USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=8 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 14 HIS :FLIP no HD1:sc= -2.57 F(o=-5.1!,f=-2.6) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -142:sc= 0.0109 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ -173:sc= -0.307 (180deg=-0.359) USER MOD Single : A 6 HIS : no HD1:sc= -0.41 X(o=-0.41,f=-0.49) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= -1.62! C(o=-1.6!,f=-4.2!) USER MOD Single : A 15 GLN : amide:sc= -2.39! C(o=-2.4!,f=-3.1!) USER MOD Single : A 26 SER OG : rot -89:sc= 0.397 USER MOD Single : A 27 ASN : amide:sc= -2.39 X(o=-2.4,f=-2) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 142:sc= -0.336 (180deg=-1.56!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -21.622 2.454 7.835 1.00 0.00 N ATOM 2 CA ASP A 1 -22.041 3.720 8.411 1.00 0.00 C ATOM 3 C ASP A 1 -23.096 4.362 7.507 1.00 0.00 C ATOM 4 O ASP A 1 -23.708 5.363 7.876 1.00 0.00 O ATOM 5 CB ASP A 1 -20.864 4.691 8.525 1.00 0.00 C ATOM 6 CG ASP A 1 -20.087 4.613 9.841 1.00 0.00 C ATOM 7 OD1 ASP A 1 -20.745 4.362 10.874 1.00 0.00 O ATOM 8 OD2 ASP A 1 -18.853 4.806 9.785 1.00 0.00 O ATOM 0 H1 ASP A 1 -20.996 1.959 8.502 1.00 0.00 H new ATOM 0 H2 ASP A 1 -22.458 1.866 7.644 1.00 0.00 H new ATOM 0 H3 ASP A 1 -21.112 2.629 6.946 1.00 0.00 H new ATOM 0 HA ASP A 1 -22.442 3.521 9.405 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -20.175 4.502 7.702 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -21.238 5.707 8.401 1.00 0.00 H new ATOM 12 N ALA A 2 -23.275 3.760 6.341 1.00 0.00 N ATOM 13 CA ALA A 2 -24.244 4.261 5.382 1.00 0.00 C ATOM 14 C ALA A 2 -23.686 5.516 4.705 1.00 0.00 C ATOM 15 O ALA A 2 -24.098 6.630 5.021 1.00 0.00 O ATOM 16 CB ALA A 2 -25.575 4.524 6.090 1.00 0.00 C ATOM 0 H ALA A 2 -22.765 2.930 6.039 1.00 0.00 H new ATOM 0 HA ALA A 2 -24.429 3.521 4.603 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -26.302 4.900 5.370 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -25.944 3.596 6.527 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -25.428 5.263 6.877 1.00 0.00 H new ATOM 22 N GLU A 3 -22.759 5.289 3.786 1.00 0.00 N ATOM 23 CA GLU A 3 -22.140 6.388 3.062 1.00 0.00 C ATOM 24 C GLU A 3 -21.848 5.974 1.619 1.00 0.00 C ATOM 25 O GLU A 3 -22.502 6.447 0.690 1.00 0.00 O ATOM 26 CB GLU A 3 -20.867 6.860 3.767 1.00 0.00 C ATOM 27 CG GLU A 3 -20.074 5.672 4.318 1.00 0.00 C ATOM 28 CD GLU A 3 -19.704 5.895 5.785 1.00 0.00 C ATOM 29 OE1 GLU A 3 -20.483 6.594 6.468 1.00 0.00 O ATOM 30 OE2 GLU A 3 -18.650 5.359 6.194 1.00 0.00 O ATOM 0 H GLU A 3 -22.422 4.362 3.526 1.00 0.00 H new ATOM 0 HA GLU A 3 -22.837 7.226 3.044 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -20.248 7.423 3.069 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -21.127 7.537 4.580 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -20.664 4.760 4.222 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -19.169 5.529 3.728 1.00 0.00 H new ATOM 35 N PHE A 4 -20.866 5.096 1.476 1.00 0.00 N ATOM 36 CA PHE A 4 -20.481 4.614 0.161 1.00 0.00 C ATOM 37 C PHE A 4 -21.710 4.326 -0.702 1.00 0.00 C ATOM 38 O PHE A 4 -21.976 5.038 -1.669 1.00 0.00 O ATOM 39 CB PHE A 4 -19.705 3.312 0.373 1.00 0.00 C ATOM 40 CG PHE A 4 -18.413 3.481 1.173 1.00 0.00 C ATOM 41 CD1 PHE A 4 -18.446 3.438 2.532 1.00 0.00 C ATOM 42 CD2 PHE A 4 -17.232 3.673 0.527 1.00 0.00 C ATOM 43 CE1 PHE A 4 -17.246 3.594 3.277 1.00 0.00 C ATOM 44 CE2 PHE A 4 -16.032 3.828 1.272 1.00 0.00 C ATOM 45 CZ PHE A 4 -16.065 3.787 2.632 1.00 0.00 C ATOM 0 H PHE A 4 -20.326 4.706 2.249 1.00 0.00 H new ATOM 0 HA PHE A 4 -19.882 5.368 -0.350 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -20.348 2.598 0.887 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -19.465 2.882 -0.599 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -19.384 3.285 3.045 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -17.206 3.708 -0.552 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -17.272 3.559 4.356 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -15.094 3.978 0.759 1.00 0.00 H new ATOM 0 HZ PHE A 4 -15.153 3.908 3.198 1.00 0.00 H new ATOM 54 N ARG A 5 -22.430 3.280 -0.320 1.00 0.00 N ATOM 55 CA ARG A 5 -23.626 2.891 -1.046 1.00 0.00 C ATOM 56 C ARG A 5 -23.249 2.212 -2.364 1.00 0.00 C ATOM 57 O ARG A 5 -23.915 1.271 -2.795 1.00 0.00 O ATOM 58 CB ARG A 5 -24.513 4.103 -1.339 1.00 0.00 C ATOM 59 CG ARG A 5 -24.343 4.568 -2.787 1.00 0.00 C ATOM 60 CD ARG A 5 -24.892 5.984 -2.975 1.00 0.00 C ATOM 61 NE ARG A 5 -25.612 6.079 -4.265 1.00 0.00 N ATOM 62 CZ ARG A 5 -26.718 5.383 -4.562 1.00 0.00 C ATOM 63 NH1 ARG A 5 -27.238 4.536 -3.663 1.00 0.00 N ATOM 64 NH2 ARG A 5 -27.304 5.533 -5.758 1.00 0.00 N ATOM 0 H ARG A 5 -22.207 2.691 0.482 1.00 0.00 H new ATOM 0 HA ARG A 5 -24.181 2.193 -0.419 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -25.557 3.848 -1.155 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -24.260 4.917 -0.660 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -23.288 4.544 -3.059 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -24.861 3.881 -3.457 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -25.564 6.235 -2.154 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -24.076 6.706 -2.950 1.00 0.00 H new ATOM 0 HE ARG A 5 -25.243 6.714 -4.972 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -26.792 4.421 -2.753 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -28.080 4.006 -3.889 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -26.908 6.177 -6.443 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -28.146 5.003 -5.984 1.00 0.00 H new ATOM 75 N HIS A 6 -22.182 2.714 -2.967 1.00 0.00 N ATOM 76 CA HIS A 6 -21.708 2.168 -4.228 1.00 0.00 C ATOM 77 C HIS A 6 -20.263 1.694 -4.071 1.00 0.00 C ATOM 78 O HIS A 6 -19.782 0.884 -4.862 1.00 0.00 O ATOM 79 CB HIS A 6 -21.880 3.184 -5.359 1.00 0.00 C ATOM 80 CG HIS A 6 -22.674 2.666 -6.535 1.00 0.00 C ATOM 81 ND1 HIS A 6 -22.729 1.323 -6.869 1.00 0.00 N ATOM 82 CD2 HIS A 6 -23.443 3.323 -7.450 1.00 0.00 C ATOM 83 CE1 HIS A 6 -23.498 1.192 -7.939 1.00 0.00 C ATOM 84 NE2 HIS A 6 -23.940 2.431 -8.297 1.00 0.00 N ATOM 0 H HIS A 6 -21.632 3.493 -2.606 1.00 0.00 H new ATOM 0 HA HIS A 6 -22.310 1.302 -4.502 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -22.373 4.072 -4.964 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -20.895 3.495 -5.707 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -23.618 4.388 -7.480 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -23.734 0.265 -8.441 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -24.552 2.638 -9.086 1.00 0.00 H new ATOM 92 N ASP A 7 -19.610 2.220 -3.045 1.00 0.00 N ATOM 93 CA ASP A 7 -18.228 1.861 -2.775 1.00 0.00 C ATOM 94 C ASP A 7 -17.330 2.441 -3.869 1.00 0.00 C ATOM 95 O ASP A 7 -16.137 2.151 -3.916 1.00 0.00 O ATOM 96 CB ASP A 7 -18.045 0.342 -2.769 1.00 0.00 C ATOM 97 CG ASP A 7 -17.896 -0.286 -1.381 1.00 0.00 C ATOM 98 OD1 ASP A 7 -18.858 -0.160 -0.594 1.00 0.00 O ATOM 99 OD2 ASP A 7 -16.821 -0.879 -1.139 1.00 0.00 O ATOM 0 H ASP A 7 -20.012 2.892 -2.391 1.00 0.00 H new ATOM 0 HA ASP A 7 -17.962 2.261 -1.797 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -18.900 -0.114 -3.268 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -17.163 0.095 -3.360 1.00 0.00 H new ATOM 103 N SER A 8 -17.941 3.251 -4.722 1.00 0.00 N ATOM 104 CA SER A 8 -17.212 3.874 -5.815 1.00 0.00 C ATOM 105 C SER A 8 -16.728 5.264 -5.394 1.00 0.00 C ATOM 106 O SER A 8 -15.553 5.591 -5.555 1.00 0.00 O ATOM 107 CB SER A 8 -18.080 3.971 -7.070 1.00 0.00 C ATOM 108 OG SER A 8 -17.431 4.697 -8.112 1.00 0.00 O ATOM 0 H SER A 8 -18.932 3.490 -4.679 1.00 0.00 H new ATOM 0 HA SER A 8 -16.349 3.252 -6.051 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.321 2.968 -7.422 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.023 4.457 -6.822 1.00 0.00 H new ATOM 0 HG SER A 8 -18.016 4.736 -8.897 1.00 0.00 H new ATOM 113 N GLY A 9 -17.659 6.043 -4.863 1.00 0.00 N ATOM 114 CA GLY A 9 -17.342 7.390 -4.419 1.00 0.00 C ATOM 115 C GLY A 9 -16.014 7.419 -3.658 1.00 0.00 C ATOM 116 O GLY A 9 -15.375 8.464 -3.558 1.00 0.00 O ATOM 0 H GLY A 9 -18.632 5.768 -4.730 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.287 8.057 -5.280 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.141 7.763 -3.778 1.00 0.00 H new ATOM 120 N TYR A 10 -15.640 6.257 -3.143 1.00 0.00 N ATOM 121 CA TYR A 10 -14.399 6.136 -2.395 1.00 0.00 C ATOM 122 C TYR A 10 -13.276 5.593 -3.280 1.00 0.00 C ATOM 123 O TYR A 10 -12.278 6.273 -3.510 1.00 0.00 O ATOM 124 CB TYR A 10 -14.679 5.132 -1.275 1.00 0.00 C ATOM 125 CG TYR A 10 -13.637 4.018 -1.162 1.00 0.00 C ATOM 126 CD1 TYR A 10 -12.459 4.241 -0.479 1.00 0.00 C ATOM 127 CD2 TYR A 10 -13.876 2.790 -1.744 1.00 0.00 C ATOM 128 CE1 TYR A 10 -11.478 3.193 -0.374 1.00 0.00 C ATOM 129 CE2 TYR A 10 -12.894 1.740 -1.637 1.00 0.00 C ATOM 130 CZ TYR A 10 -11.744 1.995 -0.958 1.00 0.00 C ATOM 131 OH TYR A 10 -10.818 1.003 -0.859 1.00 0.00 O ATOM 0 H TYR A 10 -16.173 5.392 -3.228 1.00 0.00 H new ATOM 0 HA TYR A 10 -14.082 7.108 -2.017 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -14.729 5.666 -0.326 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -15.659 4.684 -1.440 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -12.273 5.202 -0.023 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.798 2.616 -2.279 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.552 3.355 0.157 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -13.068 0.773 -2.086 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.144 0.204 -1.323 1.00 0.00 H new ATOM 140 N GLU A 11 -13.477 4.371 -3.753 1.00 0.00 N ATOM 141 CA GLU A 11 -12.492 3.730 -4.608 1.00 0.00 C ATOM 142 C GLU A 11 -11.975 4.717 -5.656 1.00 0.00 C ATOM 143 O GLU A 11 -10.803 5.090 -5.635 1.00 0.00 O ATOM 144 CB GLU A 11 -13.076 2.481 -5.272 1.00 0.00 C ATOM 145 CG GLU A 11 -12.043 1.351 -5.319 1.00 0.00 C ATOM 146 CD GLU A 11 -12.671 0.059 -5.846 1.00 0.00 C ATOM 147 OE1 GLU A 11 -13.794 -0.252 -5.397 1.00 0.00 O ATOM 148 OE2 GLU A 11 -12.010 -0.591 -6.685 1.00 0.00 O ATOM 0 H GLU A 11 -14.306 3.809 -3.561 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.651 3.415 -3.990 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.957 2.151 -4.722 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.403 2.722 -6.283 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -11.209 1.642 -5.958 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.637 1.182 -4.322 1.00 0.00 H new ATOM 153 N VAL A 12 -12.873 5.111 -6.546 1.00 0.00 N ATOM 154 CA VAL A 12 -12.521 6.048 -7.600 1.00 0.00 C ATOM 155 C VAL A 12 -11.866 7.284 -6.979 1.00 0.00 C ATOM 156 O VAL A 12 -11.156 8.023 -7.660 1.00 0.00 O ATOM 157 CB VAL A 12 -13.757 6.382 -8.437 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.828 7.063 -7.585 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.384 7.247 -9.644 1.00 0.00 C ATOM 0 H VAL A 12 -13.844 4.799 -6.559 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.795 5.603 -8.281 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.172 5.446 -8.811 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.696 7.290 -8.204 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -15.125 6.398 -6.774 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -14.428 7.987 -7.168 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.280 7.470 -10.223 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.933 8.178 -9.299 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.672 6.710 -10.271 1.00 0.00 H new ATOM 169 N HIS A 13 -12.130 7.472 -5.694 1.00 0.00 N ATOM 170 CA HIS A 13 -11.576 8.606 -4.974 1.00 0.00 C ATOM 171 C HIS A 13 -10.175 8.258 -4.468 1.00 0.00 C ATOM 172 O HIS A 13 -9.179 8.755 -4.993 1.00 0.00 O ATOM 173 CB HIS A 13 -12.518 9.051 -3.854 1.00 0.00 C ATOM 174 CG HIS A 13 -13.195 10.376 -4.111 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.369 10.753 -3.483 1.00 0.00 N ATOM 176 CD2 HIS A 13 -12.850 11.410 -4.933 1.00 0.00 C ATOM 177 CE1 HIS A 13 -14.707 11.959 -3.915 1.00 0.00 C ATOM 178 NE2 HIS A 13 -13.763 12.364 -4.815 1.00 0.00 N ATOM 0 H HIS A 13 -12.720 6.858 -5.133 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.480 9.457 -5.648 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.281 8.286 -3.710 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -11.954 9.117 -2.924 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -14.887 10.197 -2.803 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -11.980 11.445 -5.572 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.576 12.523 -3.609 1.00 0.00 H new ATOM 186 N HIS A 14 -10.143 7.406 -3.454 1.00 0.00 N ATOM 187 CA HIS A 14 -8.880 6.984 -2.870 1.00 0.00 C ATOM 188 C HIS A 14 -7.754 7.182 -3.887 1.00 0.00 C ATOM 189 O HIS A 14 -6.808 7.927 -3.634 1.00 0.00 O ATOM 190 CB HIS A 14 -8.972 5.546 -2.358 1.00 0.00 C ATOM 191 CG HIS A 14 -7.858 5.159 -1.414 1.00 0.00 C ATOM 192 ND1 HIS A 14 -6.724 5.825 -1.052 1.00 0.00 N flip ATOM 193 CD2 HIS A 14 -7.843 3.958 -0.725 1.00 0.00 C flip ATOM 194 CE1 HIS A 14 -6.054 5.072 -0.188 1.00 0.00 C flip ATOM 195 NE2 HIS A 14 -6.745 3.914 0.015 1.00 0.00 N flip ATOM 0 H HIS A 14 -10.971 6.996 -3.022 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.651 7.602 -2.002 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.927 5.412 -1.851 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -8.965 4.866 -3.210 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -8.598 3.188 -0.781 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.115 5.334 0.278 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.466 3.149 0.629 1.00 0.00 H new ATOM 203 N GLN A 15 -7.893 6.501 -5.015 1.00 0.00 N ATOM 204 CA GLN A 15 -6.898 6.591 -6.071 1.00 0.00 C ATOM 205 C GLN A 15 -6.543 8.055 -6.341 1.00 0.00 C ATOM 206 O GLN A 15 -5.601 8.342 -7.077 1.00 0.00 O ATOM 207 CB GLN A 15 -7.388 5.901 -7.345 1.00 0.00 C ATOM 208 CG GLN A 15 -6.210 5.391 -8.179 1.00 0.00 C ATOM 209 CD GLN A 15 -6.145 3.863 -8.160 1.00 0.00 C ATOM 210 OE1 GLN A 15 -5.230 3.262 -7.622 1.00 0.00 O ATOM 211 NE2 GLN A 15 -7.164 3.270 -8.774 1.00 0.00 N ATOM 0 H GLN A 15 -8.679 5.885 -5.221 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.997 6.074 -5.741 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.041 5.068 -7.084 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.982 6.599 -7.936 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.309 5.741 -9.206 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.279 5.803 -7.790 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.898 3.833 -9.204 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.212 2.252 -8.815 1.00 0.00 H new ATOM 218 N LYS A 16 -7.318 8.940 -5.732 1.00 0.00 N ATOM 219 CA LYS A 16 -7.097 10.367 -5.898 1.00 0.00 C ATOM 220 C LYS A 16 -5.613 10.620 -6.172 1.00 0.00 C ATOM 221 O LYS A 16 -5.264 11.504 -6.952 1.00 0.00 O ATOM 222 CB LYS A 16 -7.641 11.137 -4.693 1.00 0.00 C ATOM 223 CG LYS A 16 -6.503 11.779 -3.894 1.00 0.00 C ATOM 224 CD LYS A 16 -6.455 11.225 -2.469 1.00 0.00 C ATOM 225 CE LYS A 16 -5.414 10.110 -2.349 1.00 0.00 C ATOM 226 NZ LYS A 16 -5.676 9.284 -1.150 1.00 0.00 N ATOM 0 H LYS A 16 -8.099 8.697 -5.123 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.649 10.741 -6.761 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.333 11.908 -5.032 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.206 10.462 -4.050 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.552 11.592 -4.393 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.640 12.860 -3.864 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.216 12.027 -1.771 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.437 10.842 -2.191 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.438 9.484 -3.241 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.415 10.542 -2.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.773 9.015 -0.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.244 9.829 -0.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.196 8.427 -1.426 1.00 0.00 H new ATOM 236 N LEU A 17 -4.779 9.829 -5.513 1.00 0.00 N ATOM 237 CA LEU A 17 -3.340 9.957 -5.674 1.00 0.00 C ATOM 238 C LEU A 17 -2.685 8.590 -5.471 1.00 0.00 C ATOM 239 O LEU A 17 -1.583 8.346 -5.959 1.00 0.00 O ATOM 240 CB LEU A 17 -2.792 11.046 -4.750 1.00 0.00 C ATOM 241 CG LEU A 17 -2.577 12.420 -5.387 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.817 13.539 -4.371 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.192 12.518 -6.030 1.00 0.00 C ATOM 0 H LEU A 17 -5.072 9.097 -4.866 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.097 10.280 -6.686 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.477 11.160 -3.910 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.841 10.704 -4.342 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.310 12.544 -6.184 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.658 14.505 -4.850 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.841 13.482 -4.002 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.124 13.428 -3.537 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.066 13.505 -6.475 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.426 12.363 -5.270 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.095 11.756 -6.804 1.00 0.00 H new ATOM 254 N VAL A 18 -3.391 7.732 -4.748 1.00 0.00 N ATOM 255 CA VAL A 18 -2.892 6.396 -4.474 1.00 0.00 C ATOM 256 C VAL A 18 -2.061 5.912 -5.663 1.00 0.00 C ATOM 257 O VAL A 18 -0.833 5.857 -5.586 1.00 0.00 O ATOM 258 CB VAL A 18 -4.056 5.461 -4.140 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.594 4.309 -3.246 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.209 6.230 -3.492 1.00 0.00 C ATOM 0 H VAL A 18 -4.305 7.937 -4.344 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.238 6.405 -3.602 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.422 5.034 -5.074 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.440 3.659 -3.023 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.822 3.736 -3.760 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.190 4.709 -2.316 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.023 5.542 -3.265 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.862 6.698 -2.571 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.565 6.999 -4.178 1.00 0.00 H new ATOM 270 N PHE A 19 -2.761 5.575 -6.737 1.00 0.00 N ATOM 271 CA PHE A 19 -2.101 5.098 -7.940 1.00 0.00 C ATOM 272 C PHE A 19 -0.900 5.977 -8.292 1.00 0.00 C ATOM 273 O PHE A 19 0.011 5.538 -8.993 1.00 0.00 O ATOM 274 CB PHE A 19 -3.127 5.180 -9.073 1.00 0.00 C ATOM 275 CG PHE A 19 -3.435 6.606 -9.531 1.00 0.00 C ATOM 276 CD1 PHE A 19 -3.632 7.588 -8.611 1.00 0.00 C ATOM 277 CD2 PHE A 19 -3.515 6.893 -10.858 1.00 0.00 C ATOM 278 CE1 PHE A 19 -3.919 8.913 -9.036 1.00 0.00 C ATOM 279 CE2 PHE A 19 -3.803 8.217 -11.283 1.00 0.00 C ATOM 280 CZ PHE A 19 -3.998 9.200 -10.363 1.00 0.00 C ATOM 0 H PHE A 19 -3.778 5.623 -6.799 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.740 4.081 -7.789 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.759 4.607 -9.924 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.053 4.706 -8.746 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.570 7.361 -7.557 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.359 6.113 -11.589 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.074 9.693 -8.305 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.867 8.444 -12.337 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.215 10.207 -10.686 1.00 0.00 H new ATOM 289 N PHE A 20 -0.934 7.203 -7.789 1.00 0.00 N ATOM 290 CA PHE A 20 0.140 8.147 -8.042 1.00 0.00 C ATOM 291 C PHE A 20 1.229 8.037 -6.972 1.00 0.00 C ATOM 292 O PHE A 20 2.355 7.646 -7.267 1.00 0.00 O ATOM 293 CB PHE A 20 -0.473 9.548 -7.988 1.00 0.00 C ATOM 294 CG PHE A 20 0.261 10.582 -8.843 1.00 0.00 C ATOM 295 CD1 PHE A 20 1.613 10.519 -8.975 1.00 0.00 C ATOM 296 CD2 PHE A 20 -0.438 11.564 -9.471 1.00 0.00 C ATOM 297 CE1 PHE A 20 2.295 11.479 -9.768 1.00 0.00 C ATOM 298 CE2 PHE A 20 0.244 12.524 -10.265 1.00 0.00 C ATOM 299 CZ PHE A 20 1.597 12.461 -10.397 1.00 0.00 C ATOM 0 H PHE A 20 -1.690 7.564 -7.207 1.00 0.00 H new ATOM 0 HA PHE A 20 0.597 7.941 -9.010 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.511 9.492 -8.316 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.483 9.889 -6.953 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.168 9.738 -8.476 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.512 11.614 -9.366 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.369 11.429 -9.871 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.311 13.304 -10.764 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.116 13.191 -11.001 1.00 0.00 H new ATOM 308 N ALA A 21 0.852 8.390 -5.752 1.00 0.00 N ATOM 309 CA ALA A 21 1.781 8.336 -4.636 1.00 0.00 C ATOM 310 C ALA A 21 2.187 6.883 -4.386 1.00 0.00 C ATOM 311 O ALA A 21 3.310 6.611 -3.965 1.00 0.00 O ATOM 312 CB ALA A 21 1.141 8.983 -3.406 1.00 0.00 C ATOM 0 H ALA A 21 -0.085 8.715 -5.512 1.00 0.00 H new ATOM 0 HA ALA A 21 2.687 8.897 -4.864 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.838 8.942 -2.569 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.899 10.023 -3.626 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.229 8.446 -3.145 1.00 0.00 H new ATOM 318 N GLU A 22 1.249 5.985 -4.655 1.00 0.00 N ATOM 319 CA GLU A 22 1.495 4.566 -4.465 1.00 0.00 C ATOM 320 C GLU A 22 2.406 4.032 -5.571 1.00 0.00 C ATOM 321 O GLU A 22 3.031 2.984 -5.414 1.00 0.00 O ATOM 322 CB GLU A 22 0.182 3.784 -4.411 1.00 0.00 C ATOM 323 CG GLU A 22 0.297 2.583 -3.469 1.00 0.00 C ATOM 324 CD GLU A 22 1.724 2.031 -3.456 1.00 0.00 C ATOM 325 OE1 GLU A 22 2.512 2.514 -2.614 1.00 0.00 O ATOM 326 OE2 GLU A 22 1.994 1.140 -4.290 1.00 0.00 O ATOM 0 H GLU A 22 0.318 6.214 -5.003 1.00 0.00 H new ATOM 0 HA GLU A 22 2.000 4.430 -3.509 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.622 4.439 -4.075 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.083 3.442 -5.411 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.008 2.879 -2.460 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.396 1.802 -3.783 1.00 0.00 H new ATOM 331 N ASP A 23 2.453 4.775 -6.667 1.00 0.00 N ATOM 332 CA ASP A 23 3.276 4.390 -7.801 1.00 0.00 C ATOM 333 C ASP A 23 4.694 4.931 -7.603 1.00 0.00 C ATOM 334 O ASP A 23 5.666 4.189 -7.715 1.00 0.00 O ATOM 335 CB ASP A 23 2.726 4.970 -9.105 1.00 0.00 C ATOM 336 CG ASP A 23 1.891 4.000 -9.943 1.00 0.00 C ATOM 337 OD1 ASP A 23 2.016 2.781 -9.693 1.00 0.00 O ATOM 338 OD2 ASP A 23 1.146 4.498 -10.814 1.00 0.00 O ATOM 0 H ASP A 23 1.933 5.643 -6.794 1.00 0.00 H new ATOM 0 HA ASP A 23 3.275 3.302 -7.863 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.115 5.841 -8.868 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.562 5.322 -9.710 1.00 0.00 H new ATOM 342 N VAL A 24 4.764 6.221 -7.311 1.00 0.00 N ATOM 343 CA VAL A 24 6.046 6.872 -7.096 1.00 0.00 C ATOM 344 C VAL A 24 6.835 6.094 -6.042 1.00 0.00 C ATOM 345 O VAL A 24 7.922 5.590 -6.321 1.00 0.00 O ATOM 346 CB VAL A 24 5.833 8.340 -6.722 1.00 0.00 C ATOM 347 CG1 VAL A 24 4.858 8.470 -5.548 1.00 0.00 C ATOM 348 CG2 VAL A 24 7.165 9.025 -6.409 1.00 0.00 C ATOM 0 H VAL A 24 3.954 6.834 -7.218 1.00 0.00 H new ATOM 0 HA VAL A 24 6.635 6.868 -8.013 1.00 0.00 H new ATOM 0 HB VAL A 24 5.392 8.845 -7.581 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.724 9.523 -5.302 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.897 8.036 -5.824 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.259 7.943 -4.682 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.985 10.067 -6.146 1.00 0.00 H new ATOM 0 HG22 VAL A 24 7.647 8.518 -5.573 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.813 8.978 -7.284 1.00 0.00 H new ATOM 358 N GLY A 25 6.261 6.023 -4.850 1.00 0.00 N ATOM 359 CA GLY A 25 6.897 5.316 -3.751 1.00 0.00 C ATOM 360 C GLY A 25 7.062 3.831 -4.078 1.00 0.00 C ATOM 361 O GLY A 25 7.891 3.148 -3.478 1.00 0.00 O ATOM 0 H GLY A 25 5.361 6.444 -4.621 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.872 5.757 -3.546 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.299 5.429 -2.847 1.00 0.00 H new ATOM 365 N SER A 26 6.260 3.373 -5.029 1.00 0.00 N ATOM 366 CA SER A 26 6.306 1.981 -5.441 1.00 0.00 C ATOM 367 C SER A 26 7.752 1.564 -5.715 1.00 0.00 C ATOM 368 O SER A 26 8.279 0.668 -5.059 1.00 0.00 O ATOM 369 CB SER A 26 5.442 1.746 -6.682 1.00 0.00 C ATOM 370 OG SER A 26 6.217 1.733 -7.877 1.00 0.00 O ATOM 0 H SER A 26 5.575 3.942 -5.526 1.00 0.00 H new ATOM 0 HA SER A 26 5.906 1.371 -4.631 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.914 0.798 -6.582 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.685 2.527 -6.750 1.00 0.00 H new ATOM 0 HG SER A 26 6.282 2.643 -8.235 1.00 0.00 H new ATOM 375 N ASN A 27 8.353 2.235 -6.688 1.00 0.00 N ATOM 376 CA ASN A 27 9.729 1.946 -7.057 1.00 0.00 C ATOM 377 C ASN A 27 9.786 0.598 -7.777 1.00 0.00 C ATOM 378 O ASN A 27 10.335 0.498 -8.873 1.00 0.00 O ATOM 379 CB ASN A 27 10.625 1.860 -5.819 1.00 0.00 C ATOM 380 CG ASN A 27 12.097 1.736 -6.216 1.00 0.00 C ATOM 381 OD1 ASN A 27 12.576 2.383 -7.133 1.00 0.00 O ATOM 382 ND2 ASN A 27 12.785 0.871 -5.477 1.00 0.00 N ATOM 0 H ASN A 27 7.912 2.977 -7.231 1.00 0.00 H new ATOM 0 HA ASN A 27 10.082 2.751 -7.702 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.485 2.747 -5.202 1.00 0.00 H new ATOM 0 HB3 ASN A 27 10.334 1.001 -5.214 1.00 0.00 H new ATOM 0 HD21 ASN A 27 13.776 0.716 -5.663 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.322 0.362 -4.724 1.00 0.00 H new ATOM 388 N LYS A 28 9.212 -0.408 -7.130 1.00 0.00 N ATOM 389 CA LYS A 28 9.191 -1.746 -7.696 1.00 0.00 C ATOM 390 C LYS A 28 8.920 -1.656 -9.198 1.00 0.00 C ATOM 391 O LYS A 28 9.742 -2.084 -10.008 1.00 0.00 O ATOM 392 CB LYS A 28 8.196 -2.630 -6.942 1.00 0.00 C ATOM 393 CG LYS A 28 8.632 -2.833 -5.490 1.00 0.00 C ATOM 394 CD LYS A 28 9.043 -4.285 -5.239 1.00 0.00 C ATOM 395 CE LYS A 28 9.938 -4.395 -4.004 1.00 0.00 C ATOM 396 NZ LYS A 28 10.539 -5.746 -3.918 1.00 0.00 N ATOM 0 H LYS A 28 8.759 -0.322 -6.220 1.00 0.00 H new ATOM 0 HA LYS A 28 10.162 -2.226 -7.577 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.207 -2.173 -6.968 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.114 -3.597 -7.439 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.467 -2.170 -5.261 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.816 -2.561 -4.820 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.154 -4.900 -5.104 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.570 -4.673 -6.110 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.725 -3.643 -4.050 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.355 -4.192 -3.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 11.144 -5.804 -3.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.784 -6.458 -3.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.112 -5.926 -4.767 1.00 0.00 H new ATOM 406 N GLY A 29 7.764 -1.097 -9.526 1.00 0.00 N ATOM 407 CA GLY A 29 7.374 -0.945 -10.918 1.00 0.00 C ATOM 408 C GLY A 29 8.326 -0.002 -11.654 1.00 0.00 C ATOM 409 O GLY A 29 8.601 -0.191 -12.838 1.00 0.00 O ATOM 0 H GLY A 29 7.085 -0.744 -8.852 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.371 -1.919 -11.407 1.00 0.00 H new ATOM 0 HA3 GLY A 29 6.357 -0.557 -10.974 1.00 0.00 H new ATOM 413 N ALA A 30 8.804 0.995 -10.923 1.00 0.00 N ATOM 414 CA ALA A 30 9.719 1.970 -11.493 1.00 0.00 C ATOM 415 C ALA A 30 11.053 1.288 -11.804 1.00 0.00 C ATOM 416 O ALA A 30 11.975 1.923 -12.312 1.00 0.00 O ATOM 417 CB ALA A 30 9.878 3.146 -10.527 1.00 0.00 C ATOM 0 H ALA A 30 8.575 1.149 -9.941 1.00 0.00 H new ATOM 0 HA ALA A 30 9.324 2.367 -12.428 1.00 0.00 H new ATOM 0 HB1 ALA A 30 10.564 3.877 -10.954 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.908 3.613 -10.360 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.276 2.786 -9.578 1.00 0.00 H new ATOM 423 N ILE A 31 11.113 0.004 -11.486 1.00 0.00 N ATOM 424 CA ILE A 31 12.319 -0.772 -11.725 1.00 0.00 C ATOM 425 C ILE A 31 12.074 -1.744 -12.882 1.00 0.00 C ATOM 426 O ILE A 31 13.018 -2.303 -13.438 1.00 0.00 O ATOM 427 CB ILE A 31 12.782 -1.454 -10.437 1.00 0.00 C ATOM 428 CG1 ILE A 31 13.574 -0.483 -9.557 1.00 0.00 C ATOM 429 CG2 ILE A 31 13.577 -2.726 -10.744 1.00 0.00 C ATOM 430 CD1 ILE A 31 13.147 -0.599 -8.093 1.00 0.00 C ATOM 0 H ILE A 31 10.346 -0.520 -11.065 1.00 0.00 H new ATOM 0 HA ILE A 31 13.139 -0.119 -12.024 1.00 0.00 H new ATOM 0 HB ILE A 31 11.899 -1.754 -9.873 1.00 0.00 H new ATOM 0 HG12 ILE A 31 14.640 -0.692 -9.646 1.00 0.00 H new ATOM 0 HG13 ILE A 31 13.419 0.538 -9.905 1.00 0.00 H new ATOM 0 HG21 ILE A 31 13.894 -3.191 -9.811 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.950 -3.422 -11.301 1.00 0.00 H new ATOM 0 HG23 ILE A 31 14.454 -2.472 -11.339 1.00 0.00 H new ATOM 0 HD11 ILE A 31 13.724 0.101 -7.489 1.00 0.00 H new ATOM 0 HD12 ILE A 31 12.086 -0.366 -8.004 1.00 0.00 H new ATOM 0 HD13 ILE A 31 13.326 -1.615 -7.741 1.00 0.00 H new ATOM 441 N ILE A 32 10.802 -1.916 -13.209 1.00 0.00 N ATOM 442 CA ILE A 32 10.421 -2.810 -14.289 1.00 0.00 C ATOM 443 C ILE A 32 10.701 -4.255 -13.871 1.00 0.00 C ATOM 444 O ILE A 32 9.777 -5.055 -13.735 1.00 0.00 O ATOM 445 CB ILE A 32 11.112 -2.401 -15.592 1.00 0.00 C ATOM 446 CG1 ILE A 32 10.135 -1.693 -16.532 1.00 0.00 C ATOM 447 CG2 ILE A 32 11.779 -3.606 -16.260 1.00 0.00 C ATOM 448 CD1 ILE A 32 10.872 -0.728 -17.464 1.00 0.00 C ATOM 0 H ILE A 32 10.022 -1.451 -12.745 1.00 0.00 H new ATOM 0 HA ILE A 32 9.351 -2.736 -14.486 1.00 0.00 H new ATOM 0 HB ILE A 32 11.901 -1.688 -15.351 1.00 0.00 H new ATOM 0 HG12 ILE A 32 9.593 -2.432 -17.122 1.00 0.00 H new ATOM 0 HG13 ILE A 32 9.395 -1.146 -15.948 1.00 0.00 H new ATOM 0 HG21 ILE A 32 12.263 -3.288 -17.184 1.00 0.00 H new ATOM 0 HG22 ILE A 32 12.525 -4.029 -15.587 1.00 0.00 H new ATOM 0 HG23 ILE A 32 11.025 -4.360 -16.486 1.00 0.00 H new ATOM 0 HD11 ILE A 32 10.154 -0.238 -18.122 1.00 0.00 H new ATOM 0 HD12 ILE A 32 11.393 0.024 -16.871 1.00 0.00 H new ATOM 0 HD13 ILE A 32 11.594 -1.282 -18.064 1.00 0.00 H new ATOM 459 N GLY A 33 11.979 -4.544 -13.680 1.00 0.00 N ATOM 460 CA GLY A 33 12.393 -5.879 -13.279 1.00 0.00 C ATOM 461 C GLY A 33 11.343 -6.919 -13.675 1.00 0.00 C ATOM 462 O GLY A 33 10.842 -6.904 -14.798 1.00 0.00 O ATOM 0 H GLY A 33 12.742 -3.877 -13.795 1.00 0.00 H new ATOM 0 HA2 GLY A 33 13.347 -6.124 -13.746 1.00 0.00 H new ATOM 0 HA3 GLY A 33 12.549 -5.907 -12.201 1.00 0.00 H new ATOM 466 N LEU A 34 11.042 -7.798 -12.731 1.00 0.00 N ATOM 467 CA LEU A 34 10.061 -8.845 -12.967 1.00 0.00 C ATOM 468 C LEU A 34 8.656 -8.247 -12.882 1.00 0.00 C ATOM 469 O LEU A 34 7.667 -8.979 -12.847 1.00 0.00 O ATOM 470 CB LEU A 34 10.289 -10.018 -12.013 1.00 0.00 C ATOM 471 CG LEU A 34 10.757 -11.324 -12.657 1.00 0.00 C ATOM 472 CD1 LEU A 34 9.565 -12.184 -13.083 1.00 0.00 C ATOM 473 CD2 LEU A 34 11.711 -11.051 -13.822 1.00 0.00 C ATOM 0 H LEU A 34 11.460 -7.807 -11.801 1.00 0.00 H new ATOM 0 HA LEU A 34 10.174 -9.255 -13.971 1.00 0.00 H new ATOM 0 HB2 LEU A 34 11.027 -9.718 -11.269 1.00 0.00 H new ATOM 0 HB3 LEU A 34 9.359 -10.212 -11.479 1.00 0.00 H new ATOM 0 HG LEU A 34 11.314 -11.891 -11.911 1.00 0.00 H new ATOM 0 HD11 LEU A 34 9.926 -13.106 -13.538 1.00 0.00 H new ATOM 0 HD12 LEU A 34 8.958 -12.423 -12.210 1.00 0.00 H new ATOM 0 HD13 LEU A 34 8.960 -11.636 -13.805 1.00 0.00 H new ATOM 0 HD21 LEU A 34 12.028 -11.997 -14.262 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.201 -10.453 -14.577 1.00 0.00 H new ATOM 0 HD23 LEU A 34 12.584 -10.509 -13.458 1.00 0.00 H new ATOM 484 N MET A 35 8.610 -6.923 -12.850 1.00 0.00 N ATOM 485 CA MET A 35 7.342 -6.219 -12.770 1.00 0.00 C ATOM 486 C MET A 35 6.624 -6.530 -11.454 1.00 0.00 C ATOM 487 O MET A 35 5.437 -6.244 -11.308 1.00 0.00 O ATOM 488 CB MET A 35 6.453 -6.632 -13.946 1.00 0.00 C ATOM 489 CG MET A 35 5.366 -7.609 -13.496 1.00 0.00 C ATOM 490 SD MET A 35 3.787 -6.779 -13.431 1.00 0.00 S ATOM 491 CE MET A 35 3.621 -6.297 -15.142 1.00 0.00 C ATOM 0 H MET A 35 9.432 -6.319 -12.878 1.00 0.00 H new ATOM 0 HA MET A 35 7.540 -5.148 -12.811 1.00 0.00 H new ATOM 0 HB2 MET A 35 5.992 -5.748 -14.386 1.00 0.00 H new ATOM 0 HB3 MET A 35 7.063 -7.094 -14.723 1.00 0.00 H new ATOM 0 HG2 MET A 35 5.315 -8.452 -14.186 1.00 0.00 H new ATOM 0 HG3 MET A 35 5.614 -8.014 -12.515 1.00 0.00 H new ATOM 0 HE1 MET A 35 2.581 -6.402 -15.450 1.00 0.00 H new ATOM 0 HE2 MET A 35 3.932 -5.259 -15.259 1.00 0.00 H new ATOM 0 HE3 MET A 35 4.249 -6.936 -15.763 1.00 0.00 H new ATOM 499 N VAL A 36 7.376 -7.114 -10.532 1.00 0.00 N ATOM 500 CA VAL A 36 6.825 -7.467 -9.234 1.00 0.00 C ATOM 501 C VAL A 36 6.133 -6.245 -8.629 1.00 0.00 C ATOM 502 O VAL A 36 5.266 -6.382 -7.765 1.00 0.00 O ATOM 503 CB VAL A 36 7.927 -8.035 -8.336 1.00 0.00 C ATOM 504 CG1 VAL A 36 7.350 -8.537 -7.011 1.00 0.00 C ATOM 505 CG2 VAL A 36 8.702 -9.144 -9.052 1.00 0.00 C ATOM 0 H VAL A 36 8.360 -7.351 -10.658 1.00 0.00 H new ATOM 0 HA VAL A 36 6.072 -8.248 -9.338 1.00 0.00 H new ATOM 0 HB VAL A 36 8.626 -7.229 -8.113 1.00 0.00 H new ATOM 0 HG11 VAL A 36 8.154 -8.935 -6.392 1.00 0.00 H new ATOM 0 HG12 VAL A 36 6.865 -7.712 -6.489 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.619 -9.322 -7.206 1.00 0.00 H new ATOM 0 HG21 VAL A 36 9.479 -9.530 -8.392 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.019 -9.951 -9.319 1.00 0.00 H new ATOM 0 HG23 VAL A 36 9.161 -8.742 -9.956 1.00 0.00 H new ATOM 515 N GLY A 37 6.538 -5.077 -9.104 1.00 0.00 N ATOM 516 CA GLY A 37 5.967 -3.832 -8.622 1.00 0.00 C ATOM 517 C GLY A 37 4.547 -3.636 -9.158 1.00 0.00 C ATOM 518 O GLY A 37 3.887 -2.650 -8.831 1.00 0.00 O ATOM 0 H GLY A 37 7.257 -4.967 -9.819 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.951 -3.833 -7.532 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.595 -2.996 -8.931 1.00 0.00 H new ATOM 522 N GLY A 38 4.119 -4.590 -9.971 1.00 0.00 N ATOM 523 CA GLY A 38 2.790 -4.535 -10.555 1.00 0.00 C ATOM 524 C GLY A 38 1.925 -5.697 -10.063 1.00 0.00 C ATOM 525 O GLY A 38 0.934 -5.487 -9.365 1.00 0.00 O ATOM 0 H GLY A 38 4.669 -5.406 -10.239 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.315 -3.589 -10.297 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.865 -4.568 -11.642 1.00 0.00 H new ATOM 529 N VAL A 39 2.332 -6.899 -10.444 1.00 0.00 N ATOM 530 CA VAL A 39 1.608 -8.095 -10.050 1.00 0.00 C ATOM 531 C VAL A 39 1.356 -8.060 -8.541 1.00 0.00 C ATOM 532 O VAL A 39 0.582 -8.859 -8.018 1.00 0.00 O ATOM 533 CB VAL A 39 2.371 -9.342 -10.501 1.00 0.00 C ATOM 534 CG1 VAL A 39 1.616 -10.616 -10.118 1.00 0.00 C ATOM 535 CG2 VAL A 39 2.650 -9.302 -12.005 1.00 0.00 C ATOM 0 H VAL A 39 3.155 -7.070 -11.022 1.00 0.00 H new ATOM 0 HA VAL A 39 0.635 -8.131 -10.541 1.00 0.00 H new ATOM 0 HB VAL A 39 3.330 -9.352 -9.983 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.180 -11.487 -10.450 1.00 0.00 H new ATOM 0 HG12 VAL A 39 1.493 -10.655 -9.036 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.636 -10.615 -10.595 1.00 0.00 H new ATOM 0 HG21 VAL A 39 3.193 -10.200 -12.298 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.707 -9.255 -12.549 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.249 -8.422 -12.241 1.00 0.00 H new ATOM 545 N VAL A 40 2.027 -7.125 -7.885 1.00 0.00 N ATOM 546 CA VAL A 40 1.886 -6.975 -6.445 1.00 0.00 C ATOM 547 C VAL A 40 0.520 -7.510 -6.012 1.00 0.00 C ATOM 548 O VAL A 40 0.402 -8.664 -5.603 1.00 0.00 O ATOM 549 CB VAL A 40 2.110 -5.515 -6.047 1.00 0.00 C ATOM 550 CG1 VAL A 40 1.639 -5.260 -4.614 1.00 0.00 C ATOM 551 CG2 VAL A 40 3.578 -5.118 -6.221 1.00 0.00 C ATOM 0 H VAL A 40 2.669 -6.464 -8.322 1.00 0.00 H new ATOM 0 HA VAL A 40 2.644 -7.560 -5.924 1.00 0.00 H new ATOM 0 HB VAL A 40 1.513 -4.891 -6.712 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.809 -4.215 -4.356 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.575 -5.485 -4.535 1.00 0.00 H new ATOM 0 HG13 VAL A 40 2.196 -5.899 -3.929 1.00 0.00 H new ATOM 0 HG21 VAL A 40 3.710 -4.076 -5.931 1.00 0.00 H new ATOM 0 HG22 VAL A 40 4.203 -5.751 -5.592 1.00 0.00 H new ATOM 0 HG23 VAL A 40 3.868 -5.244 -7.264 1.00 0.00 H new ATOM 561 N ILE A 41 -0.479 -6.646 -6.118 1.00 0.00 N ATOM 562 CA ILE A 41 -1.833 -7.017 -5.743 1.00 0.00 C ATOM 563 C ILE A 41 -2.278 -8.218 -6.579 1.00 0.00 C ATOM 564 O ILE A 41 -1.745 -8.458 -7.662 1.00 0.00 O ATOM 565 CB ILE A 41 -2.768 -5.811 -5.851 1.00 0.00 C ATOM 566 CG1 ILE A 41 -2.074 -4.535 -5.373 1.00 0.00 C ATOM 567 CG2 ILE A 41 -4.079 -6.066 -5.103 1.00 0.00 C ATOM 568 CD1 ILE A 41 -1.784 -3.596 -6.546 1.00 0.00 C ATOM 0 H ILE A 41 -0.378 -5.690 -6.458 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.868 -7.325 -4.698 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.019 -5.666 -6.902 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -2.703 -4.026 -4.642 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.142 -4.791 -4.868 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -4.726 -5.194 -5.195 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -4.579 -6.935 -5.531 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -3.867 -6.251 -4.050 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.290 -2.696 -6.178 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -1.135 -4.099 -7.263 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.720 -3.323 -7.033 1.00 0.00 H new ATOM 579 N ALA A 42 -3.251 -8.943 -6.046 1.00 0.00 N ATOM 580 CA ALA A 42 -3.774 -10.113 -6.729 1.00 0.00 C ATOM 581 C ALA A 42 -5.173 -10.425 -6.197 1.00 0.00 C ATOM 582 O ALA A 42 -5.361 -10.593 -4.993 1.00 0.00 O ATOM 583 CB ALA A 42 -2.807 -11.283 -6.550 1.00 0.00 C ATOM 0 H ALA A 42 -3.691 -8.742 -5.148 1.00 0.00 H new ATOM 0 HA ALA A 42 -3.863 -9.926 -7.799 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -3.200 -12.161 -7.063 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.836 -11.021 -6.971 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.694 -11.503 -5.488 1.00 0.00 H new TER 589 ALA A 42