USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 270 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 10 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 14 HIS : no HE2:sc= -10.7! C(o=-11!,f=-9.5!) USER MOD Single : A 1 ASP N :NH3+ -161:sc= 0.0137 (180deg=-0.231) USER MOD Single : A 6 HIS : no HD1:sc= -2.97! C(o=-3!,f=-2.8!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= -1.79! C(o=-1.8!,f=-4.2!) USER MOD Single : A 15 GLN : amide:sc= -5.4! C(o=-5.4!,f=-12!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 124:sc= 0.878 USER MOD Single : A 27 ASN : amide:sc= -3.12! C(o=-3.1!,f=-2.9!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl -164:sc= -0.0419 (180deg=-0.0589) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -27.037 -0.435 -4.525 1.00 0.00 N ATOM 2 CA ASP A 1 -25.976 0.469 -4.118 1.00 0.00 C ATOM 3 C ASP A 1 -26.367 1.905 -4.476 1.00 0.00 C ATOM 4 O ASP A 1 -27.489 2.155 -4.914 1.00 0.00 O ATOM 5 CB ASP A 1 -24.666 0.141 -4.839 1.00 0.00 C ATOM 6 CG ASP A 1 -24.474 -1.334 -5.191 1.00 0.00 C ATOM 7 OD1 ASP A 1 -24.143 -2.101 -4.262 1.00 0.00 O ATOM 8 OD2 ASP A 1 -24.664 -1.662 -6.383 1.00 0.00 O ATOM 0 H1 ASP A 1 -26.940 -1.336 -4.015 1.00 0.00 H new ATOM 0 H2 ASP A 1 -27.960 -0.010 -4.303 1.00 0.00 H new ATOM 0 H3 ASP A 1 -26.973 -0.607 -5.549 1.00 0.00 H new ATOM 0 HA ASP A 1 -25.834 0.358 -3.043 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -24.617 0.727 -5.757 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -23.834 0.461 -4.212 1.00 0.00 H new ATOM 12 N ALA A 2 -25.419 2.809 -4.279 1.00 0.00 N ATOM 13 CA ALA A 2 -25.651 4.212 -4.576 1.00 0.00 C ATOM 14 C ALA A 2 -24.841 4.608 -5.812 1.00 0.00 C ATOM 15 O ALA A 2 -24.782 3.858 -6.786 1.00 0.00 O ATOM 16 CB ALA A 2 -25.297 5.060 -3.351 1.00 0.00 C ATOM 0 H ALA A 2 -24.489 2.597 -3.917 1.00 0.00 H new ATOM 0 HA ALA A 2 -26.703 4.387 -4.801 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -25.471 6.113 -3.574 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -25.920 4.760 -2.508 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -24.247 4.912 -3.097 1.00 0.00 H new ATOM 22 N GLU A 3 -24.237 5.784 -5.732 1.00 0.00 N ATOM 23 CA GLU A 3 -23.432 6.288 -6.832 1.00 0.00 C ATOM 24 C GLU A 3 -21.989 6.510 -6.376 1.00 0.00 C ATOM 25 O GLU A 3 -21.052 6.311 -7.149 1.00 0.00 O ATOM 26 CB GLU A 3 -24.030 7.576 -7.404 1.00 0.00 C ATOM 27 CG GLU A 3 -24.542 7.356 -8.829 1.00 0.00 C ATOM 28 CD GLU A 3 -23.455 6.738 -9.712 1.00 0.00 C ATOM 29 OE1 GLU A 3 -22.289 7.161 -9.558 1.00 0.00 O ATOM 30 OE2 GLU A 3 -23.816 5.858 -10.522 1.00 0.00 O ATOM 0 H GLU A 3 -24.289 6.403 -4.923 1.00 0.00 H new ATOM 0 HA GLU A 3 -23.431 5.542 -7.627 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -24.848 7.915 -6.768 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -23.276 8.364 -7.402 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -25.415 6.703 -8.809 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -24.865 8.306 -9.254 1.00 0.00 H new ATOM 35 N PHE A 4 -21.853 6.919 -5.124 1.00 0.00 N ATOM 36 CA PHE A 4 -20.540 7.169 -4.556 1.00 0.00 C ATOM 37 C PHE A 4 -20.575 7.072 -3.029 1.00 0.00 C ATOM 38 O PHE A 4 -19.680 6.487 -2.421 1.00 0.00 O ATOM 39 CB PHE A 4 -20.143 8.592 -4.956 1.00 0.00 C ATOM 40 CG PHE A 4 -20.322 8.892 -6.445 1.00 0.00 C ATOM 41 CD1 PHE A 4 -19.421 8.418 -7.348 1.00 0.00 C ATOM 42 CD2 PHE A 4 -21.382 9.633 -6.866 1.00 0.00 C ATOM 43 CE1 PHE A 4 -19.587 8.698 -8.730 1.00 0.00 C ATOM 44 CE2 PHE A 4 -21.547 9.912 -8.250 1.00 0.00 C ATOM 45 CZ PHE A 4 -20.647 9.438 -9.151 1.00 0.00 C ATOM 0 H PHE A 4 -22.632 7.084 -4.486 1.00 0.00 H new ATOM 0 HA PHE A 4 -19.829 6.429 -4.924 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -20.738 9.300 -4.379 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -19.100 8.757 -4.685 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -18.580 7.829 -7.013 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -22.097 10.009 -6.150 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -18.871 8.323 -9.447 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -22.388 10.501 -8.586 1.00 0.00 H new ATOM 0 HZ PHE A 4 -20.774 9.649 -10.203 1.00 0.00 H new ATOM 54 N ARG A 5 -21.617 7.655 -2.454 1.00 0.00 N ATOM 55 CA ARG A 5 -21.781 7.641 -1.011 1.00 0.00 C ATOM 56 C ARG A 5 -21.706 6.208 -0.482 1.00 0.00 C ATOM 57 O ARG A 5 -21.448 5.992 0.700 1.00 0.00 O ATOM 58 CB ARG A 5 -23.119 8.261 -0.602 1.00 0.00 C ATOM 59 CG ARG A 5 -22.908 9.595 0.116 1.00 0.00 C ATOM 60 CD ARG A 5 -22.214 9.391 1.463 1.00 0.00 C ATOM 61 NE ARG A 5 -23.223 9.218 2.531 1.00 0.00 N ATOM 62 CZ ARG A 5 -23.725 8.032 2.906 1.00 0.00 C ATOM 63 NH1 ARG A 5 -23.313 6.910 2.302 1.00 0.00 N ATOM 64 NH2 ARG A 5 -24.638 7.971 3.886 1.00 0.00 N ATOM 0 H ARG A 5 -22.356 8.140 -2.962 1.00 0.00 H new ATOM 0 HA ARG A 5 -20.974 8.233 -0.580 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -23.739 8.414 -1.486 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -23.658 7.574 0.050 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -22.309 10.257 -0.509 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -23.869 10.085 0.269 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -21.566 8.516 1.419 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -21.578 10.248 1.687 1.00 0.00 H new ATOM 0 HE ARG A 5 -23.558 10.053 3.012 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -22.618 6.958 1.557 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -23.694 6.008 2.587 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -24.950 8.826 4.346 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -25.020 7.069 4.172 1.00 0.00 H new ATOM 75 N HIS A 6 -21.938 5.266 -1.383 1.00 0.00 N ATOM 76 CA HIS A 6 -21.901 3.859 -1.022 1.00 0.00 C ATOM 77 C HIS A 6 -20.471 3.461 -0.650 1.00 0.00 C ATOM 78 O HIS A 6 -20.147 3.329 0.529 1.00 0.00 O ATOM 79 CB HIS A 6 -22.484 2.995 -2.142 1.00 0.00 C ATOM 80 CG HIS A 6 -23.354 1.861 -1.653 1.00 0.00 C ATOM 81 ND1 HIS A 6 -24.465 2.059 -0.851 1.00 0.00 N ATOM 82 CD2 HIS A 6 -23.266 0.516 -1.863 1.00 0.00 C ATOM 83 CE1 HIS A 6 -25.010 0.880 -0.595 1.00 0.00 C ATOM 84 NE2 HIS A 6 -24.266 -0.076 -1.222 1.00 0.00 N ATOM 0 H HIS A 6 -22.153 5.449 -2.363 1.00 0.00 H new ATOM 0 HA HIS A 6 -22.528 3.689 -0.147 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -23.070 3.628 -2.808 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -21.666 2.583 -2.733 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -22.510 0.017 -2.451 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -25.890 0.705 0.006 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -24.448 -1.079 -1.202 1.00 0.00 H new ATOM 92 N ASP A 7 -19.656 3.281 -1.679 1.00 0.00 N ATOM 93 CA ASP A 7 -18.269 2.901 -1.475 1.00 0.00 C ATOM 94 C ASP A 7 -17.414 3.484 -2.603 1.00 0.00 C ATOM 95 O ASP A 7 -16.289 3.925 -2.371 1.00 0.00 O ATOM 96 CB ASP A 7 -18.104 1.380 -1.495 1.00 0.00 C ATOM 97 CG ASP A 7 -18.684 0.651 -0.281 1.00 0.00 C ATOM 98 OD1 ASP A 7 -18.302 1.034 0.846 1.00 0.00 O ATOM 99 OD2 ASP A 7 -19.497 -0.271 -0.508 1.00 0.00 O ATOM 0 H ASP A 7 -19.929 3.391 -2.655 1.00 0.00 H new ATOM 0 HA ASP A 7 -17.954 3.284 -0.504 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -18.579 0.990 -2.395 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -17.042 1.146 -1.568 1.00 0.00 H new ATOM 103 N SER A 8 -17.980 3.465 -3.801 1.00 0.00 N ATOM 104 CA SER A 8 -17.284 3.984 -4.966 1.00 0.00 C ATOM 105 C SER A 8 -16.728 5.378 -4.664 1.00 0.00 C ATOM 106 O SER A 8 -15.603 5.697 -5.047 1.00 0.00 O ATOM 107 CB SER A 8 -18.209 4.035 -6.183 1.00 0.00 C ATOM 108 OG SER A 8 -17.642 4.788 -7.253 1.00 0.00 O ATOM 0 H SER A 8 -18.913 3.098 -3.990 1.00 0.00 H new ATOM 0 HA SER A 8 -16.458 3.312 -5.199 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.417 3.021 -6.524 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.163 4.476 -5.895 1.00 0.00 H new ATOM 0 HG SER A 8 -18.262 4.796 -8.012 1.00 0.00 H new ATOM 113 N GLY A 9 -17.541 6.170 -3.981 1.00 0.00 N ATOM 114 CA GLY A 9 -17.144 7.521 -3.624 1.00 0.00 C ATOM 115 C GLY A 9 -15.724 7.543 -3.056 1.00 0.00 C ATOM 116 O GLY A 9 -15.067 8.583 -3.060 1.00 0.00 O ATOM 0 H GLY A 9 -18.473 5.902 -3.665 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.198 8.164 -4.503 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -17.840 7.926 -2.889 1.00 0.00 H new ATOM 120 N TYR A 10 -15.291 6.383 -2.583 1.00 0.00 N ATOM 121 CA TYR A 10 -13.960 6.257 -2.014 1.00 0.00 C ATOM 122 C TYR A 10 -12.989 5.642 -3.023 1.00 0.00 C ATOM 123 O TYR A 10 -12.011 6.276 -3.415 1.00 0.00 O ATOM 124 CB TYR A 10 -14.101 5.313 -0.817 1.00 0.00 C ATOM 125 CG TYR A 10 -13.089 4.165 -0.809 1.00 0.00 C ATOM 126 CD1 TYR A 10 -11.821 4.367 -0.305 1.00 0.00 C ATOM 127 CD2 TYR A 10 -13.446 2.928 -1.306 1.00 0.00 C ATOM 128 CE1 TYR A 10 -10.869 3.287 -0.296 1.00 0.00 C ATOM 129 CE2 TYR A 10 -12.495 1.848 -1.298 1.00 0.00 C ATOM 130 CZ TYR A 10 -11.252 2.080 -0.793 1.00 0.00 C ATOM 131 OH TYR A 10 -10.354 1.060 -0.786 1.00 0.00 O ATOM 0 H TYR A 10 -15.838 5.522 -2.582 1.00 0.00 H new ATOM 0 HA TYR A 10 -13.569 7.234 -1.731 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.990 5.889 0.102 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -15.108 4.896 -0.812 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -11.542 5.336 0.083 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.439 2.771 -1.701 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.873 3.432 0.096 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.761 0.875 -1.684 1.00 0.00 H new ATOM 0 HH TYR A 10 -10.767 0.258 -1.170 1.00 0.00 H new ATOM 140 N GLU A 11 -13.292 4.413 -3.415 1.00 0.00 N ATOM 141 CA GLU A 11 -12.458 3.705 -4.370 1.00 0.00 C ATOM 142 C GLU A 11 -12.073 4.629 -5.527 1.00 0.00 C ATOM 143 O GLU A 11 -10.901 4.961 -5.698 1.00 0.00 O ATOM 144 CB GLU A 11 -13.161 2.446 -4.884 1.00 0.00 C ATOM 145 CG GLU A 11 -12.145 1.407 -5.359 1.00 0.00 C ATOM 146 CD GLU A 11 -12.757 0.004 -5.365 1.00 0.00 C ATOM 147 OE1 GLU A 11 -13.565 -0.259 -6.282 1.00 0.00 O ATOM 148 OE2 GLU A 11 -12.402 -0.774 -4.453 1.00 0.00 O ATOM 0 H GLU A 11 -14.104 3.890 -3.088 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.546 3.391 -3.863 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.778 2.021 -4.093 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.830 2.708 -5.704 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -11.801 1.662 -6.361 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.271 1.424 -4.708 1.00 0.00 H new ATOM 153 N VAL A 12 -13.083 5.019 -6.291 1.00 0.00 N ATOM 154 CA VAL A 12 -12.865 5.898 -7.427 1.00 0.00 C ATOM 155 C VAL A 12 -12.097 7.139 -6.965 1.00 0.00 C ATOM 156 O VAL A 12 -11.477 7.827 -7.775 1.00 0.00 O ATOM 157 CB VAL A 12 -14.201 6.237 -8.092 1.00 0.00 C ATOM 158 CG1 VAL A 12 -15.072 7.092 -7.170 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.984 6.927 -9.439 1.00 0.00 C ATOM 0 H VAL A 12 -14.054 4.742 -6.146 1.00 0.00 H new ATOM 0 HA VAL A 12 -12.258 5.400 -8.183 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.729 5.302 -8.277 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -16.015 7.318 -7.667 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -15.270 6.546 -6.247 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -14.552 8.021 -6.937 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.949 7.157 -9.890 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -13.425 7.850 -9.289 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -13.423 6.266 -10.100 1.00 0.00 H new ATOM 169 N HIS A 13 -12.165 7.389 -5.666 1.00 0.00 N ATOM 170 CA HIS A 13 -11.483 8.535 -5.087 1.00 0.00 C ATOM 171 C HIS A 13 -10.044 8.153 -4.735 1.00 0.00 C ATOM 172 O HIS A 13 -9.099 8.654 -5.341 1.00 0.00 O ATOM 173 CB HIS A 13 -12.262 9.081 -3.889 1.00 0.00 C ATOM 174 CG HIS A 13 -12.980 10.380 -4.163 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.023 10.841 -3.379 1.00 0.00 N ATOM 176 CD2 HIS A 13 -12.794 11.311 -5.142 1.00 0.00 C ATOM 177 CE1 HIS A 13 -14.439 11.998 -3.873 1.00 0.00 C ATOM 178 NE2 HIS A 13 -13.677 12.288 -4.967 1.00 0.00 N ATOM 0 H HIS A 13 -12.682 6.818 -4.997 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.438 9.343 -5.817 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -12.991 8.335 -3.572 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -11.573 9.227 -3.057 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -14.407 10.370 -2.560 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.054 11.262 -5.927 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.241 12.605 -3.479 1.00 0.00 H new ATOM 186 N HIS A 14 -9.924 7.267 -3.756 1.00 0.00 N ATOM 187 CA HIS A 14 -8.616 6.811 -3.316 1.00 0.00 C ATOM 188 C HIS A 14 -7.596 7.021 -4.437 1.00 0.00 C ATOM 189 O HIS A 14 -6.557 7.645 -4.227 1.00 0.00 O ATOM 190 CB HIS A 14 -8.680 5.361 -2.836 1.00 0.00 C ATOM 191 CG HIS A 14 -7.856 5.086 -1.600 1.00 0.00 C ATOM 192 ND1 HIS A 14 -7.891 3.876 -0.929 1.00 0.00 N ATOM 193 CD2 HIS A 14 -6.978 5.878 -0.921 1.00 0.00 C ATOM 194 CE1 HIS A 14 -7.066 3.947 0.105 1.00 0.00 C ATOM 195 NE2 HIS A 14 -6.501 5.188 0.108 1.00 0.00 N ATOM 0 H HIS A 14 -10.711 6.853 -3.256 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.289 7.401 -2.460 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.719 5.102 -2.633 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -8.340 4.708 -3.640 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -8.456 3.067 -1.187 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.715 6.894 -1.177 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.875 3.160 0.820 1.00 0.00 H new ATOM 203 N GLN A 15 -7.928 6.487 -5.603 1.00 0.00 N ATOM 204 CA GLN A 15 -7.053 6.607 -6.758 1.00 0.00 C ATOM 205 C GLN A 15 -6.532 8.041 -6.880 1.00 0.00 C ATOM 206 O GLN A 15 -5.542 8.288 -7.569 1.00 0.00 O ATOM 207 CB GLN A 15 -7.771 6.174 -8.037 1.00 0.00 C ATOM 208 CG GLN A 15 -6.862 6.335 -9.258 1.00 0.00 C ATOM 209 CD GLN A 15 -6.464 4.971 -9.826 1.00 0.00 C ATOM 210 OE1 GLN A 15 -5.329 4.738 -10.210 1.00 0.00 O ATOM 211 NE2 GLN A 15 -7.457 4.086 -9.860 1.00 0.00 N ATOM 0 H GLN A 15 -8.791 5.970 -5.773 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.201 5.941 -6.616 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.085 5.134 -7.948 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.674 6.769 -8.171 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.375 6.917 -10.024 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.968 6.893 -8.980 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.384 4.346 -9.523 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.291 3.147 -10.223 1.00 0.00 H new ATOM 218 N LYS A 16 -7.220 8.947 -6.202 1.00 0.00 N ATOM 219 CA LYS A 16 -6.838 10.349 -6.227 1.00 0.00 C ATOM 220 C LYS A 16 -5.311 10.457 -6.284 1.00 0.00 C ATOM 221 O LYS A 16 -4.767 11.145 -7.146 1.00 0.00 O ATOM 222 CB LYS A 16 -7.463 11.096 -5.048 1.00 0.00 C ATOM 223 CG LYS A 16 -7.356 12.610 -5.238 1.00 0.00 C ATOM 224 CD LYS A 16 -7.475 12.988 -6.716 1.00 0.00 C ATOM 225 CE LYS A 16 -8.862 12.639 -7.260 1.00 0.00 C ATOM 226 NZ LYS A 16 -9.338 13.695 -8.180 1.00 0.00 N ATOM 0 H LYS A 16 -8.040 8.738 -5.632 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.226 10.833 -7.123 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.510 10.812 -4.947 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.964 10.806 -4.124 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.140 13.108 -4.668 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.403 12.963 -4.845 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.290 14.055 -6.838 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.712 12.464 -7.292 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.824 11.683 -7.782 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.565 12.524 -6.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.280 13.443 -8.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.393 14.600 -7.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.676 13.786 -8.977 1.00 0.00 H new ATOM 236 N LEU A 17 -4.667 9.767 -5.355 1.00 0.00 N ATOM 237 CA LEU A 17 -3.216 9.777 -5.288 1.00 0.00 C ATOM 238 C LEU A 17 -2.707 8.342 -5.141 1.00 0.00 C ATOM 239 O LEU A 17 -1.533 8.067 -5.388 1.00 0.00 O ATOM 240 CB LEU A 17 -2.737 10.716 -4.180 1.00 0.00 C ATOM 241 CG LEU A 17 -1.782 11.831 -4.611 1.00 0.00 C ATOM 242 CD1 LEU A 17 -0.323 11.414 -4.403 1.00 0.00 C ATOM 243 CD2 LEU A 17 -2.055 12.260 -6.054 1.00 0.00 C ATOM 0 H LEU A 17 -5.123 9.197 -4.642 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.795 10.172 -6.212 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.611 11.173 -3.715 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.244 10.119 -3.413 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.963 12.699 -3.978 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.335 12.224 -4.717 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.153 11.197 -3.348 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.111 10.524 -4.995 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.362 13.053 -6.335 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.919 11.407 -6.719 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.079 12.625 -6.138 1.00 0.00 H new ATOM 254 N VAL A 18 -3.615 7.464 -4.739 1.00 0.00 N ATOM 255 CA VAL A 18 -3.272 6.064 -4.555 1.00 0.00 C ATOM 256 C VAL A 18 -2.674 5.516 -5.854 1.00 0.00 C ATOM 257 O VAL A 18 -2.119 4.419 -5.871 1.00 0.00 O ATOM 258 CB VAL A 18 -4.501 5.281 -4.088 1.00 0.00 C ATOM 259 CG1 VAL A 18 -4.118 3.860 -3.667 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.217 6.015 -2.951 1.00 0.00 C ATOM 0 H VAL A 18 -4.587 7.695 -4.536 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.517 5.955 -3.776 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.192 5.207 -4.928 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.009 3.325 -3.339 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.672 3.338 -4.513 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.400 3.904 -2.848 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.087 5.438 -2.637 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.536 6.133 -2.108 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.539 6.997 -3.298 1.00 0.00 H new ATOM 270 N PHE A 19 -2.808 6.305 -6.909 1.00 0.00 N ATOM 271 CA PHE A 19 -2.287 5.913 -8.207 1.00 0.00 C ATOM 272 C PHE A 19 -1.058 6.745 -8.580 1.00 0.00 C ATOM 273 O PHE A 19 -0.485 6.566 -9.653 1.00 0.00 O ATOM 274 CB PHE A 19 -3.394 6.175 -9.231 1.00 0.00 C ATOM 275 CG PHE A 19 -3.489 7.633 -9.685 1.00 0.00 C ATOM 276 CD1 PHE A 19 -3.054 8.630 -8.869 1.00 0.00 C ATOM 277 CD2 PHE A 19 -4.008 7.932 -10.906 1.00 0.00 C ATOM 278 CE1 PHE A 19 -3.143 9.983 -9.291 1.00 0.00 C ATOM 279 CE2 PHE A 19 -4.096 9.285 -11.328 1.00 0.00 C ATOM 280 CZ PHE A 19 -3.661 10.282 -10.512 1.00 0.00 C ATOM 0 H PHE A 19 -3.270 7.214 -6.892 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.990 4.864 -8.187 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.225 5.544 -10.103 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.350 5.876 -8.802 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.641 8.393 -7.900 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.353 7.140 -11.555 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.799 10.775 -8.642 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.509 9.522 -12.297 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.727 11.311 -10.834 1.00 0.00 H new ATOM 289 N PHE A 20 -0.688 7.635 -7.672 1.00 0.00 N ATOM 290 CA PHE A 20 0.462 8.495 -7.891 1.00 0.00 C ATOM 291 C PHE A 20 1.443 8.407 -6.720 1.00 0.00 C ATOM 292 O PHE A 20 2.654 8.339 -6.925 1.00 0.00 O ATOM 293 CB PHE A 20 -0.064 9.929 -7.993 1.00 0.00 C ATOM 294 CG PHE A 20 0.540 10.732 -9.146 1.00 0.00 C ATOM 295 CD1 PHE A 20 1.888 10.773 -9.315 1.00 0.00 C ATOM 296 CD2 PHE A 20 -0.273 11.406 -10.005 1.00 0.00 C ATOM 297 CE1 PHE A 20 2.449 11.517 -10.386 1.00 0.00 C ATOM 298 CE2 PHE A 20 0.288 12.151 -11.075 1.00 0.00 C ATOM 299 CZ PHE A 20 1.636 12.192 -11.244 1.00 0.00 C ATOM 0 H PHE A 20 -1.165 7.779 -6.782 1.00 0.00 H new ATOM 0 HA PHE A 20 0.988 8.189 -8.795 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.147 9.900 -8.112 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.140 10.448 -7.056 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.533 10.239 -8.633 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.344 11.374 -9.872 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.520 11.547 -10.520 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.357 12.686 -11.756 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.062 12.760 -12.058 1.00 0.00 H new ATOM 308 N ALA A 21 0.883 8.413 -5.519 1.00 0.00 N ATOM 309 CA ALA A 21 1.695 8.333 -4.316 1.00 0.00 C ATOM 310 C ALA A 21 1.911 6.864 -3.947 1.00 0.00 C ATOM 311 O ALA A 21 2.711 6.553 -3.065 1.00 0.00 O ATOM 312 CB ALA A 21 1.021 9.123 -3.192 1.00 0.00 C ATOM 0 H ALA A 21 -0.122 8.472 -5.353 1.00 0.00 H new ATOM 0 HA ALA A 21 2.676 8.778 -4.485 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.630 9.063 -2.290 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.918 10.166 -3.492 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.035 8.703 -2.993 1.00 0.00 H new ATOM 318 N GLU A 22 1.184 5.999 -4.640 1.00 0.00 N ATOM 319 CA GLU A 22 1.287 4.571 -4.398 1.00 0.00 C ATOM 320 C GLU A 22 2.226 3.925 -5.417 1.00 0.00 C ATOM 321 O GLU A 22 2.824 2.885 -5.145 1.00 0.00 O ATOM 322 CB GLU A 22 -0.092 3.909 -4.426 1.00 0.00 C ATOM 323 CG GLU A 22 -0.170 2.760 -3.419 1.00 0.00 C ATOM 324 CD GLU A 22 0.464 1.489 -3.988 1.00 0.00 C ATOM 325 OE1 GLU A 22 0.088 1.128 -5.124 1.00 0.00 O ATOM 326 OE2 GLU A 22 1.309 0.908 -3.274 1.00 0.00 O ATOM 0 H GLU A 22 0.521 6.261 -5.370 1.00 0.00 H new ATOM 0 HA GLU A 22 1.706 4.421 -3.403 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.859 4.649 -4.199 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.299 3.533 -5.428 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.339 3.044 -2.498 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.211 2.567 -3.161 1.00 0.00 H new ATOM 331 N ASP A 23 2.327 4.567 -6.571 1.00 0.00 N ATOM 332 CA ASP A 23 3.183 4.068 -7.634 1.00 0.00 C ATOM 333 C ASP A 23 4.589 4.646 -7.465 1.00 0.00 C ATOM 334 O ASP A 23 5.508 4.278 -8.195 1.00 0.00 O ATOM 335 CB ASP A 23 2.659 4.492 -9.008 1.00 0.00 C ATOM 336 CG ASP A 23 2.518 3.359 -10.025 1.00 0.00 C ATOM 337 OD1 ASP A 23 2.720 2.196 -9.610 1.00 0.00 O ATOM 338 OD2 ASP A 23 2.210 3.679 -11.193 1.00 0.00 O ATOM 0 H ASP A 23 1.830 5.429 -6.794 1.00 0.00 H new ATOM 0 HA ASP A 23 3.196 2.980 -7.573 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.686 4.966 -8.878 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.330 5.247 -9.419 1.00 0.00 H new ATOM 342 N VAL A 24 4.713 5.542 -6.496 1.00 0.00 N ATOM 343 CA VAL A 24 5.992 6.174 -6.220 1.00 0.00 C ATOM 344 C VAL A 24 6.849 5.231 -5.374 1.00 0.00 C ATOM 345 O VAL A 24 7.417 4.270 -5.889 1.00 0.00 O ATOM 346 CB VAL A 24 5.772 7.536 -5.561 1.00 0.00 C ATOM 347 CG1 VAL A 24 5.648 8.641 -6.613 1.00 0.00 C ATOM 348 CG2 VAL A 24 4.544 7.510 -4.647 1.00 0.00 C ATOM 0 H VAL A 24 3.949 5.845 -5.893 1.00 0.00 H new ATOM 0 HA VAL A 24 6.533 6.362 -7.147 1.00 0.00 H new ATOM 0 HB VAL A 24 6.645 7.755 -4.946 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.492 9.599 -6.117 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.562 8.683 -7.206 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.802 8.428 -7.266 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.409 8.491 -4.190 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.660 7.258 -5.233 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.687 6.763 -3.866 1.00 0.00 H new ATOM 358 N GLY A 25 6.917 5.542 -4.086 1.00 0.00 N ATOM 359 CA GLY A 25 7.696 4.734 -3.162 1.00 0.00 C ATOM 360 C GLY A 25 7.545 3.244 -3.474 1.00 0.00 C ATOM 361 O GLY A 25 8.437 2.451 -3.180 1.00 0.00 O ATOM 0 H GLY A 25 6.446 6.341 -3.662 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.747 5.017 -3.223 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.372 4.930 -2.140 1.00 0.00 H new ATOM 365 N SER A 26 6.407 2.909 -4.064 1.00 0.00 N ATOM 366 CA SER A 26 6.126 1.527 -4.419 1.00 0.00 C ATOM 367 C SER A 26 6.198 1.352 -5.937 1.00 0.00 C ATOM 368 O SER A 26 5.294 0.777 -6.541 1.00 0.00 O ATOM 369 CB SER A 26 4.755 1.093 -3.897 1.00 0.00 C ATOM 370 OG SER A 26 4.070 2.158 -3.243 1.00 0.00 O ATOM 0 H SER A 26 5.669 3.570 -4.305 1.00 0.00 H new ATOM 0 HA SER A 26 6.879 0.893 -3.952 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.150 0.729 -4.727 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.878 0.261 -3.203 1.00 0.00 H new ATOM 0 HG SER A 26 3.195 2.292 -3.664 1.00 0.00 H new ATOM 375 N ASN A 27 7.280 1.857 -6.508 1.00 0.00 N ATOM 376 CA ASN A 27 7.482 1.762 -7.944 1.00 0.00 C ATOM 377 C ASN A 27 7.154 0.342 -8.408 1.00 0.00 C ATOM 378 O ASN A 27 6.405 0.155 -9.367 1.00 0.00 O ATOM 379 CB ASN A 27 8.936 2.059 -8.318 1.00 0.00 C ATOM 380 CG ASN A 27 9.023 3.225 -9.303 1.00 0.00 C ATOM 381 OD1 ASN A 27 9.184 3.050 -10.500 1.00 0.00 O ATOM 382 ND2 ASN A 27 8.906 4.422 -8.737 1.00 0.00 N ATOM 0 H ASN A 27 8.027 2.334 -6.003 1.00 0.00 H new ATOM 0 HA ASN A 27 6.831 2.492 -8.425 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.505 2.295 -7.419 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.390 1.172 -8.759 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.949 5.264 -9.311 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.773 4.499 -7.729 1.00 0.00 H new ATOM 388 N LYS A 28 7.731 -0.623 -7.708 1.00 0.00 N ATOM 389 CA LYS A 28 7.510 -2.022 -8.036 1.00 0.00 C ATOM 390 C LYS A 28 7.735 -2.876 -6.788 1.00 0.00 C ATOM 391 O LYS A 28 8.869 -3.243 -6.480 1.00 0.00 O ATOM 392 CB LYS A 28 8.373 -2.434 -9.230 1.00 0.00 C ATOM 393 CG LYS A 28 8.163 -1.487 -10.413 1.00 0.00 C ATOM 394 CD LYS A 28 8.907 -1.985 -11.653 1.00 0.00 C ATOM 395 CE LYS A 28 7.934 -2.570 -12.679 1.00 0.00 C ATOM 396 NZ LYS A 28 8.118 -4.034 -12.792 1.00 0.00 N ATOM 0 H LYS A 28 8.352 -0.464 -6.914 1.00 0.00 H new ATOM 0 HA LYS A 28 6.478 -2.183 -8.348 1.00 0.00 H new ATOM 0 HB2 LYS A 28 9.424 -2.433 -8.941 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.126 -3.453 -9.527 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.099 -1.404 -10.632 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.513 -0.489 -10.151 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.463 -1.162 -12.102 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.636 -2.743 -11.364 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.908 -2.348 -12.384 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.095 -2.101 -13.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.450 -4.415 -13.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.092 -4.239 -13.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.942 -4.478 -11.868 1.00 0.00 H new ATOM 406 N GLY A 29 6.640 -3.168 -6.103 1.00 0.00 N ATOM 407 CA GLY A 29 6.704 -3.973 -4.896 1.00 0.00 C ATOM 408 C GLY A 29 7.660 -3.353 -3.873 1.00 0.00 C ATOM 409 O GLY A 29 8.072 -4.016 -2.923 1.00 0.00 O ATOM 0 H GLY A 29 5.702 -2.861 -6.361 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.709 -4.063 -4.461 1.00 0.00 H new ATOM 0 HA3 GLY A 29 7.035 -4.981 -5.144 1.00 0.00 H new ATOM 413 N ALA A 30 7.983 -2.090 -4.105 1.00 0.00 N ATOM 414 CA ALA A 30 8.883 -1.373 -3.217 1.00 0.00 C ATOM 415 C ALA A 30 10.314 -1.488 -3.746 1.00 0.00 C ATOM 416 O ALA A 30 11.262 -1.076 -3.079 1.00 0.00 O ATOM 417 CB ALA A 30 8.741 -1.921 -1.796 1.00 0.00 C ATOM 0 H ALA A 30 7.638 -1.544 -4.895 1.00 0.00 H new ATOM 0 HA ALA A 30 8.628 -0.314 -3.185 1.00 0.00 H new ATOM 0 HB1 ALA A 30 9.416 -1.384 -1.130 1.00 0.00 H new ATOM 0 HB2 ALA A 30 7.714 -1.789 -1.456 1.00 0.00 H new ATOM 0 HB3 ALA A 30 8.992 -2.982 -1.788 1.00 0.00 H new ATOM 423 N ILE A 31 10.427 -2.050 -4.940 1.00 0.00 N ATOM 424 CA ILE A 31 11.726 -2.224 -5.567 1.00 0.00 C ATOM 425 C ILE A 31 12.603 -1.011 -5.257 1.00 0.00 C ATOM 426 O ILE A 31 13.772 -1.159 -4.900 1.00 0.00 O ATOM 427 CB ILE A 31 11.567 -2.503 -7.063 1.00 0.00 C ATOM 428 CG1 ILE A 31 11.672 -4.000 -7.355 1.00 0.00 C ATOM 429 CG2 ILE A 31 12.568 -1.686 -7.882 1.00 0.00 C ATOM 430 CD1 ILE A 31 10.830 -4.380 -8.577 1.00 0.00 C ATOM 0 H ILE A 31 9.639 -2.391 -5.491 1.00 0.00 H new ATOM 0 HA ILE A 31 12.233 -3.097 -5.157 1.00 0.00 H new ATOM 0 HB ILE A 31 10.569 -2.186 -7.366 1.00 0.00 H new ATOM 0 HG12 ILE A 31 12.714 -4.268 -7.529 1.00 0.00 H new ATOM 0 HG13 ILE A 31 11.337 -4.568 -6.487 1.00 0.00 H new ATOM 0 HG21 ILE A 31 12.434 -1.903 -8.942 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.402 -0.623 -7.705 1.00 0.00 H new ATOM 0 HG23 ILE A 31 13.583 -1.949 -7.583 1.00 0.00 H new ATOM 0 HD11 ILE A 31 10.922 -5.450 -8.764 1.00 0.00 H new ATOM 0 HD12 ILE A 31 9.785 -4.133 -8.390 1.00 0.00 H new ATOM 0 HD13 ILE A 31 11.183 -3.828 -9.448 1.00 0.00 H new ATOM 441 N ILE A 32 12.008 0.164 -5.404 1.00 0.00 N ATOM 442 CA ILE A 32 12.720 1.403 -5.145 1.00 0.00 C ATOM 443 C ILE A 32 12.624 1.740 -3.655 1.00 0.00 C ATOM 444 O ILE A 32 13.275 1.103 -2.828 1.00 0.00 O ATOM 445 CB ILE A 32 12.211 2.516 -6.061 1.00 0.00 C ATOM 446 CG1 ILE A 32 12.359 2.128 -7.533 1.00 0.00 C ATOM 447 CG2 ILE A 32 12.901 3.845 -5.746 1.00 0.00 C ATOM 448 CD1 ILE A 32 12.068 3.319 -8.448 1.00 0.00 C ATOM 0 H ILE A 32 11.039 0.284 -5.700 1.00 0.00 H new ATOM 0 HA ILE A 32 13.778 1.289 -5.379 1.00 0.00 H new ATOM 0 HB ILE A 32 11.146 2.653 -5.871 1.00 0.00 H new ATOM 0 HG12 ILE A 32 13.370 1.763 -7.716 1.00 0.00 H new ATOM 0 HG13 ILE A 32 11.677 1.310 -7.767 1.00 0.00 H new ATOM 0 HG21 ILE A 32 12.520 4.619 -6.412 1.00 0.00 H new ATOM 0 HG22 ILE A 32 12.698 4.124 -4.712 1.00 0.00 H new ATOM 0 HG23 ILE A 32 13.976 3.740 -5.889 1.00 0.00 H new ATOM 0 HD11 ILE A 32 12.181 3.015 -9.489 1.00 0.00 H new ATOM 0 HD12 ILE A 32 11.049 3.666 -8.280 1.00 0.00 H new ATOM 0 HD13 ILE A 32 12.767 4.126 -8.228 1.00 0.00 H new ATOM 459 N GLY A 33 11.806 2.739 -3.359 1.00 0.00 N ATOM 460 CA GLY A 33 11.615 3.168 -1.984 1.00 0.00 C ATOM 461 C GLY A 33 12.948 3.561 -1.343 1.00 0.00 C ATOM 462 O GLY A 33 13.993 3.008 -1.684 1.00 0.00 O ATOM 0 H GLY A 33 11.268 3.264 -4.048 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.930 4.015 -1.955 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.154 2.365 -1.409 1.00 0.00 H new ATOM 466 N LEU A 34 12.868 4.514 -0.425 1.00 0.00 N ATOM 467 CA LEU A 34 14.055 4.988 0.267 1.00 0.00 C ATOM 468 C LEU A 34 14.883 5.854 -0.686 1.00 0.00 C ATOM 469 O LEU A 34 15.676 6.684 -0.243 1.00 0.00 O ATOM 470 CB LEU A 34 14.832 3.813 0.862 1.00 0.00 C ATOM 471 CG LEU A 34 16.243 3.593 0.312 1.00 0.00 C ATOM 472 CD1 LEU A 34 17.177 4.731 0.728 1.00 0.00 C ATOM 473 CD2 LEU A 34 16.786 2.226 0.726 1.00 0.00 C ATOM 0 H LEU A 34 12.000 4.970 -0.145 1.00 0.00 H new ATOM 0 HA LEU A 34 13.778 5.618 1.112 1.00 0.00 H new ATOM 0 HB2 LEU A 34 14.903 3.959 1.940 1.00 0.00 H new ATOM 0 HB3 LEU A 34 14.255 2.903 0.700 1.00 0.00 H new ATOM 0 HG LEU A 34 16.190 3.601 -0.777 1.00 0.00 H new ATOM 0 HD11 LEU A 34 18.173 4.550 0.324 1.00 0.00 H new ATOM 0 HD12 LEU A 34 16.795 5.675 0.341 1.00 0.00 H new ATOM 0 HD13 LEU A 34 17.230 4.779 1.816 1.00 0.00 H new ATOM 0 HD21 LEU A 34 17.790 2.096 0.322 1.00 0.00 H new ATOM 0 HD22 LEU A 34 16.822 2.163 1.814 1.00 0.00 H new ATOM 0 HD23 LEU A 34 16.134 1.443 0.338 1.00 0.00 H new ATOM 484 N MET A 35 14.671 5.631 -1.973 1.00 0.00 N ATOM 485 CA MET A 35 15.386 6.381 -2.990 1.00 0.00 C ATOM 486 C MET A 35 14.416 7.128 -3.908 1.00 0.00 C ATOM 487 O MET A 35 14.694 8.250 -4.329 1.00 0.00 O ATOM 488 CB MET A 35 16.242 5.422 -3.824 1.00 0.00 C ATOM 489 CG MET A 35 17.644 5.279 -3.229 1.00 0.00 C ATOM 490 SD MET A 35 18.410 3.781 -3.825 1.00 0.00 S ATOM 491 CE MET A 35 20.035 3.957 -3.107 1.00 0.00 C ATOM 0 H MET A 35 14.013 4.941 -2.336 1.00 0.00 H new ATOM 0 HA MET A 35 16.022 7.114 -2.493 1.00 0.00 H new ATOM 0 HB2 MET A 35 15.761 4.445 -3.869 1.00 0.00 H new ATOM 0 HB3 MET A 35 16.313 5.789 -4.848 1.00 0.00 H new ATOM 0 HG2 MET A 35 18.253 6.141 -3.500 1.00 0.00 H new ATOM 0 HG3 MET A 35 17.586 5.259 -2.141 1.00 0.00 H new ATOM 0 HE1 MET A 35 20.726 3.271 -3.597 1.00 0.00 H new ATOM 0 HE2 MET A 35 20.383 4.981 -3.242 1.00 0.00 H new ATOM 0 HE3 MET A 35 19.989 3.726 -2.043 1.00 0.00 H new ATOM 499 N VAL A 36 13.297 6.476 -4.189 1.00 0.00 N ATOM 500 CA VAL A 36 12.284 7.065 -5.047 1.00 0.00 C ATOM 501 C VAL A 36 12.864 7.268 -6.449 1.00 0.00 C ATOM 502 O VAL A 36 12.125 7.515 -7.401 1.00 0.00 O ATOM 503 CB VAL A 36 11.759 8.361 -4.424 1.00 0.00 C ATOM 504 CG1 VAL A 36 11.226 9.309 -5.500 1.00 0.00 C ATOM 505 CG2 VAL A 36 10.687 8.067 -3.373 1.00 0.00 C ATOM 0 H VAL A 36 13.070 5.546 -3.837 1.00 0.00 H new ATOM 0 HA VAL A 36 11.429 6.396 -5.142 1.00 0.00 H new ATOM 0 HB VAL A 36 12.592 8.856 -3.925 1.00 0.00 H new ATOM 0 HG11 VAL A 36 10.859 10.222 -5.031 1.00 0.00 H new ATOM 0 HG12 VAL A 36 12.027 9.556 -6.197 1.00 0.00 H new ATOM 0 HG13 VAL A 36 10.412 8.826 -6.040 1.00 0.00 H new ATOM 0 HG21 VAL A 36 10.330 9.004 -2.945 1.00 0.00 H new ATOM 0 HG22 VAL A 36 9.854 7.541 -3.840 1.00 0.00 H new ATOM 0 HG23 VAL A 36 11.112 7.446 -2.584 1.00 0.00 H new ATOM 515 N GLY A 37 14.181 7.157 -6.530 1.00 0.00 N ATOM 516 CA GLY A 37 14.869 7.325 -7.799 1.00 0.00 C ATOM 517 C GLY A 37 15.882 8.469 -7.727 1.00 0.00 C ATOM 518 O GLY A 37 16.074 9.196 -8.700 1.00 0.00 O ATOM 0 H GLY A 37 14.790 6.953 -5.738 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.379 6.399 -8.065 1.00 0.00 H new ATOM 0 HA3 GLY A 37 14.143 7.527 -8.586 1.00 0.00 H new ATOM 522 N GLY A 38 16.504 8.593 -6.563 1.00 0.00 N ATOM 523 CA GLY A 38 17.494 9.636 -6.350 1.00 0.00 C ATOM 524 C GLY A 38 18.912 9.063 -6.387 1.00 0.00 C ATOM 525 O GLY A 38 19.414 8.708 -7.452 1.00 0.00 O ATOM 0 H GLY A 38 16.342 7.988 -5.758 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.388 10.404 -7.116 1.00 0.00 H new ATOM 0 HA3 GLY A 38 17.318 10.118 -5.389 1.00 0.00 H new ATOM 529 N VAL A 39 19.517 8.992 -5.211 1.00 0.00 N ATOM 530 CA VAL A 39 20.868 8.468 -5.095 1.00 0.00 C ATOM 531 C VAL A 39 20.933 7.090 -5.756 1.00 0.00 C ATOM 532 O VAL A 39 22.018 6.590 -6.048 1.00 0.00 O ATOM 533 CB VAL A 39 21.296 8.447 -3.626 1.00 0.00 C ATOM 534 CG1 VAL A 39 22.452 7.469 -3.406 1.00 0.00 C ATOM 535 CG2 VAL A 39 21.666 9.851 -3.144 1.00 0.00 C ATOM 0 H VAL A 39 19.097 9.288 -4.330 1.00 0.00 H new ATOM 0 HA VAL A 39 21.575 9.113 -5.617 1.00 0.00 H new ATOM 0 HB VAL A 39 20.448 8.102 -3.034 1.00 0.00 H new ATOM 0 HG11 VAL A 39 22.737 7.473 -2.354 1.00 0.00 H new ATOM 0 HG12 VAL A 39 22.139 6.465 -3.693 1.00 0.00 H new ATOM 0 HG13 VAL A 39 23.305 7.771 -4.014 1.00 0.00 H new ATOM 0 HG21 VAL A 39 21.967 9.809 -2.097 1.00 0.00 H new ATOM 0 HG22 VAL A 39 22.491 10.236 -3.743 1.00 0.00 H new ATOM 0 HG23 VAL A 39 20.804 10.510 -3.248 1.00 0.00 H new ATOM 545 N VAL A 40 19.759 6.515 -5.971 1.00 0.00 N ATOM 546 CA VAL A 40 19.670 5.205 -6.593 1.00 0.00 C ATOM 547 C VAL A 40 20.725 5.096 -7.697 1.00 0.00 C ATOM 548 O VAL A 40 21.221 4.007 -7.982 1.00 0.00 O ATOM 549 CB VAL A 40 18.246 4.960 -7.099 1.00 0.00 C ATOM 550 CG1 VAL A 40 17.964 5.785 -8.356 1.00 0.00 C ATOM 551 CG2 VAL A 40 18.002 3.472 -7.353 1.00 0.00 C ATOM 0 H VAL A 40 18.861 6.932 -5.725 1.00 0.00 H new ATOM 0 HA VAL A 40 19.880 4.422 -5.865 1.00 0.00 H new ATOM 0 HB VAL A 40 17.553 5.284 -6.322 1.00 0.00 H new ATOM 0 HG11 VAL A 40 16.946 5.594 -8.696 1.00 0.00 H new ATOM 0 HG12 VAL A 40 18.077 6.845 -8.129 1.00 0.00 H new ATOM 0 HG13 VAL A 40 18.667 5.505 -9.140 1.00 0.00 H new ATOM 0 HG21 VAL A 40 16.983 3.326 -7.712 1.00 0.00 H new ATOM 0 HG22 VAL A 40 18.706 3.111 -8.103 1.00 0.00 H new ATOM 0 HG23 VAL A 40 18.143 2.917 -6.426 1.00 0.00 H new ATOM 561 N ILE A 41 21.034 6.240 -8.290 1.00 0.00 N ATOM 562 CA ILE A 41 22.020 6.287 -9.356 1.00 0.00 C ATOM 563 C ILE A 41 23.269 5.515 -8.925 1.00 0.00 C ATOM 564 O ILE A 41 23.474 5.274 -7.736 1.00 0.00 O ATOM 565 CB ILE A 41 22.300 7.735 -9.763 1.00 0.00 C ATOM 566 CG1 ILE A 41 23.630 7.845 -10.514 1.00 0.00 C ATOM 567 CG2 ILE A 41 22.248 8.665 -8.549 1.00 0.00 C ATOM 568 CD1 ILE A 41 23.961 9.305 -10.827 1.00 0.00 C ATOM 0 H ILE A 41 20.619 7.141 -8.052 1.00 0.00 H new ATOM 0 HA ILE A 41 21.637 5.798 -10.251 1.00 0.00 H new ATOM 0 HB ILE A 41 21.515 8.056 -10.448 1.00 0.00 H new ATOM 0 HG12 ILE A 41 24.428 7.408 -9.914 1.00 0.00 H new ATOM 0 HG13 ILE A 41 23.577 7.273 -11.440 1.00 0.00 H new ATOM 0 HG21 ILE A 41 22.450 9.688 -8.866 1.00 0.00 H new ATOM 0 HG22 ILE A 41 21.259 8.615 -8.094 1.00 0.00 H new ATOM 0 HG23 ILE A 41 22.998 8.355 -7.821 1.00 0.00 H new ATOM 0 HD11 ILE A 41 24.910 9.357 -11.361 1.00 0.00 H new ATOM 0 HD12 ILE A 41 23.173 9.732 -11.447 1.00 0.00 H new ATOM 0 HD13 ILE A 41 24.037 9.868 -9.897 1.00 0.00 H new ATOM 579 N ALA A 42 24.071 5.151 -9.914 1.00 0.00 N ATOM 580 CA ALA A 42 25.295 4.412 -9.651 1.00 0.00 C ATOM 581 C ALA A 42 25.013 3.317 -8.621 1.00 0.00 C ATOM 582 O ALA A 42 25.929 2.625 -8.179 1.00 0.00 O ATOM 583 CB ALA A 42 26.386 5.380 -9.191 1.00 0.00 C ATOM 0 H ALA A 42 23.898 5.354 -10.899 1.00 0.00 H new ATOM 0 HA ALA A 42 25.653 3.925 -10.558 1.00 0.00 H new ATOM 0 HB1 ALA A 42 27.304 4.826 -8.994 1.00 0.00 H new ATOM 0 HB2 ALA A 42 26.569 6.119 -9.971 1.00 0.00 H new ATOM 0 HB3 ALA A 42 26.064 5.885 -8.280 1.00 0.00 H new TER 589 ALA A 42