USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 329 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 3 SER OG : rot -51:sc= 0.453 USER MOD Single : A 5 SER OG : rot 180:sc= -0.159 USER MOD Single : A 8 GLN : amide:sc= -4.69! C(o=-4.7!,f=-13!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.0676 X(o=-0.068,f=-0.072) USER MOD Single : A 12 ASN : amide:sc= -0.563 K(o=-0.56,f=-3.7!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.0578 X(o=-0.058,f=-0.058) USER MOD Single : A 18 ASN : amide:sc= -0.789 K(o=-0.79,f=-2.8) USER MOD Single : A 19 SER OG : rot 180:sc= -0.122 USER MOD Single : A 20 MET CE :methyl -159:sc= -0.146 (180deg=-0.682) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 138:sc= -1.54 (180deg=-3.99!) USER MOD Single : A 31 GLN : amide:sc= -5.48! K(o=-5.5!,f=-0.27) USER MOD Single : A 34 HIS : no HD1:sc= -0.166 X(o=-0.17,f=-0.17) USER MOD Single : A 35 ASN : amide:sc= -7.61! C(o=-7.6!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -2.105 18.393 -11.593 1.00 6.80 N ATOM 2 CA PRO A 1 -2.578 16.991 -11.610 1.00 6.23 C ATOM 3 C PRO A 1 -2.417 16.354 -10.235 1.00 6.01 C ATOM 4 O PRO A 1 -1.535 15.524 -10.023 1.00 5.64 O ATOM 5 CB PRO A 1 -1.783 16.219 -12.653 1.00 6.06 C ATOM 6 CG PRO A 1 -0.945 17.264 -13.305 1.00 6.65 C ATOM 7 CD PRO A 1 -0.815 18.388 -12.304 1.00 7.01 C ATOM 0 H2 PRO A 1 -1.995 18.731 -10.637 1.00 6.80 H new ATOM 0 H3 PRO A 1 -2.774 19.011 -12.052 1.00 6.80 H new ATOM 0 HA PRO A 1 -3.637 16.966 -11.865 1.00 6.23 H new ATOM 0 HB2 PRO A 1 -1.170 15.443 -12.195 1.00 6.06 H new ATOM 0 HB3 PRO A 1 -2.438 15.726 -13.371 1.00 6.06 H new ATOM 0 HG2 PRO A 1 0.034 16.866 -13.573 1.00 6.65 H new ATOM 0 HG3 PRO A 1 -1.409 17.616 -14.227 1.00 6.65 H new ATOM 0 HD2 PRO A 1 0.016 18.217 -11.619 1.00 7.01 H new ATOM 0 HD3 PRO A 1 -0.630 19.342 -12.798 1.00 7.01 H new ATOM 17 N PRO A 2 -3.301 16.718 -9.288 1.00 6.54 N ATOM 18 CA PRO A 2 -3.195 16.300 -7.885 1.00 6.81 C ATOM 19 C PRO A 2 -3.126 14.786 -7.717 1.00 6.30 C ATOM 20 O PRO A 2 -2.147 14.264 -7.199 1.00 5.76 O ATOM 21 CB PRO A 2 -4.473 16.848 -7.244 1.00 7.86 C ATOM 22 CG PRO A 2 -4.883 17.972 -8.126 1.00 8.04 C ATOM 23 CD PRO A 2 -4.485 17.565 -9.515 1.00 7.24 C ATOM 0 HA PRO A 2 -2.277 16.673 -7.430 1.00 6.81 H new ATOM 0 HB2 PRO A 2 -5.248 16.084 -7.190 1.00 7.86 H new ATOM 0 HB3 PRO A 2 -4.290 17.190 -6.225 1.00 7.86 H new ATOM 0 HG2 PRO A 2 -5.957 18.148 -8.062 1.00 8.04 H new ATOM 0 HG3 PRO A 2 -4.390 18.899 -7.833 1.00 8.04 H new ATOM 0 HD2 PRO A 2 -5.282 17.018 -10.019 1.00 7.24 H new ATOM 0 HD3 PRO A 2 -4.250 18.429 -10.136 1.00 7.24 H new ATOM 31 N SER A 3 -4.154 14.085 -8.171 1.00 6.73 N ATOM 32 CA SER A 3 -4.210 12.639 -8.013 1.00 6.64 C ATOM 33 C SER A 3 -3.696 11.919 -9.251 1.00 6.39 C ATOM 34 O SER A 3 -3.849 10.709 -9.392 1.00 6.48 O ATOM 35 CB SER A 3 -5.632 12.201 -7.673 1.00 7.93 C ATOM 36 OG SER A 3 -6.016 12.746 -6.424 1.00 8.52 O ATOM 0 H SER A 3 -4.958 14.491 -8.650 1.00 6.73 H new ATOM 0 HA SER A 3 -3.554 12.364 -7.187 1.00 6.64 H new ATOM 0 HB2 SER A 3 -6.320 12.531 -8.451 1.00 7.93 H new ATOM 0 HB3 SER A 3 -5.689 11.113 -7.638 1.00 7.93 H new ATOM 0 HG SER A 3 -5.325 12.553 -5.756 1.00 8.52 H new ATOM 42 N VAL A 4 -3.075 12.671 -10.142 1.00 6.40 N ATOM 43 CA VAL A 4 -2.456 12.090 -11.318 1.00 6.60 C ATOM 44 C VAL A 4 -0.950 12.008 -11.119 1.00 5.64 C ATOM 45 O VAL A 4 -0.322 10.995 -11.428 1.00 5.94 O ATOM 46 CB VAL A 4 -2.773 12.909 -12.587 1.00 7.26 C ATOM 47 CG1 VAL A 4 -2.104 12.296 -13.810 1.00 7.27 C ATOM 48 CG2 VAL A 4 -4.276 13.010 -12.798 1.00 8.21 C ATOM 0 H VAL A 4 -2.986 13.685 -10.073 1.00 6.40 H new ATOM 0 HA VAL A 4 -2.864 11.089 -11.454 1.00 6.60 H new ATOM 0 HB VAL A 4 -2.375 13.914 -12.448 1.00 7.26 H new ATOM 0 HG11 VAL A 4 -2.342 12.891 -14.692 1.00 7.27 H new ATOM 0 HG12 VAL A 4 -1.024 12.280 -13.664 1.00 7.27 H new ATOM 0 HG13 VAL A 4 -2.466 11.278 -13.951 1.00 7.27 H new ATOM 0 HG21 VAL A 4 -4.479 13.591 -13.698 1.00 8.21 H new ATOM 0 HG22 VAL A 4 -4.696 12.010 -12.909 1.00 8.21 H new ATOM 0 HG23 VAL A 4 -4.732 13.501 -11.938 1.00 8.21 H new ATOM 58 N SER A 5 -0.380 13.069 -10.569 1.00 4.77 N ATOM 59 CA SER A 5 1.058 13.140 -10.380 1.00 4.08 C ATOM 60 C SER A 5 1.471 12.798 -8.949 1.00 3.34 C ATOM 61 O SER A 5 2.661 12.805 -8.630 1.00 3.23 O ATOM 62 CB SER A 5 1.563 14.528 -10.757 1.00 4.20 C ATOM 63 OG SER A 5 1.192 14.850 -12.089 1.00 4.47 O ATOM 0 H SER A 5 -0.891 13.891 -10.247 1.00 4.77 H new ATOM 0 HA SER A 5 1.512 12.395 -11.033 1.00 4.08 H new ATOM 0 HB2 SER A 5 1.153 15.269 -10.070 1.00 4.20 H new ATOM 0 HB3 SER A 5 2.648 14.566 -10.657 1.00 4.20 H new ATOM 0 HG SER A 5 1.523 15.745 -12.313 1.00 4.47 H new ATOM 69 N GLU A 6 0.502 12.468 -8.094 1.00 3.43 N ATOM 70 CA GLU A 6 0.809 12.095 -6.718 1.00 3.30 C ATOM 71 C GLU A 6 1.535 10.753 -6.663 1.00 3.39 C ATOM 72 O GLU A 6 1.980 10.315 -5.605 1.00 3.52 O ATOM 73 CB GLU A 6 -0.455 12.038 -5.853 1.00 4.24 C ATOM 74 CG GLU A 6 -1.489 11.029 -6.324 1.00 4.80 C ATOM 75 CD GLU A 6 -2.622 10.855 -5.330 1.00 5.80 C ATOM 76 OE1 GLU A 6 -3.531 11.712 -5.297 1.00 6.37 O ATOM 77 OE2 GLU A 6 -2.619 9.856 -4.579 1.00 6.26 O ATOM 0 H GLU A 6 -0.490 12.452 -8.329 1.00 3.43 H new ATOM 0 HA GLU A 6 1.464 12.868 -6.316 1.00 3.30 H new ATOM 0 HB2 GLU A 6 -0.170 11.798 -4.829 1.00 4.24 H new ATOM 0 HB3 GLU A 6 -0.912 13.027 -5.833 1.00 4.24 H new ATOM 0 HG2 GLU A 6 -1.896 11.351 -7.282 1.00 4.80 H new ATOM 0 HG3 GLU A 6 -1.004 10.067 -6.490 1.00 4.80 H new ATOM 84 N ILE A 7 1.650 10.107 -7.810 1.00 3.83 N ATOM 85 CA ILE A 7 2.300 8.814 -7.881 1.00 4.52 C ATOM 86 C ILE A 7 3.761 8.949 -8.289 1.00 4.61 C ATOM 87 O ILE A 7 4.644 8.367 -7.661 1.00 5.08 O ATOM 88 CB ILE A 7 1.577 7.877 -8.875 1.00 5.63 C ATOM 89 CG1 ILE A 7 0.077 7.800 -8.560 1.00 6.10 C ATOM 90 CG2 ILE A 7 2.194 6.486 -8.853 1.00 6.54 C ATOM 91 CD1 ILE A 7 -0.234 7.357 -7.147 1.00 6.18 C ATOM 0 H ILE A 7 1.302 10.457 -8.702 1.00 3.83 H new ATOM 0 HA ILE A 7 2.250 8.380 -6.882 1.00 4.52 H new ATOM 0 HB ILE A 7 1.698 8.292 -9.876 1.00 5.63 H new ATOM 0 HG12 ILE A 7 -0.370 8.780 -8.729 1.00 6.10 H new ATOM 0 HG13 ILE A 7 -0.395 7.109 -9.258 1.00 6.10 H new ATOM 0 HG21 ILE A 7 1.669 5.844 -9.560 1.00 6.54 H new ATOM 0 HG22 ILE A 7 3.246 6.550 -9.132 1.00 6.54 H new ATOM 0 HG23 ILE A 7 2.110 6.066 -7.851 1.00 6.54 H new ATOM 0 HD11 ILE A 7 -1.314 7.328 -7.004 1.00 6.18 H new ATOM 0 HD12 ILE A 7 0.181 6.363 -6.978 1.00 6.18 H new ATOM 0 HD13 ILE A 7 0.207 8.060 -6.440 1.00 6.18 H new ATOM 103 N GLN A 8 4.022 9.720 -9.333 1.00 4.60 N ATOM 104 CA GLN A 8 5.371 9.822 -9.867 1.00 5.35 C ATOM 105 C GLN A 8 6.129 10.940 -9.168 1.00 4.94 C ATOM 106 O GLN A 8 7.290 10.780 -8.800 1.00 5.66 O ATOM 107 CB GLN A 8 5.370 10.099 -11.378 1.00 6.24 C ATOM 108 CG GLN A 8 4.264 9.403 -12.160 1.00 6.35 C ATOM 109 CD GLN A 8 2.936 10.119 -12.024 1.00 6.13 C ATOM 110 OE1 GLN A 8 2.895 11.329 -11.824 1.00 6.54 O ATOM 111 NE2 GLN A 8 1.841 9.388 -12.138 1.00 5.87 N ATOM 0 H GLN A 8 3.325 10.280 -9.824 1.00 4.60 H new ATOM 0 HA GLN A 8 5.858 8.863 -9.689 1.00 5.35 H new ATOM 0 HB2 GLN A 8 5.284 11.174 -11.535 1.00 6.24 H new ATOM 0 HB3 GLN A 8 6.332 9.793 -11.789 1.00 6.24 H new ATOM 0 HG2 GLN A 8 4.542 9.351 -13.213 1.00 6.35 H new ATOM 0 HG3 GLN A 8 4.161 8.377 -11.807 1.00 6.35 H new ATOM 0 HE21 GLN A 8 1.913 8.384 -12.304 1.00 5.87 H new ATOM 0 HE22 GLN A 8 0.924 9.828 -12.060 1.00 5.87 H new ATOM 120 N LEU A 9 5.460 12.067 -8.980 1.00 4.15 N ATOM 121 CA LEU A 9 6.109 13.253 -8.444 1.00 4.29 C ATOM 122 C LEU A 9 6.027 13.304 -6.923 1.00 3.89 C ATOM 123 O LEU A 9 6.822 13.990 -6.280 1.00 4.61 O ATOM 124 CB LEU A 9 5.500 14.529 -9.042 1.00 4.23 C ATOM 125 CG LEU A 9 5.805 14.781 -10.526 1.00 4.89 C ATOM 126 CD1 LEU A 9 7.284 14.598 -10.810 1.00 5.68 C ATOM 127 CD2 LEU A 9 4.965 13.887 -11.430 1.00 5.35 C ATOM 0 H LEU A 9 4.469 12.185 -9.190 1.00 4.15 H new ATOM 0 HA LEU A 9 7.160 13.195 -8.725 1.00 4.29 H new ATOM 0 HB2 LEU A 9 4.418 14.487 -8.914 1.00 4.23 H new ATOM 0 HB3 LEU A 9 5.856 15.384 -8.467 1.00 4.23 H new ATOM 0 HG LEU A 9 5.538 15.815 -10.746 1.00 4.89 H new ATOM 0 HD11 LEU A 9 7.477 14.781 -11.867 1.00 5.68 H new ATOM 0 HD12 LEU A 9 7.860 15.302 -10.209 1.00 5.68 H new ATOM 0 HD13 LEU A 9 7.579 13.579 -10.559 1.00 5.68 H new ATOM 0 HD21 LEU A 9 5.208 14.093 -12.472 1.00 5.35 H new ATOM 0 HD22 LEU A 9 5.178 12.841 -11.208 1.00 5.35 H new ATOM 0 HD23 LEU A 9 3.907 14.086 -11.257 1.00 5.35 H new ATOM 139 N MET A 10 5.079 12.584 -6.339 1.00 3.12 N ATOM 140 CA MET A 10 4.921 12.607 -4.892 1.00 3.13 C ATOM 141 C MET A 10 5.415 11.317 -4.268 1.00 3.16 C ATOM 142 O MET A 10 5.136 10.231 -4.767 1.00 2.77 O ATOM 143 CB MET A 10 3.469 12.869 -4.498 1.00 3.04 C ATOM 144 CG MET A 10 2.993 14.259 -4.868 1.00 3.79 C ATOM 145 SD MET A 10 1.334 14.618 -4.258 1.00 4.36 S ATOM 146 CE MET A 10 1.072 16.245 -4.960 1.00 5.35 C ATOM 0 H MET A 10 4.418 11.986 -6.835 1.00 3.12 H new ATOM 0 HA MET A 10 5.530 13.427 -4.510 1.00 3.13 H new ATOM 0 HB2 MET A 10 2.829 12.132 -4.982 1.00 3.04 H new ATOM 0 HB3 MET A 10 3.360 12.729 -3.423 1.00 3.04 H new ATOM 0 HG2 MET A 10 3.690 14.995 -4.466 1.00 3.79 H new ATOM 0 HG3 MET A 10 3.007 14.366 -5.953 1.00 3.79 H new ATOM 0 HE1 MET A 10 0.085 16.610 -4.674 1.00 5.35 H new ATOM 0 HE2 MET A 10 1.834 16.929 -4.587 1.00 5.35 H new ATOM 0 HE3 MET A 10 1.137 16.187 -6.047 1.00 5.35 H new ATOM 156 N HIS A 11 6.163 11.454 -3.184 1.00 4.05 N ATOM 157 CA HIS A 11 6.723 10.319 -2.460 1.00 4.55 C ATOM 158 C HIS A 11 5.821 9.950 -1.283 1.00 4.68 C ATOM 159 O HIS A 11 6.029 8.942 -0.609 1.00 5.12 O ATOM 160 CB HIS A 11 8.129 10.694 -1.973 1.00 5.74 C ATOM 161 CG HIS A 11 8.865 9.613 -1.250 1.00 6.26 C ATOM 162 ND1 HIS A 11 8.999 9.582 0.119 1.00 6.93 N ATOM 163 CD2 HIS A 11 9.541 8.540 -1.716 1.00 6.58 C ATOM 164 CE1 HIS A 11 9.724 8.537 0.464 1.00 7.56 C ATOM 165 NE2 HIS A 11 10.067 7.886 -0.632 1.00 7.39 N ATOM 0 H HIS A 11 6.401 12.359 -2.778 1.00 4.05 H new ATOM 0 HA HIS A 11 6.787 9.451 -3.116 1.00 4.55 H new ATOM 0 HB2 HIS A 11 8.723 11.002 -2.833 1.00 5.74 H new ATOM 0 HB3 HIS A 11 8.049 11.559 -1.315 1.00 5.74 H new ATOM 0 HD2 HIS A 11 9.647 8.251 -2.751 1.00 6.58 H new ATOM 0 HE1 HIS A 11 9.992 8.260 1.473 1.00 7.56 H new ATOM 0 HE2 HIS A 11 10.630 7.036 -0.667 1.00 7.39 H new ATOM 174 N ASN A 12 4.792 10.757 -1.078 1.00 4.58 N ATOM 175 CA ASN A 12 3.888 10.609 0.058 1.00 5.02 C ATOM 176 C ASN A 12 2.876 9.473 -0.138 1.00 4.43 C ATOM 177 O ASN A 12 1.700 9.608 0.217 1.00 4.99 O ATOM 178 CB ASN A 12 3.164 11.939 0.303 1.00 5.61 C ATOM 179 CG ASN A 12 2.421 12.465 -0.918 1.00 5.42 C ATOM 180 OD1 ASN A 12 1.920 11.704 -1.745 1.00 5.12 O ATOM 181 ND2 ASN A 12 2.352 13.780 -1.042 1.00 5.94 N ATOM 0 H ASN A 12 4.557 11.535 -1.694 1.00 4.58 H new ATOM 0 HA ASN A 12 4.486 10.343 0.930 1.00 5.02 H new ATOM 0 HB2 ASN A 12 2.456 11.812 1.122 1.00 5.61 H new ATOM 0 HB3 ASN A 12 3.891 12.685 0.624 1.00 5.61 H new ATOM 0 HD21 ASN A 12 1.872 14.192 -1.842 1.00 5.94 H new ATOM 0 HD22 ASN A 12 2.779 14.382 -0.338 1.00 5.94 H new ATOM 188 N ARG A 13 3.335 8.345 -0.675 1.00 3.63 N ATOM 189 CA ARG A 13 2.471 7.187 -0.867 1.00 3.51 C ATOM 190 C ARG A 13 2.289 6.431 0.443 1.00 3.96 C ATOM 191 O ARG A 13 1.369 5.630 0.591 1.00 4.66 O ATOM 192 CB ARG A 13 3.022 6.222 -1.921 1.00 3.48 C ATOM 193 CG ARG A 13 2.921 6.726 -3.349 1.00 3.32 C ATOM 194 CD ARG A 13 4.022 7.714 -3.645 1.00 3.24 C ATOM 195 NE ARG A 13 5.336 7.136 -3.370 1.00 3.95 N ATOM 196 CZ ARG A 13 6.353 7.130 -4.229 1.00 4.46 C ATOM 197 NH1 ARG A 13 6.241 7.710 -5.415 1.00 4.33 N ATOM 198 NH2 ARG A 13 7.489 6.544 -3.893 1.00 5.45 N ATOM 0 H ARG A 13 4.298 8.210 -0.984 1.00 3.63 H new ATOM 0 HA ARG A 13 1.512 7.569 -1.216 1.00 3.51 H new ATOM 0 HB2 ARG A 13 4.068 6.016 -1.695 1.00 3.48 H new ATOM 0 HB3 ARG A 13 2.487 5.276 -1.844 1.00 3.48 H new ATOM 0 HG2 ARG A 13 2.983 5.886 -4.041 1.00 3.32 H new ATOM 0 HG3 ARG A 13 1.951 7.197 -3.506 1.00 3.32 H new ATOM 0 HD2 ARG A 13 3.968 8.021 -4.689 1.00 3.24 H new ATOM 0 HD3 ARG A 13 3.882 8.611 -3.041 1.00 3.24 H new ATOM 0 HE ARG A 13 5.484 6.707 -2.456 1.00 3.95 H new ATOM 0 HH11 ARG A 13 5.368 8.168 -5.678 1.00 4.33 H new ATOM 0 HH12 ARG A 13 7.027 7.699 -6.065 1.00 4.33 H new ATOM 0 HH21 ARG A 13 7.583 6.100 -2.980 1.00 5.45 H new ATOM 0 HH22 ARG A 13 8.272 6.536 -4.547 1.00 5.45 H new ATOM 212 N GLY A 14 3.193 6.674 1.381 1.00 3.81 N ATOM 213 CA GLY A 14 3.140 6.009 2.665 1.00 4.29 C ATOM 214 C GLY A 14 4.348 6.338 3.506 1.00 4.26 C ATOM 215 O GLY A 14 5.295 6.953 3.014 1.00 4.81 O ATOM 0 H GLY A 14 3.969 7.327 1.273 1.00 3.81 H new ATOM 0 HA2 GLY A 14 2.235 6.307 3.194 1.00 4.29 H new ATOM 0 HA3 GLY A 14 3.081 4.931 2.516 1.00 4.29 H new ATOM 219 N LYS A 15 4.322 5.939 4.766 1.00 3.86 N ATOM 220 CA LYS A 15 5.410 6.241 5.682 1.00 4.24 C ATOM 221 C LYS A 15 6.124 4.958 6.070 1.00 3.85 C ATOM 222 O LYS A 15 5.519 3.889 6.044 1.00 4.30 O ATOM 223 CB LYS A 15 4.887 6.957 6.940 1.00 5.12 C ATOM 224 CG LYS A 15 4.055 8.197 6.644 1.00 5.79 C ATOM 225 CD LYS A 15 2.614 7.834 6.327 1.00 6.54 C ATOM 226 CE LYS A 15 1.930 8.920 5.518 1.00 7.32 C ATOM 227 NZ LYS A 15 0.522 8.562 5.192 1.00 8.35 N ATOM 0 H LYS A 15 3.558 5.404 5.179 1.00 3.86 H new ATOM 0 HA LYS A 15 6.111 6.907 5.180 1.00 4.24 H new ATOM 0 HB2 LYS A 15 4.285 6.258 7.520 1.00 5.12 H new ATOM 0 HB3 LYS A 15 5.735 7.241 7.563 1.00 5.12 H new ATOM 0 HG2 LYS A 15 4.082 8.869 7.502 1.00 5.79 H new ATOM 0 HG3 LYS A 15 4.490 8.737 5.803 1.00 5.79 H new ATOM 0 HD2 LYS A 15 2.588 6.896 5.773 1.00 6.54 H new ATOM 0 HD3 LYS A 15 2.066 7.671 7.255 1.00 6.54 H new ATOM 0 HE2 LYS A 15 1.947 9.855 6.077 1.00 7.32 H new ATOM 0 HE3 LYS A 15 2.485 9.090 4.595 1.00 7.32 H new ATOM 0 HZ1 LYS A 15 0.088 9.328 4.639 1.00 8.35 H new ATOM 0 HZ2 LYS A 15 0.507 7.683 4.637 1.00 8.35 H new ATOM 0 HZ3 LYS A 15 -0.014 8.424 6.073 1.00 8.35 H new ATOM 241 N HIS A 16 7.405 5.071 6.415 1.00 3.42 N ATOM 242 CA HIS A 16 8.229 3.923 6.806 1.00 3.29 C ATOM 243 C HIS A 16 8.348 2.908 5.671 1.00 3.28 C ATOM 244 O HIS A 16 9.320 2.913 4.916 1.00 3.96 O ATOM 245 CB HIS A 16 7.660 3.251 8.070 1.00 3.19 C ATOM 246 CG HIS A 16 8.360 1.982 8.467 1.00 3.64 C ATOM 247 ND1 HIS A 16 9.711 1.908 8.714 1.00 4.15 N ATOM 248 CD2 HIS A 16 7.880 0.728 8.644 1.00 4.09 C ATOM 249 CE1 HIS A 16 10.034 0.667 9.023 1.00 4.69 C ATOM 250 NE2 HIS A 16 8.941 -0.070 8.988 1.00 4.72 N ATOM 0 H HIS A 16 7.904 5.961 6.432 1.00 3.42 H new ATOM 0 HA HIS A 16 9.229 4.295 7.028 1.00 3.29 H new ATOM 0 HB2 HIS A 16 7.716 3.957 8.899 1.00 3.19 H new ATOM 0 HB3 HIS A 16 6.604 3.034 7.907 1.00 3.19 H new ATOM 0 HD2 HIS A 16 6.852 0.415 8.535 1.00 4.09 H new ATOM 0 HE1 HIS A 16 11.026 0.314 9.264 1.00 4.69 H new ATOM 0 HE2 HIS A 16 8.893 -1.070 9.185 1.00 4.72 H new ATOM 259 N LEU A 17 7.335 2.063 5.568 1.00 2.85 N ATOM 260 CA LEU A 17 7.257 0.999 4.597 1.00 3.18 C ATOM 261 C LEU A 17 5.975 0.229 4.867 1.00 2.78 C ATOM 262 O LEU A 17 5.979 -0.798 5.544 1.00 3.39 O ATOM 263 CB LEU A 17 8.478 0.075 4.686 1.00 3.74 C ATOM 264 CG LEU A 17 8.353 -1.231 3.919 1.00 4.27 C ATOM 265 CD1 LEU A 17 8.442 -0.961 2.432 1.00 4.88 C ATOM 266 CD2 LEU A 17 9.421 -2.220 4.355 1.00 4.78 C ATOM 0 H LEU A 17 6.521 2.106 6.181 1.00 2.85 H new ATOM 0 HA LEU A 17 7.250 1.411 3.588 1.00 3.18 H new ATOM 0 HB2 LEU A 17 9.350 0.614 4.316 1.00 3.74 H new ATOM 0 HB3 LEU A 17 8.666 -0.154 5.735 1.00 3.74 H new ATOM 0 HG LEU A 17 7.382 -1.676 4.138 1.00 4.27 H new ATOM 0 HD11 LEU A 17 8.352 -1.900 1.886 1.00 4.88 H new ATOM 0 HD12 LEU A 17 7.636 -0.290 2.135 1.00 4.88 H new ATOM 0 HD13 LEU A 17 9.402 -0.499 2.203 1.00 4.88 H new ATOM 0 HD21 LEU A 17 9.310 -3.147 3.792 1.00 4.78 H new ATOM 0 HD22 LEU A 17 10.408 -1.796 4.167 1.00 4.78 H new ATOM 0 HD23 LEU A 17 9.312 -2.427 5.420 1.00 4.78 H new ATOM 278 N ASN A 18 4.865 0.750 4.365 1.00 2.19 N ATOM 279 CA ASN A 18 3.565 0.172 4.629 1.00 1.93 C ATOM 280 C ASN A 18 3.320 -1.001 3.697 1.00 2.25 C ATOM 281 O ASN A 18 2.245 -1.131 3.120 1.00 2.30 O ATOM 282 CB ASN A 18 2.471 1.225 4.442 1.00 1.95 C ATOM 283 CG ASN A 18 2.641 2.440 5.327 1.00 2.28 C ATOM 284 OD1 ASN A 18 2.273 3.553 4.943 1.00 2.71 O ATOM 285 ND2 ASN A 18 3.198 2.245 6.504 1.00 2.47 N ATOM 0 H ASN A 18 4.844 1.578 3.769 1.00 2.19 H new ATOM 0 HA ASN A 18 3.540 -0.182 5.660 1.00 1.93 H new ATOM 0 HB2 ASN A 18 2.460 1.544 3.400 1.00 1.95 H new ATOM 0 HB3 ASN A 18 1.502 0.770 4.646 1.00 1.95 H new ATOM 0 HD21 ASN A 18 3.340 3.032 7.138 1.00 2.47 H new ATOM 0 HD22 ASN A 18 3.488 1.307 6.782 1.00 2.47 H new ATOM 292 N SER A 19 4.325 -1.852 3.567 1.00 2.89 N ATOM 293 CA SER A 19 4.277 -3.002 2.677 1.00 3.53 C ATOM 294 C SER A 19 3.224 -4.002 3.136 1.00 3.72 C ATOM 295 O SER A 19 2.803 -4.877 2.380 1.00 4.14 O ATOM 296 CB SER A 19 5.662 -3.647 2.630 1.00 4.45 C ATOM 297 OG SER A 19 6.186 -3.801 3.939 1.00 5.09 O ATOM 0 H SER A 19 5.203 -1.764 4.079 1.00 2.89 H new ATOM 0 HA SER A 19 3.996 -2.675 1.676 1.00 3.53 H new ATOM 0 HB2 SER A 19 5.600 -4.619 2.141 1.00 4.45 H new ATOM 0 HB3 SER A 19 6.335 -3.032 2.033 1.00 4.45 H new ATOM 0 HG SER A 19 7.072 -4.217 3.890 1.00 5.09 H new ATOM 303 N MET A 20 2.769 -3.835 4.369 1.00 3.63 N ATOM 304 CA MET A 20 1.782 -4.711 4.942 1.00 4.17 C ATOM 305 C MET A 20 0.399 -4.160 4.676 1.00 3.62 C ATOM 306 O MET A 20 -0.580 -4.892 4.645 1.00 4.03 O ATOM 307 CB MET A 20 2.025 -4.865 6.447 1.00 4.80 C ATOM 308 CG MET A 20 2.593 -3.623 7.125 1.00 4.40 C ATOM 309 SD MET A 20 2.826 -3.832 8.903 1.00 5.36 S ATOM 310 CE MET A 20 1.142 -4.119 9.439 1.00 5.65 C ATOM 0 H MET A 20 3.078 -3.088 4.991 1.00 3.63 H new ATOM 0 HA MET A 20 1.861 -5.696 4.482 1.00 4.17 H new ATOM 0 HB2 MET A 20 1.084 -5.129 6.929 1.00 4.80 H new ATOM 0 HB3 MET A 20 2.710 -5.697 6.609 1.00 4.80 H new ATOM 0 HG2 MET A 20 3.549 -3.371 6.666 1.00 4.40 H new ATOM 0 HG3 MET A 20 1.923 -2.781 6.949 1.00 4.40 H new ATOM 0 HE1 MET A 20 1.056 -3.898 10.503 1.00 5.65 H new ATOM 0 HE2 MET A 20 0.467 -3.473 8.879 1.00 5.65 H new ATOM 0 HE3 MET A 20 0.877 -5.161 9.262 1.00 5.65 H new ATOM 320 N GLU A 21 0.345 -2.854 4.471 1.00 2.82 N ATOM 321 CA GLU A 21 -0.875 -2.181 4.066 1.00 2.45 C ATOM 322 C GLU A 21 -1.173 -2.497 2.618 1.00 1.91 C ATOM 323 O GLU A 21 -2.265 -2.942 2.269 1.00 2.00 O ATOM 324 CB GLU A 21 -0.698 -0.675 4.179 1.00 2.25 C ATOM 325 CG GLU A 21 -0.271 -0.203 5.545 1.00 2.89 C ATOM 326 CD GLU A 21 -1.285 -0.488 6.631 1.00 3.67 C ATOM 327 OE1 GLU A 21 -2.291 0.247 6.722 1.00 4.31 O ATOM 328 OE2 GLU A 21 -1.099 -1.474 7.374 1.00 3.98 O ATOM 0 H GLU A 21 1.146 -2.232 4.581 1.00 2.82 H new ATOM 0 HA GLU A 21 -1.686 -2.520 4.711 1.00 2.45 H new ATOM 0 HB2 GLU A 21 0.043 -0.352 3.448 1.00 2.25 H new ATOM 0 HB3 GLU A 21 -1.638 -0.189 3.917 1.00 2.25 H new ATOM 0 HG2 GLU A 21 0.673 -0.682 5.807 1.00 2.89 H new ATOM 0 HG3 GLU A 21 -0.084 0.870 5.507 1.00 2.89 H new ATOM 335 N ARG A 22 -0.157 -2.252 1.798 1.00 1.71 N ATOM 336 CA ARG A 22 -0.241 -2.369 0.348 1.00 1.84 C ATOM 337 C ARG A 22 -0.989 -3.608 -0.071 1.00 2.09 C ATOM 338 O ARG A 22 -2.092 -3.520 -0.573 1.00 1.80 O ATOM 339 CB ARG A 22 1.161 -2.437 -0.250 1.00 2.59 C ATOM 340 CG ARG A 22 2.115 -1.353 0.234 1.00 2.85 C ATOM 341 CD ARG A 22 1.568 0.027 -0.047 1.00 2.77 C ATOM 342 NE ARG A 22 1.940 1.012 0.968 1.00 2.85 N ATOM 343 CZ ARG A 22 1.845 2.332 0.786 1.00 3.71 C ATOM 344 NH1 ARG A 22 1.635 2.829 -0.427 1.00 4.62 N ATOM 345 NH2 ARG A 22 2.003 3.163 1.808 1.00 3.92 N ATOM 0 H ARG A 22 0.763 -1.962 2.128 1.00 1.71 H new ATOM 0 HA ARG A 22 -0.777 -1.492 -0.015 1.00 1.84 H new ATOM 0 HB2 ARG A 22 1.593 -3.411 -0.019 1.00 2.59 H new ATOM 0 HB3 ARG A 22 1.081 -2.373 -1.335 1.00 2.59 H new ATOM 0 HG2 ARG A 22 2.286 -1.468 1.304 1.00 2.85 H new ATOM 0 HG3 ARG A 22 3.081 -1.470 -0.257 1.00 2.85 H new ATOM 0 HD2 ARG A 22 1.929 0.363 -1.019 1.00 2.77 H new ATOM 0 HD3 ARG A 22 0.481 -0.026 -0.111 1.00 2.77 H new ATOM 0 HE ARG A 22 2.291 0.673 1.864 1.00 2.85 H new ATOM 0 HH11 ARG A 22 1.545 2.202 -1.227 1.00 4.62 H new ATOM 0 HH12 ARG A 22 1.563 3.838 -0.559 1.00 4.62 H new ATOM 0 HH21 ARG A 22 2.198 2.795 2.739 1.00 3.92 H new ATOM 0 HH22 ARG A 22 1.929 4.170 1.663 1.00 3.92 H new ATOM 359 N VAL A 23 -0.390 -4.755 0.172 1.00 2.84 N ATOM 360 CA VAL A 23 -0.888 -6.024 -0.322 1.00 3.44 C ATOM 361 C VAL A 23 -2.331 -6.311 0.109 1.00 3.21 C ATOM 362 O VAL A 23 -2.957 -7.225 -0.412 1.00 3.61 O ATOM 363 CB VAL A 23 0.019 -7.138 0.191 1.00 4.45 C ATOM 364 CG1 VAL A 23 1.374 -7.115 -0.500 1.00 4.83 C ATOM 365 CG2 VAL A 23 0.183 -6.936 1.664 1.00 4.66 C ATOM 0 H VAL A 23 0.465 -4.835 0.723 1.00 2.84 H new ATOM 0 HA VAL A 23 -0.884 -5.976 -1.411 1.00 3.44 H new ATOM 0 HB VAL A 23 -0.428 -8.109 -0.023 1.00 4.45 H new ATOM 0 HG11 VAL A 23 1.995 -7.922 -0.111 1.00 4.83 H new ATOM 0 HG12 VAL A 23 1.237 -7.248 -1.573 1.00 4.83 H new ATOM 0 HG13 VAL A 23 1.862 -6.159 -0.312 1.00 4.83 H new ATOM 0 HG21 VAL A 23 0.828 -7.716 2.069 1.00 4.66 H new ATOM 0 HG22 VAL A 23 0.633 -5.961 1.850 1.00 4.66 H new ATOM 0 HG23 VAL A 23 -0.792 -6.984 2.149 1.00 4.66 H new ATOM 375 N GLU A 24 -2.850 -5.548 1.064 1.00 2.83 N ATOM 376 CA GLU A 24 -4.243 -5.682 1.456 1.00 3.01 C ATOM 377 C GLU A 24 -5.102 -4.781 0.606 1.00 2.32 C ATOM 378 O GLU A 24 -6.243 -5.106 0.276 1.00 2.43 O ATOM 379 CB GLU A 24 -4.447 -5.300 2.911 1.00 3.49 C ATOM 380 CG GLU A 24 -3.355 -5.795 3.816 1.00 4.04 C ATOM 381 CD GLU A 24 -3.671 -5.559 5.276 1.00 4.75 C ATOM 382 OE1 GLU A 24 -4.309 -6.433 5.899 1.00 5.15 O ATOM 383 OE2 GLU A 24 -3.299 -4.497 5.809 1.00 5.18 O ATOM 0 H GLU A 24 -2.330 -4.836 1.576 1.00 2.83 H new ATOM 0 HA GLU A 24 -4.525 -6.726 1.318 1.00 3.01 H new ATOM 0 HB2 GLU A 24 -4.509 -4.215 2.989 1.00 3.49 H new ATOM 0 HB3 GLU A 24 -5.402 -5.699 3.253 1.00 3.49 H new ATOM 0 HG2 GLU A 24 -3.201 -6.861 3.647 1.00 4.04 H new ATOM 0 HG3 GLU A 24 -2.421 -5.294 3.563 1.00 4.04 H new ATOM 390 N TRP A 25 -4.578 -3.624 0.266 1.00 1.79 N ATOM 391 CA TRP A 25 -5.314 -2.760 -0.610 1.00 1.68 C ATOM 392 C TRP A 25 -5.004 -2.997 -2.076 1.00 1.52 C ATOM 393 O TRP A 25 -5.693 -2.459 -2.946 1.00 1.85 O ATOM 394 CB TRP A 25 -5.194 -1.286 -0.272 1.00 2.10 C ATOM 395 CG TRP A 25 -3.838 -0.672 -0.144 1.00 1.95 C ATOM 396 CD1 TRP A 25 -3.178 -0.392 1.006 1.00 1.96 C ATOM 397 CD2 TRP A 25 -3.031 -0.167 -1.208 1.00 2.26 C ATOM 398 NE1 TRP A 25 -2.025 0.298 0.730 1.00 2.01 N ATOM 399 CE2 TRP A 25 -1.911 0.441 -0.632 1.00 2.37 C ATOM 400 CE3 TRP A 25 -3.155 -0.167 -2.589 1.00 2.76 C ATOM 401 CZ2 TRP A 25 -0.928 1.060 -1.400 1.00 3.06 C ATOM 402 CZ3 TRP A 25 -2.177 0.435 -3.356 1.00 3.51 C ATOM 403 CH2 TRP A 25 -1.079 1.049 -2.758 1.00 3.67 C ATOM 0 H TRP A 25 -3.672 -3.273 0.575 1.00 1.79 H new ATOM 0 HA TRP A 25 -6.354 -3.038 -0.437 1.00 1.68 H new ATOM 0 HB2 TRP A 25 -5.734 -0.730 -1.038 1.00 2.10 H new ATOM 0 HB3 TRP A 25 -5.718 -1.122 0.670 1.00 2.10 H new ATOM 0 HD1 TRP A 25 -3.511 -0.671 1.995 1.00 1.96 H new ATOM 0 HE1 TRP A 25 -1.362 0.647 1.422 1.00 2.01 H new ATOM 0 HE3 TRP A 25 -4.008 -0.633 -3.060 1.00 2.76 H new ATOM 0 HZ2 TRP A 25 -0.074 1.533 -0.938 1.00 3.06 H new ATOM 0 HZ3 TRP A 25 -2.265 0.430 -4.432 1.00 3.51 H new ATOM 0 HH2 TRP A 25 -0.334 1.525 -3.379 1.00 3.67 H new ATOM 414 N LEU A 26 -3.994 -3.810 -2.367 1.00 1.68 N ATOM 415 CA LEU A 26 -3.659 -4.119 -3.751 1.00 2.31 C ATOM 416 C LEU A 26 -4.731 -4.950 -4.446 1.00 2.21 C ATOM 417 O LEU A 26 -4.501 -5.526 -5.505 1.00 2.72 O ATOM 418 CB LEU A 26 -2.320 -4.875 -3.882 1.00 3.08 C ATOM 419 CG LEU A 26 -1.114 -4.222 -3.229 1.00 3.26 C ATOM 420 CD1 LEU A 26 0.186 -4.652 -3.895 1.00 4.28 C ATOM 421 CD2 LEU A 26 -1.295 -2.737 -3.257 1.00 3.08 C ATOM 0 H LEU A 26 -3.400 -4.262 -1.672 1.00 1.68 H new ATOM 0 HA LEU A 26 -3.581 -3.145 -4.235 1.00 2.31 H new ATOM 0 HB2 LEU A 26 -2.445 -5.869 -3.454 1.00 3.08 H new ATOM 0 HB3 LEU A 26 -2.105 -5.009 -4.942 1.00 3.08 H new ATOM 0 HG LEU A 26 -1.042 -4.550 -2.192 1.00 3.26 H new ATOM 0 HD11 LEU A 26 1.026 -4.165 -3.401 1.00 4.28 H new ATOM 0 HD12 LEU A 26 0.295 -5.734 -3.815 1.00 4.28 H new ATOM 0 HD13 LEU A 26 0.168 -4.366 -4.947 1.00 4.28 H new ATOM 0 HD21 LEU A 26 -0.435 -2.257 -2.791 1.00 3.08 H new ATOM 0 HD22 LEU A 26 -1.383 -2.401 -4.290 1.00 3.08 H new ATOM 0 HD23 LEU A 26 -2.200 -2.470 -2.711 1.00 3.08 H new ATOM 433 N ARG A 27 -5.865 -5.055 -3.814 1.00 1.86 N ATOM 434 CA ARG A 27 -7.025 -5.679 -4.388 1.00 2.01 C ATOM 435 C ARG A 27 -8.177 -4.709 -4.292 1.00 1.93 C ATOM 436 O ARG A 27 -8.660 -4.209 -5.306 1.00 2.35 O ATOM 437 CB ARG A 27 -7.307 -6.971 -3.634 1.00 2.73 C ATOM 438 CG ARG A 27 -6.045 -7.795 -3.419 1.00 3.40 C ATOM 439 CD ARG A 27 -5.287 -7.394 -2.150 1.00 3.51 C ATOM 440 NE ARG A 27 -6.150 -7.408 -0.983 1.00 4.13 N ATOM 441 CZ ARG A 27 -6.131 -8.365 -0.052 1.00 5.14 C ATOM 442 NH1 ARG A 27 -5.274 -9.373 -0.144 1.00 5.48 N ATOM 443 NH2 ARG A 27 -6.955 -8.301 0.986 1.00 5.96 N ATOM 0 H ARG A 27 -6.013 -4.703 -2.868 1.00 1.86 H new ATOM 0 HA ARG A 27 -6.870 -5.929 -5.438 1.00 2.01 H new ATOM 0 HB2 ARG A 27 -7.755 -6.736 -2.669 1.00 2.73 H new ATOM 0 HB3 ARG A 27 -8.036 -7.562 -4.189 1.00 2.73 H new ATOM 0 HG2 ARG A 27 -6.311 -8.851 -3.360 1.00 3.40 H new ATOM 0 HG3 ARG A 27 -5.389 -7.679 -4.281 1.00 3.40 H new ATOM 0 HD2 ARG A 27 -4.452 -8.077 -1.994 1.00 3.51 H new ATOM 0 HD3 ARG A 27 -4.864 -6.398 -2.278 1.00 3.51 H new ATOM 0 HE ARG A 27 -6.811 -6.640 -0.867 1.00 4.13 H new ATOM 0 HH11 ARG A 27 -4.625 -9.420 -0.929 1.00 5.48 H new ATOM 0 HH12 ARG A 27 -5.264 -10.101 0.570 1.00 5.48 H new ATOM 0 HH21 ARG A 27 -7.605 -7.520 1.074 1.00 5.96 H new ATOM 0 HH22 ARG A 27 -6.939 -9.033 1.696 1.00 5.96 H new ATOM 457 N LYS A 28 -8.535 -4.374 -3.066 1.00 1.93 N ATOM 458 CA LYS A 28 -9.669 -3.508 -2.800 1.00 2.65 C ATOM 459 C LYS A 28 -9.517 -2.107 -3.412 1.00 2.99 C ATOM 460 O LYS A 28 -10.519 -1.455 -3.701 1.00 3.82 O ATOM 461 CB LYS A 28 -9.919 -3.440 -1.298 1.00 3.34 C ATOM 462 CG LYS A 28 -8.718 -2.972 -0.526 1.00 3.22 C ATOM 463 CD LYS A 28 -8.976 -2.934 0.967 1.00 4.01 C ATOM 464 CE LYS A 28 -7.882 -2.175 1.695 1.00 3.98 C ATOM 465 NZ LYS A 28 -8.071 -2.199 3.170 1.00 4.78 N ATOM 0 H LYS A 28 -8.049 -4.694 -2.228 1.00 1.93 H new ATOM 0 HA LYS A 28 -10.539 -3.945 -3.290 1.00 2.65 H new ATOM 0 HB2 LYS A 28 -10.754 -2.767 -1.104 1.00 3.34 H new ATOM 0 HB3 LYS A 28 -10.214 -4.426 -0.939 1.00 3.34 H new ATOM 0 HG2 LYS A 28 -7.876 -3.634 -0.731 1.00 3.22 H new ATOM 0 HG3 LYS A 28 -8.433 -1.978 -0.869 1.00 3.22 H new ATOM 0 HD2 LYS A 28 -9.939 -2.462 1.160 1.00 4.01 H new ATOM 0 HD3 LYS A 28 -9.036 -3.951 1.354 1.00 4.01 H new ATOM 0 HE2 LYS A 28 -6.913 -2.609 1.447 1.00 3.98 H new ATOM 0 HE3 LYS A 28 -7.866 -1.142 1.349 1.00 3.98 H new ATOM 0 HZ1 LYS A 28 -7.302 -1.669 3.627 1.00 4.78 H new ATOM 0 HZ2 LYS A 28 -8.983 -1.761 3.410 1.00 4.78 H new ATOM 0 HZ3 LYS A 28 -8.060 -3.183 3.505 1.00 4.78 H new ATOM 479 N LYS A 29 -8.283 -1.636 -3.636 1.00 2.72 N ATOM 480 CA LYS A 29 -8.093 -0.277 -4.157 1.00 3.59 C ATOM 481 C LYS A 29 -7.172 -0.221 -5.371 1.00 3.89 C ATOM 482 O LYS A 29 -7.166 0.791 -6.068 1.00 4.77 O ATOM 483 CB LYS A 29 -7.494 0.661 -3.099 1.00 3.95 C ATOM 484 CG LYS A 29 -7.759 0.260 -1.665 1.00 3.80 C ATOM 485 CD LYS A 29 -9.238 0.365 -1.283 1.00 4.50 C ATOM 486 CE LYS A 29 -9.711 1.806 -1.108 1.00 5.21 C ATOM 487 NZ LYS A 29 -9.840 2.540 -2.397 1.00 5.96 N ATOM 0 H LYS A 29 -7.423 -2.159 -3.470 1.00 2.72 H new ATOM 0 HA LYS A 29 -9.094 0.045 -4.444 1.00 3.59 H new ATOM 0 HB2 LYS A 29 -6.416 0.715 -3.252 1.00 3.95 H new ATOM 0 HB3 LYS A 29 -7.890 1.664 -3.259 1.00 3.95 H new ATOM 0 HG2 LYS A 29 -7.420 -0.765 -1.511 1.00 3.80 H new ATOM 0 HG3 LYS A 29 -7.171 0.893 -1.001 1.00 3.80 H new ATOM 0 HD2 LYS A 29 -9.841 -0.118 -2.052 1.00 4.50 H new ATOM 0 HD3 LYS A 29 -9.407 -0.182 -0.355 1.00 4.50 H new ATOM 0 HE2 LYS A 29 -10.675 1.806 -0.599 1.00 5.21 H new ATOM 0 HE3 LYS A 29 -9.010 2.336 -0.464 1.00 5.21 H new ATOM 0 HZ1 LYS A 29 -10.712 3.107 -2.388 1.00 5.96 H new ATOM 0 HZ2 LYS A 29 -9.020 3.167 -2.523 1.00 5.96 H new ATOM 0 HZ3 LYS A 29 -9.878 1.859 -3.182 1.00 5.96 H new ATOM 501 N LEU A 30 -6.383 -1.275 -5.614 1.00 3.45 N ATOM 502 CA LEU A 30 -5.351 -1.234 -6.655 1.00 4.19 C ATOM 503 C LEU A 30 -5.915 -0.711 -7.978 1.00 4.58 C ATOM 504 O LEU A 30 -5.268 0.061 -8.684 1.00 5.50 O ATOM 505 CB LEU A 30 -4.704 -2.606 -6.850 1.00 4.02 C ATOM 506 CG LEU A 30 -5.279 -3.476 -7.962 1.00 4.00 C ATOM 507 CD1 LEU A 30 -4.178 -4.332 -8.539 1.00 4.89 C ATOM 508 CD2 LEU A 30 -6.418 -4.344 -7.448 1.00 3.49 C ATOM 0 H LEU A 30 -6.439 -2.159 -5.108 1.00 3.45 H new ATOM 0 HA LEU A 30 -4.579 -0.541 -6.320 1.00 4.19 H new ATOM 0 HB2 LEU A 30 -3.642 -2.458 -7.047 1.00 4.02 H new ATOM 0 HB3 LEU A 30 -4.781 -3.156 -5.912 1.00 4.02 H new ATOM 0 HG LEU A 30 -5.686 -2.831 -8.741 1.00 4.00 H new ATOM 0 HD11 LEU A 30 -4.582 -4.957 -9.335 1.00 4.89 H new ATOM 0 HD12 LEU A 30 -3.393 -3.692 -8.943 1.00 4.89 H new ATOM 0 HD13 LEU A 30 -3.762 -4.966 -7.756 1.00 4.89 H new ATOM 0 HD21 LEU A 30 -6.808 -4.953 -8.264 1.00 3.49 H new ATOM 0 HD22 LEU A 30 -6.051 -4.993 -6.653 1.00 3.49 H new ATOM 0 HD23 LEU A 30 -7.213 -3.708 -7.058 1.00 3.49 H new ATOM 520 N GLN A 31 -7.130 -1.140 -8.284 1.00 3.94 N ATOM 521 CA GLN A 31 -7.881 -0.633 -9.429 1.00 4.30 C ATOM 522 C GLN A 31 -9.328 -1.078 -9.348 1.00 3.72 C ATOM 523 O GLN A 31 -10.155 -0.701 -10.176 1.00 3.87 O ATOM 524 CB GLN A 31 -7.232 -1.056 -10.761 1.00 4.67 C ATOM 525 CG GLN A 31 -6.735 -2.499 -10.805 1.00 4.35 C ATOM 526 CD GLN A 31 -7.818 -3.514 -11.107 1.00 3.81 C ATOM 527 OE1 GLN A 31 -8.089 -3.817 -12.266 1.00 4.14 O ATOM 528 NE2 GLN A 31 -8.417 -4.080 -10.072 1.00 3.24 N ATOM 0 H GLN A 31 -7.626 -1.851 -7.746 1.00 3.94 H new ATOM 0 HA GLN A 31 -7.858 0.456 -9.397 1.00 4.30 H new ATOM 0 HB2 GLN A 31 -7.956 -0.912 -11.563 1.00 4.67 H new ATOM 0 HB3 GLN A 31 -6.393 -0.392 -10.966 1.00 4.67 H new ATOM 0 HG2 GLN A 31 -5.954 -2.581 -11.561 1.00 4.35 H new ATOM 0 HG3 GLN A 31 -6.278 -2.745 -9.846 1.00 4.35 H new ATOM 0 HE21 GLN A 31 -8.166 -3.803 -9.123 1.00 3.24 H new ATOM 0 HE22 GLN A 31 -9.130 -4.794 -10.223 1.00 3.24 H new ATOM 537 N ASP A 32 -9.610 -1.847 -8.294 1.00 3.37 N ATOM 538 CA ASP A 32 -10.919 -2.451 -8.053 1.00 3.17 C ATOM 539 C ASP A 32 -11.323 -3.388 -9.190 1.00 3.14 C ATOM 540 O ASP A 32 -11.146 -3.096 -10.369 1.00 3.47 O ATOM 541 CB ASP A 32 -11.987 -1.388 -7.818 1.00 3.99 C ATOM 542 CG ASP A 32 -13.220 -1.942 -7.130 1.00 4.29 C ATOM 543 OD1 ASP A 32 -13.256 -3.161 -6.869 1.00 4.50 O ATOM 544 OD2 ASP A 32 -14.164 -1.163 -6.870 1.00 4.65 O ATOM 0 H ASP A 32 -8.923 -2.070 -7.574 1.00 3.37 H new ATOM 0 HA ASP A 32 -10.836 -3.048 -7.145 1.00 3.17 H new ATOM 0 HB2 ASP A 32 -11.568 -0.585 -7.212 1.00 3.99 H new ATOM 0 HB3 ASP A 32 -12.275 -0.950 -8.774 1.00 3.99 H new ATOM 549 N VAL A 33 -11.883 -4.514 -8.816 1.00 3.17 N ATOM 550 CA VAL A 33 -12.165 -5.586 -9.764 1.00 3.55 C ATOM 551 C VAL A 33 -13.052 -6.649 -9.126 1.00 3.69 C ATOM 552 O VAL A 33 -14.028 -7.098 -9.730 1.00 4.19 O ATOM 553 CB VAL A 33 -10.861 -6.231 -10.308 1.00 4.21 C ATOM 554 CG1 VAL A 33 -10.021 -6.840 -9.189 1.00 5.00 C ATOM 555 CG2 VAL A 33 -11.172 -7.270 -11.375 1.00 4.87 C ATOM 0 H VAL A 33 -12.157 -4.720 -7.855 1.00 3.17 H new ATOM 0 HA VAL A 33 -12.695 -5.143 -10.607 1.00 3.55 H new ATOM 0 HB VAL A 33 -10.272 -5.435 -10.764 1.00 4.21 H new ATOM 0 HG11 VAL A 33 -9.118 -7.281 -9.611 1.00 5.00 H new ATOM 0 HG12 VAL A 33 -9.746 -6.063 -8.476 1.00 5.00 H new ATOM 0 HG13 VAL A 33 -10.598 -7.612 -8.680 1.00 5.00 H new ATOM 0 HG21 VAL A 33 -10.242 -7.707 -11.740 1.00 4.87 H new ATOM 0 HG22 VAL A 33 -11.798 -8.054 -10.948 1.00 4.87 H new ATOM 0 HG23 VAL A 33 -11.699 -6.795 -12.203 1.00 4.87 H new ATOM 565 N HIS A 34 -12.722 -7.051 -7.905 1.00 3.73 N ATOM 566 CA HIS A 34 -13.558 -8.006 -7.192 1.00 4.44 C ATOM 567 C HIS A 34 -13.799 -7.510 -5.773 1.00 4.15 C ATOM 568 O HIS A 34 -14.002 -8.285 -4.842 1.00 4.91 O ATOM 569 CB HIS A 34 -12.899 -9.390 -7.196 1.00 5.51 C ATOM 570 CG HIS A 34 -13.815 -10.500 -6.779 1.00 6.47 C ATOM 571 ND1 HIS A 34 -13.514 -11.373 -5.764 1.00 7.18 N ATOM 572 CD2 HIS A 34 -15.025 -10.884 -7.256 1.00 7.10 C ATOM 573 CE1 HIS A 34 -14.492 -12.243 -5.629 1.00 8.09 C ATOM 574 NE2 HIS A 34 -15.424 -11.972 -6.523 1.00 8.04 N ATOM 0 H HIS A 34 -11.896 -6.737 -7.396 1.00 3.73 H new ATOM 0 HA HIS A 34 -14.522 -8.096 -7.693 1.00 4.44 H new ATOM 0 HB2 HIS A 34 -12.523 -9.599 -8.197 1.00 5.51 H new ATOM 0 HB3 HIS A 34 -12.037 -9.373 -6.529 1.00 5.51 H new ATOM 0 HD2 HIS A 34 -15.572 -10.419 -8.063 1.00 7.10 H new ATOM 0 HE1 HIS A 34 -14.526 -13.045 -4.907 1.00 8.09 H new ATOM 0 HE2 HIS A 34 -16.296 -12.486 -6.648 1.00 8.04 H new ATOM 583 N ASN A 35 -13.787 -6.195 -5.631 1.00 3.43 N ATOM 584 CA ASN A 35 -13.880 -5.560 -4.324 1.00 3.78 C ATOM 585 C ASN A 35 -14.889 -4.426 -4.366 1.00 3.71 C ATOM 586 O ASN A 35 -14.826 -3.483 -3.577 1.00 4.23 O ATOM 587 CB ASN A 35 -12.519 -5.018 -3.896 1.00 4.29 C ATOM 588 CG ASN A 35 -11.410 -5.367 -4.872 1.00 3.70 C ATOM 589 OD1 ASN A 35 -10.722 -6.375 -4.719 1.00 4.28 O ATOM 590 ND2 ASN A 35 -11.255 -4.558 -5.909 1.00 2.92 N ATOM 0 H ASN A 35 -13.713 -5.541 -6.410 1.00 3.43 H new ATOM 0 HA ASN A 35 -14.207 -6.307 -3.601 1.00 3.78 H new ATOM 0 HB2 ASN A 35 -12.580 -3.934 -3.796 1.00 4.29 H new ATOM 0 HB3 ASN A 35 -12.269 -5.415 -2.912 1.00 4.29 H new ATOM 0 HD21 ASN A 35 -10.546 -4.762 -6.614 1.00 2.92 H new ATOM 0 HD22 ASN A 35 -11.844 -3.731 -6.003 1.00 2.92 H new ATOM 597 N PHE A 36 -15.813 -4.528 -5.300 1.00 3.60 N ATOM 598 CA PHE A 36 -16.882 -3.552 -5.443 1.00 4.03 C ATOM 599 C PHE A 36 -17.849 -3.583 -4.248 1.00 4.73 C ATOM 600 O PHE A 36 -18.203 -2.523 -3.723 1.00 5.53 O ATOM 601 CB PHE A 36 -17.623 -3.781 -6.758 1.00 4.21 C ATOM 602 CG PHE A 36 -16.943 -3.144 -7.929 1.00 4.49 C ATOM 603 CD1 PHE A 36 -15.978 -3.836 -8.643 1.00 4.77 C ATOM 604 CD2 PHE A 36 -17.269 -1.858 -8.319 1.00 4.99 C ATOM 605 CE1 PHE A 36 -15.355 -3.256 -9.727 1.00 5.57 C ATOM 606 CE2 PHE A 36 -16.650 -1.273 -9.404 1.00 5.69 C ATOM 607 CZ PHE A 36 -15.677 -1.951 -10.089 1.00 5.98 C ATOM 0 H PHE A 36 -15.847 -5.287 -5.981 1.00 3.60 H new ATOM 0 HA PHE A 36 -16.434 -2.558 -5.460 1.00 4.03 H new ATOM 0 HB2 PHE A 36 -17.714 -4.853 -6.936 1.00 4.21 H new ATOM 0 HB3 PHE A 36 -18.635 -3.385 -6.673 1.00 4.21 H new ATOM 0 HD1 PHE A 36 -15.711 -4.840 -8.347 1.00 4.77 H new ATOM 0 HD2 PHE A 36 -18.016 -1.306 -7.768 1.00 4.99 H new ATOM 0 HE1 PHE A 36 -14.621 -3.811 -10.292 1.00 5.57 H new ATOM 0 HE2 PHE A 36 -16.933 -0.278 -9.714 1.00 5.69 H new ATOM 0 HZ PHE A 36 -15.160 -1.474 -10.909 1.00 5.98 H new ATOM 617 N PRO A 37 -18.321 -4.777 -3.810 1.00 4.89 N ATOM 618 CA PRO A 37 -19.156 -4.899 -2.604 1.00 5.92 C ATOM 619 C PRO A 37 -18.516 -4.285 -1.338 1.00 6.51 C ATOM 620 O PRO A 37 -19.193 -3.543 -0.629 1.00 7.44 O ATOM 621 CB PRO A 37 -19.367 -6.411 -2.455 1.00 6.27 C ATOM 622 CG PRO A 37 -19.193 -6.947 -3.833 1.00 5.62 C ATOM 623 CD PRO A 37 -18.143 -6.088 -4.476 1.00 4.61 C ATOM 0 HA PRO A 37 -20.086 -4.341 -2.711 1.00 5.92 H new ATOM 0 HB2 PRO A 37 -18.645 -6.847 -1.765 1.00 6.27 H new ATOM 0 HB3 PRO A 37 -20.359 -6.637 -2.063 1.00 6.27 H new ATOM 0 HG2 PRO A 37 -18.883 -7.992 -3.810 1.00 5.62 H new ATOM 0 HG3 PRO A 37 -20.129 -6.904 -4.390 1.00 5.62 H new ATOM 0 HD2 PRO A 37 -17.142 -6.488 -4.315 1.00 4.61 H new ATOM 0 HD3 PRO A 37 -18.288 -6.015 -5.554 1.00 4.61 H new ATOM 631 N PRO A 38 -17.233 -4.609 -1.005 1.00 6.24 N ATOM 632 CA PRO A 38 -16.496 -3.959 0.085 1.00 7.06 C ATOM 633 C PRO A 38 -16.792 -2.466 0.225 1.00 7.57 C ATOM 634 O PRO A 38 -16.444 -1.663 -0.642 1.00 7.35 O ATOM 635 CB PRO A 38 -15.049 -4.186 -0.325 1.00 6.60 C ATOM 636 CG PRO A 38 -15.072 -5.543 -0.920 1.00 5.90 C ATOM 637 CD PRO A 38 -16.404 -5.670 -1.611 1.00 5.44 C ATOM 0 HA PRO A 38 -16.766 -4.366 1.059 1.00 7.06 H new ATOM 0 HB2 PRO A 38 -14.712 -3.438 -1.043 1.00 6.60 H new ATOM 0 HB3 PRO A 38 -14.376 -4.133 0.530 1.00 6.60 H new ATOM 0 HG2 PRO A 38 -14.252 -5.673 -1.626 1.00 5.90 H new ATOM 0 HG3 PRO A 38 -14.956 -6.308 -0.152 1.00 5.90 H new ATOM 0 HD2 PRO A 38 -16.308 -5.533 -2.688 1.00 5.44 H new ATOM 0 HD3 PRO A 38 -16.842 -6.656 -1.453 1.00 5.44 H new ATOM 645 N ASP A 39 -17.451 -2.114 1.319 1.00 8.47 N ATOM 646 CA ASP A 39 -17.873 -0.750 1.571 1.00 9.29 C ATOM 647 C ASP A 39 -16.755 0.061 2.213 1.00 10.02 C ATOM 648 O ASP A 39 -16.632 0.026 3.458 1.00 10.39 O ATOM 649 CB ASP A 39 -19.080 -0.787 2.491 1.00 10.11 C ATOM 650 CG ASP A 39 -20.068 0.318 2.201 1.00 10.93 C ATOM 651 OD1 ASP A 39 -19.924 1.411 2.790 1.00 11.49 O ATOM 652 OD2 ASP A 39 -20.988 0.110 1.387 1.00 11.14 O ATOM 653 OXT ASP A 39 -15.986 0.710 1.477 1.00 10.37 O ATOM 0 H ASP A 39 -17.707 -2.770 2.057 1.00 8.47 H new ATOM 0 HA ASP A 39 -18.128 -0.271 0.626 1.00 9.29 H new ATOM 0 HB2 ASP A 39 -19.579 -1.751 2.390 1.00 10.11 H new ATOM 0 HB3 ASP A 39 -18.746 -0.708 3.525 1.00 10.11 H new TER 658 ASP A 39