USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 441 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 51 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 151:sc= -0.534 (180deg=-1.64!) USER MOD Single : A 1 MET N :NH3+ 152:sc= -0.139 (180deg=-1.09) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0.955 K(o=0.96,f=-0.21) USER MOD Single : A 19 THR OG1 : rot 103:sc= 1.18 USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=-0.004) USER MOD Single : A 34 SER OG : rot 105:sc= 1.21 USER MOD Single : A 35 THR OG1 : rot 73:sc= 0.542 USER MOD Single : A 39 ASN : amide:sc= -0.33 K(o=-0.33,f=-1.6) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.243 USER MOD Single : A 47 LYS NZ :NH3+ -121:sc= -0.579 (180deg=-1.6!) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.820 -36.213 -3.995 1.00 0.00 N ATOM 2 CA MET A 1 -1.714 -35.855 -2.557 1.00 0.00 C ATOM 3 C MET A 1 -1.362 -34.382 -2.380 1.00 0.00 C ATOM 4 O MET A 1 -1.037 -33.692 -3.347 1.00 0.00 O ATOM 5 CB MET A 1 -0.640 -36.735 -1.914 1.00 0.00 C ATOM 6 CG MET A 1 0.685 -36.718 -2.657 1.00 0.00 C ATOM 7 SD MET A 1 1.881 -37.879 -1.970 1.00 0.00 S ATOM 8 CE MET A 1 0.903 -39.378 -1.911 1.00 0.00 C ATOM 0 H1 MET A 1 -1.587 -37.219 -4.120 1.00 0.00 H new ATOM 0 H2 MET A 1 -2.790 -36.038 -4.326 1.00 0.00 H new ATOM 0 H3 MET A 1 -1.156 -35.633 -4.547 1.00 0.00 H new ATOM 0 HA MET A 1 -2.677 -36.023 -2.075 1.00 0.00 H new ATOM 0 HB2 MET A 1 -0.476 -36.403 -0.889 1.00 0.00 H new ATOM 0 HB3 MET A 1 -1.005 -37.761 -1.863 1.00 0.00 H new ATOM 0 HG2 MET A 1 0.512 -36.959 -3.706 1.00 0.00 H new ATOM 0 HG3 MET A 1 1.102 -35.711 -2.625 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.557 -40.244 -2.016 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.379 -39.433 -0.957 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.177 -39.371 -2.724 1.00 0.00 H new ATOM 18 N TRP A 2 -1.427 -33.908 -1.136 1.00 0.00 N ATOM 19 CA TRP A 2 -1.118 -32.515 -0.810 1.00 0.00 C ATOM 20 C TRP A 2 -1.632 -31.557 -1.886 1.00 0.00 C ATOM 21 O TRP A 2 -0.867 -30.785 -2.464 1.00 0.00 O ATOM 22 CB TRP A 2 0.393 -32.339 -0.632 1.00 0.00 C ATOM 23 CG TRP A 2 0.844 -32.484 0.789 1.00 0.00 C ATOM 24 CD1 TRP A 2 1.510 -33.546 1.333 1.00 0.00 C ATOM 25 CD2 TRP A 2 0.662 -31.538 1.849 1.00 0.00 C ATOM 26 NE1 TRP A 2 1.753 -33.316 2.666 1.00 0.00 N ATOM 27 CE2 TRP A 2 1.243 -32.091 3.006 1.00 0.00 C ATOM 28 CE3 TRP A 2 0.067 -30.276 1.931 1.00 0.00 C ATOM 29 CZ2 TRP A 2 1.244 -31.426 4.229 1.00 0.00 C ATOM 30 CZ3 TRP A 2 0.068 -29.617 3.146 1.00 0.00 C ATOM 31 CH2 TRP A 2 0.653 -30.192 4.281 1.00 0.00 C ATOM 0 H TRP A 2 -1.693 -34.474 -0.330 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.625 -32.272 0.124 1.00 0.00 H new ATOM 0 HB2 TRP A 2 0.912 -33.074 -1.247 1.00 0.00 H new ATOM 0 HB3 TRP A 2 0.683 -31.354 -0.999 1.00 0.00 H new ATOM 0 HD1 TRP A 2 1.802 -34.435 0.795 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.235 -33.954 3.299 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.385 -29.824 1.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.695 -31.868 5.105 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.390 -28.642 3.221 1.00 0.00 H new ATOM 0 HH2 TRP A 2 0.638 -29.651 5.216 1.00 0.00 H new ATOM 42 N ARG A 3 -2.935 -31.615 -2.147 1.00 0.00 N ATOM 43 CA ARG A 3 -3.553 -30.754 -3.150 1.00 0.00 C ATOM 44 C ARG A 3 -2.884 -30.931 -4.511 1.00 0.00 C ATOM 45 O ARG A 3 -2.680 -29.962 -5.244 1.00 0.00 O ATOM 46 CB ARG A 3 -3.471 -29.290 -2.714 1.00 0.00 C ATOM 47 CG ARG A 3 -4.546 -28.891 -1.717 1.00 0.00 C ATOM 48 CD ARG A 3 -4.550 -27.391 -1.471 1.00 0.00 C ATOM 49 NE ARG A 3 -5.447 -26.690 -2.385 1.00 0.00 N ATOM 50 CZ ARG A 3 -6.775 -26.756 -2.318 1.00 0.00 C ATOM 51 NH1 ARG A 3 -7.363 -27.491 -1.382 1.00 0.00 N ATOM 52 NH2 ARG A 3 -7.517 -26.086 -3.189 1.00 0.00 N ATOM 0 H ARG A 3 -3.582 -32.249 -1.678 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.600 -31.041 -3.243 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -2.492 -29.105 -2.273 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -3.549 -28.652 -3.595 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.522 -29.202 -2.089 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.382 -29.415 -0.775 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -4.853 -27.193 -0.443 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -3.538 -27.002 -1.586 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.032 -26.116 -3.118 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -6.797 -28.009 -0.710 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.381 -27.538 -1.335 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.070 -25.520 -3.910 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.534 -26.137 -3.138 1.00 0.00 H new ATOM 66 N ILE A 4 -2.540 -32.173 -4.841 1.00 0.00 N ATOM 67 CA ILE A 4 -1.891 -32.477 -6.113 1.00 0.00 C ATOM 68 C ILE A 4 -0.688 -31.567 -6.345 1.00 0.00 C ATOM 69 O ILE A 4 -0.439 -31.126 -7.467 1.00 0.00 O ATOM 70 CB ILE A 4 -2.871 -32.327 -7.293 1.00 0.00 C ATOM 71 CG1 ILE A 4 -4.198 -33.022 -6.979 1.00 0.00 C ATOM 72 CG2 ILE A 4 -2.258 -32.896 -8.566 1.00 0.00 C ATOM 73 CD1 ILE A 4 -4.064 -34.514 -6.770 1.00 0.00 C ATOM 0 H ILE A 4 -2.700 -32.985 -4.245 1.00 0.00 H new ATOM 0 HA ILE A 4 -1.555 -33.513 -6.060 1.00 0.00 H new ATOM 0 HB ILE A 4 -3.067 -31.266 -7.448 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.630 -32.575 -6.083 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.897 -32.839 -7.795 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -2.962 -32.783 -9.391 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -1.338 -32.360 -8.798 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.035 -33.953 -8.422 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -5.043 -34.940 -6.552 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -3.662 -34.973 -7.673 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.391 -34.705 -5.935 1.00 0.00 H new ATOM 85 N TRP A 5 0.050 -31.293 -5.269 1.00 0.00 N ATOM 86 CA TRP A 5 1.233 -30.431 -5.325 1.00 0.00 C ATOM 87 C TRP A 5 1.058 -29.292 -6.329 1.00 0.00 C ATOM 88 O TRP A 5 2.011 -28.885 -6.994 1.00 0.00 O ATOM 89 CB TRP A 5 2.470 -31.255 -5.689 1.00 0.00 C ATOM 90 CG TRP A 5 2.396 -31.868 -7.053 1.00 0.00 C ATOM 91 CD1 TRP A 5 2.797 -31.302 -8.230 1.00 0.00 C ATOM 92 CD2 TRP A 5 1.889 -33.165 -7.385 1.00 0.00 C ATOM 93 NE1 TRP A 5 2.570 -32.169 -9.271 1.00 0.00 N ATOM 94 CE2 TRP A 5 2.013 -33.320 -8.778 1.00 0.00 C ATOM 95 CE3 TRP A 5 1.342 -34.213 -6.638 1.00 0.00 C ATOM 96 CZ2 TRP A 5 1.611 -34.478 -9.438 1.00 0.00 C ATOM 97 CZ3 TRP A 5 0.943 -35.362 -7.294 1.00 0.00 C ATOM 98 CH2 TRP A 5 1.080 -35.486 -8.683 1.00 0.00 C ATOM 0 H TRP A 5 -0.153 -31.659 -4.339 1.00 0.00 H new ATOM 0 HA TRP A 5 1.364 -29.991 -4.337 1.00 0.00 H new ATOM 0 HB2 TRP A 5 3.352 -30.617 -5.633 1.00 0.00 H new ATOM 0 HB3 TRP A 5 2.601 -32.046 -4.950 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.229 -30.317 -8.328 1.00 0.00 H new ATOM 0 HE1 TRP A 5 2.782 -31.986 -10.252 1.00 0.00 H new ATOM 0 HE3 TRP A 5 1.233 -34.126 -5.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.715 -34.576 -10.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 0.519 -36.177 -6.727 1.00 0.00 H new ATOM 0 HH2 TRP A 5 0.759 -36.397 -9.167 1.00 0.00 H new ATOM 109 N GLN A 6 -0.165 -28.781 -6.429 1.00 0.00 N ATOM 110 CA GLN A 6 -0.464 -27.689 -7.348 1.00 0.00 C ATOM 111 C GLN A 6 -1.893 -27.183 -7.146 1.00 0.00 C ATOM 112 O GLN A 6 -2.116 -26.218 -6.418 1.00 0.00 O ATOM 113 CB GLN A 6 -0.250 -28.140 -8.797 1.00 0.00 C ATOM 114 CG GLN A 6 -0.617 -27.084 -9.827 1.00 0.00 C ATOM 115 CD GLN A 6 -0.727 -27.650 -11.230 1.00 0.00 C ATOM 116 OE1 GLN A 6 0.178 -27.490 -12.049 1.00 0.00 O ATOM 117 NE2 GLN A 6 -1.839 -28.318 -11.513 1.00 0.00 N ATOM 0 H GLN A 6 -0.965 -29.106 -5.885 1.00 0.00 H new ATOM 0 HA GLN A 6 0.218 -26.865 -7.136 1.00 0.00 H new ATOM 0 HB2 GLN A 6 0.796 -28.417 -8.931 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -0.844 -29.036 -8.981 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.566 -26.625 -9.549 1.00 0.00 H new ATOM 0 HG3 GLN A 6 0.134 -26.294 -9.816 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.563 -28.426 -10.803 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.969 -28.723 -12.440 1.00 0.00 H new ATOM 126 N LEU A 7 -2.855 -27.841 -7.793 1.00 0.00 N ATOM 127 CA LEU A 7 -4.260 -27.457 -7.684 1.00 0.00 C ATOM 128 C LEU A 7 -4.463 -25.993 -8.075 1.00 0.00 C ATOM 129 O LEU A 7 -4.815 -25.689 -9.215 1.00 0.00 O ATOM 130 CB LEU A 7 -4.772 -27.699 -6.260 1.00 0.00 C ATOM 131 CG LEU A 7 -5.491 -29.032 -6.047 1.00 0.00 C ATOM 132 CD1 LEU A 7 -6.067 -29.108 -4.641 1.00 0.00 C ATOM 133 CD2 LEU A 7 -6.590 -29.222 -7.083 1.00 0.00 C ATOM 0 H LEU A 7 -2.685 -28.644 -8.399 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.831 -28.077 -8.375 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.928 -27.646 -5.573 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -5.452 -26.890 -5.993 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.764 -29.835 -6.167 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.575 -30.063 -4.507 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.261 -29.020 -3.912 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -6.778 -28.295 -4.495 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.089 -30.176 -6.914 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.315 -28.413 -6.997 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.154 -29.213 -8.082 1.00 0.00 H new ATOM 145 N PHE A 8 -4.238 -25.091 -7.124 1.00 0.00 N ATOM 146 CA PHE A 8 -4.393 -23.663 -7.371 1.00 0.00 C ATOM 147 C PHE A 8 -3.233 -22.880 -6.766 1.00 0.00 C ATOM 148 O PHE A 8 -3.352 -22.315 -5.678 1.00 0.00 O ATOM 149 CB PHE A 8 -5.718 -23.165 -6.792 1.00 0.00 C ATOM 150 CG PHE A 8 -6.869 -23.264 -7.752 1.00 0.00 C ATOM 151 CD1 PHE A 8 -7.343 -24.500 -8.161 1.00 0.00 C ATOM 152 CD2 PHE A 8 -7.476 -22.120 -8.246 1.00 0.00 C ATOM 153 CE1 PHE A 8 -8.401 -24.593 -9.045 1.00 0.00 C ATOM 154 CE2 PHE A 8 -8.534 -22.207 -9.130 1.00 0.00 C ATOM 155 CZ PHE A 8 -8.997 -23.447 -9.530 1.00 0.00 C ATOM 0 H PHE A 8 -3.947 -25.325 -6.175 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.394 -23.503 -8.449 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.952 -23.740 -5.896 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.602 -22.126 -6.483 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -6.881 -25.401 -7.785 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -7.118 -21.149 -7.936 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -8.761 -25.562 -9.356 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -8.999 -21.308 -9.508 1.00 0.00 H new ATOM 0 HZ PHE A 8 -9.824 -23.518 -10.221 1.00 0.00 H new ATOM 165 N ASP A 9 -2.111 -22.851 -7.477 1.00 0.00 N ATOM 166 CA ASP A 9 -0.926 -22.139 -7.012 1.00 0.00 C ATOM 167 C ASP A 9 -1.121 -20.624 -7.095 1.00 0.00 C ATOM 168 O ASP A 9 -0.762 -19.897 -6.170 1.00 0.00 O ATOM 169 CB ASP A 9 0.301 -22.553 -7.829 1.00 0.00 C ATOM 170 CG ASP A 9 0.404 -24.055 -8.002 1.00 0.00 C ATOM 171 OD1 ASP A 9 -0.570 -24.664 -8.493 1.00 0.00 O ATOM 172 OD2 ASP A 9 1.457 -24.624 -7.645 1.00 0.00 O ATOM 0 H ASP A 9 -1.997 -23.313 -8.379 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.766 -22.406 -5.967 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.257 -22.080 -8.810 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.202 -22.185 -7.338 1.00 0.00 H new ATOM 177 N PRO A 10 -1.692 -20.120 -8.205 1.00 0.00 N ATOM 178 CA PRO A 10 -1.923 -18.683 -8.384 1.00 0.00 C ATOM 179 C PRO A 10 -2.720 -18.075 -7.234 1.00 0.00 C ATOM 180 O PRO A 10 -2.475 -16.940 -6.832 1.00 0.00 O ATOM 181 CB PRO A 10 -2.723 -18.605 -9.687 1.00 0.00 C ATOM 182 CG PRO A 10 -2.377 -19.853 -10.422 1.00 0.00 C ATOM 183 CD PRO A 10 -2.154 -20.901 -9.370 1.00 0.00 C ATOM 0 HA PRO A 10 -0.988 -18.124 -8.410 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -3.794 -18.546 -9.491 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -2.455 -17.719 -10.263 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -3.181 -20.143 -11.099 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.483 -19.713 -11.030 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -3.069 -21.450 -9.149 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.411 -21.634 -9.683 1.00 0.00 H new ATOM 191 N ARG A 11 -3.678 -18.837 -6.713 1.00 0.00 N ATOM 192 CA ARG A 11 -4.517 -18.370 -5.612 1.00 0.00 C ATOM 193 C ARG A 11 -3.676 -17.961 -4.405 1.00 0.00 C ATOM 194 O ARG A 11 -3.587 -16.779 -4.069 1.00 0.00 O ATOM 195 CB ARG A 11 -5.510 -19.461 -5.207 1.00 0.00 C ATOM 196 CG ARG A 11 -6.458 -19.038 -4.095 1.00 0.00 C ATOM 197 CD ARG A 11 -5.823 -19.210 -2.725 1.00 0.00 C ATOM 198 NE ARG A 11 -6.780 -19.699 -1.735 1.00 0.00 N ATOM 199 CZ ARG A 11 -6.444 -20.089 -0.508 1.00 0.00 C ATOM 200 NH1 ARG A 11 -5.176 -20.049 -0.115 1.00 0.00 N ATOM 201 NH2 ARG A 11 -7.377 -20.520 0.329 1.00 0.00 N ATOM 0 H ARG A 11 -3.893 -19.781 -7.035 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.063 -17.492 -5.958 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.094 -19.752 -6.080 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.957 -20.343 -4.886 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.744 -17.996 -4.236 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.372 -19.629 -4.150 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.988 -19.907 -2.797 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.414 -18.256 -2.393 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.764 -19.744 -2.000 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.454 -19.718 -0.755 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.924 -20.349 0.827 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.352 -20.553 0.032 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.120 -20.819 1.270 1.00 0.00 H new ATOM 215 N GLN A 12 -3.063 -18.946 -3.754 1.00 0.00 N ATOM 216 CA GLN A 12 -2.235 -18.689 -2.579 1.00 0.00 C ATOM 217 C GLN A 12 -1.140 -17.678 -2.894 1.00 0.00 C ATOM 218 O GLN A 12 -0.914 -16.732 -2.138 1.00 0.00 O ATOM 219 CB GLN A 12 -1.607 -19.990 -2.073 1.00 0.00 C ATOM 220 CG GLN A 12 -1.041 -20.869 -3.176 1.00 0.00 C ATOM 221 CD GLN A 12 0.473 -20.957 -3.133 1.00 0.00 C ATOM 222 OE1 GLN A 12 1.064 -21.184 -2.077 1.00 0.00 O ATOM 223 NE2 GLN A 12 1.109 -20.777 -4.285 1.00 0.00 N ATOM 0 H GLN A 12 -3.124 -19.929 -4.020 1.00 0.00 H new ATOM 0 HA GLN A 12 -2.877 -18.275 -1.801 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.810 -19.748 -1.370 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.359 -20.555 -1.521 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -1.462 -21.871 -3.089 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -1.351 -20.476 -4.144 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.579 -20.591 -5.136 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.127 -20.825 -4.318 1.00 0.00 H new ATOM 232 N ALA A 13 -0.463 -17.883 -4.015 1.00 0.00 N ATOM 233 CA ALA A 13 0.608 -16.989 -4.433 1.00 0.00 C ATOM 234 C ALA A 13 0.080 -15.580 -4.684 1.00 0.00 C ATOM 235 O ALA A 13 0.798 -14.597 -4.499 1.00 0.00 O ATOM 236 CB ALA A 13 1.287 -17.530 -5.683 1.00 0.00 C ATOM 0 H ALA A 13 -0.636 -18.661 -4.652 1.00 0.00 H new ATOM 0 HA ALA A 13 1.340 -16.936 -3.627 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.086 -16.853 -5.985 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.706 -18.514 -5.473 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.556 -17.611 -6.488 1.00 0.00 H new ATOM 242 N LEU A 14 -1.181 -15.491 -5.101 1.00 0.00 N ATOM 243 CA LEU A 14 -1.805 -14.200 -5.376 1.00 0.00 C ATOM 244 C LEU A 14 -2.036 -13.426 -4.085 1.00 0.00 C ATOM 245 O LEU A 14 -1.753 -12.230 -4.008 1.00 0.00 O ATOM 246 CB LEU A 14 -3.133 -14.391 -6.111 1.00 0.00 C ATOM 247 CG LEU A 14 -3.033 -14.396 -7.637 1.00 0.00 C ATOM 248 CD1 LEU A 14 -4.239 -15.093 -8.248 1.00 0.00 C ATOM 249 CD2 LEU A 14 -2.912 -12.975 -8.167 1.00 0.00 C ATOM 0 H LEU A 14 -1.789 -16.295 -5.255 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.128 -13.628 -6.011 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.577 -15.332 -5.788 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.815 -13.596 -5.809 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.137 -14.947 -7.922 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.151 -15.087 -9.334 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.283 -16.123 -7.893 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.149 -14.569 -7.955 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.842 -12.997 -9.255 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.790 -12.400 -7.872 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.017 -12.508 -7.755 1.00 0.00 H new ATOM 261 N VAL A 15 -2.546 -14.113 -3.070 1.00 0.00 N ATOM 262 CA VAL A 15 -2.806 -13.481 -1.784 1.00 0.00 C ATOM 263 C VAL A 15 -1.500 -13.115 -1.085 1.00 0.00 C ATOM 264 O VAL A 15 -1.453 -12.174 -0.292 1.00 0.00 O ATOM 265 CB VAL A 15 -3.641 -14.393 -0.863 1.00 0.00 C ATOM 266 CG1 VAL A 15 -2.901 -15.690 -0.574 1.00 0.00 C ATOM 267 CG2 VAL A 15 -3.993 -13.672 0.430 1.00 0.00 C ATOM 0 H VAL A 15 -2.787 -15.103 -3.113 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.376 -12.573 -1.983 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.569 -14.641 -1.378 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.509 -16.318 0.078 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.709 -16.216 -1.509 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.954 -15.467 -0.083 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.582 -14.332 1.066 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.078 -13.389 0.950 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.572 -12.777 0.202 1.00 0.00 H new ATOM 277 N GLY A 16 -0.438 -13.855 -1.391 1.00 0.00 N ATOM 278 CA GLY A 16 0.850 -13.581 -0.789 1.00 0.00 C ATOM 279 C GLY A 16 1.481 -12.334 -1.361 1.00 0.00 C ATOM 280 O GLY A 16 1.825 -11.405 -0.630 1.00 0.00 O ATOM 0 H GLY A 16 -0.449 -14.638 -2.045 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.731 -13.467 0.288 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.514 -14.431 -0.948 1.00 0.00 H new ATOM 284 N LEU A 17 1.623 -12.311 -2.681 1.00 0.00 N ATOM 285 CA LEU A 17 2.203 -11.170 -3.363 1.00 0.00 C ATOM 286 C LEU A 17 1.357 -9.925 -3.134 1.00 0.00 C ATOM 287 O LEU A 17 1.872 -8.862 -2.795 1.00 0.00 O ATOM 288 CB LEU A 17 2.315 -11.462 -4.854 1.00 0.00 C ATOM 289 CG LEU A 17 1.031 -11.957 -5.519 1.00 0.00 C ATOM 290 CD1 LEU A 17 0.228 -10.789 -6.066 1.00 0.00 C ATOM 291 CD2 LEU A 17 1.359 -12.952 -6.622 1.00 0.00 C ATOM 0 H LEU A 17 1.342 -13.073 -3.298 1.00 0.00 H new ATOM 0 HA LEU A 17 3.199 -10.989 -2.959 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.642 -10.555 -5.362 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.094 -12.209 -5.004 1.00 0.00 H new ATOM 0 HG LEU A 17 0.423 -12.463 -4.769 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.682 -11.162 -6.536 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.034 -10.114 -5.251 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.824 -10.252 -6.804 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.436 -13.297 -7.087 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.986 -12.470 -7.372 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.891 -13.803 -6.198 1.00 0.00 H new ATOM 303 N ALA A 18 0.051 -10.072 -3.323 1.00 0.00 N ATOM 304 CA ALA A 18 -0.881 -8.966 -3.139 1.00 0.00 C ATOM 305 C ALA A 18 -0.804 -8.404 -1.723 1.00 0.00 C ATOM 306 O ALA A 18 -0.914 -7.195 -1.521 1.00 0.00 O ATOM 307 CB ALA A 18 -2.300 -9.417 -3.452 1.00 0.00 C ATOM 0 H ALA A 18 -0.388 -10.949 -3.604 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.600 -8.171 -3.830 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.987 -8.582 -3.311 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.353 -9.760 -4.485 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.578 -10.232 -2.784 1.00 0.00 H new ATOM 313 N THR A 19 -0.619 -9.286 -0.744 1.00 0.00 N ATOM 314 CA THR A 19 -0.531 -8.866 0.650 1.00 0.00 C ATOM 315 C THR A 19 0.733 -8.043 0.896 1.00 0.00 C ATOM 316 O THR A 19 0.664 -6.920 1.391 1.00 0.00 O ATOM 317 CB THR A 19 -0.560 -10.087 1.578 1.00 0.00 C ATOM 318 OG1 THR A 19 -1.847 -10.678 1.584 1.00 0.00 O ATOM 319 CG2 THR A 19 -0.201 -9.769 3.015 1.00 0.00 C ATOM 0 H THR A 19 -0.528 -10.291 -0.890 1.00 0.00 H new ATOM 0 HA THR A 19 -1.394 -8.237 0.869 1.00 0.00 H new ATOM 0 HB THR A 19 0.193 -10.766 1.177 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.839 -11.486 1.029 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.243 -10.681 3.611 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.807 -9.355 3.055 1.00 0.00 H new ATOM 0 HG23 THR A 19 -0.908 -9.042 3.414 1.00 0.00 H new ATOM 327 N PHE A 20 1.884 -8.614 0.554 1.00 0.00 N ATOM 328 CA PHE A 20 3.165 -7.936 0.744 1.00 0.00 C ATOM 329 C PHE A 20 3.218 -6.621 -0.031 1.00 0.00 C ATOM 330 O PHE A 20 3.669 -5.601 0.489 1.00 0.00 O ATOM 331 CB PHE A 20 4.315 -8.845 0.306 1.00 0.00 C ATOM 332 CG PHE A 20 5.584 -8.622 1.077 1.00 0.00 C ATOM 333 CD1 PHE A 20 5.786 -9.247 2.298 1.00 0.00 C ATOM 334 CD2 PHE A 20 6.574 -7.788 0.582 1.00 0.00 C ATOM 335 CE1 PHE A 20 6.954 -9.044 3.010 1.00 0.00 C ATOM 336 CE2 PHE A 20 7.742 -7.581 1.290 1.00 0.00 C ATOM 337 CZ PHE A 20 7.932 -8.210 2.506 1.00 0.00 C ATOM 0 H PHE A 20 1.957 -9.545 0.144 1.00 0.00 H new ATOM 0 HA PHE A 20 3.268 -7.710 1.805 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.009 -9.885 0.419 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.511 -8.684 -0.754 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.023 -9.899 2.697 1.00 0.00 H new ATOM 0 HD2 PHE A 20 6.431 -7.294 -0.368 1.00 0.00 H new ATOM 0 HE1 PHE A 20 7.101 -9.537 3.959 1.00 0.00 H new ATOM 0 HE2 PHE A 20 8.506 -6.928 0.894 1.00 0.00 H new ATOM 0 HZ PHE A 20 8.844 -8.049 3.061 1.00 0.00 H new ATOM 347 N LEU A 21 2.760 -6.651 -1.275 1.00 0.00 N ATOM 348 CA LEU A 21 2.755 -5.461 -2.116 1.00 0.00 C ATOM 349 C LEU A 21 1.773 -4.426 -1.571 1.00 0.00 C ATOM 350 O LEU A 21 2.148 -3.291 -1.275 1.00 0.00 O ATOM 351 CB LEU A 21 2.401 -5.850 -3.559 1.00 0.00 C ATOM 352 CG LEU A 21 1.553 -4.841 -4.341 1.00 0.00 C ATOM 353 CD1 LEU A 21 1.936 -4.856 -5.811 1.00 0.00 C ATOM 354 CD2 LEU A 21 0.071 -5.146 -4.168 1.00 0.00 C ATOM 0 H LEU A 21 2.387 -7.487 -1.725 1.00 0.00 H new ATOM 0 HA LEU A 21 3.749 -5.013 -2.110 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.329 -6.016 -4.107 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.869 -6.801 -3.537 1.00 0.00 H new ATOM 0 HG LEU A 21 1.746 -3.843 -3.946 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.325 -4.134 -6.353 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.988 -4.592 -5.916 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.770 -5.852 -6.220 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.518 -4.421 -4.729 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.140 -6.149 -4.539 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.192 -5.087 -3.112 1.00 0.00 H new ATOM 366 N PHE A 22 0.513 -4.830 -1.451 1.00 0.00 N ATOM 367 CA PHE A 22 -0.539 -3.949 -0.953 1.00 0.00 C ATOM 368 C PHE A 22 -0.142 -3.279 0.360 1.00 0.00 C ATOM 369 O PHE A 22 -0.278 -2.066 0.509 1.00 0.00 O ATOM 370 CB PHE A 22 -1.837 -4.735 -0.760 1.00 0.00 C ATOM 371 CG PHE A 22 -2.996 -3.886 -0.323 1.00 0.00 C ATOM 372 CD1 PHE A 22 -3.773 -3.218 -1.256 1.00 0.00 C ATOM 373 CD2 PHE A 22 -3.310 -3.757 1.021 1.00 0.00 C ATOM 374 CE1 PHE A 22 -4.840 -2.436 -0.857 1.00 0.00 C ATOM 375 CE2 PHE A 22 -4.375 -2.976 1.426 1.00 0.00 C ATOM 376 CZ PHE A 22 -5.141 -2.315 0.486 1.00 0.00 C ATOM 0 H PHE A 22 0.193 -5.768 -1.693 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.691 -3.167 -1.697 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.094 -5.231 -1.696 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.671 -5.517 -0.019 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.542 -3.310 -2.307 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.715 -4.273 1.760 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.438 -1.920 -1.594 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.608 -2.882 2.476 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.974 -1.704 0.800 1.00 0.00 H new ATOM 386 N VAL A 23 0.341 -4.073 1.314 1.00 0.00 N ATOM 387 CA VAL A 23 0.743 -3.551 2.611 1.00 0.00 C ATOM 388 C VAL A 23 1.924 -2.591 2.487 1.00 0.00 C ATOM 389 O VAL A 23 1.887 -1.477 3.010 1.00 0.00 O ATOM 390 CB VAL A 23 1.105 -4.694 3.581 1.00 0.00 C ATOM 391 CG1 VAL A 23 -0.056 -5.667 3.716 1.00 0.00 C ATOM 392 CG2 VAL A 23 2.360 -5.426 3.134 1.00 0.00 C ATOM 0 H VAL A 23 0.462 -5.080 1.209 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.109 -3.002 3.011 1.00 0.00 H new ATOM 0 HB VAL A 23 1.307 -4.250 4.556 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.218 -6.467 4.404 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.929 -5.140 4.101 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.290 -6.092 2.740 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.586 -6.225 3.840 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.200 -5.852 2.143 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.195 -4.727 3.097 1.00 0.00 H new ATOM 402 N LEU A 24 2.967 -3.025 1.788 1.00 0.00 N ATOM 403 CA LEU A 24 4.152 -2.210 1.587 1.00 0.00 C ATOM 404 C LEU A 24 3.787 -0.842 1.025 1.00 0.00 C ATOM 405 O LEU A 24 3.970 0.188 1.680 1.00 0.00 O ATOM 406 CB LEU A 24 5.097 -2.925 0.630 1.00 0.00 C ATOM 407 CG LEU A 24 6.448 -2.255 0.439 1.00 0.00 C ATOM 408 CD1 LEU A 24 7.000 -1.793 1.777 1.00 0.00 C ATOM 409 CD2 LEU A 24 7.403 -3.214 -0.246 1.00 0.00 C ATOM 0 H LEU A 24 3.012 -3.945 1.349 1.00 0.00 H new ATOM 0 HA LEU A 24 4.640 -2.061 2.550 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.260 -3.939 0.995 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.610 -3.010 -0.341 1.00 0.00 H new ATOM 0 HG LEU A 24 6.329 -1.376 -0.195 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.968 -1.315 1.626 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.310 -1.080 2.229 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.119 -2.652 2.438 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.370 -2.730 -0.381 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.526 -4.106 0.369 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.000 -3.496 -1.218 1.00 0.00 H new ATOM 421 N ALA A 25 3.262 -0.843 -0.194 1.00 0.00 N ATOM 422 CA ALA A 25 2.861 0.393 -0.849 1.00 0.00 C ATOM 423 C ALA A 25 1.873 1.164 0.020 1.00 0.00 C ATOM 424 O ALA A 25 1.736 2.378 -0.108 1.00 0.00 O ATOM 425 CB ALA A 25 2.250 0.096 -2.211 1.00 0.00 C ATOM 0 H ALA A 25 3.105 -1.685 -0.747 1.00 0.00 H new ATOM 0 HA ALA A 25 3.748 1.011 -0.992 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.955 1.030 -2.689 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.983 -0.415 -2.835 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.374 -0.540 -2.086 1.00 0.00 H new ATOM 431 N LEU A 26 1.194 0.452 0.915 1.00 0.00 N ATOM 432 CA LEU A 26 0.236 1.078 1.814 1.00 0.00 C ATOM 433 C LEU A 26 0.944 2.013 2.785 1.00 0.00 C ATOM 434 O LEU A 26 0.589 3.183 2.903 1.00 0.00 O ATOM 435 CB LEU A 26 -0.548 0.020 2.588 1.00 0.00 C ATOM 436 CG LEU A 26 -2.055 0.028 2.338 1.00 0.00 C ATOM 437 CD1 LEU A 26 -2.647 1.384 2.689 1.00 0.00 C ATOM 438 CD2 LEU A 26 -2.358 -0.331 0.892 1.00 0.00 C ATOM 0 H LEU A 26 1.291 -0.556 1.035 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.462 1.660 1.212 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.156 -0.964 2.329 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.370 0.164 3.654 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.514 -0.723 2.981 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.721 1.371 2.504 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.462 1.600 3.741 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.183 2.154 2.073 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.436 -0.320 0.733 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.886 0.395 0.230 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.969 -1.326 0.675 1.00 0.00 H new ATOM 450 N LEU A 27 1.949 1.490 3.481 1.00 0.00 N ATOM 451 CA LEU A 27 2.703 2.285 4.440 1.00 0.00 C ATOM 452 C LEU A 27 3.425 3.428 3.737 1.00 0.00 C ATOM 453 O LEU A 27 3.376 4.576 4.181 1.00 0.00 O ATOM 454 CB LEU A 27 3.709 1.411 5.192 1.00 0.00 C ATOM 455 CG LEU A 27 4.562 0.496 4.310 1.00 0.00 C ATOM 456 CD1 LEU A 27 6.002 0.983 4.260 1.00 0.00 C ATOM 457 CD2 LEU A 27 4.495 -0.943 4.798 1.00 0.00 C ATOM 0 H LEU A 27 2.258 0.522 3.398 1.00 0.00 H new ATOM 0 HA LEU A 27 2.001 2.705 5.160 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.372 2.059 5.765 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.167 0.795 5.910 1.00 0.00 H new ATOM 0 HG LEU A 27 4.158 0.529 3.298 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.589 0.317 3.628 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.031 1.992 3.850 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.419 0.989 5.267 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.109 -1.574 4.155 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.866 -0.998 5.822 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.462 -1.290 4.767 1.00 0.00 H new ATOM 468 N ILE A 28 4.090 3.108 2.632 1.00 0.00 N ATOM 469 CA ILE A 28 4.818 4.112 1.865 1.00 0.00 C ATOM 470 C ILE A 28 3.866 5.161 1.296 1.00 0.00 C ATOM 471 O ILE A 28 3.968 6.346 1.614 1.00 0.00 O ATOM 472 CB ILE A 28 5.613 3.472 0.709 1.00 0.00 C ATOM 473 CG1 ILE A 28 6.478 2.323 1.230 1.00 0.00 C ATOM 474 CG2 ILE A 28 6.475 4.517 0.014 1.00 0.00 C ATOM 475 CD1 ILE A 28 7.469 2.745 2.292 1.00 0.00 C ATOM 0 H ILE A 28 4.140 2.164 2.248 1.00 0.00 H new ATOM 0 HA ILE A 28 5.517 4.591 2.551 1.00 0.00 H new ATOM 0 HB ILE A 28 4.907 3.070 -0.018 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.830 1.547 1.637 1.00 0.00 H new ATOM 0 HG13 ILE A 28 7.020 1.880 0.395 1.00 0.00 H new ATOM 0 HG21 ILE A 28 7.030 4.049 -0.799 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.838 5.305 -0.388 1.00 0.00 H new ATOM 0 HG23 ILE A 28 7.175 4.946 0.731 1.00 0.00 H new ATOM 0 HD11 ILE A 28 8.047 1.879 2.614 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.142 3.499 1.883 1.00 0.00 H new ATOM 0 HD13 ILE A 28 6.933 3.161 3.145 1.00 0.00 H new ATOM 487 N HIS A 29 2.941 4.716 0.453 1.00 0.00 N ATOM 488 CA HIS A 29 1.972 5.614 -0.167 1.00 0.00 C ATOM 489 C HIS A 29 1.207 6.411 0.884 1.00 0.00 C ATOM 490 O HIS A 29 0.998 7.609 0.728 1.00 0.00 O ATOM 491 CB HIS A 29 0.992 4.823 -1.034 1.00 0.00 C ATOM 492 CG HIS A 29 0.037 5.685 -1.799 1.00 0.00 C ATOM 493 ND1 HIS A 29 -1.332 5.614 -1.645 1.00 0.00 N ATOM 494 CD2 HIS A 29 0.258 6.644 -2.730 1.00 0.00 C ATOM 495 CE1 HIS A 29 -1.910 6.490 -2.446 1.00 0.00 C ATOM 496 NE2 HIS A 29 -0.967 7.127 -3.115 1.00 0.00 N ATOM 0 H HIS A 29 2.841 3.738 0.183 1.00 0.00 H new ATOM 0 HA HIS A 29 2.522 6.315 -0.795 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.556 4.208 -1.736 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.425 4.143 -0.398 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.219 6.968 -3.100 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -2.973 6.657 -2.538 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -1.124 7.860 -3.807 1.00 0.00 H new ATOM 505 N PHE A 30 0.793 5.742 1.954 1.00 0.00 N ATOM 506 CA PHE A 30 0.051 6.403 3.020 1.00 0.00 C ATOM 507 C PHE A 30 0.885 7.507 3.666 1.00 0.00 C ATOM 508 O PHE A 30 0.345 8.512 4.123 1.00 0.00 O ATOM 509 CB PHE A 30 -0.379 5.389 4.081 1.00 0.00 C ATOM 510 CG PHE A 30 -1.190 5.990 5.194 1.00 0.00 C ATOM 511 CD1 PHE A 30 -0.568 6.540 6.303 1.00 0.00 C ATOM 512 CD2 PHE A 30 -2.574 6.005 5.130 1.00 0.00 C ATOM 513 CE1 PHE A 30 -1.311 7.093 7.328 1.00 0.00 C ATOM 514 CE2 PHE A 30 -3.322 6.557 6.153 1.00 0.00 C ATOM 515 CZ PHE A 30 -2.690 7.102 7.253 1.00 0.00 C ATOM 0 H PHE A 30 0.958 4.747 2.106 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.837 6.855 2.578 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.961 4.601 3.603 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.509 4.919 4.503 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.510 6.536 6.367 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.074 5.581 4.272 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.814 7.518 8.187 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.400 6.562 6.092 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.273 7.534 8.053 1.00 0.00 H new ATOM 525 N ILE A 31 2.205 7.325 3.704 1.00 0.00 N ATOM 526 CA ILE A 31 3.080 8.327 4.292 1.00 0.00 C ATOM 527 C ILE A 31 3.192 9.552 3.383 1.00 0.00 C ATOM 528 O ILE A 31 3.064 10.689 3.841 1.00 0.00 O ATOM 529 CB ILE A 31 4.483 7.747 4.603 1.00 0.00 C ATOM 530 CG1 ILE A 31 4.945 8.192 5.992 1.00 0.00 C ATOM 531 CG2 ILE A 31 5.501 8.157 3.549 1.00 0.00 C ATOM 532 CD1 ILE A 31 6.276 7.601 6.404 1.00 0.00 C ATOM 0 H ILE A 31 2.683 6.502 3.338 1.00 0.00 H new ATOM 0 HA ILE A 31 2.634 8.638 5.237 1.00 0.00 H new ATOM 0 HB ILE A 31 4.407 6.660 4.586 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.018 9.279 6.011 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.189 7.911 6.725 1.00 0.00 H new ATOM 0 HG21 ILE A 31 6.474 7.733 3.798 1.00 0.00 H new ATOM 0 HG22 ILE A 31 5.184 7.788 2.574 1.00 0.00 H new ATOM 0 HG23 ILE A 31 5.576 9.244 3.519 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.541 7.960 7.399 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.203 6.514 6.418 1.00 0.00 H new ATOM 0 HD13 ILE A 31 7.044 7.904 5.693 1.00 0.00 H new ATOM 544 N LEU A 32 3.424 9.313 2.091 1.00 0.00 N ATOM 545 CA LEU A 32 3.544 10.403 1.125 1.00 0.00 C ATOM 546 C LEU A 32 2.222 11.142 1.008 1.00 0.00 C ATOM 547 O LEU A 32 2.156 12.359 1.177 1.00 0.00 O ATOM 548 CB LEU A 32 3.960 9.878 -0.252 1.00 0.00 C ATOM 549 CG LEU A 32 4.919 8.690 -0.239 1.00 0.00 C ATOM 550 CD1 LEU A 32 5.339 8.327 -1.656 1.00 0.00 C ATOM 551 CD2 LEU A 32 6.140 8.996 0.617 1.00 0.00 C ATOM 0 H LEU A 32 3.532 8.380 1.693 1.00 0.00 H new ATOM 0 HA LEU A 32 4.315 11.085 1.482 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.062 9.592 -0.799 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.425 10.693 -0.807 1.00 0.00 H new ATOM 0 HG LEU A 32 4.400 7.836 0.196 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.022 7.478 -1.627 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.458 8.063 -2.240 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.838 9.179 -2.117 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.811 8.137 0.614 1.00 0.00 H new ATOM 0 HD22 LEU A 32 6.660 9.864 0.212 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.825 9.206 1.639 1.00 0.00 H new ATOM 563 N LEU A 33 1.166 10.389 0.724 1.00 0.00 N ATOM 564 CA LEU A 33 -0.170 10.953 0.592 1.00 0.00 C ATOM 565 C LEU A 33 -0.547 11.704 1.867 1.00 0.00 C ATOM 566 O LEU A 33 -1.158 12.771 1.817 1.00 0.00 O ATOM 567 CB LEU A 33 -1.180 9.836 0.278 1.00 0.00 C ATOM 568 CG LEU A 33 -2.383 9.720 1.222 1.00 0.00 C ATOM 569 CD1 LEU A 33 -3.507 8.946 0.552 1.00 0.00 C ATOM 570 CD2 LEU A 33 -1.972 9.045 2.522 1.00 0.00 C ATOM 0 H LEU A 33 1.211 9.380 0.580 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.186 11.664 -0.234 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.554 9.988 -0.735 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.649 8.884 0.282 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.743 10.723 1.453 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.354 8.872 1.234 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.816 9.465 -0.355 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.158 7.946 0.297 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.836 8.970 3.182 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.590 8.047 2.309 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.195 9.634 3.008 1.00 0.00 H new ATOM 582 N SER A 34 -0.162 11.142 3.010 1.00 0.00 N ATOM 583 CA SER A 34 -0.442 11.762 4.299 1.00 0.00 C ATOM 584 C SER A 34 0.216 13.132 4.384 1.00 0.00 C ATOM 585 O SER A 34 -0.431 14.125 4.717 1.00 0.00 O ATOM 586 CB SER A 34 0.053 10.874 5.441 1.00 0.00 C ATOM 587 OG SER A 34 -0.905 9.882 5.769 1.00 0.00 O ATOM 0 H SER A 34 0.345 10.259 3.068 1.00 0.00 H new ATOM 0 HA SER A 34 -1.521 11.883 4.392 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.991 10.398 5.155 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.261 11.487 6.318 1.00 0.00 H new ATOM 0 HG SER A 34 -0.613 9.016 5.417 1.00 0.00 H new ATOM 593 N THR A 35 1.509 13.179 4.077 1.00 0.00 N ATOM 594 CA THR A 35 2.257 14.431 4.116 1.00 0.00 C ATOM 595 C THR A 35 1.699 15.426 3.102 1.00 0.00 C ATOM 596 O THR A 35 1.626 16.628 3.369 1.00 0.00 O ATOM 597 CB THR A 35 3.738 14.175 3.834 1.00 0.00 C ATOM 598 OG1 THR A 35 4.270 13.240 4.757 1.00 0.00 O ATOM 599 CG2 THR A 35 4.587 15.425 3.905 1.00 0.00 C ATOM 0 H THR A 35 2.059 12.366 3.799 1.00 0.00 H new ATOM 0 HA THR A 35 2.154 14.857 5.114 1.00 0.00 H new ATOM 0 HB THR A 35 3.775 13.789 2.815 1.00 0.00 H new ATOM 0 HG1 THR A 35 3.931 12.345 4.548 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.626 15.172 3.695 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.234 16.147 3.169 1.00 0.00 H new ATOM 0 HG23 THR A 35 4.514 15.858 4.902 1.00 0.00 H new ATOM 607 N GLU A 36 1.303 14.916 1.940 1.00 0.00 N ATOM 608 CA GLU A 36 0.750 15.755 0.884 1.00 0.00 C ATOM 609 C GLU A 36 -0.556 16.398 1.335 1.00 0.00 C ATOM 610 O GLU A 36 -0.767 17.594 1.143 1.00 0.00 O ATOM 611 CB GLU A 36 0.516 14.930 -0.382 1.00 0.00 C ATOM 612 CG GLU A 36 0.139 15.767 -1.593 1.00 0.00 C ATOM 613 CD GLU A 36 0.524 15.105 -2.902 1.00 0.00 C ATOM 614 OE1 GLU A 36 -0.045 14.040 -3.219 1.00 0.00 O ATOM 615 OE2 GLU A 36 1.394 15.653 -3.611 1.00 0.00 O ATOM 0 H GLU A 36 1.355 13.925 1.706 1.00 0.00 H new ATOM 0 HA GLU A 36 1.469 16.545 0.665 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.420 14.364 -0.609 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.275 14.205 -0.192 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -0.936 15.949 -1.584 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.627 16.739 -1.524 1.00 0.00 H new ATOM 622 N ARG A 37 -1.426 15.598 1.943 1.00 0.00 N ATOM 623 CA ARG A 37 -2.708 16.095 2.427 1.00 0.00 C ATOM 624 C ARG A 37 -2.496 17.128 3.526 1.00 0.00 C ATOM 625 O ARG A 37 -3.226 18.118 3.618 1.00 0.00 O ATOM 626 CB ARG A 37 -3.563 14.940 2.950 1.00 0.00 C ATOM 627 CG ARG A 37 -5.058 15.192 2.843 1.00 0.00 C ATOM 628 CD ARG A 37 -5.672 14.433 1.678 1.00 0.00 C ATOM 629 NE ARG A 37 -4.888 14.582 0.453 1.00 0.00 N ATOM 630 CZ ARG A 37 -4.983 13.763 -0.592 1.00 0.00 C ATOM 631 NH1 ARG A 37 -5.826 12.738 -0.567 1.00 0.00 N ATOM 632 NH2 ARG A 37 -4.232 13.971 -1.666 1.00 0.00 N ATOM 0 H ARG A 37 -1.267 14.605 2.112 1.00 0.00 H new ATOM 0 HA ARG A 37 -3.230 16.570 1.596 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.315 14.035 2.395 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.308 14.754 3.993 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -5.545 14.892 3.771 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.240 16.260 2.718 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -5.748 13.376 1.934 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.686 14.793 1.505 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.230 15.359 0.396 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -6.406 12.574 0.256 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -5.894 12.114 -1.371 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.583 14.758 -1.690 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.304 13.344 -2.468 1.00 0.00 H new ATOM 646 N PHE A 38 -1.483 16.894 4.355 1.00 0.00 N ATOM 647 CA PHE A 38 -1.164 17.807 5.444 1.00 0.00 C ATOM 648 C PHE A 38 -0.799 19.179 4.896 1.00 0.00 C ATOM 649 O PHE A 38 -1.506 20.156 5.131 1.00 0.00 O ATOM 650 CB PHE A 38 -0.009 17.253 6.282 1.00 0.00 C ATOM 651 CG PHE A 38 -0.459 16.378 7.418 1.00 0.00 C ATOM 652 CD1 PHE A 38 -1.388 15.373 7.209 1.00 0.00 C ATOM 653 CD2 PHE A 38 0.048 16.563 8.694 1.00 0.00 C ATOM 654 CE1 PHE A 38 -1.804 14.566 8.252 1.00 0.00 C ATOM 655 CE2 PHE A 38 -0.363 15.760 9.741 1.00 0.00 C ATOM 656 CZ PHE A 38 -1.291 14.761 9.520 1.00 0.00 C ATOM 0 H PHE A 38 -0.871 16.081 4.292 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.044 17.906 6.080 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.657 16.682 5.636 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.571 18.085 6.682 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -1.793 15.217 6.220 1.00 0.00 H new ATOM 0 HD2 PHE A 38 0.773 17.344 8.873 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.529 13.785 8.076 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.041 15.913 10.731 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.615 14.133 10.337 1.00 0.00 H new ATOM 666 N ASN A 39 0.304 19.241 4.151 1.00 0.00 N ATOM 667 CA ASN A 39 0.763 20.492 3.555 1.00 0.00 C ATOM 668 C ASN A 39 -0.281 21.063 2.591 1.00 0.00 C ATOM 669 O ASN A 39 -0.254 22.252 2.258 1.00 0.00 O ATOM 670 CB ASN A 39 2.082 20.269 2.813 1.00 0.00 C ATOM 671 CG ASN A 39 3.102 19.530 3.656 1.00 0.00 C ATOM 672 OD1 ASN A 39 2.955 19.421 4.874 1.00 0.00 O ATOM 673 ND2 ASN A 39 4.145 19.019 3.011 1.00 0.00 N ATOM 0 H ASN A 39 0.897 18.436 3.946 1.00 0.00 H new ATOM 0 HA ASN A 39 0.916 21.210 4.360 1.00 0.00 H new ATOM 0 HB2 ASN A 39 1.891 19.704 1.900 1.00 0.00 H new ATOM 0 HB3 ASN A 39 2.493 21.232 2.512 1.00 0.00 H new ATOM 0 HD21 ASN A 39 4.865 18.512 3.526 1.00 0.00 H new ATOM 0 HD22 ASN A 39 4.226 19.134 2.001 1.00 0.00 H new ATOM 680 N TRP A 40 -1.209 20.210 2.164 1.00 0.00 N ATOM 681 CA TRP A 40 -2.275 20.610 1.249 1.00 0.00 C ATOM 682 C TRP A 40 -3.243 21.530 1.962 1.00 0.00 C ATOM 683 O TRP A 40 -3.241 22.742 1.747 1.00 0.00 O ATOM 684 CB TRP A 40 -3.008 19.382 0.703 1.00 0.00 C ATOM 685 CG TRP A 40 -4.165 19.724 -0.187 1.00 0.00 C ATOM 686 CD1 TRP A 40 -5.395 20.172 0.202 1.00 0.00 C ATOM 687 CD2 TRP A 40 -4.201 19.643 -1.616 1.00 0.00 C ATOM 688 NE1 TRP A 40 -6.192 20.376 -0.898 1.00 0.00 N ATOM 689 CE2 TRP A 40 -5.482 20.058 -2.026 1.00 0.00 C ATOM 690 CE3 TRP A 40 -3.273 19.262 -2.590 1.00 0.00 C ATOM 691 CZ2 TRP A 40 -5.857 20.103 -3.366 1.00 0.00 C ATOM 692 CZ3 TRP A 40 -3.647 19.306 -3.920 1.00 0.00 C ATOM 693 CH2 TRP A 40 -4.930 19.723 -4.297 1.00 0.00 C ATOM 0 H TRP A 40 -1.244 19.229 2.440 1.00 0.00 H new ATOM 0 HA TRP A 40 -1.833 21.143 0.407 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -2.302 18.765 0.147 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -3.368 18.782 1.539 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -5.697 20.341 1.225 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -7.156 20.710 -0.878 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -2.282 18.939 -2.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -6.845 20.426 -3.660 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.938 19.014 -4.681 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -5.193 19.745 -5.344 1.00 0.00 H new ATOM 704 N LEU A 41 -4.049 20.947 2.841 1.00 0.00 N ATOM 705 CA LEU A 41 -4.996 21.725 3.617 1.00 0.00 C ATOM 706 C LEU A 41 -4.234 22.704 4.502 1.00 0.00 C ATOM 707 O LEU A 41 -4.802 23.670 5.013 1.00 0.00 O ATOM 708 CB LEU A 41 -5.873 20.809 4.472 1.00 0.00 C ATOM 709 CG LEU A 41 -5.112 19.901 5.439 1.00 0.00 C ATOM 710 CD1 LEU A 41 -4.893 20.603 6.770 1.00 0.00 C ATOM 711 CD2 LEU A 41 -5.860 18.592 5.640 1.00 0.00 C ATOM 0 H LEU A 41 -4.063 19.945 3.031 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.646 22.278 2.939 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -6.565 21.426 5.045 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.475 20.186 3.810 1.00 0.00 H new ATOM 0 HG LEU A 41 -4.137 19.676 5.006 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -4.350 19.942 7.445 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.315 21.513 6.611 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.857 20.858 7.210 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.304 17.958 6.331 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.849 18.797 6.051 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.964 18.082 4.683 1.00 0.00 H new ATOM 723 N GLU A 42 -2.935 22.446 4.673 1.00 0.00 N ATOM 724 CA GLU A 42 -2.091 23.301 5.484 1.00 0.00 C ATOM 725 C GLU A 42 -1.976 24.687 4.864 1.00 0.00 C ATOM 726 O GLU A 42 -2.493 25.667 5.400 1.00 0.00 O ATOM 727 CB GLU A 42 -0.700 22.696 5.649 1.00 0.00 C ATOM 728 CG GLU A 42 -0.522 21.920 6.944 1.00 0.00 C ATOM 729 CD GLU A 42 -0.232 22.821 8.127 1.00 0.00 C ATOM 730 OE1 GLU A 42 0.839 23.463 8.137 1.00 0.00 O ATOM 731 OE2 GLU A 42 -1.077 22.886 9.045 1.00 0.00 O ATOM 0 H GLU A 42 -2.453 21.649 4.257 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.554 23.388 6.467 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.500 22.033 4.808 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.041 23.494 5.609 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.424 21.342 7.144 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.294 21.206 6.827 1.00 0.00 H new ATOM 738 N GLY A 43 -1.290 24.758 3.724 1.00 0.00 N ATOM 739 CA GLY A 43 -1.115 26.027 3.042 1.00 0.00 C ATOM 740 C GLY A 43 -0.565 25.861 1.638 1.00 0.00 C ATOM 741 O GLY A 43 0.193 26.704 1.160 1.00 0.00 O ATOM 0 H GLY A 43 -0.854 23.960 3.263 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -2.073 26.545 2.995 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.440 26.657 3.621 1.00 0.00 H new ATOM 745 N ALA A 44 -0.949 24.773 0.978 1.00 0.00 N ATOM 746 CA ALA A 44 -0.489 24.502 -0.378 1.00 0.00 C ATOM 747 C ALA A 44 -1.036 25.532 -1.361 1.00 0.00 C ATOM 748 O ALA A 44 -2.242 25.594 -1.600 1.00 0.00 O ATOM 749 CB ALA A 44 -0.893 23.098 -0.802 1.00 0.00 C ATOM 0 H ALA A 44 -1.577 24.066 1.360 1.00 0.00 H new ATOM 0 HA ALA A 44 0.599 24.573 -0.386 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.543 22.909 -1.817 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.447 22.371 -0.123 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -1.979 23.007 -0.770 1.00 0.00 H new ATOM 755 N SER A 45 -0.139 26.338 -1.926 1.00 0.00 N ATOM 756 CA SER A 45 -0.517 27.373 -2.888 1.00 0.00 C ATOM 757 C SER A 45 -1.046 28.614 -2.176 1.00 0.00 C ATOM 758 O SER A 45 -1.841 29.369 -2.735 1.00 0.00 O ATOM 759 CB SER A 45 -1.566 26.848 -3.874 1.00 0.00 C ATOM 760 OG SER A 45 -1.361 27.382 -5.170 1.00 0.00 O ATOM 0 H SER A 45 0.862 26.294 -1.733 1.00 0.00 H new ATOM 0 HA SER A 45 0.379 27.647 -3.445 1.00 0.00 H new ATOM 0 HB2 SER A 45 -1.519 25.760 -3.914 1.00 0.00 H new ATOM 0 HB3 SER A 45 -2.564 27.111 -3.523 1.00 0.00 H new ATOM 0 HG SER A 45 -2.042 27.030 -5.780 1.00 0.00 H new ATOM 765 N THR A 46 -0.604 28.816 -0.938 1.00 0.00 N ATOM 766 CA THR A 46 -1.039 29.961 -0.150 1.00 0.00 C ATOM 767 C THR A 46 0.060 30.409 0.810 1.00 0.00 C ATOM 768 O THR A 46 0.362 31.598 0.912 1.00 0.00 O ATOM 769 CB THR A 46 -2.304 29.604 0.630 1.00 0.00 C ATOM 770 OG1 THR A 46 -1.987 28.858 1.791 1.00 0.00 O ATOM 771 CG2 THR A 46 -3.288 28.789 -0.179 1.00 0.00 C ATOM 0 H THR A 46 0.055 28.201 -0.460 1.00 0.00 H new ATOM 0 HA THR A 46 -1.256 30.786 -0.829 1.00 0.00 H new ATOM 0 HB THR A 46 -2.764 30.558 0.888 1.00 0.00 H new ATOM 0 HG1 THR A 46 -2.811 28.642 2.276 1.00 0.00 H new ATOM 0 HG21 THR A 46 -4.164 28.568 0.430 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.592 29.355 -1.060 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.818 27.856 -0.491 1.00 0.00 H new ATOM 779 N LYS A 47 0.654 29.448 1.510 1.00 0.00 N ATOM 780 CA LYS A 47 1.720 29.739 2.462 1.00 0.00 C ATOM 781 C LYS A 47 1.207 30.612 3.608 1.00 0.00 C ATOM 782 O LYS A 47 0.568 31.638 3.374 1.00 0.00 O ATOM 783 CB LYS A 47 2.885 30.433 1.752 1.00 0.00 C ATOM 784 CG LYS A 47 4.112 29.551 1.589 1.00 0.00 C ATOM 785 CD LYS A 47 4.837 29.350 2.911 1.00 0.00 C ATOM 786 CE LYS A 47 4.714 27.917 3.404 1.00 0.00 C ATOM 787 NZ LYS A 47 5.276 27.749 4.772 1.00 0.00 N ATOM 0 H LYS A 47 0.415 28.459 1.436 1.00 0.00 H new ATOM 0 HA LYS A 47 2.069 28.796 2.882 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.554 30.765 0.768 1.00 0.00 H new ATOM 0 HB3 LYS A 47 3.162 31.325 2.313 1.00 0.00 H new ATOM 0 HG2 LYS A 47 3.814 28.583 1.186 1.00 0.00 H new ATOM 0 HG3 LYS A 47 4.791 30.002 0.866 1.00 0.00 H new ATOM 0 HD2 LYS A 47 5.890 29.605 2.792 1.00 0.00 H new ATOM 0 HD3 LYS A 47 4.427 30.029 3.659 1.00 0.00 H new ATOM 0 HE2 LYS A 47 3.665 27.622 3.404 1.00 0.00 H new ATOM 0 HE3 LYS A 47 5.232 27.250 2.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 6.038 27.041 4.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 5.657 28.658 5.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 4.526 27.430 5.419 1.00 0.00 H new ATOM 801 N PRO A 48 1.478 30.219 4.866 1.00 0.00 N ATOM 802 CA PRO A 48 1.036 30.979 6.040 1.00 0.00 C ATOM 803 C PRO A 48 1.457 32.443 5.974 1.00 0.00 C ATOM 804 O PRO A 48 2.636 32.763 6.107 1.00 0.00 O ATOM 805 CB PRO A 48 1.732 30.275 7.207 1.00 0.00 C ATOM 806 CG PRO A 48 1.980 28.890 6.721 1.00 0.00 C ATOM 807 CD PRO A 48 2.234 29.010 5.245 1.00 0.00 C ATOM 0 HA PRO A 48 -0.050 30.998 6.125 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.664 30.774 7.471 1.00 0.00 H new ATOM 0 HB3 PRO A 48 1.106 30.275 8.099 1.00 0.00 H new ATOM 0 HG2 PRO A 48 2.835 28.445 7.229 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.122 28.247 6.919 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.297 29.116 5.027 1.00 0.00 H new ATOM 0 HD3 PRO A 48 1.884 28.131 4.704 1.00 0.00 H new ATOM 815 N VAL A 49 0.482 33.325 5.767 1.00 0.00 N ATOM 816 CA VAL A 49 0.739 34.759 5.680 1.00 0.00 C ATOM 817 C VAL A 49 1.776 35.074 4.601 1.00 0.00 C ATOM 818 O VAL A 49 2.214 34.185 3.871 1.00 0.00 O ATOM 819 CB VAL A 49 1.182 35.340 7.051 1.00 0.00 C ATOM 820 CG1 VAL A 49 2.696 35.512 7.144 1.00 0.00 C ATOM 821 CG2 VAL A 49 0.479 36.662 7.315 1.00 0.00 C ATOM 0 H VAL A 49 -0.499 33.069 5.656 1.00 0.00 H new ATOM 0 HA VAL A 49 -0.198 35.238 5.398 1.00 0.00 H new ATOM 0 HB VAL A 49 0.893 34.621 7.817 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.956 35.921 8.120 1.00 0.00 H new ATOM 0 HG12 VAL A 49 3.181 34.544 7.015 1.00 0.00 H new ATOM 0 HG13 VAL A 49 3.033 36.194 6.363 1.00 0.00 H new ATOM 0 HG21 VAL A 49 0.799 37.058 8.279 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.733 37.373 6.529 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.599 36.505 7.327 1.00 0.00 H new ATOM 831 N GLN A 50 2.159 36.347 4.506 1.00 0.00 N ATOM 832 CA GLN A 50 3.139 36.793 3.516 1.00 0.00 C ATOM 833 C GLN A 50 2.498 36.924 2.139 1.00 0.00 C ATOM 834 O GLN A 50 2.720 36.093 1.258 1.00 0.00 O ATOM 835 CB GLN A 50 4.331 35.831 3.449 1.00 0.00 C ATOM 836 CG GLN A 50 4.829 35.380 4.813 1.00 0.00 C ATOM 837 CD GLN A 50 6.338 35.249 4.868 1.00 0.00 C ATOM 838 OE1 GLN A 50 7.033 36.144 5.348 1.00 0.00 O ATOM 839 NE2 GLN A 50 6.854 34.129 4.376 1.00 0.00 N ATOM 0 H GLN A 50 1.803 37.091 5.106 1.00 0.00 H new ATOM 0 HA GLN A 50 3.501 37.772 3.829 1.00 0.00 H new ATOM 0 HB2 GLN A 50 4.047 34.954 2.868 1.00 0.00 H new ATOM 0 HB3 GLN A 50 5.149 36.316 2.915 1.00 0.00 H new ATOM 0 HG2 GLN A 50 4.502 36.094 5.569 1.00 0.00 H new ATOM 0 HG3 GLN A 50 4.375 34.421 5.063 1.00 0.00 H new ATOM 0 HE21 GLN A 50 6.241 33.413 3.987 1.00 0.00 H new ATOM 0 HE22 GLN A 50 7.864 33.985 4.387 1.00 0.00 H new ATOM 848 N THR A 51 1.700 37.972 1.962 1.00 0.00 N ATOM 849 CA THR A 51 1.025 38.212 0.691 1.00 0.00 C ATOM 850 C THR A 51 1.971 38.856 -0.315 1.00 0.00 C ATOM 851 O THR A 51 2.761 39.733 0.034 1.00 0.00 O ATOM 852 CB THR A 51 -0.200 39.104 0.902 1.00 0.00 C ATOM 853 OG1 THR A 51 -0.885 39.311 -0.321 1.00 0.00 O ATOM 854 CG2 THR A 51 0.142 40.463 1.473 1.00 0.00 C ATOM 0 H THR A 51 1.505 38.668 2.682 1.00 0.00 H new ATOM 0 HA THR A 51 0.702 37.250 0.292 1.00 0.00 H new ATOM 0 HB THR A 51 -0.825 38.573 1.620 1.00 0.00 H new ATOM 0 HG1 THR A 51 -1.666 39.882 -0.166 1.00 0.00 H new ATOM 0 HG21 THR A 51 -0.771 41.045 1.598 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.629 40.339 2.440 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.815 40.985 0.792 1.00 0.00 H new ATOM 862 N SER A 52 1.886 38.415 -1.567 1.00 0.00 N ATOM 863 CA SER A 52 2.735 38.949 -2.625 1.00 0.00 C ATOM 864 C SER A 52 4.209 38.727 -2.304 1.00 0.00 C ATOM 865 O SER A 52 5.062 39.277 -3.033 1.00 0.00 O ATOM 866 CB SER A 52 2.462 40.442 -2.822 1.00 0.00 C ATOM 867 OG SER A 52 1.156 40.660 -3.325 1.00 0.00 O ATOM 868 OXT SER A 52 4.499 38.006 -1.327 1.00 0.00 O ATOM 0 H SER A 52 1.238 37.689 -1.873 1.00 0.00 H new ATOM 0 HA SER A 52 2.500 38.419 -3.548 1.00 0.00 H new ATOM 0 HB2 SER A 52 2.581 40.965 -1.873 1.00 0.00 H new ATOM 0 HB3 SER A 52 3.195 40.861 -3.511 1.00 0.00 H new ATOM 0 HG SER A 52 1.006 41.622 -3.440 1.00 0.00 H new TER 874 SER A 52