A 1 2.911 10.290 -13.210 1.00 0.00 H new ATOM 0 HE3 MET A 1 3.481 10.368 -11.526 1.00 0.00 H new ATOM 20 N TYR A 2 -2.934 13.399 -10.254 1.00 0.00 N ATOM 21 CA TYR A 2 -4.328 13.825 -10.332 1.00 0.00 C ATOM 22 C TYR A 2 -5.242 12.825 -9.631 1.00 0.00 C ATOM 23 O TYR A 2 -4.772 11.887 -8.980 1.00 0.00 O ATOM 24 CB TYR A 2 -4.751 13.993 -11.795 1.00 0.00 C ATOM 25 CG TYR A 2 -4.746 15.426 -12.264 1.00 0.00 C ATOM 26 CD1 TYR A 2 -5.519 16.388 -11.626 1.00 0.00 C ATOM 27 CD2 TYR A 2 -3.967 15.819 -13.343 1.00 0.00 C ATOM 28 CE1 TYR A 2 -5.517 17.702 -12.052 1.00 0.00 C ATOM 29 CE2 TYR A 2 -3.959 17.137 -13.779 1.00 0.00 C ATOM 30 CZ TYR A 2 -4.735 18.070 -13.127 1.00 0.00 C ATOM 31 OH TYR A 2 -4.730 19.382 -13.556 1.00 0.00 O ATOM 0 H TYR A 2 -2.792 12.503 -9.788 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.419 14.786 -9.825 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.081 13.410 -12.427 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -5.751 13.580 -11.925 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -6.132 16.104 -10.783 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -3.357 15.087 -13.852 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -6.125 18.438 -11.546 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -3.350 17.428 -14.622 1.00 0.00 H new ATOM 0 HH TYR A 2 -4.126 19.473 -14.322 1.00 0.00 H new ATOM 41 N TYR A 3 -6.549 13.032 -9.767 1.00 0.00 N ATOM 42 CA TYR A 3 -7.535 12.153 -9.148 1.00 0.00 C ATOM 43 C TYR A 3 -7.553 12.334 -7.631 1.00 0.00 C ATOM 44 O TYR A 3 -8.475 12.940 -7.084 1.00 0.00 O ATOM 45 CB TYR A 3 -7.249 10.686 -9.497 1.00 0.00 C ATOM 46 CG TYR A 3 -8.478 9.916 -9.921 1.00 0.00 C ATOM 47 CD1 TYR A 3 -9.043 10.099 -11.172 1.00 0.00 C ATOM 48 CD2 TYR A 3 -9.072 8.995 -9.062 1.00 0.00 C ATOM 49 CE1 TYR A 3 -10.167 9.394 -11.560 1.00 0.00 C ATOM 50 CE2 TYR A 3 -10.195 8.284 -9.441 1.00 0.00 C ATOM 51 CZ TYR A 3 -10.739 8.492 -10.696 1.00 0.00 C ATOM 52 OH TYR A 3 -11.850 7.791 -11.079 1.00 0.00 O ATOM 0 H TYR A 3 -6.950 13.803 -10.302 1.00 0.00 H new ATOM 0 HA TYR A 3 -8.515 12.424 -9.541 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.512 10.649 -10.299 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -6.803 10.195 -8.632 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -8.597 10.805 -11.857 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.648 8.833 -8.082 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -10.594 9.552 -12.539 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.644 7.573 -8.764 1.00 0.00 H new ATOM 0 HH TYR A 3 -12.127 7.195 -10.352 1.00 0.00 H new ATOM 62 N LEU A 4 -6.531 11.810 -6.957 1.00 0.00 N ATOM 63 CA LEU A 4 -6.438 11.923 -5.504 1.00 0.00 C ATOM 64 C LEU A 4 -5.146 11.301 -4.986 1.00 0.00 C ATOM 65 O LEU A 4 -5.113 10.761 -3.880 1.00 0.00 O ATOM 66 CB LEU A 4 -7.650 11.261 -4.844 1.00 0.00 C ATOM 67 CG LEU A 4 -8.508 12.195 -3.988 1.00 0.00 C ATOM 68 CD1 LEU A 4 -9.775 11.483 -3.530 1.00 0.00 C ATOM 69 CD2 LEU A 4 -7.715 12.695 -2.789 1.00 0.00 C ATOM 0 H LEU A 4 -5.759 11.305 -7.392 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.429 12.982 -5.246 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.277 10.827 -5.623 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.301 10.438 -4.220 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.795 13.054 -4.594 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.374 12.161 -2.922 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.352 11.171 -4.401 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.507 10.607 -2.939 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.340 13.358 -2.191 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.400 11.847 -2.181 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.836 13.239 -3.135 1.00 0.00 H new ATOM 81 N VAL A 5 -4.086 11.376 -5.787 1.00 0.00 N ATOM 82 CA VAL A 5 -2.795 10.807 -5.395 1.00 0.00 C ATOM 83 C VAL A 5 -1.653 11.484 -6.157 1.00 0.00 C ATOM 84 O VAL A 5 -1.884 12.359 -6.995 1.00 0.00 O ATOM 85 CB VAL A 5 -2.752 9.291 -5.647 1.00 0.00 C ATOM 86 CG1 VAL A 5 -3.786 8.575 -4.784 1.00 0.00 C ATOM 87 CG2 VAL A 5 -2.971 8.983 -7.120 1.00 0.00 C ATOM 0 H VAL A 5 -4.092 11.821 -6.705 1.00 0.00 H new ATOM 0 HA VAL A 5 -2.671 10.985 -4.327 1.00 0.00 H new ATOM 0 HB VAL A 5 -1.763 8.926 -5.369 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.741 7.503 -4.976 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.575 8.764 -3.731 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.782 8.945 -5.027 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.937 7.905 -7.275 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.944 9.363 -7.430 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.189 9.460 -7.712 1.00 0.00 H new ATOM 97 N VAL A 6 -0.418 11.080 -5.855 1.00 0.00 N ATOM 98 CA VAL A 6 0.750 11.662 -6.514 1.00 0.00 C ATOM 99 C VAL A 6 1.820 10.598 -6.817 1.00 0.00 C ATOM 100 O VAL A 6 1.619 9.756 -7.692 1.00 0.00 O ATOM 101 CB VAL A 6 1.352 12.817 -5.679 1.00 0.00 C ATOM 102 CG1 VAL A 6 0.566 14.099 -5.908 1.00 0.00 C ATOM 103 CG2 VAL A 6 1.381 12.465 -4.192 1.00 0.00 C ATOM 0 H VAL A 6 -0.203 10.360 -5.166 1.00 0.00 H new ATOM 0 HA VAL A 6 0.408 12.073 -7.464 1.00 0.00 H new ATOM 0 HB VAL A 6 2.380 12.972 -6.007 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.001 14.903 -5.314 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.605 14.366 -6.964 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.471 13.948 -5.610 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.809 13.295 -3.630 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.366 12.276 -3.843 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.989 11.573 -4.041 1.00 0.00 H new ATOM 113 N ASN A 7 2.957 10.643 -6.118 1.00 0.00 N ATOM 114 CA ASN A 7 4.030 9.676 -6.347 1.00 0.00 C ATOM 115 C ASN A 7 4.149 8.682 -5.192 1.00 0.00 C ATOM 116 O ASN A 7 4.261 7.480 -5.414 1.00 0.00 O ATOM 117 CB ASN A 7 5.361 10.408 -6.546 1.00 0.00 C ATOM 118 CG ASN A 7 5.259 11.546 -7.536 1.00 0.00 C ATOM 119 OD1 ASN A 7 4.702 12.667 -7.092 1.00 0.00 O flip ATOM 120 ND2 ASN A 7 5.674 11.422 -8.689 1.00 0.00 N flip ATOM 0 H ASN A 7 3.156 11.334 -5.394 1.00 0.00 H new ATOM 0 HA ASN A 7 3.785 9.113 -7.248 1.00 0.00 H new ATOM 0 HB2 ASN A 7 5.704 10.796 -5.587 1.00 0.00 H new ATOM 0 HB3 ASN A 7 6.113 9.698 -6.891 1.00 0.00 H new ATOM 0 HD21 ASN A 7 6.095 10.542 -8.988 1.00 0.00 H new ATOM 0 HD22 ASN A 7 5.597 12.199 -9.345 1.00 0.00 H new ATOM 127 N LYS A 8 4.124 9.205 -3.970 1.00 0.00 N ATOM 128 CA LYS A 8 4.229 8.365 -2.777 1.00 0.00 C ATOM 129 C LYS A 8 3.327 7.136 -2.890 1.00 0.00 C ATOM 130 O LYS A 8 3.615 6.083 -2.322 1.00 0.00 O ATOM 131 CB LYS A 8 3.859 9.178 -1.529 1.00 0.00 C ATOM 132 CG LYS A 8 3.504 8.328 -0.314 1.00 0.00 C ATOM 133 CD LYS A 8 4.089 8.912 0.963 1.00 0.00 C ATOM 134 CE LYS A 8 5.486 8.376 1.232 1.00 0.00 C ATOM 135 NZ LYS A 8 5.462 6.944 1.640 1.00 0.00 N ATOM 0 H LYS A 8 4.032 10.203 -3.778 1.00 0.00 H new ATOM 0 HA LYS A 8 5.260 8.022 -2.690 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.695 9.829 -1.272 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.014 9.824 -1.767 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.420 8.259 -0.221 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.877 7.314 -0.456 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.124 9.999 0.885 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.438 8.674 1.805 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.097 8.488 0.336 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.958 8.969 2.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.355 6.704 2.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.668 6.782 2.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.346 6.345 0.798 1.00 0.00 H new ATOM 149 N GLN A 9 2.233 7.287 -3.624 1.00 0.00 N ATOM 150 CA GLN A 9 1.276 6.206 -3.818 1.00 0.00 C ATOM 151 C GLN A 9 1.966 4.913 -4.258 1.00 0.00 C ATOM 152 O GLN A 9 1.690 3.836 -3.728 1.00 0.00 O ATOM 153 CB GLN A 9 0.258 6.610 -4.884 1.00 0.00 C ATOM 154 CG GLN A 9 -1.177 6.556 -4.410 1.00 0.00 C ATOM 155 CD GLN A 9 -1.386 7.302 -3.116 1.00 0.00 C ATOM 156 OE1 GLN A 9 -1.620 8.509 -3.115 1.00 0.00 O ATOM 157 NE2 GLN A 9 -1.296 6.581 -2.006 1.00 0.00 N ATOM 0 H GLN A 9 1.985 8.155 -4.098 1.00 0.00 H new ATOM 0 HA GLN A 9 0.781 6.025 -2.864 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.481 7.622 -5.221 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.370 5.954 -5.747 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -1.826 6.978 -5.178 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.474 5.516 -4.278 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.100 5.582 -2.062 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.423 7.026 -1.097 1.00 0.00 H new ATOM 166 N GLN A 10 2.844 5.029 -5.250 1.00 0.00 N ATOM 167 CA GLN A 10 3.558 3.875 -5.794 1.00 0.00 C ATOM 168 C GLN A 10 4.512 3.259 -4.776 1.00 0.00 C ATOM 169 O GLN A 10 4.516 2.044 -4.577 1.00 0.00 O ATOM 170 CB GLN A 10 4.332 4.280 -7.051 1.00 0.00 C ATOM 171 CG GLN A 10 3.609 3.940 -8.345 1.00 0.00 C ATOM 172 CD GLN A 10 3.992 4.860 -9.485 1.00 0.00 C ATOM 173 OE1 GLN A 10 4.648 5.878 -9.278 1.00 0.00 O ATOM 174 NE2 GLN A 10 3.581 4.502 -10.694 1.00 0.00 N ATOM 0 H GLN A 10 3.080 5.915 -5.697 1.00 0.00 H new ATOM 0 HA GLN A 10 2.813 3.121 -6.047 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.522 5.353 -7.021 1.00 0.00 H new ATOM 0 HB3 GLN A 10 5.303 3.784 -7.046 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.834 2.910 -8.623 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.533 3.998 -8.182 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.038 3.647 -10.816 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.808 5.082 -11.502 1.00 0.00 H new ATOM 183 N ASN A 11 5.327 4.098 -4.142 1.00 0.00 N ATOM 184 CA ASN A 11 6.297 3.630 -3.151 1.00 0.00 C ATOM 185 C ASN A 11 5.684 2.582 -2.222 1.00 0.00 C ATOM 186 O ASN A 11 6.298 1.552 -1.935 1.00 0.00 O ATOM 187 CB ASN A 11 6.826 4.815 -2.330 1.00 0.00 C ATOM 188 CG ASN A 11 8.326 4.991 -2.469 1.00 0.00 C ATOM 189 OD1 ASN A 11 8.942 4.458 -3.394 1.00 0.00 O ATOM 190 ND2 ASN A 11 8.923 5.740 -1.550 1.00 0.00 N ATOM 0 H ASN A 11 5.336 5.106 -4.296 1.00 0.00 H new ATOM 0 HA ASN A 11 7.124 3.163 -3.686 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.325 5.728 -2.651 1.00 0.00 H new ATOM 0 HB3 ASN A 11 6.576 4.666 -1.280 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.931 5.893 -1.593 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.374 6.162 -0.801 1.00 0.00 H new ATOM 197 N ALA A 12 4.471 2.852 -1.752 1.00 0.00 N ATOM 198 CA ALA A 12 3.787 1.934 -0.856 1.00 0.00 C ATOM 199 C ALA A 12 3.228 0.726 -1.607 1.00 0.00 C ATOM 200 O ALA A 12 3.133 -0.358 -1.047 1.00 0.00 O ATOM 201 CB ALA A 12 2.686 2.657 -0.098 1.00 0.00 C ATOM 0 H ALA A 12 3.945 3.696 -1.977 1.00 0.00 H new ATOM 0 HA ALA A 12 4.517 1.561 -0.138 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.183 1.957 0.569 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.119 3.468 0.487 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.965 3.066 -0.806 1.00 0.00 H new ATOM 207 N PHE A 13 2.874 0.911 -2.880 1.00 0.00 N ATOM 208 CA PHE A 13 2.339 -0.187 -3.696 1.00 0.00 C ATOM 209 C PHE A 13 3.210 -1.432 -3.550 1.00 0.00 C ATOM 210 O PHE A 13 2.717 -2.508 -3.211 1.00 0.00 O ATOM 211 CB PHE A 13 2.265 0.231 -5.165 1.00 0.00 C ATOM 212 CG PHE A 13 1.624 -0.798 -6.052 1.00 0.00 C ATOM 213 CD1 PHE A 13 2.371 -1.837 -6.583 1.00 0.00 C ATOM 214 CD2 PHE A 13 0.275 -0.727 -6.356 1.00 0.00 C ATOM 215 CE1 PHE A 13 1.786 -2.785 -7.400 1.00 0.00 C ATOM 216 CE2 PHE A 13 -0.318 -1.671 -7.173 1.00 0.00 C ATOM 217 CZ PHE A 13 0.439 -2.701 -7.696 1.00 0.00 C ATOM 0 H PHE A 13 2.946 1.804 -3.368 1.00 0.00 H new ATOM 0 HA PHE A 13 1.334 -0.420 -3.345 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.705 1.163 -5.241 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.273 0.434 -5.527 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.424 -1.907 -6.355 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.321 0.076 -5.949 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.380 -3.590 -7.806 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.371 -1.603 -7.402 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.021 -3.440 -8.335 1.00 0.00 H new ATOM 227 N TYR A 14 4.510 -1.274 -3.782 1.00 0.00 N ATOM 228 CA TYR A 14 5.441 -2.385 -3.648 1.00 0.00 C ATOM 229 C TYR A 14 5.477 -2.850 -2.200 1.00 0.00 C ATOM 230 O TYR A 14 5.625 -4.036 -1.929 1.00 0.00 O ATOM 231 CB TYR A 14 6.841 -1.978 -4.111 1.00 0.00 C ATOM 232 CG TYR A 14 6.857 -1.260 -5.442 1.00 0.00 C ATOM 233 CD1 TYR A 14 6.166 -1.769 -6.535 1.00 0.00 C ATOM 234 CD2 TYR A 14 7.562 -0.075 -5.606 1.00 0.00 C ATOM 235 CE1 TYR A 14 6.179 -1.116 -7.753 1.00 0.00 C ATOM 236 CE2 TYR A 14 7.580 0.583 -6.821 1.00 0.00 C ATOM 237 CZ TYR A 14 6.886 0.058 -7.892 1.00 0.00 C ATOM 238 OH TYR A 14 6.901 0.712 -9.102 1.00 0.00 O ATOM 0 H TYR A 14 4.939 -0.392 -4.062 1.00 0.00 H new ATOM 0 HA TYR A 14 5.102 -3.206 -4.280 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.291 -1.334 -3.355 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.464 -2.870 -4.182 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.610 -2.689 -6.431 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.105 0.339 -4.770 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.637 -1.525 -8.593 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.134 1.503 -6.932 1.00 0.00 H new ATOM 0 HH TYR A 14 7.445 1.524 -9.028 1.00 0.00 H new ATOM 248 N GLU A 15 5.309 -1.907 -1.273 1.00 0.00 N ATOM 249 CA GLU A 15 5.289 -2.241 0.146 1.00 0.00 C ATOM 250 C GLU A 15 4.041 -3.055 0.446 1.00 0.00 C ATOM 251 O GLU A 15 4.119 -4.123 1.044 1.00 0.00 O ATOM 252 CB GLU A 15 5.321 -0.975 1.004 1.00 0.00 C ATOM 253 CG GLU A 15 6.617 -0.188 0.878 1.00 0.00 C ATOM 254 CD GLU A 15 7.450 -0.228 2.143 1.00 0.00 C ATOM 255 OE1 GLU A 15 7.720 -1.342 2.642 1.00 0.00 O ATOM 256 OE2 GLU A 15 7.834 0.853 2.636 1.00 0.00 O ATOM 0 H GLU A 15 5.186 -0.916 -1.479 1.00 0.00 H new ATOM 0 HA GLU A 15 6.175 -2.828 0.388 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.487 -0.333 0.721 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.172 -1.250 2.048 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.202 -0.589 0.050 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.386 0.849 0.633 1.00 0.00 H new ATOM 263 N VAL A 16 2.893 -2.567 -0.029 1.00 0.00 N ATOM 264 CA VAL A 16 1.627 -3.276 0.132 1.00 0.00 C ATOM 265 C VAL A 16 1.855 -4.745 -0.157 1.00 0.00 C ATOM 266 O VAL A 16 1.425 -5.635 0.575 1.00 0.00 O ATOM 267 CB VAL A 16 0.584 -2.759 -0.867 1.00 0.00 C ATOM 268 CG1 VAL A 16 -0.712 -3.534 -0.737 1.00 0.00 C ATOM 269 CG2 VAL A 16 0.352 -1.266 -0.685 1.00 0.00 C ATOM 0 H VAL A 16 2.817 -1.681 -0.529 1.00 0.00 H new ATOM 0 HA VAL A 16 1.266 -3.119 1.149 1.00 0.00 H new ATOM 0 HB VAL A 16 0.969 -2.915 -1.875 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.438 -3.152 -1.454 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.526 -4.589 -0.936 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.105 -3.419 0.273 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.391 -0.923 -1.405 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.006 -1.074 0.326 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.287 -0.730 -0.846 1.00 0.00 H new ATOM 279 N LEU A 17 2.562 -4.953 -1.249 1.00 0.00 N ATOM 280 CA LEU A 17 2.923 -6.267 -1.722 1.00 0.00 C ATOM 281 C LEU A 17 4.098 -6.812 -0.901 1.00 0.00 C ATOM 282 O LEU A 17 4.181 -8.005 -0.609 1.00 0.00 O ATOM 283 CB LEU A 17 3.297 -6.151 -3.188 1.00 0.00 C ATOM 284 CG LEU A 17 2.194 -5.592 -4.081 1.00 0.00 C ATOM 285 CD1 LEU A 17 2.625 -5.645 -5.531 1.00 0.00 C ATOM 286 CD2 LEU A 17 0.896 -6.362 -3.886 1.00 0.00 C ATOM 0 H LEU A 17 2.906 -4.197 -1.841 1.00 0.00 H new ATOM 0 HA LEU A 17 2.088 -6.959 -1.609 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.176 -5.513 -3.276 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.580 -7.137 -3.557 1.00 0.00 H new ATOM 0 HG LEU A 17 2.017 -4.554 -3.801 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.831 -5.244 -6.161 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.529 -5.051 -5.664 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.825 -6.679 -5.813 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.125 -5.945 -4.533 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.054 -7.411 -4.138 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.579 -6.283 -2.846 1.00 0.00 H new ATOM 298 N ASN A 18 4.989 -5.892 -0.531 1.00 0.00 N ATOM 299 CA ASN A 18 6.182 -6.179 0.267 1.00 0.00 C ATOM 300 C ASN A 18 6.858 -7.493 -0.120 1.00 0.00 C ATOM 301 O ASN A 18 7.764 -7.515 -0.952 1.00 0.00 O ATOM 302 CB ASN A 18 5.840 -6.182 1.765 1.00 0.00 C ATOM 303 CG ASN A 18 7.051 -6.462 2.635 1.00 0.00 C ATOM 304 OD1 ASN A 18 7.074 -7.637 3.254 1.00 0.00 O flip ATOM 305 ND2 ASN A 18 7.954 -5.634 2.749 1.00 0.00 N flip ATOM 0 H ASN A 18 4.900 -4.907 -0.782 1.00 0.00 H new ATOM 0 HA ASN A 18 6.894 -5.382 0.056 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.414 -5.217 2.039 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.075 -6.934 1.959 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.895 -4.744 2.255 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.762 -5.838 3.338 1.00 0.00 H new ATOM 312 N MET A 19 6.437 -8.575 0.518 1.00 0.00 N ATOM 313 CA MET A 19 7.029 -9.887 0.274 1.00 0.00 C ATOM 314 C MET A 19 6.002 -10.901 -0.225 1.00 0.00 C ATOM 315 O MET A 19 4.797 -10.650 -0.188 1.00 0.00 O ATOM 316 CB MET A 19 7.675 -10.396 1.564 1.00 0.00 C ATOM 317 CG MET A 19 9.190 -10.262 1.583 1.00 0.00 C ATOM 318 SD MET A 19 9.984 -11.519 2.602 1.00 0.00 S ATOM 319 CE MET A 19 11.653 -10.877 2.691 1.00 0.00 C ATOM 0 H MET A 19 5.687 -8.573 1.210 1.00 0.00 H new ATOM 0 HA MET A 19 7.780 -9.775 -0.508 1.00 0.00 H new ATOM 0 HB2 MET A 19 7.260 -9.847 2.409 1.00 0.00 H new ATOM 0 HB3 MET A 19 7.410 -11.444 1.704 1.00 0.00 H new ATOM 0 HG2 MET A 19 9.570 -10.332 0.564 1.00 0.00 H new ATOM 0 HG3 MET A 19 9.459 -9.274 1.956 1.00 0.00 H new ATOM 0 HE1 MET A 19 12.269 -11.547 3.291 1.00 0.00 H new ATOM 0 HE2 MET A 19 12.069 -10.804 1.686 1.00 0.00 H new ATOM 0 HE3 MET A 19 11.639 -9.889 3.150 1.00 0.00 H new ATOM 329 N PRO A 20 6.476 -12.071 -0.698 1.00 0.00 N ATOM 330 CA PRO A 20 5.603 -13.135 -1.205 1.00 0.00 C ATOM 331 C PRO A 20 4.674 -13.684 -0.126 1.00 0.00 C ATOM 332 O PRO A 20 3.596 -14.197 -0.429 1.00 0.00 O ATOM 333 CB PRO A 20 6.576 -14.219 -1.673 1.00 0.00 C ATOM 334 CG PRO A 20 7.848 -13.936 -0.952 1.00 0.00 C ATOM 335 CD PRO A 20 7.899 -12.448 -0.775 1.00 0.00 C ATOM 0 HA PRO A 20 4.945 -12.772 -1.995 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.201 -15.215 -1.435 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.718 -14.181 -2.753 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.872 -14.445 0.012 1.00 0.00 H new ATOM 0 HG3 PRO A 20 8.707 -14.291 -1.521 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.440 -12.168 0.129 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.401 -11.960 -1.610 1.00 0.00 H new ATOM 343 N ASN A 21 5.090 -13.566 1.135 1.00 0.00 N ATOM 344 CA ASN A 21 4.279 -14.044 2.255 1.00 0.00 C ATOM 345 C ASN A 21 2.840 -13.552 2.112 1.00 0.00 C ATOM 346 O ASN A 21 1.899 -14.206 2.560 1.00 0.00 O ATOM 347 CB ASN A 21 4.861 -13.567 3.587 1.00 0.00 C ATOM 348 CG ASN A 21 6.364 -13.759 3.666 1.00 0.00 C ATOM 349 OD1 ASN A 21 7.128 -12.797 3.603 1.00 0.00 O ATOM 350 ND2 ASN A 21 6.795 -15.008 3.802 1.00 0.00 N ATOM 0 H ASN A 21 5.979 -13.146 1.406 1.00 0.00 H new ATOM 0 HA ASN A 21 4.287 -15.134 2.242 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.625 -12.512 3.726 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.385 -14.110 4.403 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.795 -15.199 3.858 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.126 -15.776 3.850 1.00 0.00 H new ATOM 357 N LEU A 22 2.688 -12.399 1.468 1.00 0.00 N ATOM 358 CA LEU A 22 1.377 -11.809 1.241 1.00 0.00 C ATOM 359 C LEU A 22 1.201 -11.475 -0.235 1.00 0.00 C ATOM 360 O LEU A 22 2.179 -11.395 -0.976 1.00 0.00 O ATOM 361 CB LEU A 22 1.201 -10.555 2.111 1.00 0.00 C ATOM 362 CG LEU A 22 0.757 -9.274 1.389 1.00 0.00 C ATOM 363 CD1 LEU A 22 -0.502 -8.728 2.031 1.00 0.00 C ATOM 364 CD2 LEU A 22 1.866 -8.233 1.412 1.00 0.00 C ATOM 0 H LEU A 22 3.463 -11.853 1.093 1.00 0.00 H new ATOM 0 HA LEU A 22 0.610 -12.530 1.523 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.470 -10.779 2.888 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.147 -10.353 2.613 1.00 0.00 H new ATOM 0 HG LEU A 22 0.543 -9.515 0.348 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.810 -7.820 1.513 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.296 -9.471 1.964 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.307 -8.500 3.079 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.531 -7.333 0.895 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.113 -7.988 2.445 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.749 -8.631 0.912 1.00 0.00 H new ATOM 376 N ASN A 23 -0.056 -11.259 -0.636 1.00 0.00 N ATOM 377 CA ASN A 23 -0.403 -10.904 -2.018 1.00 0.00 C ATOM 378 C ASN A 23 -1.764 -11.494 -2.382 1.00 0.00 C ATOM 379 O ASN A 23 -1.921 -12.160 -3.406 1.00 0.00 O ATOM 380 CB ASN A 23 0.662 -11.379 -3.024 1.00 0.00 C ATOM 381 CG ASN A 23 0.273 -11.108 -4.467 1.00 0.00 C ATOM 382 OD1 ASN A 23 0.289 -9.964 -4.922 1.00 0.00 O ATOM 383 ND2 ASN A 23 -0.075 -12.162 -5.195 1.00 0.00 N ATOM 0 H ASN A 23 -0.861 -11.325 -0.013 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.446 -9.816 -2.076 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.607 -10.881 -2.808 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.828 -12.448 -2.892 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.343 -12.041 -6.172 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.074 -13.093 -4.778 1.00 0.00 H new ATOM 390 N GLU A 24 -2.745 -11.238 -1.531 1.00 0.00 N ATOM 391 CA GLU A 24 -4.099 -11.732 -1.755 1.00 0.00 C ATOM 392 C GLU A 24 -5.166 -10.655 -1.503 1.00 0.00 C ATOM 393 O GLU A 24 -5.532 -9.913 -2.414 1.00 0.00 O ATOM 394 CB GLU A 24 -4.355 -12.968 -0.882 1.00 0.00 C ATOM 395 CG GLU A 24 -5.818 -13.385 -0.815 1.00 0.00 C ATOM 396 CD GLU A 24 -5.987 -14.887 -0.722 1.00 0.00 C ATOM 397 OE1 GLU A 24 -5.978 -15.419 0.408 1.00 0.00 O ATOM 398 OE2 GLU A 24 -6.134 -15.535 -1.780 1.00 0.00 O ATOM 0 H GLU A 24 -2.631 -10.691 -0.678 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.179 -12.010 -2.806 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.767 -13.801 -1.268 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -3.998 -12.767 0.128 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.288 -12.915 0.049 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.338 -13.018 -1.699 1.00 0.00 H new ATOM 405 N ASP A 25 -5.683 -10.599 -0.282 1.00 0.00 N ATOM 406 CA ASP A 25 -6.732 -9.644 0.074 1.00 0.00 C ATOM 407 C ASP A 25 -6.178 -8.325 0.606 1.00 0.00 C ATOM 408 O ASP A 25 -6.620 -7.246 0.213 1.00 0.00 O ATOM 409 CB ASP A 25 -7.648 -10.274 1.120 1.00 0.00 C ATOM 410 CG ASP A 25 -9.074 -10.404 0.639 1.00 0.00 C ATOM 411 OD1 ASP A 25 -9.813 -9.396 0.675 1.00 0.00 O ATOM 412 OD2 ASP A 25 -9.465 -11.517 0.222 1.00 0.00 O ATOM 0 H ASP A 25 -5.393 -11.206 0.484 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.285 -9.412 -0.836 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.266 -11.260 1.385 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.628 -9.670 2.027 1.00 0.00 H new ATOM 417 N GLN A 26 -5.242 -8.431 1.538 1.00 0.00 N ATOM 418 CA GLN A 26 -4.640 -7.266 2.187 1.00 0.00 C ATOM 419 C GLN A 26 -4.350 -6.127 1.227 1.00 0.00 C ATOM 420 O GLN A 26 -4.554 -4.958 1.553 1.00 0.00 O ATOM 421 CB GLN A 26 -3.352 -7.662 2.893 1.00 0.00 C ATOM 422 CG GLN A 26 -3.551 -7.981 4.365 1.00 0.00 C ATOM 423 CD GLN A 26 -4.163 -6.826 5.134 1.00 0.00 C ATOM 424 OE1 GLN A 26 -4.197 -5.693 4.653 1.00 0.00 O ATOM 425 NE2 GLN A 26 -4.650 -7.108 6.337 1.00 0.00 N ATOM 0 H GLN A 26 -4.876 -9.324 1.868 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.376 -6.906 2.906 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.924 -8.531 2.394 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.629 -6.852 2.798 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.193 -8.857 4.460 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.590 -8.241 4.810 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.601 -8.061 6.697 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.073 -6.371 6.901 1.00 0.00 H new ATOM 434 N ARG A 27 -3.857 -6.469 0.059 1.00 0.00 N ATOM 435 CA ARG A 27 -3.519 -5.462 -0.933 1.00 0.00 C ATOM 436 C ARG A 27 -4.753 -5.010 -1.686 1.00 0.00 C ATOM 437 O ARG A 27 -4.801 -3.897 -2.198 1.00 0.00 O ATOM 438 CB ARG A 27 -2.457 -5.975 -1.894 1.00 0.00 C ATOM 439 CG ARG A 27 -1.308 -6.680 -1.184 1.00 0.00 C ATOM 440 CD ARG A 27 -1.697 -8.089 -0.771 1.00 0.00 C ATOM 441 NE ARG A 27 -2.650 -8.684 -1.714 1.00 0.00 N ATOM 442 CZ ARG A 27 -2.444 -8.794 -3.032 1.00 0.00 C ATOM 443 NH1 ARG A 27 -1.280 -8.446 -3.563 1.00 0.00 N ATOM 444 NH2 ARG A 27 -3.399 -9.272 -3.818 1.00 0.00 N ATOM 0 H ARG A 27 -3.680 -7.431 -0.231 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.108 -4.600 -0.407 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.917 -6.664 -2.603 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.063 -5.139 -2.472 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.440 -6.718 -1.842 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.016 -6.108 -0.303 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.804 -8.712 -0.714 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.136 -8.068 0.227 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.530 -9.038 -1.340 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.533 -8.091 -2.966 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.132 -8.533 -4.568 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.293 -9.557 -3.419 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.239 -9.355 -4.822 1.00 0.00 H new ATOM 458 N ASN A 28 -5.768 -5.860 -1.743 1.00 0.00 N ATOM 459 CA ASN A 28 -6.996 -5.482 -2.426 1.00 0.00 C ATOM 460 C ASN A 28 -7.499 -4.152 -1.869 1.00 0.00 C ATOM 461 O ASN A 28 -7.888 -3.252 -2.617 1.00 0.00 O ATOM 462 CB ASN A 28 -8.062 -6.567 -2.259 1.00 0.00 C ATOM 463 CG ASN A 28 -8.939 -6.698 -3.480 1.00 0.00 C ATOM 464 OD1 ASN A 28 -9.871 -5.917 -3.675 1.00 0.00 O ATOM 465 ND2 ASN A 28 -8.653 -7.692 -4.312 1.00 0.00 N ATOM 0 H ASN A 28 -5.768 -6.795 -1.335 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.790 -5.371 -3.491 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.577 -7.522 -2.058 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.681 -6.335 -1.392 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.215 -7.832 -5.152 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.871 -8.316 -4.112 1.00 0.00 H new ATOM 472 N ALA A 29 -7.451 -4.029 -0.546 1.00 0.00 N ATOM 473 CA ALA A 29 -7.875 -2.807 0.125 1.00 0.00 C ATOM 474 C ALA A 29 -6.716 -1.822 0.222 1.00 0.00 C ATOM 475 O ALA A 29 -6.905 -0.612 0.109 1.00 0.00 O ATOM 476 CB ALA A 29 -8.420 -3.126 1.510 1.00 0.00 C ATOM 0 H ALA A 29 -7.122 -4.762 0.082 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.669 -2.347 -0.463 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.733 -2.204 1.999 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.275 -3.796 1.419 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.643 -3.607 2.105 1.00 0.00 H new ATOM 482 N PHE A 30 -5.512 -2.354 0.420 1.00 0.00 N ATOM 483 CA PHE A 30 -4.318 -1.526 0.521 1.00 0.00 C ATOM 484 C PHE A 30 -4.017 -0.862 -0.817 1.00 0.00 C ATOM 485 O PHE A 30 -3.835 0.352 -0.882 1.00 0.00 O ATOM 486 CB PHE A 30 -3.127 -2.358 1.000 1.00 0.00 C ATOM 487 CG PHE A 30 -3.047 -2.465 2.488 1.00 0.00 C ATOM 488 CD1 PHE A 30 -4.169 -2.759 3.247 1.00 0.00 C ATOM 489 CD2 PHE A 30 -1.844 -2.256 3.126 1.00 0.00 C ATOM 490 CE1 PHE A 30 -4.082 -2.838 4.622 1.00 0.00 C ATOM 491 CE2 PHE A 30 -1.751 -2.334 4.492 1.00 0.00 C ATOM 492 CZ PHE A 30 -2.871 -2.624 5.247 1.00 0.00 C ATOM 0 H PHE A 30 -5.340 -3.355 0.513 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.499 -0.742 1.256 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.195 -3.359 0.573 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.206 -1.913 0.624 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.118 -2.927 2.759 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.964 -2.028 2.543 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.960 -3.067 5.208 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.801 -2.168 4.978 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.799 -2.683 6.323 1.00 0.00 H new ATOM 502 N ILE A 31 -3.997 -1.644 -1.893 1.00 0.00 N ATOM 503 CA ILE A 31 -3.749 -1.098 -3.212 1.00 0.00 C ATOM 504 C ILE A 31 -4.704 0.064 -3.471 1.00 0.00 C ATOM 505 O ILE A 31 -4.312 1.094 -4.019 1.00 0.00 O ATOM 506 CB ILE A 31 -3.925 -2.170 -4.310 1.00 0.00 C ATOM 507 CG1 ILE A 31 -2.946 -3.332 -4.098 1.00 0.00 C ATOM 508 CG2 ILE A 31 -3.715 -1.546 -5.676 1.00 0.00 C ATOM 509 CD1 ILE A 31 -3.418 -4.635 -4.706 1.00 0.00 C ATOM 0 H ILE A 31 -4.149 -2.652 -1.872 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.717 -0.747 -3.246 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.939 -2.566 -4.251 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.981 -3.067 -4.529 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.789 -3.474 -3.029 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.840 -2.307 -6.447 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.445 -0.751 -5.829 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.709 -1.131 -5.736 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.678 -5.413 -4.519 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.369 -4.923 -4.257 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.548 -4.509 -5.781 1.00 0.00 H new ATOM 521 N GLN A 32 -5.956 -0.104 -3.047 1.00 0.00 N ATOM 522 CA GLN A 32 -6.958 0.940 -3.210 1.00 0.00 C ATOM 523 C GLN A 32 -6.676 2.092 -2.250 1.00 0.00 C ATOM 524 O GLN A 32 -6.871 3.259 -2.587 1.00 0.00 O ATOM 525 CB GLN A 32 -8.361 0.382 -2.962 1.00 0.00 C ATOM 526 CG GLN A 32 -8.776 -0.672 -3.972 1.00 0.00 C ATOM 527 CD GLN A 32 -10.178 -1.196 -3.731 1.00 0.00 C ATOM 528 OE1 GLN A 32 -10.470 -1.542 -2.483 1.00 0.00 O flip ATOM 529 NE2 GLN A 32 -10.986 -1.285 -4.655 1.00 0.00 N flip ATOM 0 H GLN A 32 -6.296 -0.950 -2.590 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.908 1.310 -4.234 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.402 -0.048 -1.961 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.080 1.201 -2.986 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -8.718 -0.250 -4.975 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.071 -1.502 -3.934 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -10.715 -1.007 -5.598 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -11.927 -1.637 -4.478 1.00 0.00 H new ATOM 538 N SER A 33 -6.204 1.750 -1.051 1.00 0.00 N ATOM 539 CA SER A 33 -5.878 2.754 -0.040 1.00 0.00 C ATOM 540 C SER A 33 -4.926 3.798 -0.612 1.00 0.00 C ATOM 541 O SER A 33 -4.942 4.960 -0.205 1.00 0.00 O ATOM 542 CB SER A 33 -5.262 2.099 1.192 1.00 0.00 C ATOM 543 OG SER A 33 -6.256 1.770 2.146 1.00 0.00 O ATOM 0 H SER A 33 -6.039 0.787 -0.757 1.00 0.00 H new ATOM 0 HA SER A 33 -6.802 3.249 0.257 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.724 1.198 0.898 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.533 2.774 1.640 1.00 0.00 H new ATOM 0 HG SER A 33 -6.749 0.979 1.845 1.00 0.00 H new ATOM 549 N LEU A 34 -4.112 3.378 -1.572 1.00 0.00 N ATOM 550 CA LEU A 34 -3.164 4.274 -2.220 1.00 0.00 C ATOM 551 C LEU A 34 -3.917 5.284 -3.079 1.00 0.00 C ATOM 552 O LEU A 34 -3.812 6.496 -2.896 1.00 0.00 O ATOM 553 CB LEU A 34 -2.235 3.466 -3.143 1.00 0.00 C ATOM 554 CG LEU A 34 -1.001 2.844 -2.486 1.00 0.00 C ATOM 555 CD1 LEU A 34 -1.440 2.020 -1.297 1.00 0.00 C ATOM 556 CD2 LEU A 34 -0.258 1.973 -3.487 1.00 0.00 C ATOM 0 H LEU A 34 -4.090 2.419 -1.920 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.585 4.786 -1.451 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.818 2.667 -3.601 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.901 4.119 -3.949 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.327 3.633 -2.152 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.567 1.573 -0.822 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.954 2.660 -0.581 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.116 1.232 -1.630 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.618 1.536 -3.009 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.916 1.177 -3.836 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.057 2.581 -4.335 1.00 0.00 H new ATOM 568 N LYS A 35 -4.672 4.747 -4.031 1.00 0.00 N ATOM 569 CA LYS A 35 -5.455 5.551 -4.970 1.00 0.00 C ATOM 570 C LYS A 35 -6.244 6.662 -4.280 1.00 0.00 C ATOM 571 O LYS A 35 -6.580 7.662 -4.903 1.00 0.00 O ATOM 572 CB LYS A 35 -6.412 4.654 -5.756 1.00 0.00 C ATOM 573 CG LYS A 35 -6.957 5.298 -7.013 1.00 0.00 C ATOM 574 CD LYS A 35 -5.851 5.582 -8.023 1.00 0.00 C ATOM 575 CE LYS A 35 -6.075 4.824 -9.322 1.00 0.00 C ATOM 576 NZ LYS A 35 -6.687 5.688 -10.372 1.00 0.00 N ATOM 0 H LYS A 35 -4.760 3.741 -4.176 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.746 6.028 -5.647 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.894 3.734 -6.025 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.245 4.374 -5.111 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.703 4.643 -7.464 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -7.463 6.228 -6.756 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.809 6.652 -8.227 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.888 5.301 -7.598 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.124 4.433 -9.683 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.722 3.967 -9.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.823 5.134 -11.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.607 6.041 -10.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.058 6.493 -10.569 1.00 0.00 H new ATOM 590 N ASP A 36 -6.552 6.480 -3.003 1.00 0.00 N ATOM 591 CA ASP A 36 -7.315 7.480 -2.268 1.00 0.00 C ATOM 592 C ASP A 36 -6.453 8.684 -1.904 1.00 0.00 C ATOM 593 O ASP A 36 -6.855 9.827 -2.115 1.00 0.00 O ATOM 594 CB ASP A 36 -7.920 6.867 -1.003 1.00 0.00 C ATOM 595 CG ASP A 36 -9.028 7.721 -0.418 1.00 0.00 C ATOM 596 OD1 ASP A 36 -10.125 7.759 -1.013 1.00 0.00 O ATOM 597 OD2 ASP A 36 -8.798 8.352 0.635 1.00 0.00 O ATOM 0 H ASP A 36 -6.289 5.658 -2.459 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.119 7.825 -2.918 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -8.312 5.877 -1.235 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -7.136 6.733 -0.257 1.00 0.00 H new ATOM 602 N ASP A 37 -5.272 8.426 -1.358 1.00 0.00 N ATOM 603 CA ASP A 37 -4.369 9.503 -0.971 1.00 0.00 C ATOM 604 C ASP A 37 -2.954 8.978 -0.747 1.00 0.00 C ATOM 605 O ASP A 37 -2.765 7.841 -0.318 1.00 0.00 O ATOM 606 CB ASP A 37 -4.880 10.191 0.297 1.00 0.00 C ATOM 607 CG ASP A 37 -5.037 11.690 0.116 1.00 0.00 C ATOM 608 OD1 ASP A 37 -5.263 12.128 -1.030 1.00 0.00 O ATOM 609 OD2 ASP A 37 -4.933 12.422 1.122 1.00 0.00 O ATOM 0 H ASP A 37 -4.918 7.487 -1.174 1.00 0.00 H new ATOM 0 HA ASP A 37 -4.339 10.228 -1.784 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -5.840 9.759 0.580 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.189 9.997 1.117 1.00 0.00 H new ATOM 614 N PRO A 38 -1.938 9.811 -1.031 1.00 0.00 N ATOM 615 CA PRO A 38 -0.539 9.435 -0.853 1.00 0.00 C ATOM 616 C PRO A 38 -0.104 9.591 0.595 1.00 0.00 C ATOM 617 O PRO A 38 0.727 8.832 1.091 1.00 0.00 O ATOM 618 CB PRO A 38 0.199 10.414 -1.753 1.00 0.00 C ATOM 619 CG PRO A 38 -0.655 11.637 -1.760 1.00 0.00 C ATOM 620 CD PRO A 38 -2.076 11.186 -1.534 1.00 0.00 C ATOM 0 HA PRO A 38 -0.345 8.392 -1.101 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.197 10.629 -1.370 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.323 10.012 -2.758 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -0.342 12.330 -0.979 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.565 12.165 -2.709 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -2.588 11.825 -0.814 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -2.656 11.217 -2.456 1.00 0.00 H new ATOM 628 N SER A 39 -0.698 10.563 1.285 1.00 0.00 N ATOM 629 CA SER A 39 -0.391 10.786 2.691 1.00 0.00 C ATOM 630 C SER A 39 -0.678 9.512 3.475 1.00 0.00 C ATOM 631 O SER A 39 -0.026 9.217 4.477 1.00 0.00 O ATOM 632 CB SER A 39 -1.221 11.947 3.245 1.00 0.00 C ATOM 633 OG SER A 39 -1.290 13.015 2.314 1.00 0.00 O ATOM 0 H SER A 39 -1.389 11.203 0.894 1.00 0.00 H new ATOM 0 HA SER A 39 0.663 11.045 2.791 1.00 0.00 H new ATOM 0 HB2 SER A 39 -2.227 11.599 3.480 1.00 0.00 H new ATOM 0 HB3 SER A 39 -0.780 12.301 4.177 1.00 0.00 H new ATOM 0 HG SER A 39 -1.827 13.743 2.691 1.00 0.00 H new ATOM 639 N GLN A 40 -1.651 8.746 2.984 1.00 0.00 N ATOM 640 CA GLN A 40 -2.030 7.483 3.598 1.00 0.00 C ATOM 641 C GLN A 40 -1.208 6.342 3.002 1.00 0.00 C ATOM 642 O GLN A 40 -1.200 5.233 3.525 1.00 0.00 O ATOM 643 CB GLN A 40 -3.523 7.207 3.392 1.00 0.00 C ATOM 644 CG GLN A 40 -4.392 8.461 3.423 1.00 0.00 C ATOM 645 CD GLN A 40 -5.559 8.334 4.381 1.00 0.00 C ATOM 646 OE1 GLN A 40 -5.905 7.235 4.816 1.00 0.00 O ATOM 647 NE2 GLN A 40 -6.174 9.462 4.719 1.00 0.00 N ATOM 0 H GLN A 40 -2.194 8.985 2.154 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.832 7.550 4.668 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -3.661 6.704 2.435 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.866 6.520 4.165 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.781 9.316 3.712 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -4.769 8.663 2.420 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -5.855 10.352 4.335 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -6.965 9.438 5.362 1.00 0.00 H new ATOM 656 N SER A 41 -0.508 6.623 1.905 1.00 0.00 N ATOM 657 CA SER A 41 0.318 5.616 1.257 1.00 0.00 C ATOM 658 C SER A 41 1.298 5.010 2.250 1.00 0.00 C ATOM 659 O SER A 41 1.742 3.879 2.094 1.00 0.00 O ATOM 660 CB SER A 41 1.087 6.216 0.083 1.00 0.00 C ATOM 661 OG SER A 41 1.207 5.288 -0.980 1.00 0.00 O ATOM 0 H SER A 41 -0.498 7.536 1.451 1.00 0.00 H new ATOM 0 HA SER A 41 -0.343 4.834 0.882 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.576 7.112 -0.269 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.079 6.524 0.414 1.00 0.00 H new ATOM 0 HG SER A 41 2.081 5.396 -1.411 1.00 0.00 H new ATOM 667 N ALA A 42 1.626 5.770 3.282 1.00 0.00 N ATOM 668 CA ALA A 42 2.536 5.291 4.303 1.00 0.00 C ATOM 669 C ALA A 42 1.812 4.327 5.238 1.00 0.00 C ATOM 670 O ALA A 42 2.432 3.493 5.897 1.00 0.00 O ATOM 671 CB ALA A 42 3.129 6.456 5.082 1.00 0.00 C ATOM 0 H ALA A 42 1.276 6.716 3.432 1.00 0.00 H new ATOM 0 HA ALA A 42 3.355 4.758 3.820 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.809 6.076 5.844 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.675 7.109 4.401 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.328 7.019 5.560 1.00 0.00 H new ATOM 677 N ASN A 43 0.487 4.450 5.279 1.00 0.00 N ATOM 678 CA ASN A 43 -0.345 3.601 6.114 1.00 0.00 C ATOM 679 C ASN A 43 -0.393 2.203 5.533 1.00 0.00 C ATOM 680 O ASN A 43 -0.202 1.207 6.231 1.00 0.00 O ATOM 681 CB ASN A 43 -1.760 4.166 6.150 1.00 0.00 C ATOM 682 CG ASN A 43 -1.885 5.365 7.069 1.00 0.00 C ATOM 683 OD1 ASN A 43 -1.188 6.367 6.901 1.00 0.00 O ATOM 684 ND2 ASN A 43 -2.776 5.271 8.049 1.00 0.00 N ATOM 0 H ASN A 43 -0.033 5.139 4.736 1.00 0.00 H new ATOM 0 HA ASN A 43 0.072 3.566 7.120 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.059 4.453 5.142 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.450 3.388 6.478 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.904 6.047 8.698 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -3.333 4.423 8.152 1.00 0.00 H new ATOM 691 N VAL A 44 -0.637 2.154 4.235 1.00 0.00 N ATOM 692 CA VAL A 44 -0.703 0.904 3.509 1.00 0.00 C ATOM 693 C VAL A 44 0.614 0.147 3.617 1.00 0.00 C ATOM 694 O VAL A 44 0.634 -1.024 3.972 1.00 0.00 O ATOM 695 CB VAL A 44 -1.025 1.130 2.026 1.00 0.00 C ATOM 696 CG1 VAL A 44 -2.517 1.050 1.791 1.00 0.00 C ATOM 697 CG2 VAL A 44 -0.489 2.461 1.542 1.00 0.00 C ATOM 0 H VAL A 44 -0.794 2.980 3.658 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.503 0.317 3.959 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.534 0.342 1.455 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.728 1.213 0.734 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.880 0.065 2.086 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.020 1.814 2.383 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.734 2.590 0.488 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.940 3.267 2.121 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.593 2.485 1.669 1.00 0.00 H new ATOM 707 N LEU A 45 1.713 0.832 3.314 1.00 0.00 N ATOM 708 CA LEU A 45 3.034 0.224 3.383 1.00 0.00 C ATOM 709 C LEU A 45 3.381 -0.126 4.824 1.00 0.00 C ATOM 710 O LEU A 45 3.912 -1.202 5.101 1.00 0.00 O ATOM 711 CB LEU A 45 4.105 1.144 2.782 1.00 0.00 C ATOM 712 CG LEU A 45 4.238 2.527 3.425 1.00 0.00 C ATOM 713 CD1 LEU A 45 5.062 2.448 4.705 1.00 0.00 C ATOM 714 CD2 LEU A 45 4.868 3.508 2.445 1.00 0.00 C ATOM 0 H LEU A 45 1.713 1.808 3.019 1.00 0.00 H new ATOM 0 HA LEU A 45 3.013 -0.692 2.793 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.069 0.639 2.849 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.888 1.277 1.722 1.00 0.00 H new ATOM 0 HG LEU A 45 3.241 2.885 3.682 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.145 3.441 5.146 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.574 1.777 5.411 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.058 2.070 4.474 1.00 0.00 H new ATOM 0 HD21 LEU A 45 4.956 4.487 2.916 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.858 3.152 2.160 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.241 3.588 1.557 1.00 0.00 H new ATOM 725 N ALA A 46 3.059 0.781 5.747 1.00 0.00 N ATOM 726 CA ALA A 46 3.321 0.549 7.161 1.00 0.00 C ATOM 727 C ALA A 46 2.726 -0.788 7.576 1.00 0.00 C ATOM 728 O ALA A 46 3.416 -1.669 8.104 1.00 0.00 O ATOM 729 CB ALA A 46 2.733 1.678 7.998 1.00 0.00 C ATOM 0 H ALA A 46 2.619 1.677 5.539 1.00 0.00 H new ATOM 0 HA ALA A 46 4.398 0.525 7.328 1.00 0.00 H new ATOM 0 HB1 ALA A 46 2.936 1.493 9.053 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.186 2.624 7.702 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.656 1.726 7.839 1.00 0.00 H new ATOM 735 N GLU A 47 1.446 -0.954 7.288 1.00 0.00 N ATOM 736 CA GLU A 47 0.771 -2.196 7.590 1.00 0.00 C ATOM 737 C GLU A 47 1.217 -3.254 6.606 1.00 0.00 C ATOM 738 O GLU A 47 1.283 -4.431 6.947 1.00 0.00 O ATOM 739 CB GLU A 47 -0.745 -2.021 7.538 1.00 0.00 C ATOM 740 CG GLU A 47 -1.315 -1.290 8.743 1.00 0.00 C ATOM 741 CD GLU A 47 -2.407 -2.076 9.442 1.00 0.00 C ATOM 742 OE1 GLU A 47 -3.570 -2.002 8.996 1.00 0.00 O ATOM 743 OE2 GLU A 47 -2.096 -2.770 10.433 1.00 0.00 O ATOM 0 H GLU A 47 0.859 -0.245 6.847 1.00 0.00 H new ATOM 0 HA GLU A 47 1.032 -2.506 8.602 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.008 -1.473 6.633 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.213 -3.002 7.464 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.512 -1.083 9.451 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.714 -0.327 8.423 1.00 0.00 H new ATOM 750 N ALA A 48 1.551 -2.828 5.383 1.00 0.00 N ATOM 751 CA ALA A 48 2.014 -3.761 4.367 1.00 0.00 C ATOM 752 C ALA A 48 3.135 -4.640 4.910 1.00 0.00 C ATOM 753 O ALA A 48 3.353 -5.759 4.444 1.00 0.00 O ATOM 754 CB ALA A 48 2.493 -3.024 3.135 1.00 0.00 C ATOM 0 H ALA A 48 1.508 -1.855 5.081 1.00 0.00 H new ATOM 0 HA ALA A 48 1.171 -4.395 4.091 1.00 0.00 H new ATOM 0 HB1 ALA A 48 2.834 -3.743 2.390 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.674 -2.435 2.722 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.316 -2.362 3.404 1.00 0.00 H new ATOM 760 N GLN A 49 3.846 -4.127 5.902 1.00 0.00 N ATOM 761 CA GLN A 49 4.937 -4.864 6.510 1.00 0.00 C ATOM 762 C GLN A 49 4.407 -5.806 7.580 1.00 0.00 C ATOM 763 O GLN A 49 4.970 -6.876 7.811 1.00 0.00 O ATOM 764 CB GLN A 49 5.952 -3.900 7.115 1.00 0.00 C ATOM 765 CG GLN A 49 6.994 -3.412 6.123 1.00 0.00 C ATOM 766 CD GLN A 49 8.409 -3.525 6.657 1.00 0.00 C ATOM 767 OE1 GLN A 49 8.997 -4.606 6.667 1.00 0.00 O ATOM 768 NE2 GLN A 49 8.963 -2.405 7.105 1.00 0.00 N ATOM 0 H GLN A 49 3.685 -3.202 6.302 1.00 0.00 H new ATOM 0 HA GLN A 49 5.430 -5.455 5.738 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.423 -3.040 7.526 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.457 -4.392 7.947 1.00 0.00 H new ATOM 0 HG2 GLN A 49 6.911 -3.989 5.202 1.00 0.00 H new ATOM 0 HG3 GLN A 49 6.788 -2.372 5.868 1.00 0.00 H new ATOM 0 HE21 GLN A 49 8.439 -1.530 7.078 1.00 0.00 H new ATOM 0 HE22 GLN A 49 9.913 -2.419 7.476 1.00 0.00 H new ATOM 777 N LYS A 50 3.313 -5.413 8.227 1.00 0.00 N ATOM 778 CA LYS A 50 2.719 -6.250 9.263 1.00 0.00 C ATOM 779 C LYS A 50 1.966 -7.414 8.633 1.00 0.00 C ATOM 780 O LYS A 50 2.271 -8.574 8.888 1.00 0.00 O ATOM 781 CB LYS A 50 1.772 -5.430 10.147 1.00 0.00 C ATOM 782 CG LYS A 50 0.869 -6.281 11.031 1.00 0.00 C ATOM 783 CD LYS A 50 -0.098 -5.422 11.829 1.00 0.00 C ATOM 784 CE LYS A 50 0.625 -4.594 12.878 1.00 0.00 C ATOM 785 NZ LYS A 50 -0.324 -3.904 13.793 1.00 0.00 N ATOM 0 H LYS A 50 2.826 -4.533 8.055 1.00 0.00 H new ATOM 0 HA LYS A 50 3.522 -6.642 9.887 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.362 -4.766 10.778 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.152 -4.798 9.511 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.309 -6.983 10.413 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.479 -6.873 11.713 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -0.641 -4.761 11.154 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.837 -6.060 12.314 1.00 0.00 H new ATOM 0 HE2 LYS A 50 1.284 -5.239 13.459 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.256 -3.855 12.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.209 -3.350 14.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.937 -3.269 13.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.909 -4.610 14.283 1.00 0.00 H new ATOM 799 N LEU A 51 0.978 -7.083 7.810 1.00 0.00 N ATOM 800 CA LEU A 51 0.158 -8.083 7.131 1.00 0.00 C ATOM 801 C LEU A 51 1.003 -9.203 6.556 1.00 0.00 C ATOM 802 O LEU A 51 0.754 -10.381 6.805 1.00 0.00 O ATOM 803 CB LEU A 51 -0.643 -7.463 5.980 1.00 0.00 C ATOM 804 CG LEU A 51 -0.030 -6.226 5.319 1.00 0.00 C ATOM 805 CD1 LEU A 51 0.571 -6.605 3.976 1.00 0.00 C ATOM 806 CD2 LEU A 51 -1.078 -5.135 5.151 1.00 0.00 C ATOM 0 H LEU A 51 0.722 -6.119 7.594 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.519 -8.481 7.887 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.787 -8.225 5.214 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.631 -7.197 6.355 1.00 0.00 H new ATOM 0 HG LEU A 51 0.761 -5.837 5.960 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.006 -5.721 3.510 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.347 -7.356 4.124 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.208 -7.010 3.330 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.624 -4.264 4.680 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -1.890 -5.504 4.525 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -1.472 -4.855 6.128 1.00 0.00 H new ATOM 818 N ASN A 52 1.993 -8.828 5.770 1.00 0.00 N ATOM 819 CA ASN A 52 2.860 -9.806 5.143 1.00 0.00 C ATOM 820 C ASN A 52 3.468 -10.720 6.186 1.00 0.00 C ATOM 821 O ASN A 52 3.667 -11.911 5.948 1.00 0.00 O ATOM 822 CB ASN A 52 3.952 -9.104 4.360 1.00 0.00 C ATOM 823 CG ASN A 52 4.725 -10.054 3.469 1.00 0.00 C ATOM 824 OD1 ASN A 52 4.356 -10.290 2.319 1.00 0.00 O ATOM 825 ND2 ASN A 52 5.809 -10.607 4.003 1.00 0.00 N ATOM 0 H ASN A 52 2.217 -7.857 5.551 1.00 0.00 H new ATOM 0 HA ASN A 52 2.267 -10.411 4.458 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.509 -8.317 3.750 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.639 -8.620 5.054 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.373 -11.257 3.455 1.00 0.00 H new ATOM 0 HD22 ASN A 52 6.077 -10.382 4.961 1.00 0.00 H new ATOM 832 N ASP A 53 3.751 -10.156 7.349 1.00 0.00 N ATOM 833 CA ASP A 53 4.325 -10.931 8.429 1.00 0.00 C ATOM 834 C ASP A 53 3.231 -11.579 9.274 1.00 0.00 C ATOM 835 O ASP A 53 3.458 -12.603 9.919 1.00 0.00 O ATOM 836 CB ASP A 53 5.229 -10.069 9.306 1.00 0.00 C ATOM 837 CG ASP A 53 6.175 -9.208 8.494 1.00 0.00 C ATOM 838 OD1 ASP A 53 6.406 -9.534 7.310 1.00 0.00 O ATOM 839 OD2 ASP A 53 6.686 -8.209 9.040 1.00 0.00 O ATOM 0 H ASP A 53 3.593 -9.172 7.565 1.00 0.00 H new ATOM 0 HA ASP A 53 4.932 -11.719 7.983 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.613 -9.430 9.939 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.807 -10.712 9.969 1.00 0.00 H new ATOM 844 N VAL A 54 2.042 -10.971 9.275 1.00 0.00 N ATOM 845 CA VAL A 54 0.922 -11.485 10.047 1.00 0.00 C ATOM 846 C VAL A 54 0.642 -12.947 9.697 1.00 0.00 C ATOM 847 O VAL A 54 0.078 -13.692 10.498 1.00 0.00 O ATOM 848 CB VAL A 54 -0.358 -10.633 9.839 1.00 0.00 C ATOM 849 CG1 VAL A 54 -1.106 -11.025 8.570 1.00 0.00 C ATOM 850 CG2 VAL A 54 -1.274 -10.764 11.041 1.00 0.00 C ATOM 0 H VAL A 54 1.836 -10.122 8.748 1.00 0.00 H new ATOM 0 HA VAL A 54 1.202 -11.422 11.099 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.044 -9.595 9.730 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.995 -10.403 8.465 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.457 -10.880 7.706 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.401 -12.072 8.631 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.169 -10.162 10.884 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.558 -11.809 11.170 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.755 -10.416 11.934 1.00 0.00 H new ATOM 860 N GLN A 55 1.039 -13.343 8.490 1.00 0.00 N ATOM 861 CA GLN A 55 0.830 -14.708 8.023 1.00 0.00 C ATOM 862 C GLN A 55 2.094 -15.262 7.372 1.00 0.00 C ATOM 863 O GLN A 55 2.023 -16.059 6.437 1.00 0.00 O ATOM 864 CB GLN A 55 -0.328 -14.754 7.027 1.00 0.00 C ATOM 865 CG GLN A 55 -0.099 -13.900 5.790 1.00 0.00 C ATOM 866 CD GLN A 55 -1.313 -13.070 5.418 1.00 0.00 C ATOM 867 OE1 GLN A 55 -1.511 -11.973 5.938 1.00 0.00 O ATOM 868 NE2 GLN A 55 -2.132 -13.594 4.515 1.00 0.00 N ATOM 0 H GLN A 55 1.508 -12.736 7.818 1.00 0.00 H new ATOM 0 HA GLN A 55 0.586 -15.327 8.887 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -0.492 -15.787 6.720 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -1.239 -14.421 7.525 1.00 0.00 H new ATOM 0 HG2 GLN A 55 0.749 -13.238 5.963 1.00 0.00 H new ATOM 0 HG3 GLN A 55 0.165 -14.545 4.952 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -1.927 -14.508 4.110 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -2.966 -13.083 4.226 1.00 0.00 H new ATOM 877 N ALA A 56 3.250 -14.836 7.871 1.00 0.00 N ATOM 878 CA ALA A 56 4.526 -15.293 7.335 1.00 0.00 C ATOM 879 C ALA A 56 5.171 -16.324 8.258 1.00 0.00 C ATOM 880 O ALA A 56 5.957 -15.974 9.138 1.00 0.00 O ATOM 881 CB ALA A 56 5.463 -14.114 7.118 1.00 0.00 C ATOM 0 H ALA A 56 3.329 -14.176 8.645 1.00 0.00 H new ATOM 0 HA ALA A 56 4.337 -15.772 6.374 1.00 0.00 H new ATOM 0 HB1 ALA A 56 6.411 -14.472 6.717 1.00 0.00 H new ATOM 0 HB2 ALA A 56 5.012 -13.416 6.413 1.00 0.00 H new ATOM 0 HB3 ALA A 56 5.638 -13.609 8.068 1.00 0.00 H new ATOM 887 N PRO A 57 4.845 -17.614 8.070 1.00 0.00 N ATOM 888 CA PRO A 57 5.396 -18.697 8.892 1.00 0.00 C ATOM 889 C PRO A 57 6.894 -18.883 8.675 1.00 0.00 C ATOM 890 O PRO A 57 7.376 -18.847 7.543 1.00 0.00 O ATOM 891 CB PRO A 57 4.631 -19.936 8.419 1.00 0.00 C ATOM 892 CG PRO A 57 4.174 -19.599 7.041 1.00 0.00 C ATOM 893 CD PRO A 57 3.914 -18.120 7.043 1.00 0.00 C ATOM 0 HA PRO A 57 5.283 -18.494 9.957 1.00 0.00 H new ATOM 0 HB2 PRO A 57 5.270 -20.819 8.419 1.00 0.00 H new ATOM 0 HB3 PRO A 57 3.787 -20.153 9.074 1.00 0.00 H new ATOM 0 HG2 PRO A 57 4.932 -19.861 6.303 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.272 -20.154 6.782 1.00 0.00 H new ATOM 0 HD2 PRO A 57 4.111 -17.676 6.067 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.877 -17.894 7.293 1.00 0.00 H new ATOM 901 N LYS A 58 7.623 -19.082 9.768 1.00 0.00 N ATOM 902 CA LYS A 58 9.067 -19.274 9.699 1.00 0.00 C ATOM 903 C LYS A 58 9.442 -20.701 10.089 1.00 0.00 C ATOM 904 O LYS A 58 10.516 -20.942 10.642 1.00 0.00 O ATOM 905 CB LYS A 58 9.780 -18.271 10.620 1.00 0.00 C ATOM 906 CG LYS A 58 10.680 -17.299 9.875 1.00 0.00 C ATOM 907 CD LYS A 58 12.120 -17.788 9.844 1.00 0.00 C ATOM 908 CE LYS A 58 12.300 -18.932 8.861 1.00 0.00 C ATOM 909 NZ LYS A 58 13.674 -19.502 8.915 1.00 0.00 N ATOM 0 H LYS A 58 7.238 -19.115 10.712 1.00 0.00 H new ATOM 0 HA LYS A 58 9.387 -19.102 8.671 1.00 0.00 H new ATOM 0 HB2 LYS A 58 9.033 -17.707 11.178 1.00 0.00 H new ATOM 0 HB3 LYS A 58 10.376 -18.819 11.350 1.00 0.00 H new ATOM 0 HG2 LYS A 58 10.315 -17.172 8.856 1.00 0.00 H new ATOM 0 HG3 LYS A 58 10.637 -16.321 10.354 1.00 0.00 H new ATOM 0 HD2 LYS A 58 12.779 -16.964 9.569 1.00 0.00 H new ATOM 0 HD3 LYS A 58 12.416 -18.114 10.841 1.00 0.00 H new ATOM 0 HE2 LYS A 58 11.574 -19.715 9.079 1.00 0.00 H new ATOM 0 HE3 LYS A 58 12.094 -18.578 7.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 13.754 -20.280 8.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 14.366 -18.762 8.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 13.863 -19.863 9.872 1.00 0.00 H new ATOM 923 N ALA A 59 8.550 -21.643 9.798 1.00 0.00 N ATOM 924 CA ALA A 59 8.789 -23.046 10.118 1.00 0.00 C ATOM 925 C ALA A 59 8.370 -23.950 8.964 1.00 0.00 C ATOM 926 O ALA A 59 8.991 -25.018 8.799 1.00 0.00 O ATOM 927 CB ALA A 59 8.045 -23.430 11.388 1.00 0.00 C ATOM 928 OXT ALA A 59 7.423 -23.581 8.238 1.00 0.00 O ATOM 0 H ALA A 59 7.656 -21.460 9.342 1.00 0.00 H new ATOM 0 HA ALA A 59 9.858 -23.180 10.281 1.00 0.00 H new ATOM 0 HB1 ALA A 59 8.232 -24.479 11.616 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.394 -22.812 12.215 1.00 0.00 H new ATOM 0 HB3 ALA A 59 6.976 -23.275 11.244 1.00 0.00 H new TER 934 ALA A 59