USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 288 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 1 ALA N :NH3+ -96:sc= 0.0373 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0.0142 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.0482 X(o=-0.048,f=0) USER MOD Single : A 9 HIS : no HD1:sc= -3.7! C(o=-3.7!,f=-3.8!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= -0.44 USER MOD Single : A 16 GLN : amide:sc= -2.87! C(o=-2.9!,f=-7.1!) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.009) USER MOD Single : A 26 HIS : no HD1:sc= -0.402 X(o=-0.4,f=-0.6!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc=-0.00402 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -20.122 13.922 -3.638 1.00 0.00 N ATOM 2 CA ALA A 1 -18.976 14.500 -4.397 1.00 0.00 C ATOM 3 C ALA A 1 -17.731 13.639 -4.175 1.00 0.00 C ATOM 4 O ALA A 1 -17.544 13.062 -3.123 1.00 0.00 O ATOM 5 CB ALA A 1 -18.703 15.923 -3.904 1.00 0.00 C ATOM 0 H1 ALA A 1 -20.687 13.319 -4.269 1.00 0.00 H new ATOM 0 H2 ALA A 1 -19.762 13.353 -2.846 1.00 0.00 H new ATOM 0 H3 ALA A 1 -20.717 14.691 -3.269 1.00 0.00 H new ATOM 0 HA ALA A 1 -19.219 14.522 -5.459 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -17.865 16.346 -4.459 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -19.589 16.538 -4.060 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -18.460 15.900 -2.842 1.00 0.00 H new ATOM 13 N VAL A 2 -16.877 13.550 -5.158 1.00 0.00 N ATOM 14 CA VAL A 2 -15.646 12.729 -5.004 1.00 0.00 C ATOM 15 C VAL A 2 -15.021 12.998 -3.633 1.00 0.00 C ATOM 16 O VAL A 2 -15.097 14.092 -3.112 1.00 0.00 O ATOM 17 CB VAL A 2 -14.645 13.092 -6.103 1.00 0.00 C ATOM 18 CG1 VAL A 2 -14.460 14.611 -6.149 1.00 0.00 C ATOM 19 CG2 VAL A 2 -13.301 12.425 -5.805 1.00 0.00 C ATOM 0 H VAL A 2 -16.980 14.012 -6.062 1.00 0.00 H new ATOM 0 HA VAL A 2 -15.903 11.673 -5.085 1.00 0.00 H new ATOM 0 HB VAL A 2 -15.021 12.744 -7.065 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -13.747 14.867 -6.932 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -15.417 15.088 -6.360 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.084 14.961 -5.188 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.586 12.682 -6.587 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.927 12.774 -4.842 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.431 11.343 -5.773 1.00 0.00 H new ATOM 29 N SER A 3 -14.406 12.009 -3.045 1.00 0.00 N ATOM 30 CA SER A 3 -13.779 12.212 -1.707 1.00 0.00 C ATOM 31 C SER A 3 -12.442 12.940 -1.870 1.00 0.00 C ATOM 32 O SER A 3 -11.845 12.938 -2.928 1.00 0.00 O ATOM 33 CB SER A 3 -13.544 10.854 -1.040 1.00 0.00 C ATOM 34 OG SER A 3 -12.264 10.845 -0.421 1.00 0.00 O ATOM 0 H SER A 3 -14.310 11.070 -3.432 1.00 0.00 H new ATOM 0 HA SER A 3 -14.443 12.812 -1.085 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.320 10.662 -0.299 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.607 10.057 -1.781 1.00 0.00 H new ATOM 0 HG SER A 3 -12.114 9.976 0.007 1.00 0.00 H new ATOM 40 N GLU A 4 -11.968 13.565 -0.825 1.00 0.00 N ATOM 41 CA GLU A 4 -10.671 14.293 -0.912 1.00 0.00 C ATOM 42 C GLU A 4 -9.553 13.409 -0.362 1.00 0.00 C ATOM 43 O GLU A 4 -8.606 13.083 -1.050 1.00 0.00 O ATOM 44 CB GLU A 4 -10.752 15.575 -0.080 1.00 0.00 C ATOM 45 CG GLU A 4 -9.558 16.474 -0.405 1.00 0.00 C ATOM 46 CD GLU A 4 -9.752 17.838 0.260 1.00 0.00 C ATOM 47 OE1 GLU A 4 -10.733 18.493 -0.052 1.00 0.00 O ATOM 48 OE2 GLU A 4 -8.917 18.204 1.070 1.00 0.00 O ATOM 0 H GLU A 4 -12.425 13.602 0.086 1.00 0.00 H new ATOM 0 HA GLU A 4 -10.464 14.541 -1.953 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -11.684 16.100 -0.292 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.758 15.331 0.982 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.635 16.013 -0.052 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.462 16.594 -1.484 1.00 0.00 H new ATOM 55 N HIS A 5 -9.656 13.021 0.879 1.00 0.00 N ATOM 56 CA HIS A 5 -8.603 12.163 1.485 1.00 0.00 C ATOM 57 C HIS A 5 -8.186 11.078 0.503 1.00 0.00 C ATOM 58 O HIS A 5 -7.070 10.607 0.542 1.00 0.00 O ATOM 59 CB HIS A 5 -9.134 11.522 2.757 1.00 0.00 C ATOM 60 CG HIS A 5 -8.190 11.793 3.893 1.00 0.00 C ATOM 61 ND1 HIS A 5 -6.921 11.236 3.955 1.00 0.00 N ATOM 62 CD2 HIS A 5 -8.320 12.557 5.024 1.00 0.00 C ATOM 63 CE1 HIS A 5 -6.343 11.671 5.090 1.00 0.00 C ATOM 64 NE2 HIS A 5 -7.153 12.478 5.780 1.00 0.00 N ATOM 0 H HIS A 5 -10.428 13.263 1.501 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.737 12.780 1.724 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.122 11.918 2.990 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.247 10.447 2.614 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -9.195 13.133 5.289 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -5.346 11.400 5.404 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -6.959 12.938 6.670 1.00 0.00 H new ATOM 72 N GLN A 6 -9.060 10.675 -0.380 1.00 0.00 N ATOM 73 CA GLN A 6 -8.675 9.623 -1.355 1.00 0.00 C ATOM 74 C GLN A 6 -7.296 9.968 -1.918 1.00 0.00 C ATOM 75 O GLN A 6 -6.792 11.054 -1.709 1.00 0.00 O ATOM 76 CB GLN A 6 -9.697 9.563 -2.480 1.00 0.00 C ATOM 77 CG GLN A 6 -10.524 8.282 -2.354 1.00 0.00 C ATOM 78 CD GLN A 6 -11.112 7.916 -3.719 1.00 0.00 C ATOM 79 OE1 GLN A 6 -12.314 7.902 -3.891 1.00 0.00 O ATOM 80 NE2 GLN A 6 -10.309 7.617 -4.702 1.00 0.00 N ATOM 0 H GLN A 6 -10.014 11.026 -0.466 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.643 8.650 -0.864 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -10.350 10.435 -2.439 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.192 9.588 -3.446 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -9.899 7.468 -1.986 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -11.324 8.423 -1.628 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -9.299 7.629 -4.557 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -10.691 7.371 -5.616 1.00 0.00 H new ATOM 89 N LEU A 7 -6.660 9.061 -2.601 1.00 0.00 N ATOM 90 CA LEU A 7 -5.304 9.369 -3.124 1.00 0.00 C ATOM 91 C LEU A 7 -4.360 9.416 -1.925 1.00 0.00 C ATOM 92 O LEU A 7 -3.470 8.600 -1.793 1.00 0.00 O ATOM 93 CB LEU A 7 -5.310 10.722 -3.842 1.00 0.00 C ATOM 94 CG LEU A 7 -5.003 10.509 -5.325 1.00 0.00 C ATOM 95 CD1 LEU A 7 -6.099 11.157 -6.173 1.00 0.00 C ATOM 96 CD2 LEU A 7 -3.654 11.146 -5.664 1.00 0.00 C ATOM 0 H LEU A 7 -7.016 8.130 -2.818 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.984 8.612 -3.840 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.281 11.204 -3.725 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.569 11.386 -3.397 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.964 9.440 -5.536 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -5.879 11.005 -7.230 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -7.061 10.703 -5.933 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -6.139 12.225 -5.961 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.435 10.994 -6.721 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.692 12.214 -5.451 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.872 10.684 -5.062 1.00 0.00 H new ATOM 108 N LEU A 8 -4.574 10.341 -1.024 1.00 0.00 N ATOM 109 CA LEU A 8 -3.742 10.412 0.169 1.00 0.00 C ATOM 110 C LEU A 8 -4.175 9.282 1.098 1.00 0.00 C ATOM 111 O LEU A 8 -3.401 8.742 1.863 1.00 0.00 O ATOM 112 CB LEU A 8 -3.986 11.751 0.835 1.00 0.00 C ATOM 113 CG LEU A 8 -3.487 11.693 2.267 1.00 0.00 C ATOM 114 CD1 LEU A 8 -2.031 11.244 2.256 1.00 0.00 C ATOM 115 CD2 LEU A 8 -3.601 13.073 2.907 1.00 0.00 C ATOM 0 H LEU A 8 -5.305 11.050 -1.084 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.683 10.314 -0.070 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.471 12.542 0.289 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.049 11.992 0.817 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.087 10.989 2.844 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.657 11.197 3.279 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.958 10.258 1.797 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.435 11.955 1.684 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.242 13.028 3.935 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.999 13.786 2.343 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.643 13.392 2.900 1.00 0.00 H new ATOM 127 N HIS A 9 -5.431 8.941 1.026 1.00 0.00 N ATOM 128 CA HIS A 9 -5.984 7.870 1.880 1.00 0.00 C ATOM 129 C HIS A 9 -5.246 6.558 1.622 1.00 0.00 C ATOM 130 O HIS A 9 -5.031 5.781 2.530 1.00 0.00 O ATOM 131 CB HIS A 9 -7.475 7.705 1.563 1.00 0.00 C ATOM 132 CG HIS A 9 -7.950 6.415 2.119 1.00 0.00 C ATOM 133 ND1 HIS A 9 -8.699 5.492 1.410 1.00 0.00 N ATOM 134 CD2 HIS A 9 -7.770 5.902 3.347 1.00 0.00 C ATOM 135 CE1 HIS A 9 -8.941 4.460 2.240 1.00 0.00 C ATOM 136 NE2 HIS A 9 -8.393 4.661 3.444 1.00 0.00 N ATOM 0 H HIS A 9 -6.107 9.373 0.395 1.00 0.00 H new ATOM 0 HA HIS A 9 -5.858 8.136 2.929 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -8.044 8.531 1.990 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -7.635 7.732 0.485 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -7.222 6.383 4.144 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -9.506 3.581 1.968 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -8.425 4.042 4.254 1.00 0.00 H new ATOM 144 N ASP A 10 -4.839 6.333 0.400 1.00 0.00 N ATOM 145 CA ASP A 10 -4.089 5.105 0.043 1.00 0.00 C ATOM 146 C ASP A 10 -4.426 3.948 0.983 1.00 0.00 C ATOM 147 O ASP A 10 -5.325 3.179 0.722 1.00 0.00 O ATOM 148 CB ASP A 10 -2.632 5.468 0.140 1.00 0.00 C ATOM 149 CG ASP A 10 -1.764 4.213 0.274 1.00 0.00 C ATOM 150 OD1 ASP A 10 -2.226 3.154 -0.117 1.00 0.00 O ATOM 151 OD2 ASP A 10 -0.654 4.332 0.763 1.00 0.00 O ATOM 0 H ASP A 10 -5.002 6.969 -0.381 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.352 4.765 -0.959 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.333 6.029 -0.745 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.472 6.119 0.999 1.00 0.00 H new ATOM 156 N LYS A 11 -3.706 3.825 2.072 1.00 0.00 N ATOM 157 CA LYS A 11 -3.975 2.724 3.040 1.00 0.00 C ATOM 158 C LYS A 11 -5.483 2.544 3.196 1.00 0.00 C ATOM 159 O LYS A 11 -6.111 3.168 4.027 1.00 0.00 O ATOM 160 CB LYS A 11 -3.365 3.084 4.395 1.00 0.00 C ATOM 161 CG LYS A 11 -2.310 2.044 4.778 1.00 0.00 C ATOM 162 CD LYS A 11 -2.908 1.050 5.775 1.00 0.00 C ATOM 163 CE LYS A 11 -1.876 0.728 6.858 1.00 0.00 C ATOM 164 NZ LYS A 11 -2.547 0.688 8.187 1.00 0.00 N ATOM 0 H LYS A 11 -2.939 4.446 2.330 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.533 1.798 2.673 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.913 4.075 4.350 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.144 3.124 5.156 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.963 1.518 3.888 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.442 2.536 5.216 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.807 1.469 6.228 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.207 0.137 5.260 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.401 -0.231 6.649 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.088 1.481 6.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.846 0.469 8.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.980 1.612 8.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.284 -0.046 8.182 1.00 0.00 H new ATOM 178 N GLY A 12 -6.072 1.712 2.386 1.00 0.00 N ATOM 179 CA GLY A 12 -7.537 1.509 2.461 1.00 0.00 C ATOM 180 C GLY A 12 -8.008 1.268 1.042 1.00 0.00 C ATOM 181 O GLY A 12 -8.919 0.503 0.793 1.00 0.00 O ATOM 0 H GLY A 12 -5.595 1.162 1.672 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.779 0.660 3.100 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.029 2.382 2.891 1.00 0.00 H new ATOM 185 N LYS A 13 -7.339 1.881 0.103 1.00 0.00 N ATOM 186 CA LYS A 13 -7.664 1.659 -1.318 1.00 0.00 C ATOM 187 C LYS A 13 -7.235 0.281 -1.639 1.00 0.00 C ATOM 188 O LYS A 13 -6.341 0.068 -2.427 1.00 0.00 O ATOM 189 CB LYS A 13 -6.899 2.647 -2.164 1.00 0.00 C ATOM 190 CG LYS A 13 -7.747 3.888 -2.346 1.00 0.00 C ATOM 191 CD LYS A 13 -8.689 3.663 -3.523 1.00 0.00 C ATOM 192 CE LYS A 13 -10.108 4.074 -3.126 1.00 0.00 C ATOM 193 NZ LYS A 13 -11.044 2.949 -3.404 1.00 0.00 N ATOM 0 H LYS A 13 -6.573 2.533 0.272 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.728 1.792 -1.513 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.954 2.902 -1.685 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.658 2.209 -3.132 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.316 4.094 -1.440 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.114 4.756 -2.529 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.358 4.244 -4.384 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.672 2.615 -3.821 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.140 4.336 -2.068 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.411 4.960 -3.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.010 3.226 -3.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.020 2.720 -4.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.757 2.115 -2.853 1.00 0.00 H new ATOM 207 N SER A 14 -7.828 -0.669 -0.982 1.00 0.00 N ATOM 208 CA SER A 14 -7.391 -2.034 -1.196 1.00 0.00 C ATOM 209 C SER A 14 -5.918 -1.997 -0.961 1.00 0.00 C ATOM 210 O SER A 14 -5.176 -1.714 -1.863 1.00 0.00 O ATOM 211 CB SER A 14 -7.706 -2.472 -2.626 1.00 0.00 C ATOM 212 OG SER A 14 -8.646 -1.570 -3.195 1.00 0.00 O ATOM 0 H SER A 14 -8.589 -0.544 -0.315 1.00 0.00 H new ATOM 0 HA SER A 14 -7.892 -2.744 -0.538 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.794 -2.490 -3.223 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.109 -3.485 -2.628 1.00 0.00 H new ATOM 0 HG SER A 14 -8.850 -1.846 -4.113 1.00 0.00 H new ATOM 218 N ILE A 15 -5.480 -2.267 0.254 1.00 0.00 N ATOM 219 CA ILE A 15 -4.014 -2.255 0.547 1.00 0.00 C ATOM 220 C ILE A 15 -3.325 -2.759 -0.714 1.00 0.00 C ATOM 221 O ILE A 15 -2.278 -2.288 -1.109 1.00 0.00 O ATOM 222 CB ILE A 15 -3.749 -3.179 1.699 1.00 0.00 C ATOM 223 CG1 ILE A 15 -4.218 -4.543 1.273 1.00 0.00 C ATOM 224 CG2 ILE A 15 -4.533 -2.717 2.929 1.00 0.00 C ATOM 225 CD1 ILE A 15 -3.098 -5.254 0.508 1.00 0.00 C ATOM 0 H ILE A 15 -6.078 -2.494 1.049 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.649 -1.263 0.813 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.691 -3.190 1.960 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.505 -5.129 2.146 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.103 -4.454 0.643 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.336 -3.393 3.761 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.223 -1.708 3.200 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.599 -2.721 2.703 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.439 -6.242 0.200 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.832 -4.670 -0.373 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.225 -5.356 1.153 1.00 0.00 H new ATOM 237 N GLN A 16 -4.029 -3.648 -1.397 1.00 0.00 N ATOM 238 CA GLN A 16 -3.613 -4.151 -2.725 1.00 0.00 C ATOM 239 C GLN A 16 -2.858 -3.032 -3.411 1.00 0.00 C ATOM 240 O GLN A 16 -1.871 -3.232 -4.091 1.00 0.00 O ATOM 241 CB GLN A 16 -4.892 -4.387 -3.549 1.00 0.00 C ATOM 242 CG GLN A 16 -5.981 -5.041 -2.695 1.00 0.00 C ATOM 243 CD GLN A 16 -5.384 -6.182 -1.869 1.00 0.00 C ATOM 244 OE1 GLN A 16 -4.286 -6.629 -2.131 1.00 0.00 O ATOM 245 NE2 GLN A 16 -6.069 -6.680 -0.877 1.00 0.00 N ATOM 0 H GLN A 16 -4.904 -4.049 -1.060 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.013 -5.057 -2.636 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.255 -3.438 -3.944 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.665 -5.022 -4.405 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -6.431 -4.300 -2.035 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -6.777 -5.422 -3.335 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.992 -6.306 -0.656 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.682 -7.444 -0.323 1.00 0.00 H new ATOM 254 N ASP A 17 -3.344 -1.838 -3.209 1.00 0.00 N ATOM 255 CA ASP A 17 -2.684 -0.660 -3.822 1.00 0.00 C ATOM 256 C ASP A 17 -1.593 -0.166 -2.885 1.00 0.00 C ATOM 257 O ASP A 17 -0.457 -0.014 -3.289 1.00 0.00 O ATOM 258 CB ASP A 17 -3.711 0.444 -4.079 1.00 0.00 C ATOM 259 CG ASP A 17 -4.940 -0.151 -4.768 1.00 0.00 C ATOM 260 OD1 ASP A 17 -4.811 -1.216 -5.351 1.00 0.00 O ATOM 261 OD2 ASP A 17 -5.992 0.465 -4.700 1.00 0.00 O ATOM 0 H ASP A 17 -4.169 -1.631 -2.646 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.241 -0.940 -4.778 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.000 0.912 -3.138 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.274 1.224 -4.702 1.00 0.00 H new ATOM 266 N LEU A 18 -1.897 0.048 -1.626 1.00 0.00 N ATOM 267 CA LEU A 18 -0.821 0.478 -0.685 1.00 0.00 C ATOM 268 C LEU A 18 0.364 -0.451 -0.940 1.00 0.00 C ATOM 269 O LEU A 18 1.516 -0.095 -0.785 1.00 0.00 O ATOM 270 CB LEU A 18 -1.300 0.334 0.761 1.00 0.00 C ATOM 271 CG LEU A 18 -0.110 0.481 1.714 1.00 0.00 C ATOM 272 CD1 LEU A 18 0.255 1.960 1.850 1.00 0.00 C ATOM 273 CD2 LEU A 18 -0.486 -0.080 3.087 1.00 0.00 C ATOM 0 H LEU A 18 -2.826 -0.055 -1.218 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.549 1.522 -0.841 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.052 1.091 0.983 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.774 -0.637 0.903 1.00 0.00 H new ATOM 0 HG LEU A 18 0.744 -0.068 1.318 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.102 2.065 2.528 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.522 2.360 0.872 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.598 2.510 2.247 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.360 0.024 3.767 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.340 0.470 3.483 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.747 -1.134 2.990 1.00 0.00 H new ATOM 285 N ARG A 19 0.055 -1.640 -1.381 1.00 0.00 N ATOM 286 CA ARG A 19 1.095 -2.636 -1.724 1.00 0.00 C ATOM 287 C ARG A 19 1.870 -2.109 -2.924 1.00 0.00 C ATOM 288 O ARG A 19 3.077 -1.983 -2.897 1.00 0.00 O ATOM 289 CB ARG A 19 0.373 -3.949 -2.083 1.00 0.00 C ATOM 290 CG ARG A 19 1.100 -4.699 -3.207 1.00 0.00 C ATOM 291 CD ARG A 19 0.247 -5.881 -3.674 1.00 0.00 C ATOM 292 NE ARG A 19 -0.617 -6.353 -2.557 1.00 0.00 N ATOM 293 CZ ARG A 19 -0.552 -7.596 -2.162 1.00 0.00 C ATOM 294 NH1 ARG A 19 0.375 -7.965 -1.321 1.00 0.00 N ATOM 295 NH2 ARG A 19 -1.414 -8.468 -2.607 1.00 0.00 N ATOM 0 H ARG A 19 -0.902 -1.965 -1.519 1.00 0.00 H new ATOM 0 HA ARG A 19 1.786 -2.810 -0.900 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.311 -4.585 -1.200 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.650 -3.731 -2.391 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.293 -4.025 -4.042 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.068 -5.054 -2.854 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.370 -5.583 -4.522 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.890 -6.692 -4.016 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.260 -5.706 -2.100 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.048 -7.283 -0.972 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.426 -8.936 -1.012 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.139 -8.179 -3.264 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.363 -9.439 -2.298 1.00 0.00 H new ATOM 309 N ARG A 20 1.176 -1.801 -3.984 1.00 0.00 N ATOM 310 CA ARG A 20 1.867 -1.286 -5.184 1.00 0.00 C ATOM 311 C ARG A 20 2.574 0.019 -4.825 1.00 0.00 C ATOM 312 O ARG A 20 3.456 0.480 -5.522 1.00 0.00 O ATOM 313 CB ARG A 20 0.862 -1.111 -6.320 1.00 0.00 C ATOM 314 CG ARG A 20 0.163 0.247 -6.241 1.00 0.00 C ATOM 315 CD ARG A 20 -0.488 0.538 -7.593 1.00 0.00 C ATOM 316 NE ARG A 20 -1.813 -0.142 -7.669 1.00 0.00 N ATOM 317 CZ ARG A 20 -2.434 -0.229 -8.813 1.00 0.00 C ATOM 318 NH1 ARG A 20 -1.754 -0.403 -9.913 1.00 0.00 N ATOM 319 NH2 ARG A 20 -3.735 -0.140 -8.858 1.00 0.00 N ATOM 0 H ARG A 20 0.163 -1.886 -4.065 1.00 0.00 H new ATOM 0 HA ARG A 20 2.622 -1.993 -5.529 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.373 -1.204 -7.278 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.119 -1.908 -6.277 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.589 0.240 -5.452 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.881 1.028 -5.990 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.612 1.613 -7.724 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.157 0.191 -8.400 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.233 -0.538 -6.828 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.737 -0.471 -9.878 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.240 -0.471 -10.807 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.267 -0.002 -7.999 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.220 -0.208 -9.753 1.00 0.00 H new ATOM 333 N ARG A 21 2.244 0.588 -3.701 1.00 0.00 N ATOM 334 CA ARG A 21 2.966 1.807 -3.274 1.00 0.00 C ATOM 335 C ARG A 21 4.335 1.317 -2.829 1.00 0.00 C ATOM 336 O ARG A 21 5.342 1.981 -2.979 1.00 0.00 O ATOM 337 CB ARG A 21 2.226 2.477 -2.114 1.00 0.00 C ATOM 338 CG ARG A 21 1.502 3.721 -2.627 1.00 0.00 C ATOM 339 CD ARG A 21 0.607 3.339 -3.807 1.00 0.00 C ATOM 340 NE ARG A 21 -0.505 2.470 -3.331 1.00 0.00 N ATOM 341 CZ ARG A 21 -1.718 2.675 -3.765 1.00 0.00 C ATOM 342 NH1 ARG A 21 -1.925 2.902 -5.032 1.00 0.00 N ATOM 343 NH2 ARG A 21 -2.723 2.654 -2.933 1.00 0.00 N ATOM 0 H ARG A 21 1.513 0.263 -3.068 1.00 0.00 H new ATOM 0 HA ARG A 21 3.040 2.547 -4.071 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.511 1.782 -1.674 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.930 2.750 -1.328 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.903 4.161 -1.830 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.226 4.475 -2.935 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.205 4.237 -4.277 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.191 2.817 -4.565 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.319 1.717 -2.668 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.139 2.919 -5.682 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.873 3.062 -5.373 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.561 2.477 -1.942 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.671 2.815 -3.274 1.00 0.00 H new ATOM 357 N PHE A 22 4.363 0.113 -2.322 1.00 0.00 N ATOM 358 CA PHE A 22 5.639 -0.505 -1.903 1.00 0.00 C ATOM 359 C PHE A 22 6.159 -1.346 -3.066 1.00 0.00 C ATOM 360 O PHE A 22 7.336 -1.622 -3.165 1.00 0.00 O ATOM 361 CB PHE A 22 5.394 -1.386 -0.701 1.00 0.00 C ATOM 362 CG PHE A 22 4.755 -0.543 0.334 1.00 0.00 C ATOM 363 CD1 PHE A 22 5.251 0.739 0.569 1.00 0.00 C ATOM 364 CD2 PHE A 22 3.645 -1.015 1.029 1.00 0.00 C ATOM 365 CE1 PHE A 22 4.639 1.551 1.506 1.00 0.00 C ATOM 366 CE2 PHE A 22 3.026 -0.200 1.963 1.00 0.00 C ATOM 367 CZ PHE A 22 3.527 1.081 2.199 1.00 0.00 C ATOM 0 H PHE A 22 3.539 -0.471 -2.181 1.00 0.00 H new ATOM 0 HA PHE A 22 6.369 0.259 -1.637 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.751 -2.226 -0.964 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.331 -1.804 -0.333 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.110 1.096 0.021 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.269 -2.010 0.841 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.021 2.543 1.699 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.161 -0.554 2.505 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.046 1.716 2.928 1.00 0.00 H new ATOM 377 N PHE A 23 5.255 -1.749 -3.943 1.00 0.00 N ATOM 378 CA PHE A 23 5.621 -2.584 -5.141 1.00 0.00 C ATOM 379 C PHE A 23 7.099 -2.410 -5.479 1.00 0.00 C ATOM 380 O PHE A 23 7.927 -3.243 -5.168 1.00 0.00 O ATOM 381 CB PHE A 23 4.816 -2.122 -6.356 1.00 0.00 C ATOM 382 CG PHE A 23 3.952 -3.218 -6.874 1.00 0.00 C ATOM 383 CD1 PHE A 23 3.386 -4.144 -5.997 1.00 0.00 C ATOM 384 CD2 PHE A 23 3.693 -3.283 -8.243 1.00 0.00 C ATOM 385 CE1 PHE A 23 2.559 -5.143 -6.497 1.00 0.00 C ATOM 386 CE2 PHE A 23 2.864 -4.275 -8.740 1.00 0.00 C ATOM 387 CZ PHE A 23 2.301 -5.202 -7.869 1.00 0.00 C ATOM 0 H PHE A 23 4.261 -1.528 -3.875 1.00 0.00 H new ATOM 0 HA PHE A 23 5.407 -3.626 -4.904 1.00 0.00 H new ATOM 0 HB2 PHE A 23 4.199 -1.266 -6.083 1.00 0.00 H new ATOM 0 HB3 PHE A 23 5.495 -1.788 -7.141 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.589 -4.085 -4.938 1.00 0.00 H new ATOM 0 HD2 PHE A 23 4.137 -2.562 -8.913 1.00 0.00 H new ATOM 0 HE1 PHE A 23 2.119 -5.869 -5.829 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.656 -4.329 -9.798 1.00 0.00 H new ATOM 0 HZ PHE A 23 1.657 -5.977 -8.258 1.00 0.00 H new ATOM 397 N LEU A 24 7.427 -1.320 -6.113 1.00 0.00 N ATOM 398 CA LEU A 24 8.843 -1.064 -6.477 1.00 0.00 C ATOM 399 C LEU A 24 9.655 -0.862 -5.200 1.00 0.00 C ATOM 400 O LEU A 24 10.754 -1.360 -5.070 1.00 0.00 O ATOM 401 CB LEU A 24 8.932 0.196 -7.343 1.00 0.00 C ATOM 402 CG LEU A 24 7.697 0.293 -8.241 1.00 0.00 C ATOM 403 CD1 LEU A 24 6.831 1.472 -7.792 1.00 0.00 C ATOM 404 CD2 LEU A 24 8.136 0.509 -9.690 1.00 0.00 C ATOM 0 H LEU A 24 6.770 -0.593 -6.395 1.00 0.00 H new ATOM 0 HA LEU A 24 9.238 -1.912 -7.036 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.003 1.080 -6.709 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.835 0.167 -7.952 1.00 0.00 H new ATOM 0 HG LEU A 24 7.122 -0.630 -8.168 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.951 1.541 -8.432 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.518 1.321 -6.759 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.406 2.395 -7.865 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.257 0.578 -10.330 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.711 1.432 -9.762 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.754 -0.329 -10.012 1.00 0.00 H new ATOM 416 N HIS A 25 9.122 -0.139 -4.250 1.00 0.00 N ATOM 417 CA HIS A 25 9.878 0.081 -2.986 1.00 0.00 C ATOM 418 C HIS A 25 10.365 -1.264 -2.444 1.00 0.00 C ATOM 419 O HIS A 25 11.438 -1.368 -1.883 1.00 0.00 O ATOM 420 CB HIS A 25 8.973 0.751 -1.951 1.00 0.00 C ATOM 421 CG HIS A 25 9.793 1.694 -1.116 1.00 0.00 C ATOM 422 ND1 HIS A 25 9.537 3.056 -1.069 1.00 0.00 N ATOM 423 CD2 HIS A 25 10.875 1.489 -0.296 1.00 0.00 C ATOM 424 CE1 HIS A 25 10.447 3.611 -0.248 1.00 0.00 C ATOM 425 NE2 HIS A 25 11.286 2.699 0.251 1.00 0.00 N ATOM 0 H HIS A 25 8.204 0.304 -4.295 1.00 0.00 H new ATOM 0 HA HIS A 25 10.734 0.726 -3.186 1.00 0.00 H new ATOM 0 HB2 HIS A 25 8.169 1.293 -2.449 1.00 0.00 H new ATOM 0 HB3 HIS A 25 8.505 -0.002 -1.317 1.00 0.00 H new ATOM 0 HD2 HIS A 25 11.337 0.532 -0.105 1.00 0.00 H new ATOM 0 HE1 HIS A 25 10.494 4.666 -0.020 1.00 0.00 H new ATOM 0 HE2 HIS A 25 12.061 2.857 0.895 1.00 0.00 H new ATOM 433 N HIS A 26 9.583 -2.296 -2.603 1.00 0.00 N ATOM 434 CA HIS A 26 9.989 -3.626 -2.100 1.00 0.00 C ATOM 435 C HIS A 26 10.792 -4.372 -3.164 1.00 0.00 C ATOM 436 O HIS A 26 11.978 -4.598 -3.025 1.00 0.00 O ATOM 437 CB HIS A 26 8.751 -4.433 -1.766 1.00 0.00 C ATOM 438 CG HIS A 26 9.033 -5.235 -0.538 1.00 0.00 C ATOM 439 ND1 HIS A 26 9.707 -4.698 0.540 1.00 0.00 N ATOM 440 CD2 HIS A 26 8.771 -6.538 -0.213 1.00 0.00 C ATOM 441 CE1 HIS A 26 9.833 -5.664 1.460 1.00 0.00 C ATOM 442 NE2 HIS A 26 9.276 -6.811 1.054 1.00 0.00 N ATOM 0 H HIS A 26 8.674 -2.268 -3.064 1.00 0.00 H new ATOM 0 HA HIS A 26 10.606 -3.494 -1.211 1.00 0.00 H new ATOM 0 HB2 HIS A 26 7.900 -3.772 -1.601 1.00 0.00 H new ATOM 0 HB3 HIS A 26 8.489 -5.089 -2.596 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.252 -7.245 -0.843 1.00 0.00 H new ATOM 0 HE1 HIS A 26 10.324 -5.533 2.413 1.00 0.00 H new ATOM 0 HE2 HIS A 26 9.231 -7.694 1.563 1.00 0.00 H new ATOM 450 N LEU A 27 10.140 -4.770 -4.220 1.00 0.00 N ATOM 451 CA LEU A 27 10.831 -5.521 -5.303 1.00 0.00 C ATOM 452 C LEU A 27 12.158 -4.841 -5.663 1.00 0.00 C ATOM 453 O LEU A 27 13.126 -5.495 -5.994 1.00 0.00 O ATOM 454 CB LEU A 27 9.928 -5.560 -6.536 1.00 0.00 C ATOM 455 CG LEU A 27 8.604 -6.243 -6.185 1.00 0.00 C ATOM 456 CD1 LEU A 27 7.614 -6.053 -7.336 1.00 0.00 C ATOM 457 CD2 LEU A 27 8.844 -7.737 -5.962 1.00 0.00 C ATOM 0 H LEU A 27 9.146 -4.605 -4.380 1.00 0.00 H new ATOM 0 HA LEU A 27 11.040 -6.534 -4.959 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.742 -4.548 -6.895 1.00 0.00 H new ATOM 0 HB3 LEU A 27 10.423 -6.098 -7.344 1.00 0.00 H new ATOM 0 HG LEU A 27 8.196 -5.801 -5.276 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.670 -6.539 -7.088 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.443 -4.989 -7.497 1.00 0.00 H new ATOM 0 HD13 LEU A 27 8.023 -6.496 -8.244 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.901 -8.224 -5.712 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.251 -8.180 -6.871 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.551 -7.874 -5.144 1.00 0.00 H new ATOM 469 N ILE A 28 12.213 -3.539 -5.608 1.00 0.00 N ATOM 470 CA ILE A 28 13.483 -2.837 -5.959 1.00 0.00 C ATOM 471 C ILE A 28 14.556 -3.156 -4.914 1.00 0.00 C ATOM 472 O ILE A 28 15.728 -2.922 -5.127 1.00 0.00 O ATOM 473 CB ILE A 28 13.242 -1.324 -6.010 1.00 0.00 C ATOM 474 CG1 ILE A 28 14.382 -0.659 -6.785 1.00 0.00 C ATOM 475 CG2 ILE A 28 13.194 -0.753 -4.589 1.00 0.00 C ATOM 476 CD1 ILE A 28 14.246 0.862 -6.688 1.00 0.00 C ATOM 0 H ILE A 28 11.439 -2.932 -5.337 1.00 0.00 H new ATOM 0 HA ILE A 28 13.823 -3.178 -6.937 1.00 0.00 H new ATOM 0 HB ILE A 28 12.291 -1.128 -6.506 1.00 0.00 H new ATOM 0 HG12 ILE A 28 15.344 -0.975 -6.381 1.00 0.00 H new ATOM 0 HG13 ILE A 28 14.357 -0.971 -7.829 1.00 0.00 H new ATOM 0 HG21 ILE A 28 13.022 0.322 -4.635 1.00 0.00 H new ATOM 0 HG22 ILE A 28 12.384 -1.226 -4.034 1.00 0.00 H new ATOM 0 HG23 ILE A 28 14.141 -0.948 -4.086 1.00 0.00 H new ATOM 0 HD11 ILE A 28 15.058 1.336 -7.240 1.00 0.00 H new ATOM 0 HD12 ILE A 28 13.290 1.170 -7.113 1.00 0.00 H new ATOM 0 HD13 ILE A 28 14.293 1.166 -5.642 1.00 0.00 H new ATOM 488 N ALA A 29 14.167 -3.683 -3.788 1.00 0.00 N ATOM 489 CA ALA A 29 15.173 -4.007 -2.738 1.00 0.00 C ATOM 490 C ALA A 29 16.068 -2.791 -2.510 1.00 0.00 C ATOM 491 O ALA A 29 17.028 -2.572 -3.222 1.00 0.00 O ATOM 492 CB ALA A 29 16.025 -5.195 -3.196 1.00 0.00 C ATOM 0 H ALA A 29 13.200 -3.903 -3.549 1.00 0.00 H new ATOM 0 HA ALA A 29 14.665 -4.266 -1.809 1.00 0.00 H new ATOM 0 HB1 ALA A 29 16.761 -5.432 -2.428 1.00 0.00 H new ATOM 0 HB2 ALA A 29 15.383 -6.060 -3.363 1.00 0.00 H new ATOM 0 HB3 ALA A 29 16.538 -4.939 -4.123 1.00 0.00 H new ATOM 498 N GLU A 30 15.755 -1.990 -1.529 1.00 0.00 N ATOM 499 CA GLU A 30 16.584 -0.783 -1.267 1.00 0.00 C ATOM 500 C GLU A 30 17.253 -0.890 0.102 1.00 0.00 C ATOM 501 O GLU A 30 16.640 -0.662 1.125 1.00 0.00 O ATOM 502 CB GLU A 30 15.696 0.450 -1.304 1.00 0.00 C ATOM 503 CG GLU A 30 15.870 1.161 -2.646 1.00 0.00 C ATOM 504 CD GLU A 30 16.220 2.631 -2.404 1.00 0.00 C ATOM 505 OE1 GLU A 30 15.725 3.186 -1.438 1.00 0.00 O ATOM 506 OE2 GLU A 30 16.979 3.174 -3.189 1.00 0.00 O ATOM 0 H GLU A 30 14.963 -2.120 -0.900 1.00 0.00 H new ATOM 0 HA GLU A 30 17.357 -0.706 -2.032 1.00 0.00 H new ATOM 0 HB2 GLU A 30 14.653 0.165 -1.163 1.00 0.00 H new ATOM 0 HB3 GLU A 30 15.955 1.123 -0.487 1.00 0.00 H new ATOM 0 HG2 GLU A 30 16.658 0.679 -3.225 1.00 0.00 H new ATOM 0 HG3 GLU A 30 14.953 1.086 -3.231 1.00 0.00 H new ATOM 513 N ILE A 31 18.514 -1.225 0.129 1.00 0.00 N ATOM 514 CA ILE A 31 19.229 -1.336 1.433 1.00 0.00 C ATOM 515 C ILE A 31 20.126 -0.111 1.606 1.00 0.00 C ATOM 516 O ILE A 31 21.126 0.038 0.931 1.00 0.00 O ATOM 517 CB ILE A 31 20.093 -2.603 1.467 1.00 0.00 C ATOM 518 CG1 ILE A 31 19.697 -3.546 0.326 1.00 0.00 C ATOM 519 CG2 ILE A 31 19.890 -3.319 2.805 1.00 0.00 C ATOM 520 CD1 ILE A 31 18.218 -3.916 0.458 1.00 0.00 C ATOM 0 H ILE A 31 19.080 -1.427 -0.695 1.00 0.00 H new ATOM 0 HA ILE A 31 18.497 -1.391 2.239 1.00 0.00 H new ATOM 0 HB ILE A 31 21.139 -2.321 1.350 1.00 0.00 H new ATOM 0 HG12 ILE A 31 19.878 -3.066 -0.636 1.00 0.00 H new ATOM 0 HG13 ILE A 31 20.312 -4.446 0.354 1.00 0.00 H new ATOM 0 HG21 ILE A 31 20.503 -4.220 2.832 1.00 0.00 H new ATOM 0 HG22 ILE A 31 20.182 -2.657 3.620 1.00 0.00 H new ATOM 0 HG23 ILE A 31 18.840 -3.591 2.917 1.00 0.00 H new ATOM 0 HD11 ILE A 31 17.937 -4.587 -0.354 1.00 0.00 H new ATOM 0 HD12 ILE A 31 18.051 -4.413 1.414 1.00 0.00 H new ATOM 0 HD13 ILE A 31 17.611 -3.012 0.408 1.00 0.00 H new ATOM 532 N HIS A 32 19.779 0.771 2.501 1.00 0.00 N ATOM 533 CA HIS A 32 20.607 1.980 2.710 1.00 0.00 C ATOM 534 C HIS A 32 20.851 2.188 4.205 1.00 0.00 C ATOM 535 O HIS A 32 20.517 3.215 4.760 1.00 0.00 O ATOM 536 CB HIS A 32 19.887 3.201 2.135 1.00 0.00 C ATOM 537 CG HIS A 32 20.162 3.295 0.658 1.00 0.00 C ATOM 538 ND1 HIS A 32 21.313 3.883 0.157 1.00 0.00 N ATOM 539 CD2 HIS A 32 19.443 2.886 -0.438 1.00 0.00 C ATOM 540 CE1 HIS A 32 21.254 3.811 -1.184 1.00 0.00 C ATOM 541 NE2 HIS A 32 20.134 3.212 -1.600 1.00 0.00 N ATOM 0 H HIS A 32 18.954 0.702 3.096 1.00 0.00 H new ATOM 0 HA HIS A 32 21.564 1.851 2.204 1.00 0.00 H new ATOM 0 HB2 HIS A 32 18.814 3.121 2.312 1.00 0.00 H new ATOM 0 HB3 HIS A 32 20.226 4.107 2.637 1.00 0.00 H new ATOM 0 HD2 HIS A 32 18.486 2.387 -0.403 1.00 0.00 H new ATOM 0 HE1 HIS A 32 22.019 4.191 -1.845 1.00 0.00 H new ATOM 0 HE2 HIS A 32 19.848 3.033 -2.562 1.00 0.00 H new ATOM 549 N THR A 33 21.435 1.222 4.860 1.00 0.00 N ATOM 550 CA THR A 33 21.704 1.368 6.318 1.00 0.00 C ATOM 551 C THR A 33 23.093 0.813 6.632 1.00 0.00 C ATOM 552 O THR A 33 23.264 0.005 7.524 1.00 0.00 O ATOM 553 CB THR A 33 20.648 0.595 7.112 1.00 0.00 C ATOM 554 OG1 THR A 33 19.373 0.796 6.519 1.00 0.00 O ATOM 555 CG2 THR A 33 20.626 1.092 8.559 1.00 0.00 C ATOM 0 H THR A 33 21.737 0.339 4.449 1.00 0.00 H new ATOM 0 HA THR A 33 21.662 2.421 6.595 1.00 0.00 H new ATOM 0 HB THR A 33 20.891 -0.468 7.102 1.00 0.00 H new ATOM 0 HG1 THR A 33 18.695 0.301 7.025 1.00 0.00 H new ATOM 0 HG21 THR A 33 19.873 0.540 9.122 1.00 0.00 H new ATOM 0 HG22 THR A 33 21.605 0.936 9.012 1.00 0.00 H new ATOM 0 HG23 THR A 33 20.384 2.155 8.575 1.00 0.00 H new ATOM 563 N ALA A 34 24.087 1.241 5.905 1.00 0.00 N ATOM 564 CA ALA A 34 25.466 0.740 6.157 1.00 0.00 C ATOM 565 C ALA A 34 26.447 1.915 6.127 1.00 0.00 C ATOM 566 O ALA A 34 27.294 1.975 7.003 1.00 0.00 O ATOM 567 CB ALA A 34 25.848 -0.272 5.074 1.00 0.00 C ATOM 568 OXT ALA A 34 26.332 2.734 5.229 1.00 0.00 O ATOM 0 H ALA A 34 24.003 1.917 5.146 1.00 0.00 H new ATOM 0 HA ALA A 34 25.505 0.257 7.134 1.00 0.00 H new ATOM 0 HB1 ALA A 34 26.858 -0.639 5.259 1.00 0.00 H new ATOM 0 HB2 ALA A 34 25.149 -1.108 5.094 1.00 0.00 H new ATOM 0 HB3 ALA A 34 25.810 0.209 4.097 1.00 0.00 H new TER 574 ALA A 34