USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 352 hydrogens (3 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 32 HIS : no HD1:sc= -0.0069 X(o=-0.34,f=-0.33) USER MOD Set 1.2: B 50 TYR OH : rot 150:sc= -0.334 USER MOD Single : A 19 MET CE :methyl -149:sc= -6.25! (180deg=-6.99!) USER MOD Single : A 21 LYS NZ :NH3+ -150:sc= -0.015 (180deg=-0.408) USER MOD Single : A 22 THR OG1 : rot 50:sc= -2.46 USER MOD Single : A 23 SER OG : rot 180:sc= 0.0104 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.0095) USER MOD Single : A 28 TYR OH : rot 15:sc= -5.83! USER MOD Single : A 31 ASN : amide:sc= -2.24! C(o=-2.2!,f=-22!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.887 USER MOD Single : A 37 THR OG1 : rot -102:sc= 0.0643 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 156:sc= 0.207 (180deg=-1!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 5 -7.165 -9.782 17.959 1.00 0.00 N ATOM 2 CA PHE A 5 -7.568 -10.350 16.640 1.00 0.00 C ATOM 3 C PHE A 5 -6.331 -10.803 15.859 1.00 0.00 C ATOM 4 O PHE A 5 -5.278 -10.202 15.943 1.00 0.00 O ATOM 5 CB PHE A 5 -8.271 -9.204 15.912 1.00 0.00 C ATOM 6 CG PHE A 5 -7.314 -8.047 15.750 1.00 0.00 C ATOM 7 CD1 PHE A 5 -6.355 -8.072 14.730 1.00 0.00 C ATOM 8 CD2 PHE A 5 -7.386 -6.952 16.618 1.00 0.00 C ATOM 9 CE1 PHE A 5 -5.467 -7.001 14.579 1.00 0.00 C ATOM 10 CE2 PHE A 5 -6.497 -5.880 16.467 1.00 0.00 C ATOM 11 CZ PHE A 5 -5.538 -5.904 15.447 1.00 0.00 C ATOM 0 HA PHE A 5 -8.214 -11.222 16.746 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -8.621 -9.540 14.936 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -9.150 -8.887 16.474 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.301 -8.917 14.060 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.127 -6.933 17.404 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.727 -7.020 13.793 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.551 -5.035 17.137 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.853 -5.077 15.330 1.00 0.00 H new ATOM 21 N GLU A 6 -6.449 -11.859 15.102 1.00 0.00 N ATOM 22 CA GLU A 6 -5.280 -12.348 14.316 1.00 0.00 C ATOM 23 C GLU A 6 -5.561 -12.225 12.816 1.00 0.00 C ATOM 24 O GLU A 6 -6.693 -12.291 12.380 1.00 0.00 O ATOM 25 CB GLU A 6 -5.122 -13.816 14.714 1.00 0.00 C ATOM 26 CG GLU A 6 -4.367 -13.907 16.041 1.00 0.00 C ATOM 27 CD GLU A 6 -3.978 -15.362 16.308 1.00 0.00 C ATOM 28 OE1 GLU A 6 -4.870 -16.195 16.354 1.00 0.00 O ATOM 29 OE2 GLU A 6 -2.796 -15.622 16.461 1.00 0.00 O ATOM 0 H GLU A 6 -7.304 -12.405 14.993 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.377 -11.772 14.517 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -6.101 -14.286 14.808 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.581 -14.358 13.938 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.475 -13.281 16.008 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.990 -13.531 16.853 1.00 0.00 H new ATOM 36 N ILE A 7 -4.539 -12.047 12.026 1.00 0.00 N ATOM 37 CA ILE A 7 -4.748 -11.921 10.554 1.00 0.00 C ATOM 38 C ILE A 7 -3.803 -12.865 9.801 1.00 0.00 C ATOM 39 O ILE A 7 -2.680 -13.071 10.218 1.00 0.00 O ATOM 40 CB ILE A 7 -4.421 -10.464 10.231 1.00 0.00 C ATOM 41 CG1 ILE A 7 -2.981 -10.161 10.650 1.00 0.00 C ATOM 42 CG2 ILE A 7 -5.376 -9.544 10.994 1.00 0.00 C ATOM 43 CD1 ILE A 7 -2.597 -8.757 10.179 1.00 0.00 C ATOM 0 H ILE A 7 -3.569 -11.983 12.334 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.763 -12.186 10.257 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.533 -10.296 9.160 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.884 -10.232 11.733 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.303 -10.898 10.220 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.142 -8.505 10.763 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -6.403 -9.759 10.698 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.264 -9.712 12.065 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.571 -8.541 10.477 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.678 -8.703 9.093 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.268 -8.026 10.630 1.00 0.00 H new ATOM 55 N PRO A 8 -4.283 -13.410 8.709 1.00 0.00 N ATOM 56 CA PRO A 8 -3.456 -14.338 7.902 1.00 0.00 C ATOM 57 C PRO A 8 -2.364 -13.567 7.154 1.00 0.00 C ATOM 58 O PRO A 8 -2.230 -12.368 7.296 1.00 0.00 O ATOM 59 CB PRO A 8 -4.452 -14.954 6.925 1.00 0.00 C ATOM 60 CG PRO A 8 -5.554 -13.949 6.813 1.00 0.00 C ATOM 61 CD PRO A 8 -5.622 -13.220 8.129 1.00 0.00 C ATOM 0 HA PRO A 8 -2.942 -15.087 8.505 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.990 -15.143 5.956 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.825 -15.910 7.292 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.360 -13.253 5.997 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.502 -14.440 6.595 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.850 -12.163 7.989 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.399 -13.631 8.774 1.00 0.00 H new ATOM 69 N ASP A 9 -1.585 -14.246 6.359 1.00 0.00 N ATOM 70 CA ASP A 9 -0.504 -13.552 5.602 1.00 0.00 C ATOM 71 C ASP A 9 -0.643 -13.835 4.103 1.00 0.00 C ATOM 72 O ASP A 9 0.323 -14.113 3.422 1.00 0.00 O ATOM 73 CB ASP A 9 0.799 -14.142 6.140 1.00 0.00 C ATOM 74 CG ASP A 9 1.937 -13.142 5.932 1.00 0.00 C ATOM 75 OD1 ASP A 9 1.884 -12.408 4.958 1.00 0.00 O ATOM 76 OD2 ASP A 9 2.843 -13.126 6.750 1.00 0.00 O ATOM 0 H ASP A 9 -1.649 -15.251 6.200 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.543 -12.470 5.726 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.695 -14.375 7.200 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.025 -15.078 5.629 1.00 0.00 H new ATOM 81 N ASP A 10 -1.839 -13.766 3.586 1.00 0.00 N ATOM 82 CA ASP A 10 -2.040 -14.032 2.133 1.00 0.00 C ATOM 83 C ASP A 10 -2.886 -12.922 1.503 1.00 0.00 C ATOM 84 O ASP A 10 -2.619 -12.470 0.407 1.00 0.00 O ATOM 85 CB ASP A 10 -2.778 -15.369 2.073 1.00 0.00 C ATOM 86 CG ASP A 10 -2.933 -15.801 0.613 1.00 0.00 C ATOM 87 OD1 ASP A 10 -1.986 -15.632 -0.137 1.00 0.00 O ATOM 88 OD2 ASP A 10 -3.996 -16.293 0.271 1.00 0.00 O ATOM 0 H ASP A 10 -2.686 -13.537 4.107 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.098 -14.062 1.585 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.227 -16.126 2.631 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.758 -15.277 2.542 1.00 0.00 H new ATOM 93 N VAL A 11 -3.904 -12.478 2.188 1.00 0.00 N ATOM 94 CA VAL A 11 -4.766 -11.398 1.627 1.00 0.00 C ATOM 95 C VAL A 11 -3.966 -10.089 1.510 1.00 0.00 C ATOM 96 O VAL A 11 -3.590 -9.511 2.511 1.00 0.00 O ATOM 97 CB VAL A 11 -5.905 -11.239 2.630 1.00 0.00 C ATOM 98 CG1 VAL A 11 -6.808 -10.082 2.196 1.00 0.00 C ATOM 99 CG2 VAL A 11 -6.721 -12.532 2.678 1.00 0.00 C ATOM 0 H VAL A 11 -4.176 -12.816 3.111 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.132 -11.639 0.629 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.495 -11.029 3.618 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.622 -9.968 2.912 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -6.226 -9.161 2.158 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.220 -10.292 1.209 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.536 -12.422 3.394 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -7.132 -12.740 1.690 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.078 -13.357 2.985 1.00 0.00 H new ATOM 109 N PRO A 12 -3.726 -9.662 0.292 1.00 0.00 N ATOM 110 CA PRO A 12 -2.961 -8.411 0.072 1.00 0.00 C ATOM 111 C PRO A 12 -3.846 -7.194 0.362 1.00 0.00 C ATOM 112 O PRO A 12 -4.837 -7.287 1.058 1.00 0.00 O ATOM 113 CB PRO A 12 -2.588 -8.477 -1.408 1.00 0.00 C ATOM 114 CG PRO A 12 -3.630 -9.342 -2.035 1.00 0.00 C ATOM 115 CD PRO A 12 -4.136 -10.287 -0.973 1.00 0.00 C ATOM 0 HA PRO A 12 -2.089 -8.316 0.720 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.579 -7.484 -1.857 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.592 -8.898 -1.545 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.446 -8.735 -2.428 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.212 -9.897 -2.875 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.218 -10.404 -1.027 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.702 -11.281 -1.085 1.00 0.00 H new ATOM 123 N LEU A 13 -3.497 -6.052 -0.165 1.00 0.00 N ATOM 124 CA LEU A 13 -4.319 -4.832 0.081 1.00 0.00 C ATOM 125 C LEU A 13 -5.787 -5.104 -0.276 1.00 0.00 C ATOM 126 O LEU A 13 -6.068 -5.870 -1.177 1.00 0.00 O ATOM 127 CB LEU A 13 -3.727 -3.764 -0.841 1.00 0.00 C ATOM 128 CG LEU A 13 -2.324 -3.386 -0.350 1.00 0.00 C ATOM 129 CD1 LEU A 13 -1.272 -4.088 -1.211 1.00 0.00 C ATOM 130 CD2 LEU A 13 -2.138 -1.870 -0.455 1.00 0.00 C ATOM 0 H LEU A 13 -2.678 -5.911 -0.756 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.300 -4.522 1.126 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.678 -4.138 -1.864 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.369 -2.883 -0.854 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.209 -3.697 0.688 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.276 -3.818 -0.860 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.403 -5.168 -1.137 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.387 -3.779 -2.250 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.141 -1.601 -0.106 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.255 -1.560 -1.493 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.885 -1.368 0.160 1.00 0.00 H new ATOM 142 N PRO A 14 -6.683 -4.474 0.447 1.00 0.00 N ATOM 143 CA PRO A 14 -8.132 -4.670 0.193 1.00 0.00 C ATOM 144 C PRO A 14 -8.557 -3.973 -1.104 1.00 0.00 C ATOM 145 O PRO A 14 -7.737 -3.617 -1.926 1.00 0.00 O ATOM 146 CB PRO A 14 -8.801 -4.027 1.406 1.00 0.00 C ATOM 147 CG PRO A 14 -7.813 -3.026 1.912 1.00 0.00 C ATOM 148 CD PRO A 14 -6.439 -3.534 1.553 1.00 0.00 C ATOM 0 HA PRO A 14 -8.403 -5.718 0.069 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.741 -3.548 1.130 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.034 -4.771 2.168 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.991 -2.049 1.463 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.908 -2.903 2.991 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.780 -2.721 1.248 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.963 -4.029 2.399 1.00 0.00 H new ATOM 156 N ALA A 15 -9.835 -3.788 -1.296 1.00 0.00 N ATOM 157 CA ALA A 15 -10.317 -3.124 -2.543 1.00 0.00 C ATOM 158 C ALA A 15 -10.026 -1.622 -2.502 1.00 0.00 C ATOM 159 O ALA A 15 -9.649 -1.079 -1.483 1.00 0.00 O ATOM 160 CB ALA A 15 -11.826 -3.375 -2.564 1.00 0.00 C ATOM 0 H ALA A 15 -10.567 -4.068 -0.643 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.821 -3.514 -3.432 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.259 -2.917 -3.453 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -12.016 -4.448 -2.579 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.280 -2.939 -1.674 1.00 0.00 H new ATOM 166 N GLY A 16 -10.197 -0.948 -3.607 1.00 0.00 N ATOM 167 CA GLY A 16 -9.931 0.519 -3.639 1.00 0.00 C ATOM 168 C GLY A 16 -8.439 0.785 -3.411 1.00 0.00 C ATOM 169 O GLY A 16 -8.033 1.905 -3.164 1.00 0.00 O ATOM 0 H GLY A 16 -10.510 -1.351 -4.490 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.240 0.932 -4.599 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.520 1.021 -2.871 1.00 0.00 H new ATOM 173 N TRP A 17 -7.615 -0.227 -3.484 1.00 0.00 N ATOM 174 CA TRP A 17 -6.156 -0.017 -3.262 1.00 0.00 C ATOM 175 C TRP A 17 -5.369 -0.295 -4.544 1.00 0.00 C ATOM 176 O TRP A 17 -5.703 -1.179 -5.308 1.00 0.00 O ATOM 177 CB TRP A 17 -5.784 -1.026 -2.182 1.00 0.00 C ATOM 178 CG TRP A 17 -5.884 -0.369 -0.850 1.00 0.00 C ATOM 179 CD1 TRP A 17 -6.951 -0.440 -0.025 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.903 0.469 -0.186 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.683 0.299 1.114 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.429 0.879 1.061 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.618 0.905 -0.542 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.701 1.696 1.926 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.884 1.726 0.323 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.421 2.122 1.553 1.00 0.00 C ATOM 0 H TRP A 17 -7.890 -1.188 -3.687 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.927 1.008 -2.972 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.449 -1.888 -2.227 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.771 -1.395 -2.345 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.863 -0.984 -0.222 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.330 0.403 1.896 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.192 0.606 -1.488 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.121 1.997 2.874 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.896 2.056 0.039 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.848 2.756 2.214 1.00 0.00 H new ATOM 197 N GLU A 18 -4.322 0.449 -4.786 1.00 0.00 N ATOM 198 CA GLU A 18 -3.523 0.213 -6.022 1.00 0.00 C ATOM 199 C GLU A 18 -2.025 0.313 -5.739 1.00 0.00 C ATOM 200 O GLU A 18 -1.464 1.396 -5.736 1.00 0.00 O ATOM 201 CB GLU A 18 -3.934 1.327 -6.986 1.00 0.00 C ATOM 202 CG GLU A 18 -4.591 0.718 -8.224 1.00 0.00 C ATOM 203 CD GLU A 18 -6.007 0.256 -7.877 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.600 0.846 -6.989 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.476 -0.679 -8.507 1.00 0.00 O ATOM 0 H GLU A 18 -3.988 1.204 -4.186 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.707 -0.783 -6.424 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.626 2.010 -6.494 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -3.061 1.911 -7.276 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.624 1.452 -9.029 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.001 -0.124 -8.585 1.00 0.00 H new ATOM 212 N MET A 19 -1.355 -0.793 -5.530 1.00 0.00 N ATOM 213 CA MET A 19 0.107 -0.707 -5.297 1.00 0.00 C ATOM 214 C MET A 19 0.749 -0.128 -6.548 1.00 0.00 C ATOM 215 O MET A 19 0.634 -0.669 -7.629 1.00 0.00 O ATOM 216 CB MET A 19 0.607 -2.126 -5.055 1.00 0.00 C ATOM 217 CG MET A 19 0.191 -3.042 -6.212 1.00 0.00 C ATOM 218 SD MET A 19 -0.217 -4.684 -5.568 1.00 0.00 S ATOM 219 CE MET A 19 -1.595 -4.184 -4.506 1.00 0.00 C ATOM 0 H MET A 19 -1.753 -1.732 -5.512 1.00 0.00 H new ATOM 0 HA MET A 19 0.352 -0.075 -4.444 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.692 -2.124 -4.956 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.202 -2.507 -4.117 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.669 -2.620 -6.732 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.999 -3.116 -6.940 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.648 -4.847 -3.642 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.441 -3.159 -4.168 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.527 -4.244 -5.067 1.00 0.00 H new ATOM 229 N ALA A 20 1.408 0.973 -6.412 1.00 0.00 N ATOM 230 CA ALA A 20 2.045 1.605 -7.593 1.00 0.00 C ATOM 231 C ALA A 20 3.443 2.086 -7.216 1.00 0.00 C ATOM 232 O ALA A 20 4.007 1.639 -6.236 1.00 0.00 O ATOM 233 CB ALA A 20 1.123 2.773 -7.948 1.00 0.00 C ATOM 0 H ALA A 20 1.537 1.470 -5.531 1.00 0.00 H new ATOM 0 HA ALA A 20 2.166 0.926 -8.437 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.520 3.299 -8.816 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.127 2.394 -8.178 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.063 3.459 -7.103 1.00 0.00 H new ATOM 239 N LYS A 21 4.019 2.978 -7.974 1.00 0.00 N ATOM 240 CA LYS A 21 5.387 3.442 -7.617 1.00 0.00 C ATOM 241 C LYS A 21 5.459 4.965 -7.546 1.00 0.00 C ATOM 242 O LYS A 21 4.893 5.672 -8.356 1.00 0.00 O ATOM 243 CB LYS A 21 6.297 2.904 -8.720 1.00 0.00 C ATOM 244 CG LYS A 21 6.284 1.374 -8.691 1.00 0.00 C ATOM 245 CD LYS A 21 7.610 0.843 -9.240 1.00 0.00 C ATOM 246 CE LYS A 21 7.339 -0.038 -10.461 1.00 0.00 C ATOM 247 NZ LYS A 21 6.657 -1.246 -9.917 1.00 0.00 N ATOM 0 H LYS A 21 3.611 3.398 -8.809 1.00 0.00 H new ATOM 0 HA LYS A 21 5.685 3.083 -6.632 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.959 3.263 -9.692 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.313 3.272 -8.580 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.132 1.020 -7.671 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.454 0.995 -9.287 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.261 1.673 -9.514 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.130 0.270 -8.473 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.711 0.477 -11.188 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.265 -0.303 -10.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.880 -2.069 -10.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.985 -1.422 -8.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.629 -1.091 -9.912 1.00 0.00 H new ATOM 261 N THR A 22 6.157 5.465 -6.563 1.00 0.00 N ATOM 262 CA THR A 22 6.278 6.939 -6.407 1.00 0.00 C ATOM 263 C THR A 22 7.722 7.320 -6.083 1.00 0.00 C ATOM 264 O THR A 22 8.646 6.568 -6.325 1.00 0.00 O ATOM 265 CB THR A 22 5.360 7.288 -5.234 1.00 0.00 C ATOM 266 OG1 THR A 22 5.336 8.699 -5.064 1.00 0.00 O ATOM 267 CG2 THR A 22 5.878 6.628 -3.951 1.00 0.00 C ATOM 0 H THR A 22 6.649 4.913 -5.860 1.00 0.00 H new ATOM 0 HA THR A 22 6.004 7.474 -7.316 1.00 0.00 H new ATOM 0 HB THR A 22 4.354 6.923 -5.441 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.156 9.129 -5.926 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.219 6.881 -3.120 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.899 5.546 -4.081 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.885 6.987 -3.738 1.00 0.00 H new ATOM 275 N SER A 23 7.913 8.482 -5.523 1.00 0.00 N ATOM 276 CA SER A 23 9.291 8.937 -5.159 1.00 0.00 C ATOM 277 C SER A 23 10.274 8.674 -6.309 1.00 0.00 C ATOM 278 O SER A 23 9.909 8.700 -7.468 1.00 0.00 O ATOM 279 CB SER A 23 9.665 8.105 -3.932 1.00 0.00 C ATOM 280 OG SER A 23 10.593 8.826 -3.134 1.00 0.00 O ATOM 0 H SER A 23 7.170 9.144 -5.299 1.00 0.00 H new ATOM 0 HA SER A 23 9.329 10.008 -4.960 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.772 7.874 -3.351 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.098 7.154 -4.243 1.00 0.00 H new ATOM 0 HG SER A 23 10.831 8.293 -2.347 1.00 0.00 H new ATOM 286 N SER A 24 11.516 8.416 -5.996 1.00 0.00 N ATOM 287 CA SER A 24 12.514 8.148 -7.071 1.00 0.00 C ATOM 288 C SER A 24 12.613 6.644 -7.348 1.00 0.00 C ATOM 289 O SER A 24 13.154 6.223 -8.353 1.00 0.00 O ATOM 290 CB SER A 24 13.839 8.681 -6.524 1.00 0.00 C ATOM 291 OG SER A 24 13.603 9.879 -5.800 1.00 0.00 O ATOM 0 H SER A 24 11.882 8.379 -5.044 1.00 0.00 H new ATOM 0 HA SER A 24 12.240 8.623 -8.013 1.00 0.00 H new ATOM 0 HB2 SER A 24 14.303 7.937 -5.876 1.00 0.00 H new ATOM 0 HB3 SER A 24 14.534 8.869 -7.343 1.00 0.00 H new ATOM 0 HG SER A 24 14.451 10.221 -5.447 1.00 0.00 H new ATOM 297 N GLY A 25 12.094 5.828 -6.470 1.00 0.00 N ATOM 298 CA GLY A 25 12.162 4.356 -6.690 1.00 0.00 C ATOM 299 C GLY A 25 11.601 3.627 -5.465 1.00 0.00 C ATOM 300 O GLY A 25 12.315 3.325 -4.530 1.00 0.00 O ATOM 0 H GLY A 25 11.626 6.118 -5.611 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.593 4.084 -7.579 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.194 4.052 -6.866 1.00 0.00 H new ATOM 304 N GLN A 26 10.326 3.344 -5.463 1.00 0.00 N ATOM 305 CA GLN A 26 9.716 2.635 -4.300 1.00 0.00 C ATOM 306 C GLN A 26 8.242 2.333 -4.579 1.00 0.00 C ATOM 307 O GLN A 26 7.512 3.172 -5.078 1.00 0.00 O ATOM 308 CB GLN A 26 9.851 3.606 -3.126 1.00 0.00 C ATOM 309 CG GLN A 26 10.928 3.098 -2.164 1.00 0.00 C ATOM 310 CD GLN A 26 10.263 2.383 -0.987 1.00 0.00 C ATOM 311 OE1 GLN A 26 9.506 1.451 -1.177 1.00 0.00 O ATOM 312 NE2 GLN A 26 10.517 2.779 0.230 1.00 0.00 N ATOM 0 H GLN A 26 9.679 3.573 -6.218 1.00 0.00 H new ATOM 0 HA GLN A 26 10.203 1.681 -4.097 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.113 4.599 -3.490 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.898 3.699 -2.605 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.603 2.417 -2.683 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.531 3.931 -1.804 1.00 0.00 H new ATOM 0 HE21 GLN A 26 11.152 3.561 0.390 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.080 2.307 1.022 1.00 0.00 H new ATOM 321 N ARG A 27 7.795 1.143 -4.264 1.00 0.00 N ATOM 322 CA ARG A 27 6.366 0.806 -4.518 1.00 0.00 C ATOM 323 C ARG A 27 5.480 1.373 -3.421 1.00 0.00 C ATOM 324 O ARG A 27 5.545 0.955 -2.282 1.00 0.00 O ATOM 325 CB ARG A 27 6.261 -0.722 -4.501 1.00 0.00 C ATOM 326 CG ARG A 27 5.760 -1.201 -5.862 1.00 0.00 C ATOM 327 CD ARG A 27 4.691 -2.278 -5.661 1.00 0.00 C ATOM 328 NE ARG A 27 4.629 -3.002 -6.964 1.00 0.00 N ATOM 329 CZ ARG A 27 5.560 -3.865 -7.301 1.00 0.00 C ATOM 330 NH1 ARG A 27 6.567 -4.119 -6.501 1.00 0.00 N ATOM 331 NH2 ARG A 27 5.480 -4.483 -8.448 1.00 0.00 N ATOM 0 H ARG A 27 8.353 0.399 -3.846 1.00 0.00 H new ATOM 0 HA ARG A 27 6.042 1.226 -5.470 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.233 -1.164 -4.281 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.579 -1.044 -3.714 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.347 -0.364 -6.425 1.00 0.00 H new ATOM 0 HG3 ARG A 27 6.589 -1.600 -6.447 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.957 -2.952 -4.846 1.00 0.00 H new ATOM 0 HD3 ARG A 27 3.727 -1.836 -5.408 1.00 0.00 H new ATOM 0 HE ARG A 27 3.853 -2.824 -7.602 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.636 -3.644 -5.601 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.281 -4.792 -6.778 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.698 -4.294 -9.076 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.199 -5.155 -8.717 1.00 0.00 H new ATOM 345 N TYR A 28 4.621 2.281 -3.762 1.00 0.00 N ATOM 346 CA TYR A 28 3.701 2.819 -2.733 1.00 0.00 C ATOM 347 C TYR A 28 2.341 2.197 -2.950 1.00 0.00 C ATOM 348 O TYR A 28 2.139 1.422 -3.867 1.00 0.00 O ATOM 349 CB TYR A 28 3.674 4.351 -2.906 1.00 0.00 C ATOM 350 CG TYR A 28 2.817 4.747 -4.091 1.00 0.00 C ATOM 351 CD1 TYR A 28 3.349 4.679 -5.375 1.00 0.00 C ATOM 352 CD2 TYR A 28 1.496 5.178 -3.903 1.00 0.00 C ATOM 353 CE1 TYR A 28 2.572 5.040 -6.479 1.00 0.00 C ATOM 354 CE2 TYR A 28 0.718 5.541 -5.008 1.00 0.00 C ATOM 355 CZ TYR A 28 1.263 5.470 -6.297 1.00 0.00 C ATOM 356 OH TYR A 28 0.510 5.833 -7.392 1.00 0.00 O ATOM 0 H TYR A 28 4.515 2.672 -4.698 1.00 0.00 H new ATOM 0 HA TYR A 28 4.018 2.585 -1.717 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.286 4.816 -2.000 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.689 4.723 -3.046 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.366 4.346 -5.519 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.080 5.230 -2.908 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.989 4.985 -7.474 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.299 5.875 -4.868 1.00 0.00 H new ATOM 0 HH TYR A 28 0.944 5.511 -8.209 1.00 0.00 H new ATOM 366 N PHE A 29 1.415 2.512 -2.118 1.00 0.00 N ATOM 367 CA PHE A 29 0.078 1.923 -2.273 1.00 0.00 C ATOM 368 C PHE A 29 -0.949 3.037 -2.341 1.00 0.00 C ATOM 369 O PHE A 29 -1.329 3.639 -1.353 1.00 0.00 O ATOM 370 CB PHE A 29 -0.051 0.994 -1.073 1.00 0.00 C ATOM 371 CG PHE A 29 0.977 -0.099 -1.289 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.327 0.105 -0.950 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.589 -1.294 -1.894 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.273 -0.893 -1.223 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.533 -2.293 -2.155 1.00 0.00 C ATOM 376 CZ PHE A 29 2.874 -2.092 -1.823 1.00 0.00 C ATOM 0 H PHE A 29 1.524 3.154 -1.333 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.082 1.355 -3.190 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.136 1.529 -0.142 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.056 0.578 -1.006 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.634 1.028 -0.481 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.446 -1.449 -2.162 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.311 -0.736 -0.970 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.224 -3.221 -2.614 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.603 -2.862 -2.029 1.00 0.00 H new ATOM 386 N LEU A 30 -1.353 3.329 -3.546 1.00 0.00 N ATOM 387 CA LEU A 30 -2.321 4.422 -3.793 1.00 0.00 C ATOM 388 C LEU A 30 -3.702 4.021 -3.271 1.00 0.00 C ATOM 389 O LEU A 30 -4.372 3.175 -3.833 1.00 0.00 O ATOM 390 CB LEU A 30 -2.307 4.570 -5.329 1.00 0.00 C ATOM 391 CG LEU A 30 -2.795 5.952 -5.827 1.00 0.00 C ATOM 392 CD1 LEU A 30 -2.570 7.081 -4.814 1.00 0.00 C ATOM 393 CD2 LEU A 30 -2.056 6.302 -7.114 1.00 0.00 C ATOM 0 H LEU A 30 -1.042 2.841 -4.386 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.073 5.356 -3.289 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.293 4.400 -5.692 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.936 3.794 -5.765 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.870 5.869 -5.984 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.935 8.020 -5.229 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.109 6.857 -3.894 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.505 7.169 -4.598 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.392 7.274 -7.474 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.984 6.338 -6.920 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.263 5.544 -7.870 1.00 0.00 H new ATOM 405 N ASN A 31 -4.122 4.621 -2.190 1.00 0.00 N ATOM 406 CA ASN A 31 -5.451 4.284 -1.612 1.00 0.00 C ATOM 407 C ASN A 31 -6.549 5.072 -2.328 1.00 0.00 C ATOM 408 O ASN A 31 -6.686 6.268 -2.145 1.00 0.00 O ATOM 409 CB ASN A 31 -5.357 4.706 -0.144 1.00 0.00 C ATOM 410 CG ASN A 31 -6.671 4.393 0.567 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.737 4.540 0.002 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.634 3.968 1.797 1.00 0.00 N ATOM 0 H ASN A 31 -3.598 5.333 -1.681 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.697 3.227 -1.719 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.535 4.182 0.343 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.140 5.772 -0.075 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.502 3.757 2.290 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.737 3.846 2.268 1.00 0.00 H new ATOM 419 N HIS A 32 -7.332 4.407 -3.135 1.00 0.00 N ATOM 420 CA HIS A 32 -8.429 5.106 -3.862 1.00 0.00 C ATOM 421 C HIS A 32 -9.659 5.265 -2.956 1.00 0.00 C ATOM 422 O HIS A 32 -10.662 5.820 -3.354 1.00 0.00 O ATOM 423 CB HIS A 32 -8.754 4.201 -5.051 1.00 0.00 C ATOM 424 CG HIS A 32 -8.528 4.954 -6.333 1.00 0.00 C ATOM 425 ND1 HIS A 32 -9.349 5.997 -6.733 1.00 0.00 N ATOM 426 CD2 HIS A 32 -7.577 4.827 -7.317 1.00 0.00 C ATOM 427 CE1 HIS A 32 -8.881 6.453 -7.909 1.00 0.00 C ATOM 428 NE2 HIS A 32 -7.803 5.775 -8.311 1.00 0.00 N ATOM 0 H HIS A 32 -7.258 3.407 -3.322 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.139 6.109 -4.176 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.127 3.310 -5.025 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.789 3.864 -4.993 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.776 4.102 -7.319 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -9.324 7.269 -8.461 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -7.262 5.920 -9.163 1.00 0.00 H new ATOM 436 N ILE A 33 -9.586 4.798 -1.736 1.00 0.00 N ATOM 437 CA ILE A 33 -10.753 4.945 -0.810 1.00 0.00 C ATOM 438 C ILE A 33 -10.578 6.241 -0.034 1.00 0.00 C ATOM 439 O ILE A 33 -11.387 7.146 -0.105 1.00 0.00 O ATOM 440 CB ILE A 33 -10.747 3.749 0.174 1.00 0.00 C ATOM 441 CG1 ILE A 33 -9.988 2.535 -0.407 1.00 0.00 C ATOM 442 CG2 ILE A 33 -12.199 3.357 0.467 1.00 0.00 C ATOM 443 CD1 ILE A 33 -10.212 1.291 0.463 1.00 0.00 C ATOM 0 H ILE A 33 -8.774 4.323 -1.341 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.693 4.964 -1.361 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.234 4.049 1.088 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -10.328 2.340 -1.424 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -8.923 2.759 -0.464 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -12.216 2.515 1.159 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.722 4.204 0.912 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -12.694 3.073 -0.462 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -9.669 0.447 0.037 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -9.850 1.483 1.473 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.276 1.058 0.498 1.00 0.00 H new ATOM 455 N ASP A 34 -9.507 6.337 0.696 1.00 0.00 N ATOM 456 CA ASP A 34 -9.239 7.578 1.475 1.00 0.00 C ATOM 457 C ASP A 34 -8.376 8.542 0.649 1.00 0.00 C ATOM 458 O ASP A 34 -7.871 9.525 1.156 1.00 0.00 O ATOM 459 CB ASP A 34 -8.483 7.112 2.719 1.00 0.00 C ATOM 460 CG ASP A 34 -9.481 6.820 3.842 1.00 0.00 C ATOM 461 OD1 ASP A 34 -10.604 6.461 3.532 1.00 0.00 O ATOM 462 OD2 ASP A 34 -9.103 6.962 4.995 1.00 0.00 O ATOM 0 H ASP A 34 -8.801 5.607 0.789 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.154 8.110 1.733 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.903 6.218 2.492 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.776 7.878 3.036 1.00 0.00 H new ATOM 467 N GLN A 35 -8.201 8.271 -0.621 1.00 0.00 N ATOM 468 CA GLN A 35 -7.372 9.172 -1.476 1.00 0.00 C ATOM 469 C GLN A 35 -6.019 9.443 -0.811 1.00 0.00 C ATOM 470 O GLN A 35 -5.781 10.511 -0.285 1.00 0.00 O ATOM 471 CB GLN A 35 -8.180 10.465 -1.590 1.00 0.00 C ATOM 472 CG GLN A 35 -9.573 10.150 -2.139 1.00 0.00 C ATOM 473 CD GLN A 35 -9.689 10.676 -3.571 1.00 0.00 C ATOM 474 OE1 GLN A 35 -10.267 11.719 -3.803 1.00 0.00 O ATOM 475 NE2 GLN A 35 -9.158 9.993 -4.548 1.00 0.00 N ATOM 0 H GLN A 35 -8.597 7.463 -1.102 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.162 8.733 -2.452 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.262 10.942 -0.614 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.669 11.169 -2.247 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.748 9.074 -2.120 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -10.336 10.608 -1.509 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -8.673 9.117 -4.353 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -9.228 10.335 -5.506 1.00 0.00 H new ATOM 484 N THR A 36 -5.132 8.485 -0.827 1.00 0.00 N ATOM 485 CA THR A 36 -3.799 8.707 -0.188 1.00 0.00 C ATOM 486 C THR A 36 -2.758 7.729 -0.740 1.00 0.00 C ATOM 487 O THR A 36 -3.064 6.868 -1.541 1.00 0.00 O ATOM 488 CB THR A 36 -4.030 8.454 1.303 1.00 0.00 C ATOM 489 OG1 THR A 36 -4.983 7.411 1.462 1.00 0.00 O ATOM 490 CG2 THR A 36 -4.552 9.730 1.965 1.00 0.00 C ATOM 0 H THR A 36 -5.268 7.567 -1.250 1.00 0.00 H new ATOM 0 HA THR A 36 -3.417 9.709 -0.384 1.00 0.00 H new ATOM 0 HB THR A 36 -3.090 8.163 1.772 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.131 7.246 2.417 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.716 9.548 3.027 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.821 10.529 1.842 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.492 10.024 1.498 1.00 0.00 H new ATOM 498 N THR A 37 -1.528 7.854 -0.315 1.00 0.00 N ATOM 499 CA THR A 37 -0.466 6.929 -0.810 1.00 0.00 C ATOM 500 C THR A 37 0.409 6.459 0.352 1.00 0.00 C ATOM 501 O THR A 37 1.128 7.235 0.949 1.00 0.00 O ATOM 502 CB THR A 37 0.379 7.753 -1.782 1.00 0.00 C ATOM 503 OG1 THR A 37 1.060 8.772 -1.065 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.515 8.388 -2.844 1.00 0.00 C ATOM 0 H THR A 37 -1.213 8.557 0.354 1.00 0.00 H new ATOM 0 HA THR A 37 -0.895 6.046 -1.283 1.00 0.00 H new ATOM 0 HB THR A 37 1.102 7.100 -2.271 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.602 9.628 -1.198 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.096 8.973 -3.532 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.035 7.606 -3.397 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.245 9.039 -2.363 1.00 0.00 H new ATOM 512 N THR A 38 0.370 5.197 0.670 1.00 0.00 N ATOM 513 CA THR A 38 1.226 4.696 1.783 1.00 0.00 C ATOM 514 C THR A 38 2.237 3.692 1.233 1.00 0.00 C ATOM 515 O THR A 38 1.918 2.883 0.387 1.00 0.00 O ATOM 516 CB THR A 38 0.270 4.023 2.769 1.00 0.00 C ATOM 517 OG1 THR A 38 1.004 3.548 3.888 1.00 0.00 O ATOM 518 CG2 THR A 38 -0.431 2.854 2.084 1.00 0.00 C ATOM 0 H THR A 38 -0.212 4.495 0.213 1.00 0.00 H new ATOM 0 HA THR A 38 1.789 5.494 2.267 1.00 0.00 H new ATOM 0 HB THR A 38 -0.475 4.745 3.103 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.393 3.118 4.522 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.112 2.375 2.788 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.994 3.220 1.226 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.312 2.130 1.749 1.00 0.00 H new ATOM 526 N TRP A 39 3.454 3.741 1.693 1.00 0.00 N ATOM 527 CA TRP A 39 4.476 2.786 1.173 1.00 0.00 C ATOM 528 C TRP A 39 4.110 1.358 1.588 1.00 0.00 C ATOM 529 O TRP A 39 4.388 0.407 0.887 1.00 0.00 O ATOM 530 CB TRP A 39 5.816 3.189 1.810 1.00 0.00 C ATOM 531 CG TRP A 39 6.033 4.675 1.750 1.00 0.00 C ATOM 532 CD1 TRP A 39 5.794 5.530 2.773 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.547 5.492 0.651 1.00 0.00 C ATOM 534 NE1 TRP A 39 6.123 6.811 2.375 1.00 0.00 N ATOM 535 CE2 TRP A 39 6.593 6.839 1.080 1.00 0.00 C ATOM 536 CE3 TRP A 39 6.974 5.205 -0.662 1.00 0.00 C ATOM 537 CZ2 TRP A 39 7.046 7.861 0.248 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.430 6.231 -1.499 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.468 7.555 -1.046 1.00 0.00 C ATOM 0 H TRP A 39 3.786 4.395 2.402 1.00 0.00 H new ATOM 0 HA TRP A 39 4.531 2.818 0.085 1.00 0.00 H new ATOM 0 HB2 TRP A 39 5.839 2.859 2.849 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.631 2.681 1.296 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.408 5.254 3.743 1.00 0.00 H new ATOM 0 HE1 TRP A 39 6.029 7.636 2.968 1.00 0.00 H new ATOM 0 HE3 TRP A 39 6.949 4.188 -1.024 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 7.070 8.881 0.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 7.755 5.999 -2.502 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.824 8.339 -1.698 1.00 0.00 H new ATOM 550 N GLN A 40 3.493 1.202 2.726 1.00 0.00 N ATOM 551 CA GLN A 40 3.111 -0.164 3.188 1.00 0.00 C ATOM 552 C GLN A 40 1.655 -0.462 2.821 1.00 0.00 C ATOM 553 O GLN A 40 1.087 0.156 1.943 1.00 0.00 O ATOM 554 CB GLN A 40 3.286 -0.131 4.707 1.00 0.00 C ATOM 555 CG GLN A 40 4.422 -1.074 5.110 1.00 0.00 C ATOM 556 CD GLN A 40 5.092 -0.550 6.383 1.00 0.00 C ATOM 557 OE1 GLN A 40 5.969 0.288 6.320 1.00 0.00 O ATOM 558 NE2 GLN A 40 4.712 -1.012 7.542 1.00 0.00 N ATOM 0 H GLN A 40 3.236 1.961 3.357 1.00 0.00 H new ATOM 0 HA GLN A 40 3.718 -0.941 2.724 1.00 0.00 H new ATOM 0 HB2 GLN A 40 3.508 0.884 5.036 1.00 0.00 H new ATOM 0 HB3 GLN A 40 2.360 -0.430 5.197 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.033 -2.078 5.278 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.153 -1.146 4.304 1.00 0.00 H new ATOM 0 HE21 GLN A 40 3.975 -1.716 7.594 1.00 0.00 H new ATOM 0 HE22 GLN A 40 5.151 -0.670 8.396 1.00 0.00 H new ATOM 567 N ASP A 41 1.047 -1.405 3.485 1.00 0.00 N ATOM 568 CA ASP A 41 -0.373 -1.743 3.174 1.00 0.00 C ATOM 569 C ASP A 41 -1.219 -1.714 4.454 1.00 0.00 C ATOM 570 O ASP A 41 -0.688 -1.813 5.543 1.00 0.00 O ATOM 571 CB ASP A 41 -0.326 -3.157 2.594 1.00 0.00 C ATOM 572 CG ASP A 41 0.361 -4.095 3.591 1.00 0.00 C ATOM 573 OD1 ASP A 41 1.558 -3.957 3.775 1.00 0.00 O ATOM 574 OD2 ASP A 41 -0.324 -4.934 4.152 1.00 0.00 O ATOM 0 H ASP A 41 1.471 -1.957 4.230 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.824 -1.033 2.481 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.336 -3.509 2.384 1.00 0.00 H new ATOM 0 HB3 ASP A 41 0.215 -3.156 1.648 1.00 0.00 H new ATOM 579 N PRO A 42 -2.512 -1.578 4.283 1.00 0.00 N ATOM 580 CA PRO A 42 -3.427 -1.539 5.450 1.00 0.00 C ATOM 581 C PRO A 42 -3.553 -2.931 6.077 1.00 0.00 C ATOM 582 O PRO A 42 -2.748 -3.806 5.829 1.00 0.00 O ATOM 583 CB PRO A 42 -4.757 -1.091 4.850 1.00 0.00 C ATOM 584 CG PRO A 42 -4.689 -1.499 3.412 1.00 0.00 C ATOM 585 CD PRO A 42 -3.237 -1.451 3.010 1.00 0.00 C ATOM 0 HA PRO A 42 -3.080 -0.878 6.244 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -5.598 -1.565 5.356 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -4.892 -0.014 4.949 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -5.094 -2.502 3.276 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -5.283 -0.828 2.792 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -2.985 -2.260 2.325 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -2.994 -0.517 2.503 1.00 0.00 H new ATOM 593 N ARG A 43 -4.559 -3.139 6.885 1.00 0.00 N ATOM 594 CA ARG A 43 -4.745 -4.472 7.532 1.00 0.00 C ATOM 595 C ARG A 43 -3.500 -4.856 8.339 1.00 0.00 C ATOM 596 O ARG A 43 -3.416 -4.598 9.524 1.00 0.00 O ATOM 597 CB ARG A 43 -4.979 -5.454 6.379 1.00 0.00 C ATOM 598 CG ARG A 43 -6.471 -5.780 6.282 1.00 0.00 C ATOM 599 CD ARG A 43 -6.742 -6.555 4.992 1.00 0.00 C ATOM 600 NE ARG A 43 -6.781 -7.988 5.407 1.00 0.00 N ATOM 601 CZ ARG A 43 -7.776 -8.454 6.128 1.00 0.00 C ATOM 602 NH1 ARG A 43 -8.762 -7.677 6.502 1.00 0.00 N ATOM 603 NH2 ARG A 43 -7.782 -9.713 6.476 1.00 0.00 N ATOM 0 H ARG A 43 -5.263 -2.441 7.126 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.579 -4.473 8.233 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.629 -5.021 5.442 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.406 -6.367 6.543 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -6.782 -6.369 7.145 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -7.056 -4.861 6.296 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -7.685 -6.249 4.538 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.960 -6.379 4.253 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.026 -8.614 5.127 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -8.766 -6.693 6.234 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -9.526 -8.056 7.061 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -7.019 -10.325 6.188 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -8.550 -10.084 7.036 1.00 0.00 H new ATOM 617 N LYS A 44 -2.533 -5.463 7.713 1.00 0.00 N ATOM 618 CA LYS A 44 -1.298 -5.857 8.448 1.00 0.00 C ATOM 619 C LYS A 44 -0.697 -4.643 9.162 1.00 0.00 C ATOM 620 O LYS A 44 -0.228 -3.751 8.476 1.00 0.00 O ATOM 621 CB LYS A 44 -0.344 -6.375 7.371 1.00 0.00 C ATOM 622 CG LYS A 44 -0.585 -7.869 7.150 1.00 0.00 C ATOM 623 CD LYS A 44 -1.653 -8.059 6.071 1.00 0.00 C ATOM 624 CE LYS A 44 -1.308 -9.284 5.223 1.00 0.00 C ATOM 625 NZ LYS A 44 -2.186 -10.369 5.743 1.00 0.00 N ATOM 626 OXT LYS A 44 -0.716 -4.630 10.381 1.00 0.00 O ATOM 0 H LYS A 44 -2.543 -5.704 6.722 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.494 -6.608 9.213 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -0.499 -5.829 6.440 1.00 0.00 H new ATOM 0 HB3 LYS A 44 0.689 -6.203 7.673 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.342 -8.357 6.849 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.905 -8.338 8.080 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -2.632 -8.187 6.532 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.711 -7.172 5.441 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -1.494 -9.098 4.165 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -0.255 -9.548 5.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -2.323 -11.088 5.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -1.741 -10.807 6.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -3.108 -9.970 6.013 1.00 0.00 H new TER 640 LYS A 44 HETATM 641 C ACE B 45 6.457 14.499 1.957 1.00 0.00 C HETATM 642 O ACE B 45 5.362 14.765 1.502 1.00 0.00 O HETATM 643 CH3 ACE B 45 7.404 15.610 2.415 1.00 0.00 C HETATM 0 H1 ACE B 45 7.629 15.482 3.474 1.00 0.00 H new HETATM 0 H2 ACE B 45 8.328 15.561 1.839 1.00 0.00 H new HETATM 0 H3 ACE B 45 6.930 16.579 2.259 1.00 0.00 H new ATOM 647 N PRO B 46 6.914 13.285 2.096 1.00 0.00 N ATOM 648 CA PRO B 46 7.754 12.701 1.017 1.00 0.00 C ATOM 649 C PRO B 46 6.892 11.870 0.062 1.00 0.00 C ATOM 650 O PRO B 46 7.057 11.918 -1.140 1.00 0.00 O ATOM 651 CB PRO B 46 8.747 11.813 1.762 1.00 0.00 C ATOM 652 CG PRO B 46 8.065 11.466 3.041 1.00 0.00 C ATOM 653 CD PRO B 46 7.159 12.619 3.383 1.00 0.00 C ATOM 0 HA PRO B 46 8.247 13.457 0.407 1.00 0.00 H new ATOM 0 HB2 PRO B 46 8.987 10.919 1.187 1.00 0.00 H new ATOM 0 HB3 PRO B 46 9.686 12.336 1.944 1.00 0.00 H new ATOM 0 HG2 PRO B 46 7.493 10.544 2.935 1.00 0.00 H new ATOM 0 HG3 PRO B 46 8.794 11.300 3.834 1.00 0.00 H new ATOM 0 HD2 PRO B 46 6.229 12.273 3.835 1.00 0.00 H new ATOM 0 HD3 PRO B 46 7.629 13.295 4.097 1.00 0.00 H new ATOM 661 N LEU B 47 5.974 11.106 0.589 1.00 0.00 N ATOM 662 CA LEU B 47 5.103 10.273 -0.289 1.00 0.00 C ATOM 663 C LEU B 47 4.302 11.169 -1.247 1.00 0.00 C ATOM 664 O LEU B 47 4.192 12.359 -1.028 1.00 0.00 O ATOM 665 CB LEU B 47 4.168 9.528 0.667 1.00 0.00 C ATOM 666 CG LEU B 47 3.446 10.530 1.569 1.00 0.00 C ATOM 667 CD1 LEU B 47 1.948 10.216 1.582 1.00 0.00 C ATOM 668 CD2 LEU B 47 3.999 10.426 2.991 1.00 0.00 C ATOM 0 H LEU B 47 5.789 11.023 1.589 1.00 0.00 H new ATOM 0 HA LEU B 47 5.678 9.585 -0.909 1.00 0.00 H new ATOM 0 HB2 LEU B 47 3.442 8.946 0.100 1.00 0.00 H new ATOM 0 HB3 LEU B 47 4.738 8.824 1.273 1.00 0.00 H new ATOM 0 HG LEU B 47 3.604 11.540 1.190 1.00 0.00 H new ATOM 0 HD11 LEU B 47 1.432 10.930 2.225 1.00 0.00 H new ATOM 0 HD12 LEU B 47 1.552 10.288 0.569 1.00 0.00 H new ATOM 0 HD13 LEU B 47 1.791 9.206 1.962 1.00 0.00 H new ATOM 0 HD21 LEU B 47 3.485 11.140 3.634 1.00 0.00 H new ATOM 0 HD22 LEU B 47 3.841 9.416 3.370 1.00 0.00 H new ATOM 0 HD23 LEU B 47 5.066 10.647 2.983 1.00 0.00 H new ATOM 680 N PRO B 48 3.775 10.566 -2.286 1.00 0.00 N ATOM 681 CA PRO B 48 2.985 11.332 -3.286 1.00 0.00 C ATOM 682 C PRO B 48 1.630 11.751 -2.698 1.00 0.00 C ATOM 683 O PRO B 48 0.917 10.929 -2.158 1.00 0.00 O ATOM 684 CB PRO B 48 2.787 10.333 -4.425 1.00 0.00 C ATOM 685 CG PRO B 48 2.897 8.989 -3.779 1.00 0.00 C ATOM 686 CD PRO B 48 3.857 9.137 -2.629 1.00 0.00 C ATOM 0 HA PRO B 48 3.478 12.251 -3.604 1.00 0.00 H new ATOM 0 HB2 PRO B 48 1.816 10.464 -4.902 1.00 0.00 H new ATOM 0 HB3 PRO B 48 3.542 10.462 -5.200 1.00 0.00 H new ATOM 0 HG2 PRO B 48 1.923 8.648 -3.428 1.00 0.00 H new ATOM 0 HG3 PRO B 48 3.258 8.246 -4.491 1.00 0.00 H new ATOM 0 HD2 PRO B 48 3.573 8.506 -1.787 1.00 0.00 H new ATOM 0 HD3 PRO B 48 4.870 8.851 -2.914 1.00 0.00 H new ATOM 694 N PRO B 49 1.303 13.016 -2.825 1.00 0.00 N ATOM 695 CA PRO B 49 0.013 13.515 -2.301 1.00 0.00 C ATOM 696 C PRO B 49 -1.109 13.286 -3.322 1.00 0.00 C ATOM 697 O PRO B 49 -1.885 14.175 -3.612 1.00 0.00 O ATOM 698 CB PRO B 49 0.264 15.006 -2.109 1.00 0.00 C ATOM 699 CG PRO B 49 1.363 15.360 -3.071 1.00 0.00 C ATOM 700 CD PRO B 49 2.088 14.088 -3.450 1.00 0.00 C ATOM 0 HA PRO B 49 -0.300 13.012 -1.386 1.00 0.00 H new ATOM 0 HB2 PRO B 49 -0.637 15.584 -2.314 1.00 0.00 H new ATOM 0 HB3 PRO B 49 0.557 15.225 -1.082 1.00 0.00 H new ATOM 0 HG2 PRO B 49 0.951 15.841 -3.958 1.00 0.00 H new ATOM 0 HG3 PRO B 49 2.053 16.069 -2.615 1.00 0.00 H new ATOM 0 HD2 PRO B 49 2.135 13.966 -4.532 1.00 0.00 H new ATOM 0 HD3 PRO B 49 3.115 14.093 -3.084 1.00 0.00 H new ATOM 708 N TYR B 50 -1.199 12.101 -3.870 1.00 0.00 N ATOM 709 CA TYR B 50 -2.267 11.809 -4.876 1.00 0.00 C ATOM 710 C TYR B 50 -2.346 12.925 -5.924 1.00 0.00 C ATOM 711 O TYR B 50 -3.089 13.867 -5.703 1.00 0.00 O ATOM 712 CB TYR B 50 -3.564 11.732 -4.071 1.00 0.00 C ATOM 713 CG TYR B 50 -4.308 10.473 -4.446 1.00 0.00 C ATOM 714 CD1 TYR B 50 -4.906 10.363 -5.707 1.00 0.00 C ATOM 715 CD2 TYR B 50 -4.397 9.415 -3.535 1.00 0.00 C ATOM 716 CE1 TYR B 50 -5.592 9.195 -6.057 1.00 0.00 C ATOM 717 CE2 TYR B 50 -5.084 8.246 -3.886 1.00 0.00 C ATOM 718 CZ TYR B 50 -5.681 8.137 -5.147 1.00 0.00 C ATOM 719 OH TYR B 50 -6.357 6.984 -5.491 1.00 0.00 O ATOM 720 OXT TYR B 50 -1.665 12.817 -6.929 1.00 0.00 O ATOM 0 H TYR B 50 -0.577 11.320 -3.664 1.00 0.00 H new ATOM 0 HA TYR B 50 -2.070 10.886 -5.421 1.00 0.00 H new ATOM 0 HB2 TYR B 50 -3.344 11.734 -3.003 1.00 0.00 H new ATOM 0 HB3 TYR B 50 -4.182 12.607 -4.271 1.00 0.00 H new ATOM 0 HD1 TYR B 50 -4.838 11.180 -6.410 1.00 0.00 H new ATOM 0 HD2 TYR B 50 -3.936 9.500 -2.562 1.00 0.00 H new ATOM 0 HE1 TYR B 50 -6.053 9.110 -7.030 1.00 0.00 H new ATOM 0 HE2 TYR B 50 -5.153 7.429 -3.183 1.00 0.00 H new ATOM 0 HH TYR B 50 -5.958 6.220 -5.026 1.00 0.00 H new TER 730 TYR B 50