USER MOD reduce.3.24.130724 H: found=0, std=0, add=604, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 605 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 MET CE :methyl -104:sc= -2.76! (180deg=-4.39!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.0297 K(o=-0.03,f=-2!) USER MOD Single : A 7 GLN :FLIP amide:sc= -0.608 F(o=-1.2,f=-0.61) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0.0356 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.143 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot -78:sc= 0.551 USER MOD Single : A 46 MET CE :methyl -160:sc= -4.2! (180deg=-6.35!) USER MOD Single : A 48 MET CE :methyl -162:sc= -0.34 (180deg=-0.793) USER MOD Single : A 51 GLN : amide:sc= -0.149 K(o=-0.15,f=-0.8) USER MOD Single : A 52 ASN :FLIP amide:sc= -0.129 F(o=-2.8,f=-0.13) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.844! USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 SER OG : rot -68:sc= 0.884 USER MOD Single : A 72 THR OG1 : rot 69:sc= -1.09 USER MOD Single : A 81 MET CE :methyl -154:sc= -0.395 (180deg=-1.89!) USER MOD Single : A 82 MET CE :methyl 155:sc= -0.173 (180deg=-0.493) USER MOD Single : A 85 GLN : amide:sc= -0.425 K(o=-0.43,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 24 N MET A 3 -12.381 -4.187 -6.767 1.00 0.00 N ATOM 25 CA MET A 3 -11.714 -3.541 -5.604 1.00 0.00 C ATOM 26 C MET A 3 -11.747 -4.492 -4.408 1.00 0.00 C ATOM 27 O MET A 3 -10.753 -4.707 -3.744 1.00 0.00 O ATOM 28 CB MET A 3 -12.450 -2.248 -5.248 1.00 0.00 C ATOM 29 CG MET A 3 -11.489 -1.063 -5.355 1.00 0.00 C ATOM 30 SD MET A 3 -10.111 -1.296 -4.205 1.00 0.00 S ATOM 31 CE MET A 3 -8.888 -1.841 -5.423 1.00 0.00 C ATOM 0 HA MET A 3 -10.679 -3.311 -5.858 1.00 0.00 H new ATOM 0 HB2 MET A 3 -13.297 -2.104 -5.919 1.00 0.00 H new ATOM 0 HB3 MET A 3 -12.852 -2.313 -4.237 1.00 0.00 H new ATOM 0 HG2 MET A 3 -11.114 -0.976 -6.375 1.00 0.00 H new ATOM 0 HG3 MET A 3 -12.013 -0.135 -5.128 1.00 0.00 H new ATOM 0 HE1 MET A 3 -8.752 -2.920 -5.345 1.00 0.00 H new ATOM 0 HE2 MET A 3 -9.236 -1.591 -6.425 1.00 0.00 H new ATOM 0 HE3 MET A 3 -7.938 -1.341 -5.234 1.00 0.00 H new ATOM 41 N THR A 4 -12.884 -5.068 -4.130 1.00 0.00 N ATOM 42 CA THR A 4 -12.980 -6.009 -2.979 1.00 0.00 C ATOM 43 C THR A 4 -12.425 -7.371 -3.401 1.00 0.00 C ATOM 44 O THR A 4 -11.633 -7.972 -2.704 1.00 0.00 O ATOM 45 CB THR A 4 -14.444 -6.150 -2.552 1.00 0.00 C ATOM 46 OG1 THR A 4 -14.505 -6.755 -1.268 1.00 0.00 O ATOM 47 CG2 THR A 4 -15.197 -7.017 -3.562 1.00 0.00 C ATOM 0 H THR A 4 -13.750 -4.928 -4.650 1.00 0.00 H new ATOM 0 HA THR A 4 -12.402 -5.626 -2.138 1.00 0.00 H new ATOM 0 HB THR A 4 -14.905 -5.163 -2.513 1.00 0.00 H new ATOM 0 HG1 THR A 4 -15.441 -6.844 -0.993 1.00 0.00 H new ATOM 0 HG21 THR A 4 -16.238 -7.114 -3.254 1.00 0.00 H new ATOM 0 HG22 THR A 4 -15.152 -6.551 -4.546 1.00 0.00 H new ATOM 0 HG23 THR A 4 -14.738 -8.005 -3.607 1.00 0.00 H new ATOM 55 N ASP A 5 -12.826 -7.857 -4.545 1.00 0.00 N ATOM 56 CA ASP A 5 -12.310 -9.171 -5.015 1.00 0.00 C ATOM 57 C ASP A 5 -10.810 -9.046 -5.278 1.00 0.00 C ATOM 58 O ASP A 5 -10.067 -10.002 -5.186 1.00 0.00 O ATOM 59 CB ASP A 5 -13.027 -9.571 -6.307 1.00 0.00 C ATOM 60 CG ASP A 5 -13.847 -10.839 -6.065 1.00 0.00 C ATOM 61 OD1 ASP A 5 -14.621 -10.850 -5.122 1.00 0.00 O ATOM 62 OD2 ASP A 5 -13.689 -11.778 -6.828 1.00 0.00 O ATOM 0 H ASP A 5 -13.488 -7.400 -5.172 1.00 0.00 H new ATOM 0 HA ASP A 5 -12.490 -9.933 -4.257 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -13.678 -8.762 -6.639 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -12.300 -9.742 -7.101 1.00 0.00 H new ATOM 67 N GLN A 6 -10.362 -7.862 -5.595 1.00 0.00 N ATOM 68 CA GLN A 6 -8.911 -7.657 -5.855 1.00 0.00 C ATOM 69 C GLN A 6 -8.176 -7.577 -4.517 1.00 0.00 C ATOM 70 O GLN A 6 -7.036 -7.977 -4.396 1.00 0.00 O ATOM 71 CB GLN A 6 -8.716 -6.349 -6.625 1.00 0.00 C ATOM 72 CG GLN A 6 -7.448 -6.437 -7.475 1.00 0.00 C ATOM 73 CD GLN A 6 -7.399 -5.247 -8.436 1.00 0.00 C ATOM 74 OE1 GLN A 6 -8.359 -4.512 -8.559 1.00 0.00 O ATOM 75 NE2 GLN A 6 -6.316 -5.025 -9.126 1.00 0.00 N ATOM 0 H GLN A 6 -10.940 -7.027 -5.685 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.516 -8.485 -6.444 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.580 -6.158 -7.262 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.642 -5.513 -5.929 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -6.566 -6.438 -6.834 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -7.436 -7.372 -8.035 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.510 -5.642 -9.023 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -6.274 -4.234 -9.769 1.00 0.00 H new ATOM 84 N GLN A 7 -8.830 -7.066 -3.511 1.00 0.00 N ATOM 85 CA GLN A 7 -8.186 -6.960 -2.173 1.00 0.00 C ATOM 86 C GLN A 7 -8.142 -8.349 -1.528 1.00 0.00 C ATOM 87 O GLN A 7 -7.267 -8.652 -0.742 1.00 0.00 O ATOM 88 CB GLN A 7 -9.005 -6.001 -1.298 1.00 0.00 C ATOM 89 CG GLN A 7 -8.670 -6.221 0.180 1.00 0.00 C ATOM 90 CD GLN A 7 -9.774 -7.056 0.832 1.00 0.00 C ATOM 91 OE1 GLN A 7 -11.023 -6.779 0.575 1.00 0.00 O flip ATOM 92 NE2 GLN A 7 -9.496 -7.971 1.583 1.00 0.00 N flip ATOM 0 H GLN A 7 -9.787 -6.716 -3.559 1.00 0.00 H new ATOM 0 HA GLN A 7 -7.170 -6.577 -2.273 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -8.792 -4.969 -1.578 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -10.070 -6.163 -1.466 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -7.710 -6.729 0.275 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -8.575 -5.262 0.689 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.520 -8.187 1.784 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -10.239 -8.522 2.012 1.00 0.00 H new ATOM 101 N ALA A 8 -9.078 -9.195 -1.860 1.00 0.00 N ATOM 102 CA ALA A 8 -9.089 -10.564 -1.270 1.00 0.00 C ATOM 103 C ALA A 8 -8.151 -11.468 -2.073 1.00 0.00 C ATOM 104 O ALA A 8 -7.503 -12.343 -1.532 1.00 0.00 O ATOM 105 CB ALA A 8 -10.509 -11.131 -1.320 1.00 0.00 C ATOM 0 H ALA A 8 -9.836 -8.998 -2.514 1.00 0.00 H new ATOM 0 HA ALA A 8 -8.754 -10.517 -0.234 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -10.517 -12.132 -0.889 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -11.179 -10.486 -0.751 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -10.845 -11.180 -2.356 1.00 0.00 H new ATOM 111 N GLU A 9 -8.073 -11.263 -3.360 1.00 0.00 N ATOM 112 CA GLU A 9 -7.177 -12.110 -4.198 1.00 0.00 C ATOM 113 C GLU A 9 -5.732 -11.951 -3.721 1.00 0.00 C ATOM 114 O GLU A 9 -5.025 -12.918 -3.524 1.00 0.00 O ATOM 115 CB GLU A 9 -7.281 -11.670 -5.660 1.00 0.00 C ATOM 116 CG GLU A 9 -8.331 -12.522 -6.376 1.00 0.00 C ATOM 117 CD GLU A 9 -7.633 -13.519 -7.304 1.00 0.00 C ATOM 118 OE1 GLU A 9 -6.903 -13.076 -8.176 1.00 0.00 O ATOM 119 OE2 GLU A 9 -7.840 -14.708 -7.127 1.00 0.00 O ATOM 0 H GLU A 9 -8.591 -10.546 -3.867 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.477 -13.154 -4.109 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.553 -10.616 -5.715 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -6.314 -11.776 -6.152 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.942 -13.054 -5.647 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.003 -11.884 -6.950 1.00 0.00 H new ATOM 126 N ALA A 10 -5.289 -10.739 -3.534 1.00 0.00 N ATOM 127 CA ALA A 10 -3.891 -10.520 -3.068 1.00 0.00 C ATOM 128 C ALA A 10 -3.784 -10.895 -1.589 1.00 0.00 C ATOM 129 O ALA A 10 -2.705 -11.057 -1.054 1.00 0.00 O ATOM 130 CB ALA A 10 -3.518 -9.048 -3.251 1.00 0.00 C ATOM 0 H ALA A 10 -5.835 -9.890 -3.684 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.211 -11.141 -3.650 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.495 -8.887 -2.910 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.596 -8.781 -4.305 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.197 -8.425 -2.668 1.00 0.00 H new ATOM 136 N ARG A 11 -4.899 -11.035 -0.923 1.00 0.00 N ATOM 137 CA ARG A 11 -4.866 -11.400 0.522 1.00 0.00 C ATOM 138 C ARG A 11 -4.762 -12.919 0.662 1.00 0.00 C ATOM 139 O ARG A 11 -4.397 -13.433 1.701 1.00 0.00 O ATOM 140 CB ARG A 11 -6.150 -10.913 1.198 1.00 0.00 C ATOM 141 CG ARG A 11 -6.043 -11.117 2.710 1.00 0.00 C ATOM 142 CD ARG A 11 -7.045 -10.202 3.418 1.00 0.00 C ATOM 143 NE ARG A 11 -6.791 -10.226 4.886 1.00 0.00 N ATOM 144 CZ ARG A 11 -6.759 -9.108 5.557 1.00 0.00 C ATOM 145 NH1 ARG A 11 -5.972 -8.140 5.177 1.00 0.00 N ATOM 146 NH2 ARG A 11 -7.512 -8.960 6.612 1.00 0.00 N ATOM 0 H ARG A 11 -5.831 -10.912 -1.318 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.003 -10.932 0.996 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.314 -9.859 0.974 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.008 -11.459 0.807 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.243 -12.158 2.963 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.030 -10.896 3.047 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.954 -9.184 3.039 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.063 -10.530 3.209 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.643 -11.114 5.365 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.381 -8.257 4.354 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.948 -7.266 5.703 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.125 -9.718 6.911 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.488 -8.086 7.137 1.00 0.00 H new ATOM 160 N ALA A 12 -5.081 -13.643 -0.377 1.00 0.00 N ATOM 161 CA ALA A 12 -5.002 -15.129 -0.301 1.00 0.00 C ATOM 162 C ALA A 12 -3.578 -15.550 0.073 1.00 0.00 C ATOM 163 O ALA A 12 -3.322 -15.990 1.176 1.00 0.00 O ATOM 164 CB ALA A 12 -5.373 -15.727 -1.660 1.00 0.00 C ATOM 0 H ALA A 12 -5.392 -13.270 -1.274 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.695 -15.491 0.458 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.316 -16.814 -1.607 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.388 -15.429 -1.924 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.680 -15.364 -2.419 1.00 0.00 H new ATOM 170 N PHE A 13 -2.650 -15.420 -0.835 1.00 0.00 N ATOM 171 CA PHE A 13 -1.245 -15.815 -0.526 1.00 0.00 C ATOM 172 C PHE A 13 -0.801 -15.148 0.777 1.00 0.00 C ATOM 173 O PHE A 13 0.125 -15.591 1.427 1.00 0.00 O ATOM 174 CB PHE A 13 -0.323 -15.368 -1.661 1.00 0.00 C ATOM 175 CG PHE A 13 1.111 -15.656 -1.284 1.00 0.00 C ATOM 176 CD1 PHE A 13 1.616 -16.956 -1.396 1.00 0.00 C ATOM 177 CD2 PHE A 13 1.935 -14.622 -0.820 1.00 0.00 C ATOM 178 CE1 PHE A 13 2.944 -17.224 -1.043 1.00 0.00 C ATOM 179 CE2 PHE A 13 3.263 -14.890 -0.469 1.00 0.00 C ATOM 180 CZ PHE A 13 3.768 -16.191 -0.580 1.00 0.00 C ATOM 0 H PHE A 13 -2.803 -15.058 -1.776 1.00 0.00 H new ATOM 0 HA PHE A 13 -1.192 -16.898 -0.420 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.581 -15.891 -2.582 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.454 -14.303 -1.853 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.981 -17.753 -1.755 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.545 -13.618 -0.733 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.333 -18.228 -1.128 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.898 -14.093 -0.112 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.793 -16.398 -0.309 1.00 0.00 H new ATOM 190 N LEU A 14 -1.450 -14.085 1.161 1.00 0.00 N ATOM 191 CA LEU A 14 -1.058 -13.388 2.418 1.00 0.00 C ATOM 192 C LEU A 14 -1.838 -13.973 3.597 1.00 0.00 C ATOM 193 O LEU A 14 -2.806 -13.402 4.057 1.00 0.00 O ATOM 194 CB LEU A 14 -1.374 -11.896 2.294 1.00 0.00 C ATOM 195 CG LEU A 14 -0.680 -11.326 1.057 1.00 0.00 C ATOM 196 CD1 LEU A 14 -0.858 -9.807 1.026 1.00 0.00 C ATOM 197 CD2 LEU A 14 0.813 -11.661 1.111 1.00 0.00 C ATOM 0 H LEU A 14 -2.235 -13.669 0.660 1.00 0.00 H new ATOM 0 HA LEU A 14 0.010 -13.524 2.586 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.451 -11.747 2.220 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.040 -11.368 3.187 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.120 -11.763 0.160 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.363 -9.401 0.144 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.920 -9.566 0.989 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.418 -9.371 1.922 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.309 -11.255 0.229 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.252 -11.224 2.008 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.942 -12.743 1.134 1.00 0.00 H new ATOM 209 N SER A 15 -1.422 -15.105 4.095 1.00 0.00 N ATOM 210 CA SER A 15 -2.142 -15.715 5.248 1.00 0.00 C ATOM 211 C SER A 15 -2.373 -14.644 6.316 1.00 0.00 C ATOM 212 O SER A 15 -1.789 -13.580 6.274 1.00 0.00 O ATOM 213 CB SER A 15 -1.299 -16.848 5.836 1.00 0.00 C ATOM 214 OG SER A 15 -2.130 -17.975 6.079 1.00 0.00 O ATOM 0 H SER A 15 -0.618 -15.632 3.755 1.00 0.00 H new ATOM 0 HA SER A 15 -3.099 -16.115 4.914 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.497 -17.115 5.148 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.828 -16.522 6.763 1.00 0.00 H new ATOM 0 HG SER A 15 -1.592 -18.703 6.454 1.00 0.00 H new ATOM 220 N GLU A 16 -3.216 -14.914 7.273 1.00 0.00 N ATOM 221 CA GLU A 16 -3.475 -13.904 8.338 1.00 0.00 C ATOM 222 C GLU A 16 -2.160 -13.559 9.037 1.00 0.00 C ATOM 223 O GLU A 16 -2.023 -12.515 9.644 1.00 0.00 O ATOM 224 CB GLU A 16 -4.460 -14.479 9.359 1.00 0.00 C ATOM 225 CG GLU A 16 -5.632 -13.513 9.539 1.00 0.00 C ATOM 226 CD GLU A 16 -6.161 -13.614 10.970 1.00 0.00 C ATOM 227 OE1 GLU A 16 -6.372 -14.725 11.425 1.00 0.00 O ATOM 228 OE2 GLU A 16 -6.344 -12.578 11.587 1.00 0.00 O ATOM 0 H GLU A 16 -3.736 -15.787 7.364 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.900 -13.004 7.893 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.824 -15.450 9.022 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.958 -14.640 10.313 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.311 -12.492 9.330 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.425 -13.750 8.829 1.00 0.00 H new ATOM 235 N GLU A 17 -1.193 -14.430 8.960 1.00 0.00 N ATOM 236 CA GLU A 17 0.113 -14.156 9.620 1.00 0.00 C ATOM 237 C GLU A 17 1.014 -13.368 8.668 1.00 0.00 C ATOM 238 O GLU A 17 1.892 -12.641 9.088 1.00 0.00 O ATOM 239 CB GLU A 17 0.787 -15.482 9.976 1.00 0.00 C ATOM 240 CG GLU A 17 1.979 -15.214 10.894 1.00 0.00 C ATOM 241 CD GLU A 17 3.201 -14.844 10.052 1.00 0.00 C ATOM 242 OE1 GLU A 17 3.157 -15.063 8.852 1.00 0.00 O ATOM 243 OE2 GLU A 17 4.160 -14.348 10.620 1.00 0.00 O ATOM 0 H GLU A 17 -1.251 -15.321 8.467 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.053 -13.573 10.526 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.075 -16.144 10.470 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.118 -15.989 9.070 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.743 -14.406 11.586 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.193 -16.097 11.496 1.00 0.00 H new ATOM 250 N MET A 18 0.809 -13.513 7.389 1.00 0.00 N ATOM 251 CA MET A 18 1.659 -12.779 6.408 1.00 0.00 C ATOM 252 C MET A 18 1.227 -11.311 6.336 1.00 0.00 C ATOM 253 O MET A 18 2.047 -10.417 6.290 1.00 0.00 O ATOM 254 CB MET A 18 1.511 -13.421 5.027 1.00 0.00 C ATOM 255 CG MET A 18 2.886 -13.857 4.519 1.00 0.00 C ATOM 256 SD MET A 18 3.656 -12.491 3.614 1.00 0.00 S ATOM 257 CE MET A 18 5.094 -13.407 3.009 1.00 0.00 C ATOM 0 H MET A 18 0.089 -14.108 6.979 1.00 0.00 H new ATOM 0 HA MET A 18 2.700 -12.830 6.728 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.843 -14.280 5.083 1.00 0.00 H new ATOM 0 HB3 MET A 18 1.062 -12.713 4.331 1.00 0.00 H new ATOM 0 HG2 MET A 18 3.517 -14.154 5.356 1.00 0.00 H new ATOM 0 HG3 MET A 18 2.787 -14.727 3.870 1.00 0.00 H new ATOM 0 HE1 MET A 18 5.722 -12.745 2.412 1.00 0.00 H new ATOM 0 HE2 MET A 18 5.667 -13.785 3.856 1.00 0.00 H new ATOM 0 HE3 MET A 18 4.761 -14.243 2.394 1.00 0.00 H new ATOM 267 N ILE A 19 -0.054 -11.054 6.325 1.00 0.00 N ATOM 268 CA ILE A 19 -0.526 -9.640 6.254 1.00 0.00 C ATOM 269 C ILE A 19 -0.042 -8.882 7.488 1.00 0.00 C ATOM 270 O ILE A 19 0.456 -7.778 7.396 1.00 0.00 O ATOM 271 CB ILE A 19 -2.054 -9.610 6.210 1.00 0.00 C ATOM 272 CG1 ILE A 19 -2.557 -10.594 5.153 1.00 0.00 C ATOM 273 CG2 ILE A 19 -2.529 -8.200 5.855 1.00 0.00 C ATOM 274 CD1 ILE A 19 -3.773 -11.345 5.698 1.00 0.00 C ATOM 0 H ILE A 19 -0.791 -11.758 6.362 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.128 -9.171 5.354 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.447 -9.892 7.187 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.824 -10.060 4.241 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.768 -11.299 4.891 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -3.618 -8.180 5.824 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.175 -7.496 6.608 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -2.133 -7.917 4.880 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.134 -12.047 4.946 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.490 -11.890 6.598 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -4.563 -10.633 5.938 1.00 0.00 H new ATOM 286 N ALA A 20 -0.187 -9.467 8.642 1.00 0.00 N ATOM 287 CA ALA A 20 0.261 -8.786 9.886 1.00 0.00 C ATOM 288 C ALA A 20 1.748 -8.443 9.775 1.00 0.00 C ATOM 289 O ALA A 20 2.183 -7.385 10.184 1.00 0.00 O ATOM 290 CB ALA A 20 0.038 -9.721 11.075 1.00 0.00 C ATOM 0 H ALA A 20 -0.598 -10.391 8.778 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.309 -7.868 10.029 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.364 -9.229 11.991 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.021 -9.966 11.152 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.612 -10.636 10.931 1.00 0.00 H new ATOM 296 N GLU A 21 2.532 -9.328 9.222 1.00 0.00 N ATOM 297 CA GLU A 21 3.989 -9.051 9.085 1.00 0.00 C ATOM 298 C GLU A 21 4.190 -7.700 8.396 1.00 0.00 C ATOM 299 O GLU A 21 5.095 -6.956 8.718 1.00 0.00 O ATOM 300 CB GLU A 21 4.643 -10.152 8.248 1.00 0.00 C ATOM 301 CG GLU A 21 6.057 -10.417 8.767 1.00 0.00 C ATOM 302 CD GLU A 21 5.996 -11.389 9.946 1.00 0.00 C ATOM 303 OE1 GLU A 21 4.987 -12.063 10.081 1.00 0.00 O ATOM 304 OE2 GLU A 21 6.958 -11.444 10.694 1.00 0.00 O ATOM 0 H GLU A 21 2.226 -10.231 8.859 1.00 0.00 H new ATOM 0 HA GLU A 21 4.447 -9.026 10.074 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.049 -11.064 8.300 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.679 -9.854 7.200 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.675 -10.833 7.971 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.523 -9.482 9.077 1.00 0.00 H new ATOM 311 N PHE A 22 3.354 -7.376 7.447 1.00 0.00 N ATOM 312 CA PHE A 22 3.500 -6.075 6.736 1.00 0.00 C ATOM 313 C PHE A 22 2.727 -4.990 7.492 1.00 0.00 C ATOM 314 O PHE A 22 2.983 -3.812 7.341 1.00 0.00 O ATOM 315 CB PHE A 22 2.941 -6.205 5.318 1.00 0.00 C ATOM 316 CG PHE A 22 3.912 -6.981 4.462 1.00 0.00 C ATOM 317 CD1 PHE A 22 5.042 -6.346 3.936 1.00 0.00 C ATOM 318 CD2 PHE A 22 3.680 -8.335 4.191 1.00 0.00 C ATOM 319 CE1 PHE A 22 5.943 -7.064 3.140 1.00 0.00 C ATOM 320 CE2 PHE A 22 4.580 -9.053 3.394 1.00 0.00 C ATOM 321 CZ PHE A 22 5.711 -8.418 2.869 1.00 0.00 C ATOM 0 H PHE A 22 2.576 -7.957 7.134 1.00 0.00 H new ATOM 0 HA PHE A 22 4.554 -5.803 6.688 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.976 -6.711 5.341 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.772 -5.217 4.890 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.220 -5.301 4.144 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.807 -8.825 4.596 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.816 -6.574 2.735 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.401 -10.097 3.184 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.405 -8.972 2.255 1.00 0.00 H new ATOM 331 N LYS A 23 1.782 -5.380 8.304 1.00 0.00 N ATOM 332 CA LYS A 23 0.990 -4.375 9.068 1.00 0.00 C ATOM 333 C LYS A 23 1.918 -3.577 9.988 1.00 0.00 C ATOM 334 O LYS A 23 1.540 -2.558 10.533 1.00 0.00 O ATOM 335 CB LYS A 23 -0.065 -5.093 9.912 1.00 0.00 C ATOM 336 CG LYS A 23 -1.364 -4.286 9.902 1.00 0.00 C ATOM 337 CD LYS A 23 -2.057 -4.413 11.260 1.00 0.00 C ATOM 338 CE LYS A 23 -3.468 -4.968 11.062 1.00 0.00 C ATOM 339 NZ LYS A 23 -4.402 -4.300 12.011 1.00 0.00 N ATOM 0 H LYS A 23 1.524 -6.353 8.471 1.00 0.00 H new ATOM 0 HA LYS A 23 0.501 -3.696 8.370 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.243 -6.093 9.517 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.293 -5.213 10.935 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.152 -3.239 9.687 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.022 -4.647 9.111 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.484 -5.072 11.913 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.103 -3.440 11.749 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.795 -4.802 10.036 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.473 -6.045 11.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.362 -4.677 11.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.093 -4.480 12.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.405 -3.275 11.832 1.00 0.00 H new ATOM 353 N ALA A 24 3.127 -4.031 10.168 1.00 0.00 N ATOM 354 CA ALA A 24 4.075 -3.299 11.055 1.00 0.00 C ATOM 355 C ALA A 24 4.506 -1.994 10.381 1.00 0.00 C ATOM 356 O ALA A 24 4.554 -0.950 11.002 1.00 0.00 O ATOM 357 CB ALA A 24 5.306 -4.170 11.312 1.00 0.00 C ATOM 0 H ALA A 24 3.500 -4.878 9.739 1.00 0.00 H new ATOM 0 HA ALA A 24 3.584 -3.072 12.001 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.000 -3.636 11.961 1.00 0.00 H new ATOM 0 HB2 ALA A 24 5.000 -5.099 11.794 1.00 0.00 H new ATOM 0 HB3 ALA A 24 5.795 -4.397 10.365 1.00 0.00 H new ATOM 363 N ALA A 25 4.824 -2.045 9.117 1.00 0.00 N ATOM 364 CA ALA A 25 5.257 -0.808 8.407 1.00 0.00 C ATOM 365 C ALA A 25 4.118 0.215 8.412 1.00 0.00 C ATOM 366 O ALA A 25 4.332 1.394 8.606 1.00 0.00 O ATOM 367 CB ALA A 25 5.626 -1.153 6.963 1.00 0.00 C ATOM 0 H ALA A 25 4.803 -2.889 8.545 1.00 0.00 H new ATOM 0 HA ALA A 25 6.124 -0.385 8.914 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.943 -0.249 6.443 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.440 -1.878 6.959 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.759 -1.578 6.457 1.00 0.00 H new ATOM 373 N PHE A 26 2.908 -0.225 8.195 1.00 0.00 N ATOM 374 CA PHE A 26 1.760 0.724 8.185 1.00 0.00 C ATOM 375 C PHE A 26 1.411 1.125 9.621 1.00 0.00 C ATOM 376 O PHE A 26 0.839 2.169 9.861 1.00 0.00 O ATOM 377 CB PHE A 26 0.548 0.050 7.538 1.00 0.00 C ATOM 378 CG PHE A 26 -0.585 1.043 7.430 1.00 0.00 C ATOM 379 CD1 PHE A 26 -0.442 2.186 6.635 1.00 0.00 C ATOM 380 CD2 PHE A 26 -1.780 0.819 8.125 1.00 0.00 C ATOM 381 CE1 PHE A 26 -1.492 3.105 6.533 1.00 0.00 C ATOM 382 CE2 PHE A 26 -2.830 1.738 8.024 1.00 0.00 C ATOM 383 CZ PHE A 26 -2.687 2.882 7.229 1.00 0.00 C ATOM 0 H PHE A 26 2.666 -1.201 8.024 1.00 0.00 H new ATOM 0 HA PHE A 26 2.032 1.613 7.616 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.812 -0.325 6.549 1.00 0.00 H new ATOM 0 HB3 PHE A 26 0.237 -0.809 8.132 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.480 2.359 6.100 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -1.891 -0.063 8.739 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.381 3.986 5.918 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.752 1.565 8.560 1.00 0.00 H new ATOM 0 HZ PHE A 26 -3.497 3.592 7.153 1.00 0.00 H new ATOM 393 N ASP A 27 1.750 0.302 10.575 1.00 0.00 N ATOM 394 CA ASP A 27 1.435 0.636 11.993 1.00 0.00 C ATOM 395 C ASP A 27 1.990 2.022 12.328 1.00 0.00 C ATOM 396 O ASP A 27 1.431 2.748 13.126 1.00 0.00 O ATOM 397 CB ASP A 27 2.073 -0.405 12.916 1.00 0.00 C ATOM 398 CG ASP A 27 1.040 -1.479 13.263 1.00 0.00 C ATOM 399 OD1 ASP A 27 0.079 -1.152 13.940 1.00 0.00 O ATOM 400 OD2 ASP A 27 1.228 -2.611 12.849 1.00 0.00 O ATOM 0 H ASP A 27 2.231 -0.586 10.434 1.00 0.00 H new ATOM 0 HA ASP A 27 0.354 0.634 12.134 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.936 -0.859 12.429 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.436 0.073 13.826 1.00 0.00 H new ATOM 405 N MET A 28 3.085 2.396 11.726 1.00 0.00 N ATOM 406 CA MET A 28 3.672 3.735 12.013 1.00 0.00 C ATOM 407 C MET A 28 2.581 4.804 11.923 1.00 0.00 C ATOM 408 O MET A 28 2.482 5.677 12.763 1.00 0.00 O ATOM 409 CB MET A 28 4.769 4.041 10.991 1.00 0.00 C ATOM 410 CG MET A 28 6.076 4.350 11.723 1.00 0.00 C ATOM 411 SD MET A 28 7.451 3.535 10.872 1.00 0.00 S ATOM 412 CE MET A 28 8.243 5.032 10.239 1.00 0.00 C ATOM 0 H MET A 28 3.598 1.833 11.048 1.00 0.00 H new ATOM 0 HA MET A 28 4.098 3.735 13.016 1.00 0.00 H new ATOM 0 HB2 MET A 28 4.906 3.191 10.323 1.00 0.00 H new ATOM 0 HB3 MET A 28 4.477 4.889 10.371 1.00 0.00 H new ATOM 0 HG2 MET A 28 6.241 5.427 11.755 1.00 0.00 H new ATOM 0 HG3 MET A 28 6.017 4.005 12.755 1.00 0.00 H new ATOM 0 HE1 MET A 28 9.132 4.760 9.670 1.00 0.00 H new ATOM 0 HE2 MET A 28 7.547 5.566 9.592 1.00 0.00 H new ATOM 0 HE3 MET A 28 8.528 5.673 11.073 1.00 0.00 H new ATOM 422 N PHE A 29 1.760 4.744 10.909 1.00 0.00 N ATOM 423 CA PHE A 29 0.678 5.759 10.765 1.00 0.00 C ATOM 424 C PHE A 29 -0.561 5.298 11.536 1.00 0.00 C ATOM 425 O PHE A 29 -0.756 5.655 12.681 1.00 0.00 O ATOM 426 CB PHE A 29 0.327 5.919 9.284 1.00 0.00 C ATOM 427 CG PHE A 29 1.478 6.578 8.563 1.00 0.00 C ATOM 428 CD1 PHE A 29 1.896 7.860 8.936 1.00 0.00 C ATOM 429 CD2 PHE A 29 2.125 5.906 7.520 1.00 0.00 C ATOM 430 CE1 PHE A 29 2.962 8.471 8.266 1.00 0.00 C ATOM 431 CE2 PHE A 29 3.192 6.517 6.849 1.00 0.00 C ATOM 432 CZ PHE A 29 3.610 7.800 7.222 1.00 0.00 C ATOM 0 H PHE A 29 1.792 4.036 10.175 1.00 0.00 H new ATOM 0 HA PHE A 29 1.019 6.714 11.165 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.116 4.945 8.842 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.576 6.520 9.176 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.396 8.378 9.741 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.802 4.916 7.232 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.285 9.460 8.554 1.00 0.00 H new ATOM 0 HE2 PHE A 29 3.692 5.999 6.044 1.00 0.00 H new ATOM 0 HZ PHE A 29 4.432 8.272 6.705 1.00 0.00 H new ATOM 442 N ASP A 30 -1.401 4.511 10.913 1.00 0.00 N ATOM 443 CA ASP A 30 -2.631 4.022 11.601 1.00 0.00 C ATOM 444 C ASP A 30 -2.310 3.679 13.057 1.00 0.00 C ATOM 445 O ASP A 30 -1.849 2.598 13.364 1.00 0.00 O ATOM 446 CB ASP A 30 -3.141 2.768 10.885 1.00 0.00 C ATOM 447 CG ASP A 30 -4.279 2.144 11.695 1.00 0.00 C ATOM 448 OD1 ASP A 30 -5.185 2.873 12.065 1.00 0.00 O ATOM 449 OD2 ASP A 30 -4.228 0.948 11.928 1.00 0.00 O ATOM 0 H ASP A 30 -1.286 4.186 9.953 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.394 4.800 11.576 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.491 3.024 9.885 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.330 2.050 10.765 1.00 0.00 H new ATOM 454 N ALA A 31 -2.551 4.594 13.958 1.00 0.00 N ATOM 455 CA ALA A 31 -2.259 4.319 15.393 1.00 0.00 C ATOM 456 C ALA A 31 -2.867 5.423 16.264 1.00 0.00 C ATOM 457 O ALA A 31 -3.342 5.172 17.353 1.00 0.00 O ATOM 458 CB ALA A 31 -0.745 4.279 15.606 1.00 0.00 C ATOM 0 H ALA A 31 -2.937 5.518 13.762 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.693 3.359 15.672 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.530 4.078 16.656 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.312 3.491 14.990 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.313 5.239 15.325 1.00 0.00 H new ATOM 464 N ASP A 32 -2.851 6.642 15.797 1.00 0.00 N ATOM 465 CA ASP A 32 -3.427 7.754 16.609 1.00 0.00 C ATOM 466 C ASP A 32 -4.507 8.481 15.803 1.00 0.00 C ATOM 467 O ASP A 32 -4.943 9.556 16.164 1.00 0.00 O ATOM 468 CB ASP A 32 -2.316 8.740 16.978 1.00 0.00 C ATOM 469 CG ASP A 32 -1.300 8.817 15.839 1.00 0.00 C ATOM 470 OD1 ASP A 32 -0.671 7.809 15.562 1.00 0.00 O ATOM 471 OD2 ASP A 32 -1.167 9.883 15.260 1.00 0.00 O ATOM 0 H ASP A 32 -2.466 6.916 14.893 1.00 0.00 H new ATOM 0 HA ASP A 32 -3.872 7.345 17.516 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -2.740 9.726 17.168 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.824 8.422 17.897 1.00 0.00 H new ATOM 476 N GLY A 33 -4.943 7.907 14.717 1.00 0.00 N ATOM 477 CA GLY A 33 -5.995 8.571 13.896 1.00 0.00 C ATOM 478 C GLY A 33 -6.506 7.600 12.832 1.00 0.00 C ATOM 479 O GLY A 33 -6.882 6.482 13.126 1.00 0.00 O ATOM 0 H GLY A 33 -4.617 7.008 14.362 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.818 8.893 14.534 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -5.590 9.465 13.422 1.00 0.00 H new ATOM 483 N GLY A 34 -6.521 8.016 11.595 1.00 0.00 N ATOM 484 CA GLY A 34 -7.005 7.116 10.511 1.00 0.00 C ATOM 485 C GLY A 34 -5.871 6.186 10.078 1.00 0.00 C ATOM 486 O GLY A 34 -6.047 4.990 9.960 1.00 0.00 O ATOM 0 H GLY A 34 -6.219 8.941 11.289 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -7.856 6.531 10.861 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -7.351 7.705 9.662 1.00 0.00 H new ATOM 490 N GLY A 35 -4.707 6.727 9.843 1.00 0.00 N ATOM 491 CA GLY A 35 -3.560 5.873 9.421 1.00 0.00 C ATOM 492 C GLY A 35 -3.419 5.919 7.899 1.00 0.00 C ATOM 493 O GLY A 35 -2.326 5.949 7.371 1.00 0.00 O ATOM 0 H GLY A 35 -4.500 7.723 9.925 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.641 6.222 9.892 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -3.717 4.846 9.751 1.00 0.00 H new ATOM 497 N ASP A 36 -4.517 5.921 7.196 1.00 0.00 N ATOM 498 CA ASP A 36 -4.459 5.962 5.705 1.00 0.00 C ATOM 499 C ASP A 36 -3.364 6.933 5.258 1.00 0.00 C ATOM 500 O ASP A 36 -3.496 8.135 5.380 1.00 0.00 O ATOM 501 CB ASP A 36 -5.810 6.425 5.154 1.00 0.00 C ATOM 502 CG ASP A 36 -6.122 7.830 5.677 1.00 0.00 C ATOM 503 OD1 ASP A 36 -6.052 8.022 6.879 1.00 0.00 O ATOM 504 OD2 ASP A 36 -6.425 8.689 4.865 1.00 0.00 O ATOM 0 H ASP A 36 -5.457 5.896 7.590 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.233 4.966 5.325 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.788 6.428 4.064 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.595 5.731 5.455 1.00 0.00 H new ATOM 509 N ILE A 37 -2.282 6.418 4.743 1.00 0.00 N ATOM 510 CA ILE A 37 -1.172 7.304 4.288 1.00 0.00 C ATOM 511 C ILE A 37 -1.640 8.151 3.103 1.00 0.00 C ATOM 512 O ILE A 37 -2.404 7.703 2.270 1.00 0.00 O ATOM 513 CB ILE A 37 0.018 6.445 3.856 1.00 0.00 C ATOM 514 CG1 ILE A 37 -0.481 5.293 2.980 1.00 0.00 C ATOM 515 CG2 ILE A 37 0.715 5.876 5.093 1.00 0.00 C ATOM 516 CD1 ILE A 37 0.686 4.721 2.174 1.00 0.00 C ATOM 0 H ILE A 37 -2.118 5.419 4.617 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.875 7.960 5.107 1.00 0.00 H new ATOM 0 HB ILE A 37 0.722 7.057 3.292 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -0.923 4.515 3.602 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.263 5.646 2.307 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.563 5.264 4.784 1.00 0.00 H new ATOM 0 HG22 ILE A 37 1.068 6.694 5.721 1.00 0.00 H new ATOM 0 HG23 ILE A 37 0.012 5.263 5.657 1.00 0.00 H new ATOM 0 HD11 ILE A 37 0.330 3.901 1.550 1.00 0.00 H new ATOM 0 HD12 ILE A 37 1.108 5.501 1.541 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.453 4.352 2.855 1.00 0.00 H new ATOM 528 N SER A 38 -1.182 9.369 3.015 1.00 0.00 N ATOM 529 CA SER A 38 -1.594 10.239 1.879 1.00 0.00 C ATOM 530 C SER A 38 -0.495 10.224 0.816 1.00 0.00 C ATOM 531 O SER A 38 0.326 9.331 0.778 1.00 0.00 O ATOM 532 CB SER A 38 -1.806 11.670 2.375 1.00 0.00 C ATOM 533 OG SER A 38 -1.550 11.726 3.772 1.00 0.00 O ATOM 0 H SER A 38 -0.540 9.799 3.681 1.00 0.00 H new ATOM 0 HA SER A 38 -2.526 9.867 1.453 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.143 12.353 1.844 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.827 11.992 2.168 1.00 0.00 H new ATOM 0 HG SER A 38 -1.683 12.642 4.093 1.00 0.00 H new ATOM 539 N THR A 39 -0.466 11.204 -0.044 1.00 0.00 N ATOM 540 CA THR A 39 0.593 11.233 -1.094 1.00 0.00 C ATOM 541 C THR A 39 1.877 11.812 -0.499 1.00 0.00 C ATOM 542 O THR A 39 2.963 11.333 -0.758 1.00 0.00 O ATOM 543 CB THR A 39 0.136 12.103 -2.267 1.00 0.00 C ATOM 544 OG1 THR A 39 0.157 13.469 -1.877 1.00 0.00 O ATOM 545 CG2 THR A 39 -1.282 11.709 -2.679 1.00 0.00 C ATOM 0 H THR A 39 -1.125 11.982 -0.066 1.00 0.00 H new ATOM 0 HA THR A 39 0.777 10.220 -1.451 1.00 0.00 H new ATOM 0 HB THR A 39 0.809 11.955 -3.112 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.134 14.028 -2.628 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.604 12.331 -3.514 1.00 0.00 H new ATOM 0 HG22 THR A 39 -1.296 10.661 -2.980 1.00 0.00 H new ATOM 0 HG23 THR A 39 -1.959 11.854 -1.837 1.00 0.00 H new ATOM 553 N LYS A 40 1.763 12.837 0.301 1.00 0.00 N ATOM 554 CA LYS A 40 2.979 13.440 0.916 1.00 0.00 C ATOM 555 C LYS A 40 3.477 12.536 2.044 1.00 0.00 C ATOM 556 O LYS A 40 4.664 12.362 2.236 1.00 0.00 O ATOM 557 CB LYS A 40 2.636 14.821 1.477 1.00 0.00 C ATOM 558 CG LYS A 40 3.908 15.495 1.994 1.00 0.00 C ATOM 559 CD LYS A 40 3.607 16.213 3.312 1.00 0.00 C ATOM 560 CE LYS A 40 4.918 16.590 4.002 1.00 0.00 C ATOM 561 NZ LYS A 40 4.653 17.632 5.034 1.00 0.00 N ATOM 0 H LYS A 40 0.881 13.282 0.555 1.00 0.00 H new ATOM 0 HA LYS A 40 3.759 13.542 0.161 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.176 15.435 0.703 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.909 14.727 2.283 1.00 0.00 H new ATOM 0 HG2 LYS A 40 4.691 14.752 2.143 1.00 0.00 H new ATOM 0 HG3 LYS A 40 4.280 16.206 1.257 1.00 0.00 H new ATOM 0 HD2 LYS A 40 3.013 17.108 3.123 1.00 0.00 H new ATOM 0 HD3 LYS A 40 3.015 15.569 3.962 1.00 0.00 H new ATOM 0 HE2 LYS A 40 5.364 15.710 4.465 1.00 0.00 H new ATOM 0 HE3 LYS A 40 5.634 16.962 3.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 5.544 17.889 5.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 4.245 18.474 4.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 3.984 17.261 5.739 1.00 0.00 H new ATOM 575 N GLU A 41 2.577 11.955 2.791 1.00 0.00 N ATOM 576 CA GLU A 41 2.998 11.058 3.903 1.00 0.00 C ATOM 577 C GLU A 41 3.384 9.694 3.328 1.00 0.00 C ATOM 578 O GLU A 41 4.024 8.892 3.978 1.00 0.00 O ATOM 579 CB GLU A 41 1.840 10.889 4.888 1.00 0.00 C ATOM 580 CG GLU A 41 2.135 11.678 6.166 1.00 0.00 C ATOM 581 CD GLU A 41 0.822 12.013 6.875 1.00 0.00 C ATOM 582 OE1 GLU A 41 -0.221 11.804 6.278 1.00 0.00 O ATOM 583 OE2 GLU A 41 0.882 12.471 8.004 1.00 0.00 O ATOM 0 H GLU A 41 1.569 12.063 2.678 1.00 0.00 H new ATOM 0 HA GLU A 41 3.852 11.492 4.422 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.912 11.240 4.438 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.701 9.834 5.124 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.778 11.095 6.825 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.674 12.594 5.924 1.00 0.00 H new ATOM 590 N LEU A 42 3.001 9.429 2.108 1.00 0.00 N ATOM 591 CA LEU A 42 3.345 8.122 1.481 1.00 0.00 C ATOM 592 C LEU A 42 4.768 8.192 0.922 1.00 0.00 C ATOM 593 O LEU A 42 5.416 7.185 0.718 1.00 0.00 O ATOM 594 CB LEU A 42 2.357 7.831 0.347 1.00 0.00 C ATOM 595 CG LEU A 42 2.910 6.732 -0.561 1.00 0.00 C ATOM 596 CD1 LEU A 42 1.749 5.955 -1.184 1.00 0.00 C ATOM 597 CD2 LEU A 42 3.750 7.367 -1.670 1.00 0.00 C ATOM 0 H LEU A 42 2.463 10.064 1.518 1.00 0.00 H new ATOM 0 HA LEU A 42 3.286 7.327 2.224 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.397 7.523 0.761 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.179 8.737 -0.232 1.00 0.00 H new ATOM 0 HG LEU A 42 3.530 6.053 0.024 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.142 5.171 -1.832 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.147 5.506 -0.394 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.130 6.634 -1.771 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.146 6.586 -2.319 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.128 8.044 -2.255 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.576 7.924 -1.227 1.00 0.00 H new ATOM 609 N GLY A 43 5.259 9.375 0.675 1.00 0.00 N ATOM 610 CA GLY A 43 6.640 9.509 0.132 1.00 0.00 C ATOM 611 C GLY A 43 7.651 9.301 1.259 1.00 0.00 C ATOM 612 O GLY A 43 8.817 9.065 1.023 1.00 0.00 O ATOM 0 H GLY A 43 4.764 10.254 0.826 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.804 8.777 -0.659 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.773 10.495 -0.314 1.00 0.00 H new ATOM 616 N THR A 44 7.210 9.385 2.485 1.00 0.00 N ATOM 617 CA THR A 44 8.146 9.189 3.630 1.00 0.00 C ATOM 618 C THR A 44 8.391 7.694 3.834 1.00 0.00 C ATOM 619 O THR A 44 9.304 7.292 4.529 1.00 0.00 O ATOM 620 CB THR A 44 7.531 9.782 4.898 1.00 0.00 C ATOM 621 OG1 THR A 44 6.606 8.856 5.452 1.00 0.00 O ATOM 622 CG2 THR A 44 6.808 11.084 4.552 1.00 0.00 C ATOM 0 H THR A 44 6.243 9.581 2.743 1.00 0.00 H new ATOM 0 HA THR A 44 9.092 9.688 3.418 1.00 0.00 H new ATOM 0 HB THR A 44 8.318 9.987 5.624 1.00 0.00 H new ATOM 0 HG1 THR A 44 5.766 8.891 4.948 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.369 11.508 5.455 1.00 0.00 H new ATOM 0 HG22 THR A 44 7.519 11.793 4.127 1.00 0.00 H new ATOM 0 HG23 THR A 44 6.020 10.881 3.827 1.00 0.00 H new ATOM 630 N VAL A 45 7.584 6.866 3.231 1.00 0.00 N ATOM 631 CA VAL A 45 7.770 5.397 3.385 1.00 0.00 C ATOM 632 C VAL A 45 8.781 4.912 2.345 1.00 0.00 C ATOM 633 O VAL A 45 9.659 4.125 2.635 1.00 0.00 O ATOM 634 CB VAL A 45 6.431 4.686 3.176 1.00 0.00 C ATOM 635 CG1 VAL A 45 6.663 3.176 3.087 1.00 0.00 C ATOM 636 CG2 VAL A 45 5.505 4.988 4.356 1.00 0.00 C ATOM 0 H VAL A 45 6.803 7.144 2.637 1.00 0.00 H new ATOM 0 HA VAL A 45 8.139 5.174 4.386 1.00 0.00 H new ATOM 0 HB VAL A 45 5.973 5.039 2.252 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.709 2.670 2.938 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.324 2.958 2.248 1.00 0.00 H new ATOM 0 HG13 VAL A 45 7.121 2.823 4.011 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.551 4.482 4.208 1.00 0.00 H new ATOM 0 HG22 VAL A 45 5.964 4.634 5.279 1.00 0.00 H new ATOM 0 HG23 VAL A 45 5.339 6.063 4.422 1.00 0.00 H new ATOM 646 N MET A 46 8.667 5.385 1.133 1.00 0.00 N ATOM 647 CA MET A 46 9.625 4.963 0.074 1.00 0.00 C ATOM 648 C MET A 46 10.816 5.922 0.065 1.00 0.00 C ATOM 649 O MET A 46 11.846 5.645 -0.517 1.00 0.00 O ATOM 650 CB MET A 46 8.932 4.999 -1.289 1.00 0.00 C ATOM 651 CG MET A 46 9.084 3.639 -1.973 1.00 0.00 C ATOM 652 SD MET A 46 7.486 2.789 -1.988 1.00 0.00 S ATOM 653 CE MET A 46 6.978 3.229 -0.308 1.00 0.00 C ATOM 0 H MET A 46 7.951 6.046 0.832 1.00 0.00 H new ATOM 0 HA MET A 46 9.970 3.949 0.276 1.00 0.00 H new ATOM 0 HB2 MET A 46 7.876 5.241 -1.166 1.00 0.00 H new ATOM 0 HB3 MET A 46 9.368 5.781 -1.910 1.00 0.00 H new ATOM 0 HG2 MET A 46 9.447 3.771 -2.992 1.00 0.00 H new ATOM 0 HG3 MET A 46 9.824 3.036 -1.447 1.00 0.00 H new ATOM 0 HE1 MET A 46 6.205 2.539 0.031 1.00 0.00 H new ATOM 0 HE2 MET A 46 7.837 3.167 0.360 1.00 0.00 H new ATOM 0 HE3 MET A 46 6.585 4.246 -0.301 1.00 0.00 H new ATOM 663 N ARG A 47 10.682 7.049 0.709 1.00 0.00 N ATOM 664 CA ARG A 47 11.804 8.026 0.742 1.00 0.00 C ATOM 665 C ARG A 47 13.001 7.388 1.445 1.00 0.00 C ATOM 666 O ARG A 47 14.126 7.500 1.000 1.00 0.00 O ATOM 667 CB ARG A 47 11.364 9.282 1.504 1.00 0.00 C ATOM 668 CG ARG A 47 12.591 10.095 1.923 1.00 0.00 C ATOM 669 CD ARG A 47 12.168 11.527 2.249 1.00 0.00 C ATOM 670 NE ARG A 47 12.306 11.761 3.714 1.00 0.00 N ATOM 671 CZ ARG A 47 12.400 12.978 4.176 1.00 0.00 C ATOM 672 NH1 ARG A 47 13.344 13.769 3.744 1.00 0.00 N ATOM 673 NH2 ARG A 47 11.551 13.403 5.071 1.00 0.00 N ATOM 0 H ARG A 47 9.843 7.335 1.214 1.00 0.00 H new ATOM 0 HA ARG A 47 12.084 8.303 -0.274 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.712 9.889 0.876 1.00 0.00 H new ATOM 0 HB3 ARG A 47 10.786 9.000 2.384 1.00 0.00 H new ATOM 0 HG2 ARG A 47 13.064 9.638 2.792 1.00 0.00 H new ATOM 0 HG3 ARG A 47 13.330 10.096 1.122 1.00 0.00 H new ATOM 0 HD2 ARG A 47 12.785 12.235 1.696 1.00 0.00 H new ATOM 0 HD3 ARG A 47 11.137 11.693 1.938 1.00 0.00 H new ATOM 0 HE ARG A 47 12.327 10.969 4.357 1.00 0.00 H new ATOM 0 HH11 ARG A 47 14.008 13.436 3.045 1.00 0.00 H new ATOM 0 HH12 ARG A 47 13.417 14.720 4.105 1.00 0.00 H new ATOM 0 HH21 ARG A 47 10.814 12.784 5.409 1.00 0.00 H new ATOM 0 HH22 ARG A 47 11.624 14.354 5.432 1.00 0.00 H new ATOM 687 N MET A 48 12.770 6.714 2.537 1.00 0.00 N ATOM 688 CA MET A 48 13.900 6.068 3.260 1.00 0.00 C ATOM 689 C MET A 48 14.789 5.347 2.247 1.00 0.00 C ATOM 690 O MET A 48 15.839 5.832 1.872 1.00 0.00 O ATOM 691 CB MET A 48 13.354 5.062 4.274 1.00 0.00 C ATOM 692 CG MET A 48 13.510 5.628 5.686 1.00 0.00 C ATOM 693 SD MET A 48 12.418 4.734 6.819 1.00 0.00 S ATOM 694 CE MET A 48 10.877 5.560 6.347 1.00 0.00 C ATOM 0 H MET A 48 11.851 6.583 2.959 1.00 0.00 H new ATOM 0 HA MET A 48 14.481 6.824 3.788 1.00 0.00 H new ATOM 0 HB2 MET A 48 12.304 4.854 4.068 1.00 0.00 H new ATOM 0 HB3 MET A 48 13.889 4.116 4.188 1.00 0.00 H new ATOM 0 HG2 MET A 48 14.545 5.536 6.014 1.00 0.00 H new ATOM 0 HG3 MET A 48 13.267 6.691 5.692 1.00 0.00 H new ATOM 0 HE1 MET A 48 10.128 5.404 7.123 1.00 0.00 H new ATOM 0 HE2 MET A 48 11.059 6.628 6.227 1.00 0.00 H new ATOM 0 HE3 MET A 48 10.516 5.146 5.406 1.00 0.00 H new ATOM 704 N LEU A 49 14.376 4.196 1.797 1.00 0.00 N ATOM 705 CA LEU A 49 15.195 3.446 0.802 1.00 0.00 C ATOM 706 C LEU A 49 14.777 3.858 -0.612 1.00 0.00 C ATOM 707 O LEU A 49 14.164 3.095 -1.331 1.00 0.00 O ATOM 708 CB LEU A 49 14.973 1.941 0.977 1.00 0.00 C ATOM 709 CG LEU A 49 14.623 1.633 2.435 1.00 0.00 C ATOM 710 CD1 LEU A 49 13.104 1.551 2.588 1.00 0.00 C ATOM 711 CD2 LEU A 49 15.249 0.296 2.836 1.00 0.00 C ATOM 0 H LEU A 49 13.506 3.741 2.075 1.00 0.00 H new ATOM 0 HA LEU A 49 16.249 3.676 0.957 1.00 0.00 H new ATOM 0 HB2 LEU A 49 14.169 1.604 0.322 1.00 0.00 H new ATOM 0 HB3 LEU A 49 15.871 1.396 0.686 1.00 0.00 H new ATOM 0 HG LEU A 49 15.010 2.424 3.078 1.00 0.00 H new ATOM 0 HD11 LEU A 49 12.854 1.332 3.626 1.00 0.00 H new ATOM 0 HD12 LEU A 49 12.657 2.503 2.301 1.00 0.00 H new ATOM 0 HD13 LEU A 49 12.716 0.760 1.946 1.00 0.00 H new ATOM 0 HD21 LEU A 49 15.001 0.075 3.874 1.00 0.00 H new ATOM 0 HD22 LEU A 49 14.861 -0.495 2.194 1.00 0.00 H new ATOM 0 HD23 LEU A 49 16.332 0.354 2.726 1.00 0.00 H new ATOM 723 N GLY A 50 15.100 5.057 -1.020 1.00 0.00 N ATOM 724 CA GLY A 50 14.712 5.503 -2.388 1.00 0.00 C ATOM 725 C GLY A 50 15.226 6.923 -2.641 1.00 0.00 C ATOM 726 O GLY A 50 16.395 7.209 -2.485 1.00 0.00 O ATOM 0 H GLY A 50 15.613 5.743 -0.467 1.00 0.00 H new ATOM 0 HA2 GLY A 50 15.123 4.821 -3.132 1.00 0.00 H new ATOM 0 HA3 GLY A 50 13.628 5.475 -2.495 1.00 0.00 H new ATOM 730 N GLN A 51 14.355 7.813 -3.033 1.00 0.00 N ATOM 731 CA GLN A 51 14.779 9.215 -3.303 1.00 0.00 C ATOM 732 C GLN A 51 13.760 10.146 -2.674 1.00 0.00 C ATOM 733 O GLN A 51 12.596 9.807 -2.586 1.00 0.00 O ATOM 734 CB GLN A 51 14.780 9.491 -4.810 1.00 0.00 C ATOM 735 CG GLN A 51 14.830 8.185 -5.610 1.00 0.00 C ATOM 736 CD GLN A 51 16.277 7.696 -5.702 1.00 0.00 C ATOM 737 OE1 GLN A 51 17.175 8.471 -5.963 1.00 0.00 O ATOM 738 NE2 GLN A 51 16.543 6.435 -5.502 1.00 0.00 N ATOM 0 H GLN A 51 13.363 7.627 -3.178 1.00 0.00 H new ATOM 0 HA GLN A 51 15.779 9.369 -2.897 1.00 0.00 H new ATOM 0 HB2 GLN A 51 13.886 10.053 -5.081 1.00 0.00 H new ATOM 0 HB3 GLN A 51 15.637 10.112 -5.068 1.00 0.00 H new ATOM 0 HG2 GLN A 51 14.209 7.428 -5.130 1.00 0.00 H new ATOM 0 HG3 GLN A 51 14.424 8.343 -6.609 1.00 0.00 H new ATOM 0 HE21 GLN A 51 15.790 5.783 -5.283 1.00 0.00 H new ATOM 0 HE22 GLN A 51 17.505 6.100 -5.565 1.00 0.00 H new ATOM 747 N ASN A 52 14.135 11.323 -2.259 1.00 0.00 N ATOM 748 CA ASN A 52 13.080 12.183 -1.695 1.00 0.00 C ATOM 749 C ASN A 52 12.099 12.433 -2.840 1.00 0.00 C ATOM 750 O ASN A 52 12.502 12.842 -3.910 1.00 0.00 O ATOM 751 CB ASN A 52 13.685 13.510 -1.232 1.00 0.00 C ATOM 752 CG ASN A 52 14.798 13.247 -0.213 1.00 0.00 C ATOM 753 OD1 ASN A 52 14.887 12.075 0.357 1.00 0.00 O flip ATOM 754 ND2 ASN A 52 15.596 14.117 0.068 1.00 0.00 N flip ATOM 0 H ASN A 52 15.080 11.707 -2.285 1.00 0.00 H new ATOM 0 HA ASN A 52 12.594 11.720 -0.836 1.00 0.00 H new ATOM 0 HB2 ASN A 52 14.084 14.056 -2.087 1.00 0.00 H new ATOM 0 HB3 ASN A 52 12.912 14.136 -0.786 1.00 0.00 H new ATOM 0 HD21 ASN A 52 15.529 15.033 -0.375 1.00 0.00 H new ATOM 0 HD22 ASN A 52 16.334 13.932 0.748 1.00 0.00 H new ATOM 761 N PRO A 53 10.846 12.180 -2.597 1.00 0.00 N ATOM 762 CA PRO A 53 9.800 12.371 -3.605 1.00 0.00 C ATOM 763 C PRO A 53 9.163 13.760 -3.475 1.00 0.00 C ATOM 764 O PRO A 53 9.673 14.630 -2.799 1.00 0.00 O ATOM 765 CB PRO A 53 8.795 11.280 -3.238 1.00 0.00 C ATOM 766 CG PRO A 53 9.020 10.965 -1.735 1.00 0.00 C ATOM 767 CD PRO A 53 10.353 11.618 -1.332 1.00 0.00 C ATOM 0 HA PRO A 53 10.164 12.309 -4.631 1.00 0.00 H new ATOM 0 HB2 PRO A 53 7.774 11.617 -3.416 1.00 0.00 H new ATOM 0 HB3 PRO A 53 8.948 10.390 -3.848 1.00 0.00 H new ATOM 0 HG2 PRO A 53 8.201 11.357 -1.132 1.00 0.00 H new ATOM 0 HG3 PRO A 53 9.052 9.888 -1.567 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.211 12.390 -0.576 1.00 0.00 H new ATOM 0 HD3 PRO A 53 11.049 10.889 -0.916 1.00 0.00 H new ATOM 775 N THR A 54 8.044 13.963 -4.118 1.00 0.00 N ATOM 776 CA THR A 54 7.357 15.286 -4.038 1.00 0.00 C ATOM 777 C THR A 54 5.905 15.062 -3.685 1.00 0.00 C ATOM 778 O THR A 54 5.534 14.050 -3.124 1.00 0.00 O ATOM 779 CB THR A 54 7.419 16.006 -5.389 1.00 0.00 C ATOM 780 OG1 THR A 54 6.203 15.812 -6.102 1.00 0.00 O ATOM 781 CG2 THR A 54 8.556 15.442 -6.208 1.00 0.00 C ATOM 0 H THR A 54 7.574 13.267 -4.697 1.00 0.00 H new ATOM 0 HA THR A 54 7.853 15.894 -3.282 1.00 0.00 H new ATOM 0 HB THR A 54 7.574 17.071 -5.213 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.251 16.277 -6.963 1.00 0.00 H new ATOM 0 HG21 THR A 54 8.601 15.954 -7.169 1.00 0.00 H new ATOM 0 HG22 THR A 54 9.496 15.588 -5.675 1.00 0.00 H new ATOM 0 HG23 THR A 54 8.393 14.377 -6.371 1.00 0.00 H new ATOM 789 N LYS A 55 5.078 15.999 -4.013 1.00 0.00 N ATOM 790 CA LYS A 55 3.655 15.838 -3.702 1.00 0.00 C ATOM 791 C LYS A 55 2.938 15.176 -4.872 1.00 0.00 C ATOM 792 O LYS A 55 2.084 14.329 -4.696 1.00 0.00 O ATOM 793 CB LYS A 55 3.051 17.210 -3.405 1.00 0.00 C ATOM 794 CG LYS A 55 2.449 17.836 -4.671 1.00 0.00 C ATOM 795 CD LYS A 55 1.774 19.163 -4.314 1.00 0.00 C ATOM 796 CE LYS A 55 0.427 18.888 -3.641 1.00 0.00 C ATOM 797 NZ LYS A 55 -0.377 20.143 -3.607 1.00 0.00 N ATOM 0 H LYS A 55 5.330 16.868 -4.483 1.00 0.00 H new ATOM 0 HA LYS A 55 3.538 15.199 -2.826 1.00 0.00 H new ATOM 0 HB2 LYS A 55 2.279 17.113 -2.641 1.00 0.00 H new ATOM 0 HB3 LYS A 55 3.819 17.869 -3.000 1.00 0.00 H new ATOM 0 HG2 LYS A 55 3.229 18.001 -5.414 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.724 17.155 -5.116 1.00 0.00 H new ATOM 0 HD2 LYS A 55 2.414 19.741 -3.647 1.00 0.00 H new ATOM 0 HD3 LYS A 55 1.628 19.762 -5.213 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.112 18.113 -4.185 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.583 18.516 -2.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.292 19.957 -3.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.137 20.870 -3.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.537 20.479 -4.578 1.00 0.00 H new ATOM 811 N GLU A 56 3.264 15.569 -6.066 1.00 0.00 N ATOM 812 CA GLU A 56 2.585 14.974 -7.236 1.00 0.00 C ATOM 813 C GLU A 56 3.280 13.665 -7.616 1.00 0.00 C ATOM 814 O GLU A 56 2.764 12.873 -8.379 1.00 0.00 O ATOM 815 CB GLU A 56 2.639 15.947 -8.414 1.00 0.00 C ATOM 816 CG GLU A 56 1.852 15.370 -9.592 1.00 0.00 C ATOM 817 CD GLU A 56 1.638 16.458 -10.646 1.00 0.00 C ATOM 818 OE1 GLU A 56 0.860 17.361 -10.386 1.00 0.00 O ATOM 819 OE2 GLU A 56 2.256 16.370 -11.693 1.00 0.00 O ATOM 0 H GLU A 56 3.969 16.274 -6.279 1.00 0.00 H new ATOM 0 HA GLU A 56 1.543 14.773 -6.987 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.222 16.911 -8.122 1.00 0.00 H new ATOM 0 HB3 GLU A 56 3.674 16.123 -8.706 1.00 0.00 H new ATOM 0 HG2 GLU A 56 2.392 14.529 -10.027 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.891 14.988 -9.248 1.00 0.00 H new ATOM 826 N GLU A 57 4.453 13.434 -7.090 1.00 0.00 N ATOM 827 CA GLU A 57 5.188 12.180 -7.420 1.00 0.00 C ATOM 828 C GLU A 57 4.435 10.977 -6.846 1.00 0.00 C ATOM 829 O GLU A 57 4.397 9.918 -7.439 1.00 0.00 O ATOM 830 CB GLU A 57 6.592 12.240 -6.814 1.00 0.00 C ATOM 831 CG GLU A 57 7.635 12.049 -7.918 1.00 0.00 C ATOM 832 CD GLU A 57 7.743 10.563 -8.268 1.00 0.00 C ATOM 833 OE1 GLU A 57 6.725 9.977 -8.598 1.00 0.00 O ATOM 834 OE2 GLU A 57 8.842 10.038 -8.201 1.00 0.00 O ATOM 0 H GLU A 57 4.934 14.061 -6.445 1.00 0.00 H new ATOM 0 HA GLU A 57 5.262 12.077 -8.503 1.00 0.00 H new ATOM 0 HB2 GLU A 57 6.744 13.198 -6.317 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.705 11.466 -6.055 1.00 0.00 H new ATOM 0 HG2 GLU A 57 7.354 12.622 -8.802 1.00 0.00 H new ATOM 0 HG3 GLU A 57 8.603 12.427 -7.588 1.00 0.00 H new ATOM 841 N LEU A 58 3.833 11.132 -5.697 1.00 0.00 N ATOM 842 CA LEU A 58 3.082 9.996 -5.091 1.00 0.00 C ATOM 843 C LEU A 58 1.690 9.920 -5.717 1.00 0.00 C ATOM 844 O LEU A 58 0.968 8.959 -5.537 1.00 0.00 O ATOM 845 CB LEU A 58 2.955 10.212 -3.581 1.00 0.00 C ATOM 846 CG LEU A 58 4.346 10.207 -2.938 1.00 0.00 C ATOM 847 CD1 LEU A 58 5.172 9.046 -3.497 1.00 0.00 C ATOM 848 CD2 LEU A 58 5.053 11.528 -3.246 1.00 0.00 C ATOM 0 H LEU A 58 3.829 11.995 -5.153 1.00 0.00 H new ATOM 0 HA LEU A 58 3.617 9.065 -5.277 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.455 11.160 -3.381 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.339 9.427 -3.143 1.00 0.00 H new ATOM 0 HG LEU A 58 4.243 10.089 -1.859 1.00 0.00 H new ATOM 0 HD11 LEU A 58 6.160 9.047 -3.036 1.00 0.00 H new ATOM 0 HD12 LEU A 58 4.670 8.104 -3.277 1.00 0.00 H new ATOM 0 HD13 LEU A 58 5.275 9.159 -4.576 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.043 11.526 -2.789 1.00 0.00 H new ATOM 0 HD22 LEU A 58 5.152 11.645 -4.325 1.00 0.00 H new ATOM 0 HD23 LEU A 58 4.469 12.356 -2.843 1.00 0.00 H new ATOM 860 N ASP A 59 1.306 10.927 -6.453 1.00 0.00 N ATOM 861 CA ASP A 59 -0.038 10.913 -7.093 1.00 0.00 C ATOM 862 C ASP A 59 -0.080 9.835 -8.178 1.00 0.00 C ATOM 863 O ASP A 59 -1.125 9.518 -8.711 1.00 0.00 O ATOM 864 CB ASP A 59 -0.314 12.279 -7.723 1.00 0.00 C ATOM 865 CG ASP A 59 -1.785 12.646 -7.521 1.00 0.00 C ATOM 866 OD1 ASP A 59 -2.611 12.130 -8.255 1.00 0.00 O ATOM 867 OD2 ASP A 59 -2.061 13.438 -6.634 1.00 0.00 O ATOM 0 H ASP A 59 1.866 11.759 -6.638 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.796 10.697 -6.340 1.00 0.00 H new ATOM 0 HB2 ASP A 59 0.326 13.036 -7.270 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -0.077 12.255 -8.787 1.00 0.00 H new ATOM 872 N ALA A 60 1.049 9.269 -8.511 1.00 0.00 N ATOM 873 CA ALA A 60 1.069 8.213 -9.562 1.00 0.00 C ATOM 874 C ALA A 60 0.842 6.844 -8.920 1.00 0.00 C ATOM 875 O ALA A 60 -0.117 6.159 -9.219 1.00 0.00 O ATOM 876 CB ALA A 60 2.425 8.226 -10.271 1.00 0.00 C ATOM 0 H ALA A 60 1.956 9.492 -8.101 1.00 0.00 H new ATOM 0 HA ALA A 60 0.277 8.408 -10.286 1.00 0.00 H new ATOM 0 HB1 ALA A 60 2.441 7.454 -11.040 1.00 0.00 H new ATOM 0 HB2 ALA A 60 2.585 9.201 -10.732 1.00 0.00 H new ATOM 0 HB3 ALA A 60 3.216 8.033 -9.547 1.00 0.00 H new ATOM 882 N ILE A 61 1.713 6.438 -8.037 1.00 0.00 N ATOM 883 CA ILE A 61 1.536 5.111 -7.379 1.00 0.00 C ATOM 884 C ILE A 61 0.149 5.049 -6.749 1.00 0.00 C ATOM 885 O ILE A 61 -0.516 4.033 -6.784 1.00 0.00 O ATOM 886 CB ILE A 61 2.588 4.919 -6.283 1.00 0.00 C ATOM 887 CG1 ILE A 61 3.898 5.584 -6.696 1.00 0.00 C ATOM 888 CG2 ILE A 61 2.830 3.429 -6.057 1.00 0.00 C ATOM 889 CD1 ILE A 61 4.004 6.931 -5.994 1.00 0.00 C ATOM 0 H ILE A 61 2.536 6.964 -7.743 1.00 0.00 H new ATOM 0 HA ILE A 61 1.649 4.325 -8.126 1.00 0.00 H new ATOM 0 HB ILE A 61 2.225 5.375 -5.362 1.00 0.00 H new ATOM 0 HG12 ILE A 61 4.744 4.951 -6.428 1.00 0.00 H new ATOM 0 HG13 ILE A 61 3.929 5.718 -7.777 1.00 0.00 H new ATOM 0 HG21 ILE A 61 3.579 3.296 -5.276 1.00 0.00 H new ATOM 0 HG22 ILE A 61 1.899 2.951 -5.751 1.00 0.00 H new ATOM 0 HG23 ILE A 61 3.185 2.974 -6.982 1.00 0.00 H new ATOM 0 HD11 ILE A 61 4.936 7.418 -6.280 1.00 0.00 H new ATOM 0 HD12 ILE A 61 3.162 7.560 -6.284 1.00 0.00 H new ATOM 0 HD13 ILE A 61 3.989 6.781 -4.914 1.00 0.00 H new ATOM 901 N ILE A 62 -0.292 6.128 -6.165 1.00 0.00 N ATOM 902 CA ILE A 62 -1.634 6.123 -5.529 1.00 0.00 C ATOM 903 C ILE A 62 -2.703 5.938 -6.610 1.00 0.00 C ATOM 904 O ILE A 62 -3.644 5.190 -6.442 1.00 0.00 O ATOM 905 CB ILE A 62 -1.855 7.445 -4.780 1.00 0.00 C ATOM 906 CG1 ILE A 62 -1.162 7.364 -3.415 1.00 0.00 C ATOM 907 CG2 ILE A 62 -3.357 7.691 -4.580 1.00 0.00 C ATOM 908 CD1 ILE A 62 -1.705 8.453 -2.484 1.00 0.00 C ATOM 0 H ILE A 62 0.218 7.009 -6.102 1.00 0.00 H new ATOM 0 HA ILE A 62 -1.702 5.302 -4.815 1.00 0.00 H new ATOM 0 HB ILE A 62 -1.438 8.267 -5.361 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -1.326 6.381 -2.973 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -0.085 7.483 -3.537 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -3.504 8.631 -4.048 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -3.850 7.743 -5.551 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -3.785 6.874 -3.999 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -1.206 8.387 -1.517 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -1.518 9.433 -2.923 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -2.778 8.315 -2.349 1.00 0.00 H new ATOM 920 N GLU A 63 -2.565 6.608 -7.721 1.00 0.00 N ATOM 921 CA GLU A 63 -3.573 6.463 -8.811 1.00 0.00 C ATOM 922 C GLU A 63 -3.848 4.976 -9.057 1.00 0.00 C ATOM 923 O GLU A 63 -4.881 4.602 -9.576 1.00 0.00 O ATOM 924 CB GLU A 63 -3.028 7.100 -10.091 1.00 0.00 C ATOM 925 CG GLU A 63 -4.192 7.541 -10.980 1.00 0.00 C ATOM 926 CD GLU A 63 -4.437 9.040 -10.795 1.00 0.00 C ATOM 927 OE1 GLU A 63 -5.191 9.390 -9.903 1.00 0.00 O ATOM 928 OE2 GLU A 63 -3.866 9.811 -11.549 1.00 0.00 O ATOM 0 H GLU A 63 -1.798 7.250 -7.922 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.499 6.960 -8.522 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -2.401 7.957 -9.844 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -2.399 6.387 -10.625 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -3.968 7.325 -12.025 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -5.091 6.981 -10.724 1.00 0.00 H new ATOM 935 N GLU A 64 -2.924 4.128 -8.697 1.00 0.00 N ATOM 936 CA GLU A 64 -3.116 2.665 -8.914 1.00 0.00 C ATOM 937 C GLU A 64 -4.514 2.230 -8.455 1.00 0.00 C ATOM 938 O GLU A 64 -5.263 1.643 -9.210 1.00 0.00 O ATOM 939 CB GLU A 64 -2.062 1.893 -8.121 1.00 0.00 C ATOM 940 CG GLU A 64 -1.751 0.577 -8.839 1.00 0.00 C ATOM 941 CD GLU A 64 -1.184 0.875 -10.228 1.00 0.00 C ATOM 942 OE1 GLU A 64 -0.241 1.644 -10.309 1.00 0.00 O ATOM 943 OE2 GLU A 64 -1.703 0.329 -11.187 1.00 0.00 O ATOM 0 H GLU A 64 -2.040 4.386 -8.260 1.00 0.00 H new ATOM 0 HA GLU A 64 -3.014 2.453 -9.978 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -1.155 2.490 -8.023 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -2.423 1.693 -7.112 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -1.035 -0.005 -8.259 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -2.656 -0.025 -8.925 1.00 0.00 H new ATOM 950 N VAL A 65 -4.868 2.492 -7.224 1.00 0.00 N ATOM 951 CA VAL A 65 -6.209 2.067 -6.738 1.00 0.00 C ATOM 952 C VAL A 65 -6.993 3.283 -6.247 1.00 0.00 C ATOM 953 O VAL A 65 -8.203 3.295 -6.310 1.00 0.00 O ATOM 954 CB VAL A 65 -6.040 1.076 -5.584 1.00 0.00 C ATOM 955 CG1 VAL A 65 -5.572 -0.274 -6.130 1.00 0.00 C ATOM 956 CG2 VAL A 65 -4.999 1.615 -4.600 1.00 0.00 C ATOM 0 H VAL A 65 -4.289 2.979 -6.540 1.00 0.00 H new ATOM 0 HA VAL A 65 -6.753 1.593 -7.555 1.00 0.00 H new ATOM 0 HB VAL A 65 -6.995 0.948 -5.074 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -5.452 -0.978 -5.306 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -6.312 -0.659 -6.832 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -4.618 -0.149 -6.642 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -4.877 0.911 -3.777 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -4.046 1.743 -5.113 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.332 2.576 -4.208 1.00 0.00 H new ATOM 966 N ASP A 66 -6.291 4.288 -5.760 1.00 0.00 N ATOM 967 CA ASP A 66 -6.930 5.545 -5.226 1.00 0.00 C ATOM 968 C ASP A 66 -8.457 5.462 -5.273 1.00 0.00 C ATOM 969 O ASP A 66 -9.110 6.175 -6.008 1.00 0.00 O ATOM 970 CB ASP A 66 -6.465 6.738 -6.065 1.00 0.00 C ATOM 971 CG ASP A 66 -7.004 6.602 -7.490 1.00 0.00 C ATOM 972 OD1 ASP A 66 -7.414 5.510 -7.845 1.00 0.00 O ATOM 973 OD2 ASP A 66 -6.998 7.594 -8.201 1.00 0.00 O ATOM 0 H ASP A 66 -5.272 4.289 -5.709 1.00 0.00 H new ATOM 0 HA ASP A 66 -6.628 5.666 -4.186 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -6.817 7.668 -5.619 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -5.376 6.783 -6.080 1.00 0.00 H new ATOM 978 N GLU A 67 -9.020 4.580 -4.493 1.00 0.00 N ATOM 979 CA GLU A 67 -10.504 4.416 -4.477 1.00 0.00 C ATOM 980 C GLU A 67 -11.187 5.785 -4.542 1.00 0.00 C ATOM 981 O GLU A 67 -11.393 6.334 -5.606 1.00 0.00 O ATOM 982 CB GLU A 67 -10.920 3.695 -3.191 1.00 0.00 C ATOM 983 CG GLU A 67 -10.673 2.193 -3.342 1.00 0.00 C ATOM 984 CD GLU A 67 -9.239 1.866 -2.921 1.00 0.00 C ATOM 985 OE1 GLU A 67 -8.822 2.353 -1.883 1.00 0.00 O ATOM 986 OE2 GLU A 67 -8.583 1.134 -3.644 1.00 0.00 O ATOM 0 H GLU A 67 -8.513 3.961 -3.861 1.00 0.00 H new ATOM 0 HA GLU A 67 -10.808 3.829 -5.343 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -10.354 4.084 -2.345 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -11.973 3.881 -2.982 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -11.380 1.634 -2.728 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -10.838 1.889 -4.376 1.00 0.00 H new ATOM 993 N ASP A 68 -11.550 6.339 -3.415 1.00 0.00 N ATOM 994 CA ASP A 68 -12.225 7.667 -3.424 1.00 0.00 C ATOM 995 C ASP A 68 -11.444 8.648 -2.548 1.00 0.00 C ATOM 996 O ASP A 68 -11.844 9.780 -2.362 1.00 0.00 O ATOM 997 CB ASP A 68 -13.648 7.517 -2.881 1.00 0.00 C ATOM 998 CG ASP A 68 -14.549 6.927 -3.967 1.00 0.00 C ATOM 999 OD1 ASP A 68 -14.207 7.064 -5.131 1.00 0.00 O ATOM 1000 OD2 ASP A 68 -15.565 6.348 -3.617 1.00 0.00 O ATOM 0 H ASP A 68 -11.408 5.929 -2.492 1.00 0.00 H new ATOM 0 HA ASP A 68 -12.262 8.048 -4.445 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -13.647 6.871 -2.003 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -14.031 8.486 -2.563 1.00 0.00 H new ATOM 1005 N GLY A 69 -10.330 8.228 -2.013 1.00 0.00 N ATOM 1006 CA GLY A 69 -9.524 9.143 -1.157 1.00 0.00 C ATOM 1007 C GLY A 69 -8.411 9.755 -2.004 1.00 0.00 C ATOM 1008 O GLY A 69 -7.303 9.926 -1.544 1.00 0.00 O ATOM 0 H GLY A 69 -9.944 7.291 -2.132 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -10.157 9.927 -0.742 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -9.100 8.596 -0.315 1.00 0.00 H new ATOM 1012 N SER A 70 -8.722 10.069 -3.242 1.00 0.00 N ATOM 1013 CA SER A 70 -7.729 10.670 -4.196 1.00 0.00 C ATOM 1014 C SER A 70 -6.549 11.316 -3.463 1.00 0.00 C ATOM 1015 O SER A 70 -6.508 12.515 -3.272 1.00 0.00 O ATOM 1016 CB SER A 70 -8.432 11.733 -5.040 1.00 0.00 C ATOM 1017 OG SER A 70 -7.457 12.590 -5.620 1.00 0.00 O ATOM 0 H SER A 70 -9.650 9.930 -3.642 1.00 0.00 H new ATOM 0 HA SER A 70 -7.337 9.869 -4.823 1.00 0.00 H new ATOM 0 HB2 SER A 70 -9.028 11.259 -5.820 1.00 0.00 H new ATOM 0 HB3 SER A 70 -9.119 12.310 -4.421 1.00 0.00 H new ATOM 0 HG SER A 70 -7.029 13.122 -4.917 1.00 0.00 H new ATOM 1023 N GLY A 71 -5.584 10.533 -3.061 1.00 0.00 N ATOM 1024 CA GLY A 71 -4.407 11.114 -2.352 1.00 0.00 C ATOM 1025 C GLY A 71 -4.018 10.243 -1.154 1.00 0.00 C ATOM 1026 O GLY A 71 -3.089 10.550 -0.435 1.00 0.00 O ATOM 0 H GLY A 71 -5.559 9.522 -3.192 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -3.565 11.195 -3.039 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -4.641 12.124 -2.014 1.00 0.00 H new ATOM 1030 N THR A 72 -4.714 9.163 -0.926 1.00 0.00 N ATOM 1031 CA THR A 72 -4.367 8.289 0.231 1.00 0.00 C ATOM 1032 C THR A 72 -4.892 6.874 -0.016 1.00 0.00 C ATOM 1033 O THR A 72 -5.695 6.642 -0.897 1.00 0.00 O ATOM 1034 CB THR A 72 -5.000 8.852 1.505 1.00 0.00 C ATOM 1035 OG1 THR A 72 -5.217 7.796 2.431 1.00 0.00 O ATOM 1036 CG2 THR A 72 -6.335 9.517 1.167 1.00 0.00 C ATOM 0 H THR A 72 -5.505 8.849 -1.488 1.00 0.00 H new ATOM 0 HA THR A 72 -3.284 8.257 0.346 1.00 0.00 H new ATOM 0 HB THR A 72 -4.331 9.591 1.945 1.00 0.00 H new ATOM 0 HG1 THR A 72 -4.355 7.470 2.763 1.00 0.00 H new ATOM 0 HG21 THR A 72 -6.783 9.917 2.077 1.00 0.00 H new ATOM 0 HG22 THR A 72 -6.168 10.328 0.458 1.00 0.00 H new ATOM 0 HG23 THR A 72 -7.007 8.781 0.725 1.00 0.00 H new ATOM 1044 N ILE A 73 -4.444 5.923 0.759 1.00 0.00 N ATOM 1045 CA ILE A 73 -4.915 4.521 0.573 1.00 0.00 C ATOM 1046 C ILE A 73 -5.011 3.835 1.939 1.00 0.00 C ATOM 1047 O ILE A 73 -4.641 4.396 2.951 1.00 0.00 O ATOM 1048 CB ILE A 73 -3.923 3.756 -0.311 1.00 0.00 C ATOM 1049 CG1 ILE A 73 -3.233 4.725 -1.276 1.00 0.00 C ATOM 1050 CG2 ILE A 73 -4.670 2.694 -1.115 1.00 0.00 C ATOM 1051 CD1 ILE A 73 -2.084 5.432 -0.557 1.00 0.00 C ATOM 0 H ILE A 73 -3.771 6.057 1.514 1.00 0.00 H new ATOM 0 HA ILE A 73 -5.894 4.528 0.094 1.00 0.00 H new ATOM 0 HB ILE A 73 -3.174 3.280 0.322 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -2.855 4.183 -2.143 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -3.950 5.458 -1.646 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -3.965 2.150 -1.743 1.00 0.00 H new ATOM 0 HG22 ILE A 73 -5.159 1.999 -0.433 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -5.420 3.174 -1.743 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -1.594 6.121 -1.245 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -2.475 5.987 0.296 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -1.363 4.693 -0.209 1.00 0.00 H new ATOM 1063 N ASP A 74 -5.500 2.626 1.977 1.00 0.00 N ATOM 1064 CA ASP A 74 -5.613 1.909 3.280 1.00 0.00 C ATOM 1065 C ASP A 74 -4.513 0.849 3.372 1.00 0.00 C ATOM 1066 O ASP A 74 -3.715 0.691 2.470 1.00 0.00 O ATOM 1067 CB ASP A 74 -6.983 1.232 3.377 1.00 0.00 C ATOM 1068 CG ASP A 74 -7.785 1.866 4.515 1.00 0.00 C ATOM 1069 OD1 ASP A 74 -7.484 1.573 5.661 1.00 0.00 O ATOM 1070 OD2 ASP A 74 -8.686 2.635 4.223 1.00 0.00 O ATOM 0 H ASP A 74 -5.826 2.104 1.164 1.00 0.00 H new ATOM 0 HA ASP A 74 -5.504 2.622 4.097 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -7.521 1.339 2.435 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -6.861 0.164 3.555 1.00 0.00 H new ATOM 1075 N PHE A 75 -4.464 0.119 4.453 1.00 0.00 N ATOM 1076 CA PHE A 75 -3.411 -0.928 4.590 1.00 0.00 C ATOM 1077 C PHE A 75 -3.786 -2.132 3.718 1.00 0.00 C ATOM 1078 O PHE A 75 -2.959 -2.964 3.400 1.00 0.00 O ATOM 1079 CB PHE A 75 -3.278 -1.329 6.076 1.00 0.00 C ATOM 1080 CG PHE A 75 -3.970 -2.648 6.356 1.00 0.00 C ATOM 1081 CD1 PHE A 75 -5.348 -2.777 6.146 1.00 0.00 C ATOM 1082 CD2 PHE A 75 -3.228 -3.741 6.825 1.00 0.00 C ATOM 1083 CE1 PHE A 75 -5.983 -3.997 6.405 1.00 0.00 C ATOM 1084 CE2 PHE A 75 -3.865 -4.960 7.085 1.00 0.00 C ATOM 1085 CZ PHE A 75 -5.242 -5.088 6.874 1.00 0.00 C ATOM 0 H PHE A 75 -5.104 0.201 5.243 1.00 0.00 H new ATOM 0 HA PHE A 75 -2.447 -0.546 4.254 1.00 0.00 H new ATOM 0 HB2 PHE A 75 -2.223 -1.406 6.341 1.00 0.00 H new ATOM 0 HB3 PHE A 75 -3.708 -0.550 6.705 1.00 0.00 H new ATOM 0 HD1 PHE A 75 -5.921 -1.936 5.784 1.00 0.00 H new ATOM 0 HD2 PHE A 75 -2.165 -3.643 6.986 1.00 0.00 H new ATOM 0 HE1 PHE A 75 -7.046 -4.097 6.243 1.00 0.00 H new ATOM 0 HE2 PHE A 75 -3.294 -5.801 7.448 1.00 0.00 H new ATOM 0 HZ PHE A 75 -5.733 -6.029 7.073 1.00 0.00 H new ATOM 1095 N GLU A 76 -5.029 -2.228 3.331 1.00 0.00 N ATOM 1096 CA GLU A 76 -5.461 -3.372 2.481 1.00 0.00 C ATOM 1097 C GLU A 76 -4.990 -3.144 1.043 1.00 0.00 C ATOM 1098 O GLU A 76 -4.261 -3.941 0.485 1.00 0.00 O ATOM 1099 CB GLU A 76 -6.988 -3.478 2.507 1.00 0.00 C ATOM 1100 CG GLU A 76 -7.396 -4.872 2.986 1.00 0.00 C ATOM 1101 CD GLU A 76 -8.807 -4.816 3.575 1.00 0.00 C ATOM 1102 OE1 GLU A 76 -9.520 -3.878 3.262 1.00 0.00 O ATOM 1103 OE2 GLU A 76 -9.149 -5.712 4.328 1.00 0.00 O ATOM 0 H GLU A 76 -5.764 -1.562 3.568 1.00 0.00 H new ATOM 0 HA GLU A 76 -5.026 -4.295 2.864 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -7.404 -2.718 3.169 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -7.393 -3.291 1.512 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -7.365 -5.577 2.155 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -6.691 -5.231 3.736 1.00 0.00 H new ATOM 1110 N GLU A 77 -5.396 -2.061 0.439 1.00 0.00 N ATOM 1111 CA GLU A 77 -4.965 -1.783 -0.959 1.00 0.00 C ATOM 1112 C GLU A 77 -3.446 -1.620 -0.997 1.00 0.00 C ATOM 1113 O GLU A 77 -2.784 -2.072 -1.909 1.00 0.00 O ATOM 1114 CB GLU A 77 -5.628 -0.494 -1.453 1.00 0.00 C ATOM 1115 CG GLU A 77 -6.910 -0.839 -2.213 1.00 0.00 C ATOM 1116 CD GLU A 77 -8.111 -0.703 -1.275 1.00 0.00 C ATOM 1117 OE1 GLU A 77 -7.966 -0.065 -0.247 1.00 0.00 O ATOM 1118 OE2 GLU A 77 -9.156 -1.241 -1.603 1.00 0.00 O ATOM 0 H GLU A 77 -6.007 -1.357 0.853 1.00 0.00 H new ATOM 0 HA GLU A 77 -5.261 -2.612 -1.602 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -5.857 0.157 -0.609 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -4.944 0.054 -2.101 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -7.027 -0.176 -3.070 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -6.852 -1.855 -2.602 1.00 0.00 H new ATOM 1125 N PHE A 78 -2.888 -0.976 -0.009 1.00 0.00 N ATOM 1126 CA PHE A 78 -1.413 -0.778 0.022 1.00 0.00 C ATOM 1127 C PHE A 78 -0.711 -2.140 0.023 1.00 0.00 C ATOM 1128 O PHE A 78 0.441 -2.255 -0.347 1.00 0.00 O ATOM 1129 CB PHE A 78 -1.034 -0.008 1.288 1.00 0.00 C ATOM 1130 CG PHE A 78 0.413 0.413 1.211 1.00 0.00 C ATOM 1131 CD1 PHE A 78 0.877 1.122 0.096 1.00 0.00 C ATOM 1132 CD2 PHE A 78 1.292 0.095 2.254 1.00 0.00 C ATOM 1133 CE1 PHE A 78 2.219 1.513 0.024 1.00 0.00 C ATOM 1134 CE2 PHE A 78 2.635 0.486 2.181 1.00 0.00 C ATOM 1135 CZ PHE A 78 3.098 1.195 1.066 1.00 0.00 C ATOM 0 H PHE A 78 -3.394 -0.577 0.782 1.00 0.00 H new ATOM 0 HA PHE A 78 -1.103 -0.213 -0.857 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -1.673 0.868 1.398 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -1.195 -0.632 2.167 1.00 0.00 H new ATOM 0 HD1 PHE A 78 0.199 1.367 -0.708 1.00 0.00 H new ATOM 0 HD2 PHE A 78 0.934 -0.451 3.114 1.00 0.00 H new ATOM 0 HE1 PHE A 78 2.576 2.060 -0.836 1.00 0.00 H new ATOM 0 HE2 PHE A 78 3.313 0.241 2.985 1.00 0.00 H new ATOM 0 HZ PHE A 78 4.134 1.497 1.010 1.00 0.00 H new ATOM 1145 N LEU A 79 -1.394 -3.172 0.439 1.00 0.00 N ATOM 1146 CA LEU A 79 -0.762 -4.523 0.465 1.00 0.00 C ATOM 1147 C LEU A 79 -1.002 -5.230 -0.871 1.00 0.00 C ATOM 1148 O LEU A 79 -0.264 -6.115 -1.257 1.00 0.00 O ATOM 1149 CB LEU A 79 -1.378 -5.353 1.596 1.00 0.00 C ATOM 1150 CG LEU A 79 -0.463 -5.308 2.821 1.00 0.00 C ATOM 1151 CD1 LEU A 79 -1.309 -5.337 4.095 1.00 0.00 C ATOM 1152 CD2 LEU A 79 0.471 -6.521 2.803 1.00 0.00 C ATOM 0 H LEU A 79 -2.361 -3.139 0.762 1.00 0.00 H new ATOM 0 HA LEU A 79 0.310 -4.416 0.631 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -2.364 -4.964 1.851 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -1.517 -6.384 1.270 1.00 0.00 H new ATOM 0 HG LEU A 79 0.127 -4.392 2.799 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -0.655 -5.305 4.967 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -1.975 -4.474 4.109 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -1.900 -6.252 4.118 1.00 0.00 H new ATOM 0 HD21 LEU A 79 1.124 -6.491 3.675 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -0.121 -7.436 2.824 1.00 0.00 H new ATOM 0 HD23 LEU A 79 1.076 -6.501 1.896 1.00 0.00 H new ATOM 1164 N VAL A 80 -2.028 -4.847 -1.582 1.00 0.00 N ATOM 1165 CA VAL A 80 -2.310 -5.499 -2.892 1.00 0.00 C ATOM 1166 C VAL A 80 -1.111 -5.313 -3.823 1.00 0.00 C ATOM 1167 O VAL A 80 -0.566 -6.263 -4.347 1.00 0.00 O ATOM 1168 CB VAL A 80 -3.549 -4.859 -3.523 1.00 0.00 C ATOM 1169 CG1 VAL A 80 -3.799 -5.478 -4.899 1.00 0.00 C ATOM 1170 CG2 VAL A 80 -4.763 -5.106 -2.625 1.00 0.00 C ATOM 0 H VAL A 80 -2.682 -4.112 -1.313 1.00 0.00 H new ATOM 0 HA VAL A 80 -2.488 -6.563 -2.737 1.00 0.00 H new ATOM 0 HB VAL A 80 -3.388 -3.786 -3.631 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -4.681 -5.022 -5.348 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -2.934 -5.303 -5.539 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -3.960 -6.551 -4.792 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -5.646 -4.651 -3.073 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -4.923 -6.179 -2.517 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -4.586 -4.665 -1.644 1.00 0.00 H new ATOM 1180 N MET A 81 -0.694 -4.094 -4.030 1.00 0.00 N ATOM 1181 CA MET A 81 0.476 -3.850 -4.927 1.00 0.00 C ATOM 1182 C MET A 81 1.592 -4.826 -4.569 1.00 0.00 C ATOM 1183 O MET A 81 2.123 -5.518 -5.413 1.00 0.00 O ATOM 1184 CB MET A 81 1.005 -2.420 -4.753 1.00 0.00 C ATOM 1185 CG MET A 81 -0.136 -1.473 -4.389 1.00 0.00 C ATOM 1186 SD MET A 81 0.422 0.238 -4.566 1.00 0.00 S ATOM 1187 CE MET A 81 1.446 0.291 -3.075 1.00 0.00 C ATOM 0 H MET A 81 -1.110 -3.258 -3.619 1.00 0.00 H new ATOM 0 HA MET A 81 0.156 -3.990 -5.960 1.00 0.00 H new ATOM 0 HB2 MET A 81 1.767 -2.399 -3.973 1.00 0.00 H new ATOM 0 HB3 MET A 81 1.483 -2.087 -5.674 1.00 0.00 H new ATOM 0 HG2 MET A 81 -0.995 -1.656 -5.035 1.00 0.00 H new ATOM 0 HG3 MET A 81 -0.463 -1.656 -3.365 1.00 0.00 H new ATOM 0 HE1 MET A 81 1.520 1.319 -2.721 1.00 0.00 H new ATOM 0 HE2 MET A 81 0.993 -0.328 -2.301 1.00 0.00 H new ATOM 0 HE3 MET A 81 2.443 -0.086 -3.304 1.00 0.00 H new ATOM 1197 N MET A 82 1.956 -4.877 -3.318 1.00 0.00 N ATOM 1198 CA MET A 82 3.044 -5.797 -2.895 1.00 0.00 C ATOM 1199 C MET A 82 2.859 -7.156 -3.573 1.00 0.00 C ATOM 1200 O MET A 82 3.684 -7.590 -4.351 1.00 0.00 O ATOM 1201 CB MET A 82 3.005 -5.971 -1.376 1.00 0.00 C ATOM 1202 CG MET A 82 3.847 -4.877 -0.717 1.00 0.00 C ATOM 1203 SD MET A 82 5.571 -5.417 -0.626 1.00 0.00 S ATOM 1204 CE MET A 82 6.249 -4.209 -1.790 1.00 0.00 C ATOM 0 H MET A 82 1.545 -4.319 -2.570 1.00 0.00 H new ATOM 0 HA MET A 82 4.007 -5.377 -3.186 1.00 0.00 H new ATOM 0 HB2 MET A 82 1.976 -5.918 -1.019 1.00 0.00 H new ATOM 0 HB3 MET A 82 3.387 -6.954 -1.102 1.00 0.00 H new ATOM 0 HG2 MET A 82 3.774 -3.952 -1.289 1.00 0.00 H new ATOM 0 HG3 MET A 82 3.468 -4.664 0.283 1.00 0.00 H new ATOM 0 HE1 MET A 82 7.305 -4.048 -1.574 1.00 0.00 H new ATOM 0 HE2 MET A 82 6.140 -4.584 -2.808 1.00 0.00 H new ATOM 0 HE3 MET A 82 5.711 -3.266 -1.691 1.00 0.00 H new ATOM 1214 N VAL A 83 1.780 -7.831 -3.285 1.00 0.00 N ATOM 1215 CA VAL A 83 1.545 -9.160 -3.916 1.00 0.00 C ATOM 1216 C VAL A 83 1.799 -9.056 -5.421 1.00 0.00 C ATOM 1217 O VAL A 83 2.606 -9.775 -5.975 1.00 0.00 O ATOM 1218 CB VAL A 83 0.098 -9.591 -3.670 1.00 0.00 C ATOM 1219 CG1 VAL A 83 -0.116 -11.004 -4.216 1.00 0.00 C ATOM 1220 CG2 VAL A 83 -0.188 -9.578 -2.168 1.00 0.00 C ATOM 0 H VAL A 83 1.052 -7.520 -2.641 1.00 0.00 H new ATOM 0 HA VAL A 83 2.221 -9.897 -3.482 1.00 0.00 H new ATOM 0 HB VAL A 83 -0.577 -8.901 -4.176 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -1.147 -11.310 -4.040 1.00 0.00 H new ATOM 0 HG12 VAL A 83 0.088 -11.015 -5.287 1.00 0.00 H new ATOM 0 HG13 VAL A 83 0.559 -11.695 -3.711 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -1.219 -9.885 -1.991 1.00 0.00 H new ATOM 0 HG22 VAL A 83 0.488 -10.268 -1.663 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -0.037 -8.572 -1.778 1.00 0.00 H new ATOM 1230 N ARG A 84 1.117 -8.164 -6.085 1.00 0.00 N ATOM 1231 CA ARG A 84 1.319 -8.010 -7.553 1.00 0.00 C ATOM 1232 C ARG A 84 2.753 -7.552 -7.827 1.00 0.00 C ATOM 1233 O ARG A 84 3.632 -8.351 -8.079 1.00 0.00 O ATOM 1234 CB ARG A 84 0.337 -6.969 -8.095 1.00 0.00 C ATOM 1235 CG ARG A 84 -0.828 -7.679 -8.786 1.00 0.00 C ATOM 1236 CD ARG A 84 -2.021 -6.726 -8.885 1.00 0.00 C ATOM 1237 NE ARG A 84 -1.880 -5.883 -10.106 1.00 0.00 N ATOM 1238 CZ ARG A 84 -2.942 -5.453 -10.731 1.00 0.00 C ATOM 1239 NH1 ARG A 84 -3.622 -6.264 -11.493 1.00 0.00 N ATOM 1240 NH2 ARG A 84 -3.322 -4.213 -10.593 1.00 0.00 N ATOM 0 H ARG A 84 0.428 -7.534 -5.674 1.00 0.00 H new ATOM 0 HA ARG A 84 1.145 -8.966 -8.046 1.00 0.00 H new ATOM 0 HB2 ARG A 84 -0.034 -6.345 -7.282 1.00 0.00 H new ATOM 0 HB3 ARG A 84 0.843 -6.308 -8.799 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -0.528 -8.008 -9.781 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -1.107 -8.571 -8.226 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -2.951 -7.293 -8.926 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -2.071 -6.095 -7.998 1.00 0.00 H new ATOM 0 HE ARG A 84 -0.952 -5.642 -10.454 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -3.324 -7.234 -11.600 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -4.452 -5.929 -11.982 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -2.789 -3.580 -9.997 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -4.152 -3.877 -11.081 1.00 0.00 H new ATOM 1254 N GLN A 85 2.996 -6.270 -7.780 1.00 0.00 N ATOM 1255 CA GLN A 85 4.374 -5.764 -8.037 1.00 0.00 C ATOM 1256 C GLN A 85 5.269 -6.088 -6.840 1.00 0.00 C ATOM 1257 O GLN A 85 5.324 -5.350 -5.876 1.00 0.00 O ATOM 1258 CB GLN A 85 4.332 -4.249 -8.248 1.00 0.00 C ATOM 1259 CG GLN A 85 5.343 -3.858 -9.328 1.00 0.00 C ATOM 1260 CD GLN A 85 4.693 -2.877 -10.305 1.00 0.00 C ATOM 1261 OE1 GLN A 85 3.495 -2.672 -10.271 1.00 0.00 O ATOM 1262 NE2 GLN A 85 5.436 -2.258 -11.179 1.00 0.00 N ATOM 0 H GLN A 85 2.301 -5.552 -7.575 1.00 0.00 H new ATOM 0 HA GLN A 85 4.775 -6.243 -8.930 1.00 0.00 H new ATOM 0 HB2 GLN A 85 3.330 -3.940 -8.544 1.00 0.00 H new ATOM 0 HB3 GLN A 85 4.562 -3.734 -7.315 1.00 0.00 H new ATOM 0 HG2 GLN A 85 6.222 -3.404 -8.871 1.00 0.00 H new ATOM 0 HG3 GLN A 85 5.684 -4.746 -9.861 1.00 0.00 H new ATOM 0 HE21 GLN A 85 6.441 -2.430 -11.207 1.00 0.00 H new ATOM 0 HE22 GLN A 85 5.012 -1.601 -11.835 1.00 0.00 H new