USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 377 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 46 THR OG1 : rot -47:sc= 0.745 USER MOD Set 1.2: A 47 SER OG : rot -140:sc= -0.522 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 152:sc= -0.596 (180deg=-1.46) USER MOD Single : A 12 ASN : amide:sc= -0.182 X(o=-0.18,f=0.25) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.757 K(o=-0.76,f=-4!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -49:sc= 0.231 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl -144:sc= -2.36 (180deg=-3.04) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -126:sc= -0.469 (180deg=-3.01!) USER MOD Single : A 43 LYS NZ :NH3+ -177:sc= -0.337 (180deg=-0.363) USER MOD Single : A 44 LYS NZ :NH3+ 166:sc= -0.212 (180deg=-0.648) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot -71:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 19.589 -28.984 9.579 1.00 0.00 N ATOM 2 CA ALA A 1 21.063 -28.826 9.721 1.00 0.00 C ATOM 3 C ALA A 1 21.744 -30.187 9.646 1.00 0.00 C ATOM 4 O ALA A 1 22.453 -30.589 10.569 1.00 0.00 O ATOM 5 CB ALA A 1 21.415 -28.150 11.051 1.00 0.00 C ATOM 0 H1 ALA A 1 19.133 -28.051 9.631 1.00 0.00 H new ATOM 0 H2 ALA A 1 19.374 -29.423 8.661 1.00 0.00 H new ATOM 0 H3 ALA A 1 19.229 -29.588 10.345 1.00 0.00 H new ATOM 0 HA ALA A 1 21.417 -28.196 8.905 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.497 -28.046 11.131 1.00 0.00 H new ATOM 0 HB2 ALA A 1 20.952 -27.164 11.092 1.00 0.00 H new ATOM 0 HB3 ALA A 1 21.047 -28.758 11.877 1.00 0.00 H new ATOM 13 N GLU A 2 21.529 -30.891 8.539 1.00 0.00 N ATOM 14 CA GLU A 2 22.121 -32.205 8.334 1.00 0.00 C ATOM 15 C GLU A 2 21.662 -32.792 7.007 1.00 0.00 C ATOM 16 O GLU A 2 21.337 -33.976 6.916 1.00 0.00 O ATOM 17 CB GLU A 2 21.736 -33.140 9.477 1.00 0.00 C ATOM 18 CG GLU A 2 22.861 -34.122 9.789 1.00 0.00 C ATOM 19 CD GLU A 2 23.423 -33.856 11.180 1.00 0.00 C ATOM 20 OE1 GLU A 2 23.965 -32.753 11.401 1.00 0.00 O ATOM 21 OE2 GLU A 2 23.319 -34.750 12.045 1.00 0.00 O ATOM 0 H GLU A 2 20.945 -30.569 7.767 1.00 0.00 H new ATOM 0 HA GLU A 2 23.205 -32.097 8.314 1.00 0.00 H new ATOM 0 HB2 GLU A 2 21.504 -32.555 10.367 1.00 0.00 H new ATOM 0 HB3 GLU A 2 20.833 -33.690 9.212 1.00 0.00 H new ATOM 0 HG2 GLU A 2 22.488 -35.144 9.729 1.00 0.00 H new ATOM 0 HG3 GLU A 2 23.652 -34.028 9.045 1.00 0.00 H new ATOM 28 N GLY A 3 21.636 -31.954 5.975 1.00 0.00 N ATOM 29 CA GLY A 3 21.216 -32.382 4.652 1.00 0.00 C ATOM 30 C GLY A 3 22.419 -32.565 3.735 1.00 0.00 C ATOM 31 O GLY A 3 23.252 -31.669 3.602 1.00 0.00 O ATOM 0 H GLY A 3 21.903 -30.971 6.034 1.00 0.00 H new ATOM 0 HA2 GLY A 3 20.664 -33.319 4.726 1.00 0.00 H new ATOM 0 HA3 GLY A 3 20.536 -31.644 4.225 1.00 0.00 H new ATOM 35 N ASP A 4 22.502 -33.730 3.101 1.00 0.00 N ATOM 36 CA ASP A 4 23.604 -34.031 2.193 1.00 0.00 C ATOM 37 C ASP A 4 23.639 -33.024 1.051 1.00 0.00 C ATOM 38 O ASP A 4 24.709 -32.661 0.561 1.00 0.00 O ATOM 39 CB ASP A 4 23.451 -35.444 1.636 1.00 0.00 C ATOM 40 CG ASP A 4 24.784 -36.179 1.686 1.00 0.00 C ATOM 41 OD1 ASP A 4 25.191 -36.596 2.791 1.00 0.00 O ATOM 42 OD2 ASP A 4 25.418 -36.336 0.622 1.00 0.00 O ATOM 0 H ASP A 4 21.819 -34.482 3.199 1.00 0.00 H new ATOM 0 HA ASP A 4 24.540 -33.966 2.747 1.00 0.00 H new ATOM 0 HB2 ASP A 4 22.705 -35.991 2.212 1.00 0.00 H new ATOM 0 HB3 ASP A 4 23.090 -35.400 0.608 1.00 0.00 H new ATOM 47 N ASP A 5 22.461 -32.575 0.635 1.00 0.00 N ATOM 48 CA ASP A 5 22.345 -31.605 -0.449 1.00 0.00 C ATOM 49 C ASP A 5 20.880 -31.283 -0.719 1.00 0.00 C ATOM 50 O ASP A 5 20.259 -31.870 -1.605 1.00 0.00 O ATOM 51 CB ASP A 5 22.995 -32.154 -1.716 1.00 0.00 C ATOM 52 CG ASP A 5 23.055 -31.073 -2.788 1.00 0.00 C ATOM 53 OD1 ASP A 5 22.998 -29.878 -2.432 1.00 0.00 O ATOM 54 OD2 ASP A 5 23.159 -31.424 -3.981 1.00 0.00 O ATOM 0 H ASP A 5 21.569 -32.868 1.033 1.00 0.00 H new ATOM 0 HA ASP A 5 22.858 -30.690 -0.151 1.00 0.00 H new ATOM 0 HB2 ASP A 5 24.000 -32.511 -1.492 1.00 0.00 H new ATOM 0 HB3 ASP A 5 22.428 -33.009 -2.083 1.00 0.00 H new ATOM 59 N PRO A 6 20.306 -30.339 0.047 1.00 0.00 N ATOM 60 CA PRO A 6 18.906 -29.933 -0.111 1.00 0.00 C ATOM 61 C PRO A 6 18.716 -28.932 -1.247 1.00 0.00 C ATOM 62 O PRO A 6 17.597 -28.726 -1.720 1.00 0.00 O ATOM 63 CB PRO A 6 18.559 -29.300 1.228 1.00 0.00 C ATOM 64 CG PRO A 6 19.856 -28.830 1.809 1.00 0.00 C ATOM 65 CD PRO A 6 20.973 -29.588 1.124 1.00 0.00 C ATOM 0 HA PRO A 6 18.267 -30.777 -0.370 1.00 0.00 H new ATOM 0 HB2 PRO A 6 17.865 -28.469 1.099 1.00 0.00 H new ATOM 0 HB3 PRO A 6 18.074 -30.021 1.887 1.00 0.00 H new ATOM 0 HG2 PRO A 6 19.975 -27.757 1.659 1.00 0.00 H new ATOM 0 HG3 PRO A 6 19.879 -29.006 2.884 1.00 0.00 H new ATOM 0 HD2 PRO A 6 21.727 -28.909 0.726 1.00 0.00 H new ATOM 0 HD3 PRO A 6 21.482 -30.257 1.818 1.00 0.00 H new ATOM 73 N ALA A 7 19.817 -28.305 -1.674 1.00 0.00 N ATOM 74 CA ALA A 7 19.803 -27.308 -2.753 1.00 0.00 C ATOM 75 C ALA A 7 19.477 -25.929 -2.194 1.00 0.00 C ATOM 76 O ALA A 7 20.160 -24.951 -2.497 1.00 0.00 O ATOM 77 CB ALA A 7 18.795 -27.686 -3.841 1.00 0.00 C ATOM 0 H ALA A 7 20.744 -28.473 -1.282 1.00 0.00 H new ATOM 0 HA ALA A 7 20.796 -27.285 -3.202 1.00 0.00 H new ATOM 0 HB1 ALA A 7 18.807 -26.930 -4.626 1.00 0.00 H new ATOM 0 HB2 ALA A 7 19.063 -28.654 -4.265 1.00 0.00 H new ATOM 0 HB3 ALA A 7 17.796 -27.744 -3.408 1.00 0.00 H new ATOM 83 N LYS A 8 18.432 -25.856 -1.379 1.00 0.00 N ATOM 84 CA LYS A 8 18.015 -24.599 -0.776 1.00 0.00 C ATOM 85 C LYS A 8 19.112 -24.055 0.133 1.00 0.00 C ATOM 86 O LYS A 8 19.274 -22.842 0.273 1.00 0.00 O ATOM 87 CB LYS A 8 16.722 -24.814 0.014 1.00 0.00 C ATOM 88 CG LYS A 8 16.972 -25.558 1.346 1.00 0.00 C ATOM 89 CD LYS A 8 17.175 -24.578 2.513 1.00 0.00 C ATOM 90 CE LYS A 8 16.072 -23.515 2.590 1.00 0.00 C ATOM 91 NZ LYS A 8 14.740 -24.085 2.233 1.00 0.00 N ATOM 0 H LYS A 8 17.856 -26.657 -1.120 1.00 0.00 H new ATOM 0 HA LYS A 8 17.833 -23.868 -1.564 1.00 0.00 H new ATOM 0 HB2 LYS A 8 16.258 -23.849 0.220 1.00 0.00 H new ATOM 0 HB3 LYS A 8 16.018 -25.383 -0.592 1.00 0.00 H new ATOM 0 HG2 LYS A 8 16.127 -26.212 1.562 1.00 0.00 H new ATOM 0 HG3 LYS A 8 17.851 -26.195 1.248 1.00 0.00 H new ATOM 0 HD2 LYS A 8 17.203 -25.135 3.449 1.00 0.00 H new ATOM 0 HD3 LYS A 8 18.142 -24.086 2.405 1.00 0.00 H new ATOM 0 HE2 LYS A 8 16.034 -23.101 3.597 1.00 0.00 H new ATOM 0 HE3 LYS A 8 16.310 -22.692 1.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.992 -23.551 2.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 14.599 -24.020 1.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.699 -25.082 2.526 1.00 0.00 H new ATOM 105 N ALA A 9 19.858 -24.963 0.750 1.00 0.00 N ATOM 106 CA ALA A 9 20.942 -24.588 1.654 1.00 0.00 C ATOM 107 C ALA A 9 21.901 -23.619 0.973 1.00 0.00 C ATOM 108 O ALA A 9 21.922 -22.428 1.286 1.00 0.00 O ATOM 109 CB ALA A 9 21.697 -25.835 2.104 1.00 0.00 C ATOM 0 H ALA A 9 19.732 -25.969 0.641 1.00 0.00 H new ATOM 0 HA ALA A 9 20.511 -24.093 2.524 1.00 0.00 H new ATOM 0 HB1 ALA A 9 22.504 -25.548 2.778 1.00 0.00 H new ATOM 0 HB2 ALA A 9 21.013 -26.507 2.622 1.00 0.00 H new ATOM 0 HB3 ALA A 9 22.114 -26.342 1.234 1.00 0.00 H new ATOM 115 N ALA A 10 22.701 -24.137 0.044 1.00 0.00 N ATOM 116 CA ALA A 10 23.675 -23.322 -0.682 1.00 0.00 C ATOM 117 C ALA A 10 23.044 -22.021 -1.166 1.00 0.00 C ATOM 118 O ALA A 10 23.708 -20.985 -1.230 1.00 0.00 O ATOM 119 CB ALA A 10 24.224 -24.106 -1.870 1.00 0.00 C ATOM 0 H ALA A 10 22.694 -25.121 -0.225 1.00 0.00 H new ATOM 0 HA ALA A 10 24.491 -23.075 -0.002 1.00 0.00 H new ATOM 0 HB1 ALA A 10 24.949 -23.494 -2.406 1.00 0.00 H new ATOM 0 HB2 ALA A 10 24.710 -25.014 -1.513 1.00 0.00 H new ATOM 0 HB3 ALA A 10 23.406 -24.371 -2.540 1.00 0.00 H new ATOM 125 N PHE A 11 21.762 -22.079 -1.509 1.00 0.00 N ATOM 126 CA PHE A 11 21.044 -20.903 -1.991 1.00 0.00 C ATOM 127 C PHE A 11 20.735 -19.956 -0.838 1.00 0.00 C ATOM 128 O PHE A 11 20.824 -18.736 -0.985 1.00 0.00 O ATOM 129 CB PHE A 11 19.747 -21.330 -2.673 1.00 0.00 C ATOM 130 CG PHE A 11 19.475 -20.560 -3.951 1.00 0.00 C ATOM 131 CD1 PHE A 11 20.249 -20.802 -5.079 1.00 0.00 C ATOM 132 CD2 PHE A 11 18.458 -19.610 -4.007 1.00 0.00 C ATOM 133 CE1 PHE A 11 20.009 -20.102 -6.250 1.00 0.00 C ATOM 134 CE2 PHE A 11 18.222 -18.914 -5.182 1.00 0.00 C ATOM 135 CZ PHE A 11 18.997 -19.161 -6.302 1.00 0.00 C ATOM 0 H PHE A 11 21.198 -22.928 -1.463 1.00 0.00 H new ATOM 0 HA PHE A 11 21.675 -20.381 -2.711 1.00 0.00 H new ATOM 0 HB2 PHE A 11 19.794 -22.395 -2.899 1.00 0.00 H new ATOM 0 HB3 PHE A 11 18.915 -21.187 -1.984 1.00 0.00 H new ATOM 0 HD1 PHE A 11 21.039 -21.537 -5.043 1.00 0.00 H new ATOM 0 HD2 PHE A 11 17.853 -19.416 -3.134 1.00 0.00 H new ATOM 0 HE1 PHE A 11 20.614 -20.292 -7.125 1.00 0.00 H new ATOM 0 HE2 PHE A 11 17.433 -18.178 -5.224 1.00 0.00 H new ATOM 0 HZ PHE A 11 18.811 -18.618 -7.217 1.00 0.00 H new ATOM 145 N ASN A 12 20.371 -20.521 0.308 1.00 0.00 N ATOM 146 CA ASN A 12 20.046 -19.725 1.488 1.00 0.00 C ATOM 147 C ASN A 12 21.313 -19.165 2.121 1.00 0.00 C ATOM 148 O ASN A 12 21.285 -18.116 2.765 1.00 0.00 O ATOM 149 CB ASN A 12 19.294 -20.580 2.504 1.00 0.00 C ATOM 150 CG ASN A 12 18.330 -19.718 3.309 1.00 0.00 C ATOM 151 OD1 ASN A 12 18.616 -18.557 3.602 1.00 0.00 O ATOM 152 ND2 ASN A 12 17.185 -20.286 3.667 1.00 0.00 N ATOM 0 H ASN A 12 20.293 -21.529 0.446 1.00 0.00 H new ATOM 0 HA ASN A 12 19.413 -18.893 1.180 1.00 0.00 H new ATOM 0 HB2 ASN A 12 18.745 -21.369 1.990 1.00 0.00 H new ATOM 0 HB3 ASN A 12 20.002 -21.068 3.174 1.00 0.00 H new ATOM 0 HD21 ASN A 12 16.500 -19.757 4.207 1.00 0.00 H new ATOM 0 HD22 ASN A 12 16.990 -21.251 3.402 1.00 0.00 H new ATOM 159 N SER A 13 22.425 -19.868 1.932 1.00 0.00 N ATOM 160 CA SER A 13 23.706 -19.437 2.485 1.00 0.00 C ATOM 161 C SER A 13 24.289 -18.309 1.648 1.00 0.00 C ATOM 162 O SER A 13 25.014 -17.455 2.158 1.00 0.00 O ATOM 163 CB SER A 13 24.688 -20.606 2.521 1.00 0.00 C ATOM 164 OG SER A 13 25.455 -20.574 3.715 1.00 0.00 O ATOM 0 H SER A 13 22.466 -20.738 1.401 1.00 0.00 H new ATOM 0 HA SER A 13 23.539 -19.079 3.501 1.00 0.00 H new ATOM 0 HB2 SER A 13 24.144 -21.548 2.457 1.00 0.00 H new ATOM 0 HB3 SER A 13 25.349 -20.560 1.656 1.00 0.00 H new ATOM 0 HG SER A 13 26.078 -21.330 3.724 1.00 0.00 H new ATOM 170 N LEU A 14 23.973 -18.315 0.359 1.00 0.00 N ATOM 171 CA LEU A 14 24.471 -17.294 -0.555 1.00 0.00 C ATOM 172 C LEU A 14 23.805 -15.953 -0.267 1.00 0.00 C ATOM 173 O LEU A 14 24.460 -14.910 -0.267 1.00 0.00 O ATOM 174 CB LEU A 14 24.203 -17.716 -2.002 1.00 0.00 C ATOM 175 CG LEU A 14 24.511 -16.581 -2.998 1.00 0.00 C ATOM 176 CD1 LEU A 14 25.982 -16.152 -2.917 1.00 0.00 C ATOM 177 CD2 LEU A 14 24.163 -16.988 -4.436 1.00 0.00 C ATOM 0 H LEU A 14 23.374 -19.016 -0.077 1.00 0.00 H new ATOM 0 HA LEU A 14 25.546 -17.185 -0.409 1.00 0.00 H new ATOM 0 HB2 LEU A 14 24.812 -18.587 -2.245 1.00 0.00 H new ATOM 0 HB3 LEU A 14 23.160 -18.017 -2.105 1.00 0.00 H new ATOM 0 HG LEU A 14 23.886 -15.733 -2.718 1.00 0.00 H new ATOM 0 HD11 LEU A 14 26.167 -15.350 -3.632 1.00 0.00 H new ATOM 0 HD12 LEU A 14 26.203 -15.799 -1.910 1.00 0.00 H new ATOM 0 HD13 LEU A 14 26.622 -17.002 -3.152 1.00 0.00 H new ATOM 0 HD21 LEU A 14 24.392 -16.165 -5.113 1.00 0.00 H new ATOM 0 HD22 LEU A 14 24.748 -17.863 -4.718 1.00 0.00 H new ATOM 0 HD23 LEU A 14 23.101 -17.225 -4.500 1.00 0.00 H new ATOM 189 N GLN A 15 22.498 -15.985 -0.027 1.00 0.00 N ATOM 190 CA GLN A 15 21.742 -14.770 0.255 1.00 0.00 C ATOM 191 C GLN A 15 22.144 -14.190 1.605 1.00 0.00 C ATOM 192 O GLN A 15 22.184 -12.972 1.780 1.00 0.00 O ATOM 193 CB GLN A 15 20.248 -15.073 0.239 1.00 0.00 C ATOM 194 CG GLN A 15 19.424 -13.797 0.376 1.00 0.00 C ATOM 195 CD GLN A 15 19.458 -13.005 -0.924 1.00 0.00 C ATOM 196 OE1 GLN A 15 20.257 -13.292 -1.817 1.00 0.00 O ATOM 197 NE2 GLN A 15 18.592 -12.005 -1.033 1.00 0.00 N ATOM 0 H GLN A 15 21.940 -16.839 -0.022 1.00 0.00 H new ATOM 0 HA GLN A 15 21.966 -14.034 -0.517 1.00 0.00 H new ATOM 0 HB2 GLN A 15 19.987 -15.579 -0.690 1.00 0.00 H new ATOM 0 HB3 GLN A 15 20.004 -15.755 1.053 1.00 0.00 H new ATOM 0 HG2 GLN A 15 18.394 -14.047 0.631 1.00 0.00 H new ATOM 0 HG3 GLN A 15 19.816 -13.189 1.191 1.00 0.00 H new ATOM 0 HE21 GLN A 15 17.948 -11.802 -0.268 1.00 0.00 H new ATOM 0 HE22 GLN A 15 18.570 -11.439 -1.881 1.00 0.00 H new ATOM 206 N ALA A 16 22.447 -15.066 2.559 1.00 0.00 N ATOM 207 CA ALA A 16 22.851 -14.633 3.895 1.00 0.00 C ATOM 208 C ALA A 16 24.268 -14.064 3.883 1.00 0.00 C ATOM 209 O ALA A 16 24.741 -13.540 4.891 1.00 0.00 O ATOM 210 CB ALA A 16 22.771 -15.806 4.868 1.00 0.00 C ATOM 0 H ALA A 16 22.421 -16.078 2.433 1.00 0.00 H new ATOM 0 HA ALA A 16 22.170 -13.846 4.218 1.00 0.00 H new ATOM 0 HB1 ALA A 16 23.074 -15.476 5.862 1.00 0.00 H new ATOM 0 HB2 ALA A 16 21.747 -16.178 4.905 1.00 0.00 H new ATOM 0 HB3 ALA A 16 23.435 -16.603 4.533 1.00 0.00 H new ATOM 216 N SER A 17 24.946 -14.162 2.740 1.00 0.00 N ATOM 217 CA SER A 17 26.304 -13.648 2.608 1.00 0.00 C ATOM 218 C SER A 17 26.344 -12.567 1.536 1.00 0.00 C ATOM 219 O SER A 17 27.114 -12.652 0.579 1.00 0.00 O ATOM 220 CB SER A 17 27.258 -14.783 2.246 1.00 0.00 C ATOM 221 OG SER A 17 27.749 -15.407 3.425 1.00 0.00 O ATOM 0 H SER A 17 24.575 -14.593 1.893 1.00 0.00 H new ATOM 0 HA SER A 17 26.617 -13.216 3.559 1.00 0.00 H new ATOM 0 HB2 SER A 17 26.743 -15.516 1.625 1.00 0.00 H new ATOM 0 HB3 SER A 17 28.090 -14.395 1.658 1.00 0.00 H new ATOM 0 HG SER A 17 28.358 -16.134 3.181 1.00 0.00 H new ATOM 227 N ALA A 18 25.504 -11.553 1.705 1.00 0.00 N ATOM 228 CA ALA A 18 25.425 -10.444 0.762 1.00 0.00 C ATOM 229 C ALA A 18 26.550 -9.456 1.014 1.00 0.00 C ATOM 230 O ALA A 18 26.313 -8.282 1.301 1.00 0.00 O ATOM 231 CB ALA A 18 24.082 -9.741 0.895 1.00 0.00 C ATOM 0 H ALA A 18 24.862 -11.476 2.494 1.00 0.00 H new ATOM 0 HA ALA A 18 25.523 -10.839 -0.249 1.00 0.00 H new ATOM 0 HB1 ALA A 18 24.032 -8.914 0.187 1.00 0.00 H new ATOM 0 HB2 ALA A 18 23.279 -10.448 0.685 1.00 0.00 H new ATOM 0 HB3 ALA A 18 23.971 -9.357 1.909 1.00 0.00 H new ATOM 237 N THR A 19 27.774 -9.944 0.908 1.00 0.00 N ATOM 238 CA THR A 19 28.958 -9.117 1.125 1.00 0.00 C ATOM 239 C THR A 19 29.439 -8.489 -0.184 1.00 0.00 C ATOM 240 O THR A 19 30.606 -8.123 -0.312 1.00 0.00 O ATOM 241 CB THR A 19 30.075 -9.951 1.765 1.00 0.00 C ATOM 242 OG1 THR A 19 31.043 -9.089 2.342 1.00 0.00 O ATOM 243 CG2 THR A 19 30.751 -10.884 0.751 1.00 0.00 C ATOM 0 H THR A 19 27.979 -10.915 0.672 1.00 0.00 H new ATOM 0 HA THR A 19 28.690 -8.308 1.804 1.00 0.00 H new ATOM 0 HB THR A 19 29.622 -10.575 2.536 1.00 0.00 H new ATOM 0 HG1 THR A 19 31.302 -8.405 1.690 1.00 0.00 H new ATOM 0 HG21 THR A 19 31.535 -11.455 1.248 1.00 0.00 H new ATOM 0 HG22 THR A 19 30.011 -11.569 0.337 1.00 0.00 H new ATOM 0 HG23 THR A 19 31.188 -10.292 -0.053 1.00 0.00 H new ATOM 251 N GLU A 20 28.534 -8.363 -1.150 1.00 0.00 N ATOM 252 CA GLU A 20 28.864 -7.777 -2.443 1.00 0.00 C ATOM 253 C GLU A 20 28.745 -6.255 -2.401 1.00 0.00 C ATOM 254 O GLU A 20 28.978 -5.581 -3.404 1.00 0.00 O ATOM 255 CB GLU A 20 27.920 -8.335 -3.504 1.00 0.00 C ATOM 256 CG GLU A 20 28.668 -9.141 -4.565 1.00 0.00 C ATOM 257 CD GLU A 20 29.836 -8.338 -5.126 1.00 0.00 C ATOM 258 OE1 GLU A 20 29.602 -7.219 -5.630 1.00 0.00 O ATOM 259 OE2 GLU A 20 30.981 -8.829 -5.061 1.00 0.00 O ATOM 0 H GLU A 20 27.563 -8.661 -1.060 1.00 0.00 H new ATOM 0 HA GLU A 20 29.895 -8.033 -2.688 1.00 0.00 H new ATOM 0 HB2 GLU A 20 27.172 -8.968 -3.027 1.00 0.00 H new ATOM 0 HB3 GLU A 20 27.385 -7.514 -3.982 1.00 0.00 H new ATOM 0 HG2 GLU A 20 29.035 -10.071 -4.131 1.00 0.00 H new ATOM 0 HG3 GLU A 20 27.986 -9.412 -5.371 1.00 0.00 H new ATOM 266 N TYR A 21 28.375 -5.720 -1.243 1.00 0.00 N ATOM 267 CA TYR A 21 28.218 -4.278 -1.082 1.00 0.00 C ATOM 268 C TYR A 21 29.435 -3.670 -0.391 1.00 0.00 C ATOM 269 O TYR A 21 29.690 -2.472 -0.509 1.00 0.00 O ATOM 270 CB TYR A 21 26.955 -3.984 -0.277 1.00 0.00 C ATOM 271 CG TYR A 21 25.695 -4.133 -1.103 1.00 0.00 C ATOM 272 CD1 TYR A 21 25.255 -5.401 -1.447 1.00 0.00 C ATOM 273 CD2 TYR A 21 24.978 -3.019 -1.525 1.00 0.00 C ATOM 274 CE1 TYR A 21 24.108 -5.559 -2.206 1.00 0.00 C ATOM 275 CE2 TYR A 21 23.830 -3.183 -2.284 1.00 0.00 C ATOM 276 CZ TYR A 21 23.402 -4.450 -2.620 1.00 0.00 C ATOM 277 OH TYR A 21 22.262 -4.609 -3.375 1.00 0.00 O ATOM 0 H TYR A 21 28.178 -6.262 -0.402 1.00 0.00 H new ATOM 0 HA TYR A 21 28.130 -3.827 -2.070 1.00 0.00 H new ATOM 0 HB2 TYR A 21 26.907 -4.659 0.578 1.00 0.00 H new ATOM 0 HB3 TYR A 21 27.008 -2.970 0.120 1.00 0.00 H new ATOM 0 HD1 TYR A 21 25.809 -6.269 -1.122 1.00 0.00 H new ATOM 0 HD2 TYR A 21 25.315 -2.027 -1.262 1.00 0.00 H new ATOM 0 HE1 TYR A 21 23.767 -6.548 -2.473 1.00 0.00 H new ATOM 0 HE2 TYR A 21 23.271 -2.319 -2.612 1.00 0.00 H new ATOM 0 HH TYR A 21 21.883 -3.730 -3.584 1.00 0.00 H new ATOM 287 N ILE A 22 30.189 -4.499 0.329 1.00 0.00 N ATOM 288 CA ILE A 22 31.382 -4.026 1.033 1.00 0.00 C ATOM 289 C ILE A 22 32.583 -3.995 0.085 1.00 0.00 C ATOM 290 O ILE A 22 33.484 -3.173 0.246 1.00 0.00 O ATOM 291 CB ILE A 22 31.681 -4.933 2.238 1.00 0.00 C ATOM 292 CG1 ILE A 22 30.507 -4.915 3.257 1.00 0.00 C ATOM 293 CG2 ILE A 22 33.012 -4.530 2.904 1.00 0.00 C ATOM 294 CD1 ILE A 22 30.632 -3.796 4.301 1.00 0.00 C ATOM 0 H ILE A 22 29.998 -5.495 0.441 1.00 0.00 H new ATOM 0 HA ILE A 22 31.196 -3.014 1.392 1.00 0.00 H new ATOM 0 HB ILE A 22 31.784 -5.957 1.878 1.00 0.00 H new ATOM 0 HG12 ILE A 22 29.567 -4.797 2.717 1.00 0.00 H new ATOM 0 HG13 ILE A 22 30.462 -5.877 3.768 1.00 0.00 H new ATOM 0 HG21 ILE A 22 33.206 -5.184 3.755 1.00 0.00 H new ATOM 0 HG22 ILE A 22 33.823 -4.624 2.182 1.00 0.00 H new ATOM 0 HG23 ILE A 22 32.949 -3.497 3.247 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.782 -3.838 4.982 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.556 -3.926 4.865 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.647 -2.829 3.798 1.00 0.00 H new ATOM 306 N GLY A 23 32.596 -4.895 -0.896 1.00 0.00 N ATOM 307 CA GLY A 23 33.690 -4.971 -1.863 1.00 0.00 C ATOM 308 C GLY A 23 34.057 -3.590 -2.401 1.00 0.00 C ATOM 309 O GLY A 23 35.202 -3.350 -2.783 1.00 0.00 O ATOM 0 H GLY A 23 31.859 -5.584 -1.043 1.00 0.00 H new ATOM 0 HA2 GLY A 23 34.563 -5.423 -1.392 1.00 0.00 H new ATOM 0 HA3 GLY A 23 33.402 -5.620 -2.690 1.00 0.00 H new ATOM 313 N TYR A 24 33.079 -2.690 -2.438 1.00 0.00 N ATOM 314 CA TYR A 24 33.302 -1.336 -2.941 1.00 0.00 C ATOM 315 C TYR A 24 34.096 -0.501 -1.940 1.00 0.00 C ATOM 316 O TYR A 24 34.718 0.494 -2.307 1.00 0.00 O ATOM 317 CB TYR A 24 31.964 -0.662 -3.229 1.00 0.00 C ATOM 318 CG TYR A 24 31.275 -1.229 -4.455 1.00 0.00 C ATOM 319 CD1 TYR A 24 31.690 -0.844 -5.723 1.00 0.00 C ATOM 320 CD2 TYR A 24 30.231 -2.138 -4.322 1.00 0.00 C ATOM 321 CE1 TYR A 24 31.065 -1.363 -6.846 1.00 0.00 C ATOM 322 CE2 TYR A 24 29.612 -2.652 -5.448 1.00 0.00 C ATOM 323 CZ TYR A 24 30.031 -2.263 -6.702 1.00 0.00 C ATOM 324 OH TYR A 24 29.413 -2.777 -7.820 1.00 0.00 O ATOM 0 H TYR A 24 32.125 -2.872 -2.126 1.00 0.00 H new ATOM 0 HA TYR A 24 33.880 -1.407 -3.862 1.00 0.00 H new ATOM 0 HB2 TYR A 24 31.310 -0.777 -2.364 1.00 0.00 H new ATOM 0 HB3 TYR A 24 32.123 0.407 -3.369 1.00 0.00 H new ATOM 0 HD1 TYR A 24 32.501 -0.139 -5.834 1.00 0.00 H new ATOM 0 HD2 TYR A 24 29.903 -2.443 -3.339 1.00 0.00 H new ATOM 0 HE1 TYR A 24 31.388 -1.063 -7.832 1.00 0.00 H new ATOM 0 HE2 TYR A 24 28.801 -3.358 -5.344 1.00 0.00 H new ATOM 0 HH TYR A 24 28.706 -3.398 -7.547 1.00 0.00 H new ATOM 334 N ALA A 25 34.064 -0.904 -0.673 1.00 0.00 N ATOM 335 CA ALA A 25 34.775 -0.185 0.381 1.00 0.00 C ATOM 336 C ALA A 25 36.274 -0.482 0.346 1.00 0.00 C ATOM 337 O ALA A 25 37.052 0.163 1.050 1.00 0.00 O ATOM 338 CB ALA A 25 34.205 -0.570 1.742 1.00 0.00 C ATOM 0 H ALA A 25 33.553 -1.726 -0.350 1.00 0.00 H new ATOM 0 HA ALA A 25 34.638 0.883 0.213 1.00 0.00 H new ATOM 0 HB1 ALA A 25 34.738 -0.031 2.525 1.00 0.00 H new ATOM 0 HB2 ALA A 25 33.147 -0.311 1.780 1.00 0.00 H new ATOM 0 HB3 ALA A 25 34.322 -1.643 1.895 1.00 0.00 H new ATOM 344 N TRP A 26 36.683 -1.456 -0.465 1.00 0.00 N ATOM 345 CA TRP A 26 38.091 -1.818 -0.566 1.00 0.00 C ATOM 346 C TRP A 26 38.814 -0.889 -1.530 1.00 0.00 C ATOM 347 O TRP A 26 39.932 -0.449 -1.262 1.00 0.00 O ATOM 348 CB TRP A 26 38.228 -3.264 -1.036 1.00 0.00 C ATOM 349 CG TRP A 26 38.649 -4.186 0.065 1.00 0.00 C ATOM 350 CD1 TRP A 26 37.868 -5.109 0.700 1.00 0.00 C ATOM 351 CD2 TRP A 26 39.956 -4.279 0.668 1.00 0.00 C ATOM 352 NE1 TRP A 26 38.613 -5.740 1.652 1.00 0.00 N ATOM 353 CE2 TRP A 26 39.889 -5.267 1.660 1.00 0.00 C ATOM 354 CE3 TRP A 26 41.171 -3.622 0.466 1.00 0.00 C ATOM 355 CZ2 TRP A 26 40.984 -5.604 2.437 1.00 0.00 C ATOM 356 CZ3 TRP A 26 42.273 -3.956 1.240 1.00 0.00 C ATOM 357 CH2 TRP A 26 42.181 -4.939 2.217 1.00 0.00 C ATOM 0 H TRP A 26 36.061 -2.005 -1.058 1.00 0.00 H new ATOM 0 HA TRP A 26 38.545 -1.718 0.420 1.00 0.00 H new ATOM 0 HB2 TRP A 26 37.276 -3.602 -1.444 1.00 0.00 H new ATOM 0 HB3 TRP A 26 38.957 -3.312 -1.845 1.00 0.00 H new ATOM 0 HD1 TRP A 26 36.829 -5.307 0.483 1.00 0.00 H new ATOM 0 HE1 TRP A 26 38.261 -6.468 2.274 1.00 0.00 H new ATOM 0 HE3 TRP A 26 41.253 -2.856 -0.291 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 40.908 -6.367 3.197 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 43.212 -3.446 1.081 1.00 0.00 H new ATOM 0 HH2 TRP A 26 43.049 -5.187 2.810 1.00 0.00 H new ATOM 368 N ALA A 27 38.174 -0.595 -2.656 1.00 0.00 N ATOM 369 CA ALA A 27 38.762 0.281 -3.663 1.00 0.00 C ATOM 370 C ALA A 27 39.158 1.616 -3.045 1.00 0.00 C ATOM 371 O ALA A 27 40.065 2.290 -3.533 1.00 0.00 O ATOM 372 CB ALA A 27 37.771 0.510 -4.800 1.00 0.00 C ATOM 0 H ALA A 27 37.248 -0.950 -2.895 1.00 0.00 H new ATOM 0 HA ALA A 27 39.657 -0.199 -4.059 1.00 0.00 H new ATOM 0 HB1 ALA A 27 38.219 1.165 -5.547 1.00 0.00 H new ATOM 0 HB2 ALA A 27 37.518 -0.445 -5.260 1.00 0.00 H new ATOM 0 HB3 ALA A 27 36.867 0.974 -4.406 1.00 0.00 H new ATOM 378 N MET A 28 38.477 1.995 -1.969 1.00 0.00 N ATOM 379 CA MET A 28 38.763 3.253 -1.287 1.00 0.00 C ATOM 380 C MET A 28 39.901 3.065 -0.292 1.00 0.00 C ATOM 381 O MET A 28 40.711 3.969 -0.084 1.00 0.00 O ATOM 382 CB MET A 28 37.511 3.754 -0.556 1.00 0.00 C ATOM 383 CG MET A 28 36.796 4.882 -1.311 1.00 0.00 C ATOM 384 SD MET A 28 37.889 6.251 -1.733 1.00 0.00 S ATOM 385 CE MET A 28 38.720 6.522 -0.160 1.00 0.00 C ATOM 0 H MET A 28 37.723 1.450 -1.550 1.00 0.00 H new ATOM 0 HA MET A 28 39.061 3.992 -2.030 1.00 0.00 H new ATOM 0 HB2 MET A 28 36.821 2.922 -0.415 1.00 0.00 H new ATOM 0 HB3 MET A 28 37.792 4.107 0.436 1.00 0.00 H new ATOM 0 HG2 MET A 28 36.358 4.479 -2.224 1.00 0.00 H new ATOM 0 HG3 MET A 28 35.974 5.256 -0.701 1.00 0.00 H new ATOM 0 HE1 MET A 28 38.897 7.589 -0.021 1.00 0.00 H new ATOM 0 HE2 MET A 28 38.094 6.149 0.651 1.00 0.00 H new ATOM 0 HE3 MET A 28 39.673 5.992 -0.156 1.00 0.00 H new ATOM 395 N VAL A 29 39.962 1.887 0.319 1.00 0.00 N ATOM 396 CA VAL A 29 41.002 1.581 1.288 1.00 0.00 C ATOM 397 C VAL A 29 42.328 1.338 0.577 1.00 0.00 C ATOM 398 O VAL A 29 43.395 1.630 1.115 1.00 0.00 O ATOM 399 CB VAL A 29 40.603 0.352 2.097 1.00 0.00 C ATOM 400 CG1 VAL A 29 41.705 -0.024 3.076 1.00 0.00 C ATOM 401 CG2 VAL A 29 39.291 0.601 2.838 1.00 0.00 C ATOM 0 H VAL A 29 39.300 1.128 0.158 1.00 0.00 H new ATOM 0 HA VAL A 29 41.122 2.428 1.964 1.00 0.00 H new ATOM 0 HB VAL A 29 40.457 -0.480 1.408 1.00 0.00 H new ATOM 0 HG11 VAL A 29 41.402 -0.903 3.645 1.00 0.00 H new ATOM 0 HG12 VAL A 29 42.620 -0.245 2.527 1.00 0.00 H new ATOM 0 HG13 VAL A 29 41.883 0.806 3.759 1.00 0.00 H new ATOM 0 HG21 VAL A 29 39.022 -0.287 3.410 1.00 0.00 H new ATOM 0 HG22 VAL A 29 39.411 1.447 3.515 1.00 0.00 H new ATOM 0 HG23 VAL A 29 38.503 0.821 2.118 1.00 0.00 H new ATOM 411 N VAL A 30 42.253 0.805 -0.640 1.00 0.00 N ATOM 412 CA VAL A 30 43.438 0.525 -1.431 1.00 0.00 C ATOM 413 C VAL A 30 44.081 1.830 -1.889 1.00 0.00 C ATOM 414 O VAL A 30 45.303 1.974 -1.860 1.00 0.00 O ATOM 415 CB VAL A 30 43.042 -0.330 -2.633 1.00 0.00 C ATOM 416 CG1 VAL A 30 44.216 -0.503 -3.582 1.00 0.00 C ATOM 417 CG2 VAL A 30 42.521 -1.690 -2.174 1.00 0.00 C ATOM 0 H VAL A 30 41.376 0.559 -1.098 1.00 0.00 H new ATOM 0 HA VAL A 30 44.165 -0.018 -0.828 1.00 0.00 H new ATOM 0 HB VAL A 30 42.244 0.184 -3.168 1.00 0.00 H new ATOM 0 HG11 VAL A 30 43.911 -1.115 -4.431 1.00 0.00 H new ATOM 0 HG12 VAL A 30 44.543 0.474 -3.938 1.00 0.00 H new ATOM 0 HG13 VAL A 30 45.038 -0.992 -3.059 1.00 0.00 H new ATOM 0 HG21 VAL A 30 42.244 -2.286 -3.044 1.00 0.00 H new ATOM 0 HG22 VAL A 30 43.299 -2.207 -1.613 1.00 0.00 H new ATOM 0 HG23 VAL A 30 41.648 -1.549 -1.537 1.00 0.00 H new ATOM 427 N VAL A 31 43.251 2.776 -2.311 1.00 0.00 N ATOM 428 CA VAL A 31 43.729 4.067 -2.772 1.00 0.00 C ATOM 429 C VAL A 31 44.393 4.832 -1.633 1.00 0.00 C ATOM 430 O VAL A 31 45.197 5.736 -1.864 1.00 0.00 O ATOM 431 CB VAL A 31 42.556 4.862 -3.334 1.00 0.00 C ATOM 432 CG1 VAL A 31 42.997 6.254 -3.751 1.00 0.00 C ATOM 433 CG2 VAL A 31 41.932 4.125 -4.518 1.00 0.00 C ATOM 0 H VAL A 31 42.237 2.669 -2.342 1.00 0.00 H new ATOM 0 HA VAL A 31 44.474 3.916 -3.554 1.00 0.00 H new ATOM 0 HB VAL A 31 41.806 4.962 -2.550 1.00 0.00 H new ATOM 0 HG11 VAL A 31 42.143 6.802 -4.149 1.00 0.00 H new ATOM 0 HG12 VAL A 31 43.397 6.783 -2.886 1.00 0.00 H new ATOM 0 HG13 VAL A 31 43.768 6.177 -4.518 1.00 0.00 H new ATOM 0 HG21 VAL A 31 41.096 4.705 -4.908 1.00 0.00 H new ATOM 0 HG22 VAL A 31 42.680 3.995 -5.300 1.00 0.00 H new ATOM 0 HG23 VAL A 31 41.575 3.148 -4.191 1.00 0.00 H new ATOM 443 N ILE A 32 44.052 4.463 -0.405 1.00 0.00 N ATOM 444 CA ILE A 32 44.611 5.109 0.777 1.00 0.00 C ATOM 445 C ILE A 32 45.728 4.259 1.376 1.00 0.00 C ATOM 446 O ILE A 32 46.880 4.687 1.439 1.00 0.00 O ATOM 447 CB ILE A 32 43.510 5.338 1.810 1.00 0.00 C ATOM 448 CG1 ILE A 32 42.421 6.240 1.233 1.00 0.00 C ATOM 449 CG2 ILE A 32 44.081 5.948 3.088 1.00 0.00 C ATOM 450 CD1 ILE A 32 41.189 6.266 2.131 1.00 0.00 C ATOM 0 H ILE A 32 43.388 3.716 -0.200 1.00 0.00 H new ATOM 0 HA ILE A 32 45.032 6.071 0.484 1.00 0.00 H new ATOM 0 HB ILE A 32 43.071 4.372 2.060 1.00 0.00 H new ATOM 0 HG12 ILE A 32 42.809 7.252 1.115 1.00 0.00 H new ATOM 0 HG13 ILE A 32 42.142 5.887 0.240 1.00 0.00 H new ATOM 0 HG21 ILE A 32 43.278 6.102 3.808 1.00 0.00 H new ATOM 0 HG22 ILE A 32 44.825 5.274 3.512 1.00 0.00 H new ATOM 0 HG23 ILE A 32 44.549 6.905 2.857 1.00 0.00 H new ATOM 0 HD11 ILE A 32 40.433 6.917 1.692 1.00 0.00 H new ATOM 0 HD12 ILE A 32 40.788 5.257 2.228 1.00 0.00 H new ATOM 0 HD13 ILE A 32 41.465 6.643 3.116 1.00 0.00 H new ATOM 462 N VAL A 33 45.378 3.055 1.822 1.00 0.00 N ATOM 463 CA VAL A 33 46.336 2.148 2.422 1.00 0.00 C ATOM 464 C VAL A 33 47.184 1.472 1.347 1.00 0.00 C ATOM 465 O VAL A 33 48.408 1.430 1.446 1.00 0.00 O ATOM 466 CB VAL A 33 45.575 1.109 3.238 1.00 0.00 C ATOM 467 CG1 VAL A 33 46.514 0.037 3.757 1.00 0.00 C ATOM 468 CG2 VAL A 33 44.837 1.776 4.396 1.00 0.00 C ATOM 0 H VAL A 33 44.427 2.688 1.775 1.00 0.00 H new ATOM 0 HA VAL A 33 47.011 2.704 3.072 1.00 0.00 H new ATOM 0 HB VAL A 33 44.842 0.634 2.585 1.00 0.00 H new ATOM 0 HG11 VAL A 33 45.948 -0.693 4.336 1.00 0.00 H new ATOM 0 HG12 VAL A 33 46.997 -0.462 2.917 1.00 0.00 H new ATOM 0 HG13 VAL A 33 47.273 0.494 4.392 1.00 0.00 H new ATOM 0 HG21 VAL A 33 44.299 1.020 4.968 1.00 0.00 H new ATOM 0 HG22 VAL A 33 45.555 2.279 5.044 1.00 0.00 H new ATOM 0 HG23 VAL A 33 44.129 2.506 4.004 1.00 0.00 H new ATOM 478 N GLY A 34 46.528 0.935 0.327 1.00 0.00 N ATOM 479 CA GLY A 34 47.231 0.256 -0.756 1.00 0.00 C ATOM 480 C GLY A 34 48.301 1.156 -1.358 1.00 0.00 C ATOM 481 O GLY A 34 49.449 0.744 -1.522 1.00 0.00 O ATOM 0 H GLY A 34 45.513 0.956 0.226 1.00 0.00 H new ATOM 0 HA2 GLY A 34 47.689 -0.659 -0.380 1.00 0.00 H new ATOM 0 HA3 GLY A 34 46.520 -0.037 -1.529 1.00 0.00 H new ATOM 485 N ALA A 35 47.921 2.388 -1.681 1.00 0.00 N ATOM 486 CA ALA A 35 48.851 3.353 -2.265 1.00 0.00 C ATOM 487 C ALA A 35 50.142 3.403 -1.457 1.00 0.00 C ATOM 488 O ALA A 35 51.206 3.728 -1.984 1.00 0.00 O ATOM 489 CB ALA A 35 48.209 4.735 -2.300 1.00 0.00 C ATOM 0 H ALA A 35 46.974 2.744 -1.549 1.00 0.00 H new ATOM 0 HA ALA A 35 49.087 3.040 -3.282 1.00 0.00 H new ATOM 0 HB1 ALA A 35 48.907 5.450 -2.736 1.00 0.00 H new ATOM 0 HB2 ALA A 35 47.302 4.700 -2.903 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.958 5.046 -1.286 1.00 0.00 H new ATOM 495 N THR A 36 50.039 3.076 -0.173 1.00 0.00 N ATOM 496 CA THR A 36 51.190 3.078 0.721 1.00 0.00 C ATOM 497 C THR A 36 51.919 1.737 0.637 1.00 0.00 C ATOM 498 O THR A 36 53.119 1.695 0.363 1.00 0.00 O ATOM 499 CB THR A 36 50.717 3.372 2.153 1.00 0.00 C ATOM 500 OG1 THR A 36 50.454 4.759 2.293 1.00 0.00 O ATOM 501 CG2 THR A 36 51.742 2.934 3.196 1.00 0.00 C ATOM 0 H THR A 36 49.163 2.804 0.274 1.00 0.00 H new ATOM 0 HA THR A 36 51.893 3.856 0.423 1.00 0.00 H new ATOM 0 HB THR A 36 49.806 2.799 2.325 1.00 0.00 H new ATOM 0 HG1 THR A 36 50.151 4.944 3.206 1.00 0.00 H new ATOM 0 HG21 THR A 36 51.366 3.161 4.194 1.00 0.00 H new ATOM 0 HG22 THR A 36 51.914 1.861 3.109 1.00 0.00 H new ATOM 0 HG23 THR A 36 52.679 3.467 3.032 1.00 0.00 H new ATOM 509 N ILE A 37 51.196 0.643 0.868 1.00 0.00 N ATOM 510 CA ILE A 37 51.795 -0.688 0.809 1.00 0.00 C ATOM 511 C ILE A 37 52.537 -0.864 -0.510 1.00 0.00 C ATOM 512 O ILE A 37 53.508 -1.616 -0.593 1.00 0.00 O ATOM 513 CB ILE A 37 50.722 -1.764 0.948 1.00 0.00 C ATOM 514 CG1 ILE A 37 49.948 -1.580 2.248 1.00 0.00 C ATOM 515 CG2 ILE A 37 51.348 -3.154 0.892 1.00 0.00 C ATOM 516 CD1 ILE A 37 48.917 -2.690 2.444 1.00 0.00 C ATOM 0 H ILE A 37 50.202 0.651 1.096 1.00 0.00 H new ATOM 0 HA ILE A 37 52.499 -0.790 1.635 1.00 0.00 H new ATOM 0 HB ILE A 37 50.026 -1.666 0.115 1.00 0.00 H new ATOM 0 HG12 ILE A 37 50.642 -1.573 3.089 1.00 0.00 H new ATOM 0 HG13 ILE A 37 49.446 -0.612 2.241 1.00 0.00 H new ATOM 0 HG21 ILE A 37 50.568 -3.909 0.993 1.00 0.00 H new ATOM 0 HG22 ILE A 37 51.859 -3.285 -0.062 1.00 0.00 H new ATOM 0 HG23 ILE A 37 52.065 -3.263 1.705 1.00 0.00 H new ATOM 0 HD11 ILE A 37 48.383 -2.529 3.380 1.00 0.00 H new ATOM 0 HD12 ILE A 37 48.209 -2.679 1.615 1.00 0.00 H new ATOM 0 HD13 ILE A 37 49.423 -3.655 2.476 1.00 0.00 H new ATOM 528 N GLY A 38 52.077 -0.156 -1.536 1.00 0.00 N ATOM 529 CA GLY A 38 52.700 -0.218 -2.854 1.00 0.00 C ATOM 530 C GLY A 38 54.064 0.455 -2.836 1.00 0.00 C ATOM 531 O GLY A 38 54.913 0.180 -3.683 1.00 0.00 O ATOM 0 H GLY A 38 51.273 0.469 -1.480 1.00 0.00 H new ATOM 0 HA2 GLY A 38 52.806 -1.258 -3.163 1.00 0.00 H new ATOM 0 HA3 GLY A 38 52.058 0.269 -3.588 1.00 0.00 H new ATOM 535 N ILE A 39 54.273 1.334 -1.861 1.00 0.00 N ATOM 536 CA ILE A 39 55.541 2.041 -1.731 1.00 0.00 C ATOM 537 C ILE A 39 56.472 1.253 -0.829 1.00 0.00 C ATOM 538 O ILE A 39 57.636 1.024 -1.161 1.00 0.00 O ATOM 539 CB ILE A 39 55.327 3.441 -1.157 1.00 0.00 C ATOM 540 CG1 ILE A 39 54.011 4.064 -1.622 1.00 0.00 C ATOM 541 CG2 ILE A 39 56.476 4.351 -1.537 1.00 0.00 C ATOM 542 CD1 ILE A 39 53.814 3.968 -3.133 1.00 0.00 C ATOM 0 H ILE A 39 53.581 1.573 -1.151 1.00 0.00 H new ATOM 0 HA ILE A 39 55.986 2.140 -2.721 1.00 0.00 H new ATOM 0 HB ILE A 39 55.283 3.333 -0.073 1.00 0.00 H new ATOM 0 HG12 ILE A 39 53.181 3.567 -1.119 1.00 0.00 H new ATOM 0 HG13 ILE A 39 53.984 5.112 -1.322 1.00 0.00 H new ATOM 0 HG21 ILE A 39 56.307 5.344 -1.120 1.00 0.00 H new ATOM 0 HG22 ILE A 39 57.407 3.945 -1.142 1.00 0.00 H new ATOM 0 HG23 ILE A 39 56.542 4.420 -2.623 1.00 0.00 H new ATOM 0 HD11 ILE A 39 52.863 4.426 -3.406 1.00 0.00 H new ATOM 0 HD12 ILE A 39 54.627 4.489 -3.640 1.00 0.00 H new ATOM 0 HD13 ILE A 39 53.811 2.920 -3.434 1.00 0.00 H new ATOM 554 N LYS A 40 55.946 0.834 0.310 1.00 0.00 N ATOM 555 CA LYS A 40 56.721 0.057 1.271 1.00 0.00 C ATOM 556 C LYS A 40 57.327 -1.160 0.585 1.00 0.00 C ATOM 557 O LYS A 40 58.510 -1.457 0.754 1.00 0.00 O ATOM 558 CB LYS A 40 55.829 -0.386 2.428 1.00 0.00 C ATOM 559 CG LYS A 40 56.378 0.059 3.786 1.00 0.00 C ATOM 560 CD LYS A 40 55.813 1.416 4.229 1.00 0.00 C ATOM 561 CE LYS A 40 56.110 2.551 3.235 1.00 0.00 C ATOM 562 NZ LYS A 40 55.148 3.676 3.407 1.00 0.00 N ATOM 0 H LYS A 40 54.984 1.018 0.595 1.00 0.00 H new ATOM 0 HA LYS A 40 57.524 0.680 1.664 1.00 0.00 H new ATOM 0 HB2 LYS A 40 54.829 0.024 2.291 1.00 0.00 H new ATOM 0 HB3 LYS A 40 55.733 -1.472 2.415 1.00 0.00 H new ATOM 0 HG2 LYS A 40 56.138 -0.694 4.537 1.00 0.00 H new ATOM 0 HG3 LYS A 40 57.465 0.121 3.733 1.00 0.00 H new ATOM 0 HD2 LYS A 40 54.734 1.328 4.358 1.00 0.00 H new ATOM 0 HD3 LYS A 40 56.230 1.676 5.202 1.00 0.00 H new ATOM 0 HE2 LYS A 40 57.128 2.912 3.383 1.00 0.00 H new ATOM 0 HE3 LYS A 40 56.052 2.171 2.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 54.699 3.891 2.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 54.418 3.406 4.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 55.655 4.517 3.750 1.00 0.00 H new ATOM 576 N LEU A 41 56.506 -1.860 -0.192 1.00 0.00 N ATOM 577 CA LEU A 41 56.956 -3.046 -0.910 1.00 0.00 C ATOM 578 C LEU A 41 58.119 -2.698 -1.832 1.00 0.00 C ATOM 579 O LEU A 41 58.971 -3.538 -2.116 1.00 0.00 O ATOM 580 CB LEU A 41 55.800 -3.625 -1.724 1.00 0.00 C ATOM 581 CG LEU A 41 54.898 -4.517 -0.863 1.00 0.00 C ATOM 582 CD1 LEU A 41 53.710 -5.016 -1.681 1.00 0.00 C ATOM 583 CD2 LEU A 41 55.676 -5.699 -0.275 1.00 0.00 C ATOM 0 H LEU A 41 55.524 -1.625 -0.340 1.00 0.00 H new ATOM 0 HA LEU A 41 57.295 -3.789 -0.188 1.00 0.00 H new ATOM 0 HB2 LEU A 41 55.211 -2.813 -2.150 1.00 0.00 H new ATOM 0 HB3 LEU A 41 56.195 -4.204 -2.559 1.00 0.00 H new ATOM 0 HG LEU A 41 54.528 -3.916 -0.032 1.00 0.00 H new ATOM 0 HD11 LEU A 41 53.078 -5.648 -1.057 1.00 0.00 H new ATOM 0 HD12 LEU A 41 53.131 -4.164 -2.038 1.00 0.00 H new ATOM 0 HD13 LEU A 41 54.071 -5.592 -2.533 1.00 0.00 H new ATOM 0 HD21 LEU A 41 55.006 -6.311 0.330 1.00 0.00 H new ATOM 0 HD22 LEU A 41 56.087 -6.303 -1.084 1.00 0.00 H new ATOM 0 HD23 LEU A 41 56.489 -5.326 0.348 1.00 0.00 H new ATOM 595 N PHE A 42 58.148 -1.453 -2.298 1.00 0.00 N ATOM 596 CA PHE A 42 59.207 -0.993 -3.191 1.00 0.00 C ATOM 597 C PHE A 42 60.504 -0.776 -2.417 1.00 0.00 C ATOM 598 O PHE A 42 61.554 -1.298 -2.788 1.00 0.00 O ATOM 599 CB PHE A 42 58.785 0.306 -3.870 1.00 0.00 C ATOM 600 CG PHE A 42 59.501 0.543 -5.175 1.00 0.00 C ATOM 601 CD1 PHE A 42 59.236 -0.264 -6.268 1.00 0.00 C ATOM 602 CD2 PHE A 42 60.426 1.568 -5.280 1.00 0.00 C ATOM 603 CE1 PHE A 42 59.895 -0.046 -7.466 1.00 0.00 C ATOM 604 CE2 PHE A 42 61.086 1.785 -6.478 1.00 0.00 C ATOM 605 CZ PHE A 42 60.820 0.978 -7.572 1.00 0.00 C ATOM 0 H PHE A 42 57.450 -0.744 -2.072 1.00 0.00 H new ATOM 0 HA PHE A 42 59.378 -1.757 -3.949 1.00 0.00 H new ATOM 0 HB2 PHE A 42 57.710 0.284 -4.049 1.00 0.00 H new ATOM 0 HB3 PHE A 42 58.979 1.142 -3.198 1.00 0.00 H new ATOM 0 HD1 PHE A 42 58.515 -1.064 -6.186 1.00 0.00 H new ATOM 0 HD2 PHE A 42 60.633 2.198 -4.428 1.00 0.00 H new ATOM 0 HE1 PHE A 42 59.687 -0.676 -8.319 1.00 0.00 H new ATOM 0 HE2 PHE A 42 61.808 2.584 -6.559 1.00 0.00 H new ATOM 0 HZ PHE A 42 61.334 1.148 -8.507 1.00 0.00 H new ATOM 615 N LYS A 43 60.422 0.006 -1.348 1.00 0.00 N ATOM 616 CA LYS A 43 61.581 0.312 -0.518 1.00 0.00 C ATOM 617 C LYS A 43 62.191 -0.951 0.080 1.00 0.00 C ATOM 618 O LYS A 43 63.371 -0.973 0.430 1.00 0.00 O ATOM 619 CB LYS A 43 61.154 1.258 0.585 1.00 0.00 C ATOM 620 CG LYS A 43 60.843 2.628 -0.008 1.00 0.00 C ATOM 621 CD LYS A 43 61.858 3.694 0.446 1.00 0.00 C ATOM 622 CE LYS A 43 61.702 5.025 -0.303 1.00 0.00 C ATOM 623 NZ LYS A 43 60.911 4.874 -1.559 1.00 0.00 N ATOM 0 H LYS A 43 59.556 0.444 -1.033 1.00 0.00 H new ATOM 0 HA LYS A 43 62.345 0.779 -1.140 1.00 0.00 H new ATOM 0 HB2 LYS A 43 60.276 0.864 1.096 1.00 0.00 H new ATOM 0 HB3 LYS A 43 61.945 1.344 1.330 1.00 0.00 H new ATOM 0 HG2 LYS A 43 60.848 2.562 -1.096 1.00 0.00 H new ATOM 0 HG3 LYS A 43 59.839 2.933 0.289 1.00 0.00 H new ATOM 0 HD2 LYS A 43 61.740 3.869 1.515 1.00 0.00 H new ATOM 0 HD3 LYS A 43 62.868 3.314 0.295 1.00 0.00 H new ATOM 0 HE2 LYS A 43 61.214 5.751 0.347 1.00 0.00 H new ATOM 0 HE3 LYS A 43 62.688 5.424 -0.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 60.874 5.786 -2.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 61.362 4.163 -2.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 59.945 4.567 -1.326 1.00 0.00 H new ATOM 637 N LYS A 44 61.384 -1.996 0.211 1.00 0.00 N ATOM 638 CA LYS A 44 61.851 -3.255 0.786 1.00 0.00 C ATOM 639 C LYS A 44 62.602 -4.071 -0.264 1.00 0.00 C ATOM 640 O LYS A 44 63.594 -4.729 0.043 1.00 0.00 O ATOM 641 CB LYS A 44 60.647 -4.050 1.319 1.00 0.00 C ATOM 642 CG LYS A 44 60.991 -5.022 2.461 1.00 0.00 C ATOM 643 CD LYS A 44 59.725 -5.400 3.237 1.00 0.00 C ATOM 644 CE LYS A 44 59.933 -6.641 4.137 1.00 0.00 C ATOM 645 NZ LYS A 44 61.380 -6.971 4.313 1.00 0.00 N ATOM 0 H LYS A 44 60.404 -1.999 -0.072 1.00 0.00 H new ATOM 0 HA LYS A 44 62.535 -3.043 1.608 1.00 0.00 H new ATOM 0 HB2 LYS A 44 59.889 -3.349 1.669 1.00 0.00 H new ATOM 0 HB3 LYS A 44 60.205 -4.614 0.497 1.00 0.00 H new ATOM 0 HG2 LYS A 44 61.459 -5.919 2.056 1.00 0.00 H new ATOM 0 HG3 LYS A 44 61.714 -4.562 3.134 1.00 0.00 H new ATOM 0 HD2 LYS A 44 59.414 -4.556 3.853 1.00 0.00 H new ATOM 0 HD3 LYS A 44 58.916 -5.596 2.533 1.00 0.00 H new ATOM 0 HE2 LYS A 44 59.481 -6.461 5.113 1.00 0.00 H new ATOM 0 HE3 LYS A 44 59.417 -7.496 3.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 61.489 -7.646 5.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 61.748 -7.395 3.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 61.911 -6.103 4.527 1.00 0.00 H new ATOM 659 N PHE A 45 62.118 -4.022 -1.503 1.00 0.00 N ATOM 660 CA PHE A 45 62.735 -4.753 -2.606 1.00 0.00 C ATOM 661 C PHE A 45 63.843 -3.930 -3.250 1.00 0.00 C ATOM 662 O PHE A 45 64.866 -4.471 -3.669 1.00 0.00 O ATOM 663 CB PHE A 45 61.684 -5.079 -3.664 1.00 0.00 C ATOM 664 CG PHE A 45 61.016 -6.432 -3.462 1.00 0.00 C ATOM 665 CD1 PHE A 45 61.698 -7.604 -3.791 1.00 0.00 C ATOM 666 CD2 PHE A 45 59.720 -6.517 -2.951 1.00 0.00 C ATOM 667 CE1 PHE A 45 61.091 -8.835 -3.610 1.00 0.00 C ATOM 668 CE2 PHE A 45 59.123 -7.753 -2.773 1.00 0.00 C ATOM 669 CZ PHE A 45 59.807 -8.910 -3.101 1.00 0.00 C ATOM 0 H PHE A 45 61.296 -3.480 -1.769 1.00 0.00 H new ATOM 0 HA PHE A 45 63.161 -5.673 -2.205 1.00 0.00 H new ATOM 0 HB2 PHE A 45 60.920 -4.301 -3.657 1.00 0.00 H new ATOM 0 HB3 PHE A 45 62.152 -5.057 -4.648 1.00 0.00 H new ATOM 0 HD1 PHE A 45 62.701 -7.551 -4.188 1.00 0.00 H new ATOM 0 HD2 PHE A 45 59.182 -5.617 -2.694 1.00 0.00 H new ATOM 0 HE1 PHE A 45 61.622 -9.740 -3.867 1.00 0.00 H new ATOM 0 HE2 PHE A 45 58.120 -7.814 -2.377 1.00 0.00 H new ATOM 0 HZ PHE A 45 59.338 -9.873 -2.960 1.00 0.00 H new ATOM 679 N THR A 46 63.624 -2.626 -3.352 1.00 0.00 N ATOM 680 CA THR A 46 64.586 -1.734 -3.973 1.00 0.00 C ATOM 681 C THR A 46 65.638 -1.264 -2.976 1.00 0.00 C ATOM 682 O THR A 46 66.831 -1.253 -3.281 1.00 0.00 O ATOM 683 CB THR A 46 63.848 -0.538 -4.556 1.00 0.00 C ATOM 684 OG1 THR A 46 63.288 0.243 -3.512 1.00 0.00 O ATOM 685 CG2 THR A 46 62.751 -0.996 -5.515 1.00 0.00 C ATOM 0 H THR A 46 62.782 -2.163 -3.009 1.00 0.00 H new ATOM 0 HA THR A 46 65.103 -2.277 -4.764 1.00 0.00 H new ATOM 0 HB THR A 46 64.561 0.070 -5.113 1.00 0.00 H new ATOM 0 HG1 THR A 46 62.826 -0.343 -2.877 1.00 0.00 H new ATOM 0 HG21 THR A 46 62.236 -0.125 -5.921 1.00 0.00 H new ATOM 0 HG22 THR A 46 63.195 -1.567 -6.330 1.00 0.00 H new ATOM 0 HG23 THR A 46 62.038 -1.623 -4.979 1.00 0.00 H new ATOM 693 N SER A 47 65.194 -0.865 -1.793 1.00 0.00 N ATOM 694 CA SER A 47 66.107 -0.380 -0.763 1.00 0.00 C ATOM 695 C SER A 47 66.461 -1.488 0.223 1.00 0.00 C ATOM 696 O SER A 47 66.622 -1.235 1.418 1.00 0.00 O ATOM 697 CB SER A 47 65.481 0.797 -0.022 1.00 0.00 C ATOM 698 OG SER A 47 64.548 1.468 -0.857 1.00 0.00 O ATOM 0 H SER A 47 64.211 -0.867 -1.521 1.00 0.00 H new ATOM 0 HA SER A 47 67.025 -0.052 -1.250 1.00 0.00 H new ATOM 0 HB2 SER A 47 64.982 0.443 0.880 1.00 0.00 H new ATOM 0 HB3 SER A 47 66.259 1.491 0.295 1.00 0.00 H new ATOM 0 HG SER A 47 64.628 2.436 -0.725 1.00 0.00 H new ATOM 704 N LYS A 48 66.585 -2.716 -0.277 1.00 0.00 N ATOM 705 CA LYS A 48 66.926 -3.856 0.566 1.00 0.00 C ATOM 706 C LYS A 48 68.108 -3.522 1.464 1.00 0.00 C ATOM 707 O LYS A 48 67.981 -3.479 2.688 1.00 0.00 O ATOM 708 CB LYS A 48 67.289 -5.062 -0.300 1.00 0.00 C ATOM 709 CG LYS A 48 66.128 -6.043 -0.467 1.00 0.00 C ATOM 710 CD LYS A 48 66.562 -7.265 -1.268 1.00 0.00 C ATOM 711 CE LYS A 48 66.742 -6.930 -2.745 1.00 0.00 C ATOM 712 NZ LYS A 48 67.851 -7.725 -3.346 1.00 0.00 N ATOM 0 H LYS A 48 66.454 -2.945 -1.262 1.00 0.00 H new ATOM 0 HA LYS A 48 66.058 -4.092 1.182 1.00 0.00 H new ATOM 0 HB2 LYS A 48 67.609 -4.715 -1.282 1.00 0.00 H new ATOM 0 HB3 LYS A 48 68.137 -5.582 0.146 1.00 0.00 H new ATOM 0 HG2 LYS A 48 65.766 -6.355 0.513 1.00 0.00 H new ATOM 0 HG3 LYS A 48 65.298 -5.548 -0.971 1.00 0.00 H new ATOM 0 HD2 LYS A 48 67.498 -7.652 -0.865 1.00 0.00 H new ATOM 0 HD3 LYS A 48 65.818 -8.055 -1.161 1.00 0.00 H new ATOM 0 HE2 LYS A 48 65.815 -7.130 -3.282 1.00 0.00 H new ATOM 0 HE3 LYS A 48 66.951 -5.866 -2.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 67.951 -7.477 -4.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 68.739 -7.514 -2.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 67.638 -8.739 -3.259 1.00 0.00 H new ATOM 726 N ALA A 49 69.262 -3.281 0.845 1.00 0.00 N ATOM 727 CA ALA A 49 70.473 -2.947 1.571 1.00 0.00 C ATOM 728 C ALA A 49 71.682 -3.030 0.649 1.00 0.00 C ATOM 729 O ALA A 49 72.652 -3.729 0.941 1.00 0.00 O ATOM 730 CB ALA A 49 70.664 -3.883 2.765 1.00 0.00 C ATOM 0 H ALA A 49 69.378 -3.313 -0.168 1.00 0.00 H new ATOM 0 HA ALA A 49 70.377 -1.926 1.941 1.00 0.00 H new ATOM 0 HB1 ALA A 49 71.578 -3.615 3.295 1.00 0.00 H new ATOM 0 HB2 ALA A 49 69.813 -3.791 3.440 1.00 0.00 H new ATOM 0 HB3 ALA A 49 70.738 -4.912 2.413 1.00 0.00 H new ATOM 736 N SER A 50 71.618 -2.314 -0.469 1.00 0.00 N ATOM 737 CA SER A 50 72.708 -2.306 -1.440 1.00 0.00 C ATOM 738 C SER A 50 72.860 -3.680 -2.077 1.00 0.00 C ATOM 739 O SER A 50 71.885 -4.460 -2.053 1.00 0.00 O ATOM 740 CB SER A 50 74.010 -1.899 -0.758 1.00 0.00 C ATOM 741 OG SER A 50 74.667 -3.040 -0.220 1.00 0.00 O ATOM 742 OXT SER A 50 73.956 -3.976 -2.599 1.00 0.00 O ATOM 0 H SER A 50 70.822 -1.731 -0.726 1.00 0.00 H new ATOM 0 HA SER A 50 72.475 -1.583 -2.222 1.00 0.00 H new ATOM 0 HB2 SER A 50 74.663 -1.400 -1.475 1.00 0.00 H new ATOM 0 HB3 SER A 50 73.803 -1.183 0.037 1.00 0.00 H new ATOM 0 HG SER A 50 74.166 -3.371 0.554 1.00 0.00 H new TER 748 SER A 50