USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 356 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ 140:sc= 0.0426 (180deg=-0.304) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.0314 X(o=-0.031,f=0) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.791 F(o=-1.7!,f=-0.79) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 157:sc= -0.177 (180deg=-0.946) USER MOD Single : A 15 LYS NZ :NH3+ -141:sc= -6.63! (180deg=-7.96!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0221 K(o=-0.022,f=-1.4) USER MOD Single : A 27 GLN : amide:sc=-0.00167 X(o=-0.0017,f=-0.035) USER MOD Single : A 29 MET CE :methyl 173:sc=-0.00904 (180deg=-0.0596) USER MOD Single : A 30 HIS : no HD1:sc= -12.5! C(o=-12!,f=-19!) USER MOD Single : A 33 GLN :FLIP amide:sc= -3.86! C(o=-9.5!,f=-3.9!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 30.949 5.291 6.801 1.00 0.00 N ATOM 2 CA ARG A 1 30.838 4.652 8.101 1.00 0.00 C ATOM 3 C ARG A 1 29.809 3.520 8.050 1.00 0.00 C ATOM 4 O ARG A 1 29.265 3.219 6.990 1.00 0.00 O ATOM 5 CB ARG A 1 30.426 5.659 9.177 1.00 0.00 C ATOM 6 CG ARG A 1 29.095 6.325 8.822 1.00 0.00 C ATOM 7 CD ARG A 1 28.645 7.278 9.931 1.00 0.00 C ATOM 8 NE ARG A 1 28.901 8.679 9.530 1.00 0.00 N ATOM 9 CZ ARG A 1 28.125 9.375 8.673 1.00 0.00 C ATOM 10 NH1 ARG A 1 27.034 8.804 8.119 1.00 0.00 N ATOM 11 NH2 ARG A 1 28.448 10.622 8.385 1.00 0.00 N ATOM 0 H1 ARG A 1 31.038 6.320 6.926 1.00 0.00 H new ATOM 0 H2 ARG A 1 31.789 4.928 6.307 1.00 0.00 H new ATOM 0 H3 ARG A 1 30.099 5.083 6.238 1.00 0.00 H new ATOM 0 HA ARG A 1 31.817 4.246 8.356 1.00 0.00 H new ATOM 0 HB2 ARG A 1 30.339 5.154 10.139 1.00 0.00 H new ATOM 0 HB3 ARG A 1 31.200 6.419 9.285 1.00 0.00 H new ATOM 0 HG2 ARG A 1 29.197 6.874 7.886 1.00 0.00 H new ATOM 0 HG3 ARG A 1 28.334 5.562 8.663 1.00 0.00 H new ATOM 0 HD2 ARG A 1 27.583 7.137 10.134 1.00 0.00 H new ATOM 0 HD3 ARG A 1 29.178 7.052 10.854 1.00 0.00 H new ATOM 0 HE ARG A 1 29.715 9.148 9.926 1.00 0.00 H new ATOM 0 HH11 ARG A 1 26.791 7.840 8.347 1.00 0.00 H new ATOM 0 HH12 ARG A 1 26.452 9.337 7.472 1.00 0.00 H new ATOM 0 HH21 ARG A 1 29.274 11.046 8.808 1.00 0.00 H new ATOM 0 HH22 ARG A 1 27.872 11.162 7.739 1.00 0.00 H new ATOM 24 N GLN A 2 29.575 2.924 9.211 1.00 0.00 N ATOM 25 CA GLN A 2 28.622 1.832 9.312 1.00 0.00 C ATOM 26 C GLN A 2 29.107 0.627 8.503 1.00 0.00 C ATOM 27 O GLN A 2 28.430 0.185 7.576 1.00 0.00 O ATOM 28 CB GLN A 2 27.231 2.275 8.855 1.00 0.00 C ATOM 29 CG GLN A 2 26.639 3.304 9.820 1.00 0.00 C ATOM 30 CD GLN A 2 25.109 3.267 9.792 1.00 0.00 C ATOM 31 OE1 GLN A 2 24.488 3.003 8.775 1.00 0.00 O ATOM 32 NE2 GLN A 2 24.539 3.545 10.959 1.00 0.00 N ATOM 0 H GLN A 2 30.029 3.177 10.089 1.00 0.00 H new ATOM 0 HA GLN A 2 28.548 1.536 10.358 1.00 0.00 H new ATOM 0 HB2 GLN A 2 27.292 2.703 7.854 1.00 0.00 H new ATOM 0 HB3 GLN A 2 26.572 1.409 8.792 1.00 0.00 H new ATOM 0 HG2 GLN A 2 26.993 3.104 10.832 1.00 0.00 H new ATOM 0 HG3 GLN A 2 26.987 4.302 9.552 1.00 0.00 H new ATOM 0 HE21 GLN A 2 25.118 3.758 11.772 1.00 0.00 H new ATOM 0 HE22 GLN A 2 23.522 3.546 11.043 1.00 0.00 H new ATOM 41 N ILE A 3 30.275 0.131 8.883 1.00 0.00 N ATOM 42 CA ILE A 3 30.858 -1.014 8.204 1.00 0.00 C ATOM 43 C ILE A 3 30.454 -2.294 8.937 1.00 0.00 C ATOM 44 O ILE A 3 30.854 -3.390 8.544 1.00 0.00 O ATOM 45 CB ILE A 3 32.371 -0.838 8.062 1.00 0.00 C ATOM 46 CG1 ILE A 3 32.778 0.620 8.289 1.00 0.00 C ATOM 47 CG2 ILE A 3 32.859 -1.365 6.710 1.00 0.00 C ATOM 48 CD1 ILE A 3 33.073 0.882 9.767 1.00 0.00 C ATOM 0 H ILE A 3 30.834 0.501 9.652 1.00 0.00 H new ATOM 0 HA ILE A 3 30.473 -1.093 7.187 1.00 0.00 H new ATOM 0 HB ILE A 3 32.858 -1.432 8.835 1.00 0.00 H new ATOM 0 HG12 ILE A 3 33.659 0.853 7.692 1.00 0.00 H new ATOM 0 HG13 ILE A 3 31.980 1.281 7.951 1.00 0.00 H new ATOM 0 HG21 ILE A 3 33.938 -1.228 6.634 1.00 0.00 H new ATOM 0 HG22 ILE A 3 32.621 -2.425 6.625 1.00 0.00 H new ATOM 0 HG23 ILE A 3 32.366 -0.817 5.907 1.00 0.00 H new ATOM 0 HD11 ILE A 3 33.360 1.925 9.901 1.00 0.00 H new ATOM 0 HD12 ILE A 3 32.182 0.671 10.359 1.00 0.00 H new ATOM 0 HD13 ILE A 3 33.888 0.236 10.095 1.00 0.00 H new ATOM 60 N LYS A 4 29.667 -2.115 9.987 1.00 0.00 N ATOM 61 CA LYS A 4 29.204 -3.244 10.777 1.00 0.00 C ATOM 62 C LYS A 4 27.921 -3.802 10.159 1.00 0.00 C ATOM 63 O LYS A 4 27.345 -4.759 10.674 1.00 0.00 O ATOM 64 CB LYS A 4 29.055 -2.844 12.246 1.00 0.00 C ATOM 65 CG LYS A 4 30.421 -2.741 12.929 1.00 0.00 C ATOM 66 CD LYS A 4 30.269 -2.604 14.445 1.00 0.00 C ATOM 67 CE LYS A 4 31.464 -1.867 15.051 1.00 0.00 C ATOM 68 NZ LYS A 4 31.062 -0.518 15.510 1.00 0.00 N ATOM 0 H LYS A 4 29.338 -1.205 10.310 1.00 0.00 H new ATOM 0 HA LYS A 4 29.941 -4.047 10.762 1.00 0.00 H new ATOM 0 HB2 LYS A 4 28.537 -1.887 12.315 1.00 0.00 H new ATOM 0 HB3 LYS A 4 28.439 -3.578 12.766 1.00 0.00 H new ATOM 0 HG2 LYS A 4 31.014 -3.626 12.698 1.00 0.00 H new ATOM 0 HG3 LYS A 4 30.964 -1.882 12.536 1.00 0.00 H new ATOM 0 HD2 LYS A 4 29.350 -2.065 14.675 1.00 0.00 H new ATOM 0 HD3 LYS A 4 30.180 -3.592 14.896 1.00 0.00 H new ATOM 0 HE2 LYS A 4 31.865 -2.438 15.888 1.00 0.00 H new ATOM 0 HE3 LYS A 4 32.261 -1.784 14.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 31.885 -0.031 15.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 30.701 0.030 14.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 30.317 -0.604 16.231 1.00 0.00 H new ATOM 81 N ILE A 5 27.511 -3.181 9.063 1.00 0.00 N ATOM 82 CA ILE A 5 26.307 -3.604 8.369 1.00 0.00 C ATOM 83 C ILE A 5 26.695 -4.342 7.087 1.00 0.00 C ATOM 84 O ILE A 5 26.332 -3.920 5.989 1.00 0.00 O ATOM 85 CB ILE A 5 25.377 -2.412 8.135 1.00 0.00 C ATOM 86 CG1 ILE A 5 25.401 -1.455 9.328 1.00 0.00 C ATOM 87 CG2 ILE A 5 23.958 -2.880 7.805 1.00 0.00 C ATOM 88 CD1 ILE A 5 24.519 -0.231 9.069 1.00 0.00 C ATOM 0 H ILE A 5 27.992 -2.388 8.638 1.00 0.00 H new ATOM 0 HA ILE A 5 25.741 -4.305 8.982 1.00 0.00 H new ATOM 0 HB ILE A 5 25.743 -1.858 7.270 1.00 0.00 H new ATOM 0 HG12 ILE A 5 25.055 -1.974 10.222 1.00 0.00 H new ATOM 0 HG13 ILE A 5 26.425 -1.135 9.521 1.00 0.00 H new ATOM 0 HG21 ILE A 5 23.317 -2.013 7.643 1.00 0.00 H new ATOM 0 HG22 ILE A 5 23.977 -3.491 6.902 1.00 0.00 H new ATOM 0 HG23 ILE A 5 23.567 -3.470 8.634 1.00 0.00 H new ATOM 0 HD11 ILE A 5 24.555 0.432 9.933 1.00 0.00 H new ATOM 0 HD12 ILE A 5 24.882 0.300 8.189 1.00 0.00 H new ATOM 0 HD13 ILE A 5 23.491 -0.552 8.900 1.00 0.00 H new ATOM 100 N TRP A 6 27.428 -5.430 7.266 1.00 0.00 N ATOM 101 CA TRP A 6 27.869 -6.231 6.137 1.00 0.00 C ATOM 102 C TRP A 6 26.649 -6.534 5.267 1.00 0.00 C ATOM 103 O TRP A 6 26.776 -6.727 4.059 1.00 0.00 O ATOM 104 CB TRP A 6 28.595 -7.493 6.610 1.00 0.00 C ATOM 105 CG TRP A 6 27.786 -8.345 7.589 1.00 0.00 C ATOM 106 CD1 TRP A 6 26.737 -9.136 7.321 1.00 0.00 C ATOM 107 CD2 TRP A 6 28.004 -8.464 9.010 1.00 0.00 C ATOM 108 NE1 TRP A 6 26.264 -9.752 8.463 1.00 0.00 N ATOM 109 CE2 TRP A 6 27.060 -9.329 9.522 1.00 0.00 C ATOM 110 CE3 TRP A 6 28.967 -7.859 9.836 1.00 0.00 C ATOM 111 CZ2 TRP A 6 26.986 -9.669 10.879 1.00 0.00 C ATOM 112 CZ3 TRP A 6 28.880 -8.207 11.189 1.00 0.00 C ATOM 113 CH2 TRP A 6 27.935 -9.078 11.721 1.00 0.00 C ATOM 0 H TRP A 6 27.728 -5.776 8.177 1.00 0.00 H new ATOM 0 HA TRP A 6 28.597 -5.684 5.537 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.851 -8.100 5.741 1.00 0.00 H new ATOM 0 HB3 TRP A 6 29.533 -7.204 7.084 1.00 0.00 H new ATOM 0 HD1 TRP A 6 26.315 -9.274 6.336 1.00 0.00 H new ATOM 0 HE1 TRP A 6 25.476 -10.398 8.519 1.00 0.00 H new ATOM 0 HE3 TRP A 6 29.715 -7.179 9.457 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 26.237 -10.350 11.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 29.597 -7.768 11.867 1.00 0.00 H new ATOM 0 HH2 TRP A 6 27.934 -9.297 12.779 1.00 0.00 H new ATOM 124 N PHE A 7 25.493 -6.566 5.913 1.00 0.00 N ATOM 125 CA PHE A 7 24.251 -6.842 5.213 1.00 0.00 C ATOM 126 C PHE A 7 23.647 -5.558 4.641 1.00 0.00 C ATOM 127 O PHE A 7 22.445 -5.491 4.389 1.00 0.00 O ATOM 128 CB PHE A 7 23.282 -7.434 6.239 1.00 0.00 C ATOM 129 CG PHE A 7 22.268 -8.413 5.644 1.00 0.00 C ATOM 130 CD1 PHE A 7 22.684 -9.615 5.163 1.00 0.00 C ATOM 131 CD2 PHE A 7 20.949 -8.080 5.594 1.00 0.00 C ATOM 132 CE1 PHE A 7 21.743 -10.524 4.610 1.00 0.00 C ATOM 133 CE2 PHE A 7 20.008 -8.989 5.041 1.00 0.00 C ATOM 134 CZ PHE A 7 20.425 -10.191 4.561 1.00 0.00 C ATOM 0 H PHE A 7 25.391 -6.405 6.915 1.00 0.00 H new ATOM 0 HA PHE A 7 24.435 -7.526 4.384 1.00 0.00 H new ATOM 0 HB2 PHE A 7 23.855 -7.946 7.012 1.00 0.00 H new ATOM 0 HB3 PHE A 7 22.744 -6.621 6.727 1.00 0.00 H new ATOM 0 HD1 PHE A 7 23.731 -9.879 5.201 1.00 0.00 H new ATOM 0 HD2 PHE A 7 20.618 -7.125 5.975 1.00 0.00 H new ATOM 0 HE1 PHE A 7 22.074 -11.479 4.229 1.00 0.00 H new ATOM 0 HE2 PHE A 7 18.961 -8.726 5.002 1.00 0.00 H new ATOM 0 HZ PHE A 7 19.709 -10.882 4.141 1.00 0.00 H new ATOM 144 N GLN A 8 24.509 -4.570 4.452 1.00 0.00 N ATOM 145 CA GLN A 8 24.076 -3.291 3.914 1.00 0.00 C ATOM 146 C GLN A 8 25.285 -2.459 3.483 1.00 0.00 C ATOM 147 O GLN A 8 25.344 -1.259 3.745 1.00 0.00 O ATOM 148 CB GLN A 8 23.221 -2.531 4.929 1.00 0.00 C ATOM 149 CG GLN A 8 22.250 -1.581 4.225 1.00 0.00 C ATOM 150 CD GLN A 8 20.896 -1.555 4.938 1.00 0.00 C ATOM 151 OE1 GLN A 8 20.503 -0.572 5.545 1.00 0.00 O ATOM 152 NE2 GLN A 8 20.206 -2.687 4.831 1.00 0.00 N ATOM 0 H GLN A 8 25.505 -4.629 4.662 1.00 0.00 H new ATOM 0 HA GLN A 8 23.458 -3.479 3.036 1.00 0.00 H new ATOM 0 HB2 GLN A 8 22.663 -3.239 5.542 1.00 0.00 H new ATOM 0 HB3 GLN A 8 23.866 -1.965 5.602 1.00 0.00 H new ATOM 0 HG2 GLN A 8 22.672 -0.576 4.201 1.00 0.00 H new ATOM 0 HG3 GLN A 8 22.114 -1.895 3.190 1.00 0.00 H new ATOM 0 HE21 GLN A 8 20.593 -3.473 4.308 1.00 0.00 H new ATOM 0 HE22 GLN A 8 19.290 -2.769 5.272 1.00 0.00 H new ATOM 161 N ASN A 9 26.222 -3.131 2.829 1.00 0.00 N ATOM 162 CA ASN A 9 27.427 -2.468 2.358 1.00 0.00 C ATOM 163 C ASN A 9 27.974 -3.217 1.142 1.00 0.00 C ATOM 164 O ASN A 9 28.555 -4.293 1.280 1.00 0.00 O ATOM 165 CB ASN A 9 28.511 -2.466 3.439 1.00 0.00 C ATOM 166 CG ASN A 9 28.584 -1.107 4.139 1.00 0.00 C ATOM 167 OD1 ASN A 9 27.536 -0.840 4.911 1.00 0.00 O flip ATOM 168 ND2 ASN A 9 29.530 -0.352 3.986 1.00 0.00 N flip ATOM 0 H ASN A 9 26.171 -4.127 2.614 1.00 0.00 H new ATOM 0 HA ASN A 9 27.169 -1.440 2.102 1.00 0.00 H new ATOM 0 HB2 ASN A 9 28.301 -3.246 4.171 1.00 0.00 H new ATOM 0 HB3 ASN A 9 29.477 -2.701 2.991 1.00 0.00 H new ATOM 0 HD21 ASN A 9 30.303 -0.620 3.377 1.00 0.00 H new ATOM 0 HD22 ASN A 9 29.548 0.547 4.467 1.00 0.00 H new ATOM 175 N ARG A 10 27.768 -2.619 -0.023 1.00 0.00 N ATOM 176 CA ARG A 10 28.233 -3.217 -1.263 1.00 0.00 C ATOM 177 C ARG A 10 27.839 -2.341 -2.454 1.00 0.00 C ATOM 178 O ARG A 10 28.575 -2.256 -3.436 1.00 0.00 O ATOM 179 CB ARG A 10 27.649 -4.618 -1.453 1.00 0.00 C ATOM 180 CG ARG A 10 26.213 -4.689 -0.930 1.00 0.00 C ATOM 181 CD ARG A 10 25.217 -4.234 -1.999 1.00 0.00 C ATOM 182 NE ARG A 10 24.237 -3.294 -1.411 1.00 0.00 N ATOM 183 CZ ARG A 10 22.940 -3.227 -1.777 1.00 0.00 C ATOM 184 NH1 ARG A 10 22.455 -4.046 -2.735 1.00 0.00 N ATOM 185 NH2 ARG A 10 22.152 -2.348 -1.185 1.00 0.00 N ATOM 0 H ARG A 10 27.286 -1.727 -0.134 1.00 0.00 H new ATOM 0 HA ARG A 10 29.319 -3.294 -1.207 1.00 0.00 H new ATOM 0 HB2 ARG A 10 27.668 -4.884 -2.510 1.00 0.00 H new ATOM 0 HB3 ARG A 10 28.267 -5.348 -0.930 1.00 0.00 H new ATOM 0 HG2 ARG A 10 25.983 -5.710 -0.625 1.00 0.00 H new ATOM 0 HG3 ARG A 10 26.113 -4.062 -0.044 1.00 0.00 H new ATOM 0 HD2 ARG A 10 25.747 -3.752 -2.820 1.00 0.00 H new ATOM 0 HD3 ARG A 10 24.699 -5.098 -2.417 1.00 0.00 H new ATOM 0 HE ARG A 10 24.562 -2.657 -0.684 1.00 0.00 H new ATOM 0 HH11 ARG A 10 23.070 -4.722 -3.188 1.00 0.00 H new ATOM 0 HH12 ARG A 10 21.473 -3.989 -3.006 1.00 0.00 H new ATOM 0 HH21 ARG A 10 22.526 -1.733 -0.463 1.00 0.00 H new ATOM 0 HH22 ARG A 10 21.169 -2.284 -1.450 1.00 0.00 H new ATOM 198 N ARG A 11 26.679 -1.714 -2.329 1.00 0.00 N ATOM 199 CA ARG A 11 26.179 -0.848 -3.382 1.00 0.00 C ATOM 200 C ARG A 11 27.251 0.162 -3.794 1.00 0.00 C ATOM 201 O ARG A 11 27.688 0.975 -2.981 1.00 0.00 O ATOM 202 CB ARG A 11 24.927 -0.095 -2.929 1.00 0.00 C ATOM 203 CG ARG A 11 23.769 -0.317 -3.904 1.00 0.00 C ATOM 204 CD ARG A 11 23.586 -1.806 -4.208 1.00 0.00 C ATOM 205 NE ARG A 11 23.857 -2.066 -5.640 1.00 0.00 N ATOM 206 CZ ARG A 11 24.349 -3.229 -6.117 1.00 0.00 C ATOM 207 NH1 ARG A 11 24.630 -4.249 -5.280 1.00 0.00 N ATOM 208 NH2 ARG A 11 24.552 -3.353 -7.416 1.00 0.00 N ATOM 0 H ARG A 11 26.071 -1.789 -1.514 1.00 0.00 H new ATOM 0 HA ARG A 11 25.922 -1.478 -4.234 1.00 0.00 H new ATOM 0 HB2 ARG A 11 24.637 -0.430 -1.933 1.00 0.00 H new ATOM 0 HB3 ARG A 11 25.146 0.970 -2.856 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.850 0.087 -3.480 1.00 0.00 H new ATOM 0 HG3 ARG A 11 23.959 0.226 -4.830 1.00 0.00 H new ATOM 0 HD2 ARG A 11 24.260 -2.398 -3.588 1.00 0.00 H new ATOM 0 HD3 ARG A 11 22.571 -2.115 -3.959 1.00 0.00 H new ATOM 0 HE ARG A 11 23.660 -1.320 -6.307 1.00 0.00 H new ATOM 0 HH11 ARG A 11 24.471 -4.145 -4.278 1.00 0.00 H new ATOM 0 HH12 ARG A 11 25.001 -5.124 -5.649 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.338 -2.577 -8.042 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.923 -4.225 -7.793 1.00 0.00 H new ATOM 221 N MET A 12 27.645 0.076 -5.056 1.00 0.00 N ATOM 222 CA MET A 12 28.659 0.973 -5.586 1.00 0.00 C ATOM 223 C MET A 12 30.065 0.460 -5.268 1.00 0.00 C ATOM 224 O MET A 12 31.050 0.963 -5.806 1.00 0.00 O ATOM 225 CB MET A 12 28.474 2.366 -4.981 1.00 0.00 C ATOM 226 CG MET A 12 28.787 3.455 -6.010 1.00 0.00 C ATOM 227 SD MET A 12 30.551 3.692 -6.133 1.00 0.00 S ATOM 228 CE MET A 12 30.598 5.346 -6.803 1.00 0.00 C ATOM 0 H MET A 12 27.281 -0.600 -5.727 1.00 0.00 H new ATOM 0 HA MET A 12 28.546 1.020 -6.669 1.00 0.00 H new ATOM 0 HB2 MET A 12 27.450 2.479 -4.626 1.00 0.00 H new ATOM 0 HB3 MET A 12 29.126 2.480 -4.115 1.00 0.00 H new ATOM 0 HG2 MET A 12 28.381 3.175 -6.982 1.00 0.00 H new ATOM 0 HG3 MET A 12 28.306 4.389 -5.720 1.00 0.00 H new ATOM 0 HE1 MET A 12 31.635 5.653 -6.943 1.00 0.00 H new ATOM 0 HE2 MET A 12 30.081 5.365 -7.763 1.00 0.00 H new ATOM 0 HE3 MET A 12 30.107 6.032 -6.113 1.00 0.00 H new ATOM 238 N LYS A 13 30.114 -0.535 -4.394 1.00 0.00 N ATOM 239 CA LYS A 13 31.382 -1.121 -3.999 1.00 0.00 C ATOM 240 C LYS A 13 31.430 -1.242 -2.474 1.00 0.00 C ATOM 241 O LYS A 13 32.342 -1.857 -1.924 1.00 0.00 O ATOM 242 CB LYS A 13 32.548 -0.326 -4.588 1.00 0.00 C ATOM 243 CG LYS A 13 33.890 -0.870 -4.095 1.00 0.00 C ATOM 244 CD LYS A 13 35.055 -0.053 -4.659 1.00 0.00 C ATOM 245 CE LYS A 13 36.396 -0.715 -4.335 1.00 0.00 C ATOM 246 NZ LYS A 13 36.409 -2.118 -4.806 1.00 0.00 N ATOM 0 H LYS A 13 29.295 -0.950 -3.949 1.00 0.00 H new ATOM 0 HA LYS A 13 31.477 -2.129 -4.404 1.00 0.00 H new ATOM 0 HB2 LYS A 13 32.511 -0.373 -5.676 1.00 0.00 H new ATOM 0 HB3 LYS A 13 32.453 0.724 -4.310 1.00 0.00 H new ATOM 0 HG2 LYS A 13 33.918 -0.845 -3.006 1.00 0.00 H new ATOM 0 HG3 LYS A 13 33.995 -1.913 -4.393 1.00 0.00 H new ATOM 0 HD2 LYS A 13 34.946 0.046 -5.739 1.00 0.00 H new ATOM 0 HD3 LYS A 13 35.033 0.954 -4.243 1.00 0.00 H new ATOM 0 HE2 LYS A 13 37.206 -0.159 -4.807 1.00 0.00 H new ATOM 0 HE3 LYS A 13 36.573 -0.685 -3.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 37.392 -2.429 -4.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 35.949 -2.726 -4.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 35.895 -2.186 -5.708 1.00 0.00 H new ATOM 259 N TRP A 14 30.435 -0.646 -1.834 1.00 0.00 N ATOM 260 CA TRP A 14 30.351 -0.678 -0.383 1.00 0.00 C ATOM 261 C TRP A 14 29.210 0.246 0.046 1.00 0.00 C ATOM 262 O TRP A 14 29.275 0.869 1.104 1.00 0.00 O ATOM 263 CB TRP A 14 31.693 -0.306 0.252 1.00 0.00 C ATOM 264 CG TRP A 14 32.660 0.395 -0.704 1.00 0.00 C ATOM 265 CD1 TRP A 14 33.970 0.165 -0.868 1.00 0.00 C ATOM 266 CD2 TRP A 14 32.339 1.459 -1.625 1.00 0.00 C ATOM 267 NE1 TRP A 14 34.514 0.997 -1.824 1.00 0.00 N ATOM 268 CE2 TRP A 14 33.490 1.809 -2.299 1.00 0.00 C ATOM 269 CE3 TRP A 14 31.116 2.103 -1.880 1.00 0.00 C ATOM 270 CZ2 TRP A 14 33.534 2.815 -3.273 1.00 0.00 C ATOM 271 CZ3 TRP A 14 31.175 3.105 -2.856 1.00 0.00 C ATOM 272 CH2 TRP A 14 32.326 3.471 -3.544 1.00 0.00 C ATOM 0 H TRP A 14 29.679 -0.138 -2.294 1.00 0.00 H new ATOM 0 HA TRP A 14 30.132 -1.686 -0.032 1.00 0.00 H new ATOM 0 HB2 TRP A 14 31.511 0.343 1.109 1.00 0.00 H new ATOM 0 HB3 TRP A 14 32.167 -1.211 0.633 1.00 0.00 H new ATOM 0 HD1 TRP A 14 34.530 -0.579 -0.320 1.00 0.00 H new ATOM 0 HE1 TRP A 14 35.488 1.014 -2.127 1.00 0.00 H new ATOM 0 HE3 TRP A 14 30.203 1.845 -1.364 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 34.449 3.071 -3.787 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 30.261 3.631 -3.091 1.00 0.00 H new ATOM 0 HH2 TRP A 14 32.289 4.257 -4.284 1.00 0.00 H new ATOM 283 N LYS A 15 28.190 0.304 -0.799 1.00 0.00 N ATOM 284 CA LYS A 15 27.036 1.142 -0.519 1.00 0.00 C ATOM 285 C LYS A 15 27.417 2.611 -0.715 1.00 0.00 C ATOM 286 O LYS A 15 28.363 3.097 -0.098 1.00 0.00 O ATOM 287 CB LYS A 15 26.472 0.832 0.869 1.00 0.00 C ATOM 288 CG LYS A 15 25.275 -0.115 0.776 1.00 0.00 C ATOM 289 CD LYS A 15 23.958 0.666 0.746 1.00 0.00 C ATOM 290 CE LYS A 15 23.005 0.175 1.838 1.00 0.00 C ATOM 291 NZ LYS A 15 21.716 -0.249 1.248 1.00 0.00 N ATOM 0 H LYS A 15 28.139 -0.215 -1.676 1.00 0.00 H new ATOM 0 HA LYS A 15 26.230 0.926 -1.220 1.00 0.00 H new ATOM 0 HB2 LYS A 15 27.248 0.383 1.489 1.00 0.00 H new ATOM 0 HB3 LYS A 15 26.170 1.758 1.358 1.00 0.00 H new ATOM 0 HG2 LYS A 15 25.360 -0.727 -0.122 1.00 0.00 H new ATOM 0 HG3 LYS A 15 25.279 -0.796 1.627 1.00 0.00 H new ATOM 0 HD2 LYS A 15 24.158 1.729 0.884 1.00 0.00 H new ATOM 0 HD3 LYS A 15 23.487 0.554 -0.230 1.00 0.00 H new ATOM 0 HE2 LYS A 15 23.457 -0.658 2.376 1.00 0.00 H new ATOM 0 HE3 LYS A 15 22.835 0.969 2.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 20.936 0.045 1.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 21.600 0.193 0.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 21.705 -1.284 1.145 1.00 0.00 H new ATOM 304 N LYS A 16 26.661 3.276 -1.577 1.00 0.00 N ATOM 305 CA LYS A 16 26.908 4.679 -1.861 1.00 0.00 C ATOM 306 C LYS A 16 25.828 5.200 -2.810 1.00 0.00 C ATOM 307 O LYS A 16 25.365 6.331 -2.669 1.00 0.00 O ATOM 308 CB LYS A 16 28.333 4.877 -2.382 1.00 0.00 C ATOM 309 CG LYS A 16 28.671 6.364 -2.501 1.00 0.00 C ATOM 310 CD LYS A 16 30.011 6.678 -1.832 1.00 0.00 C ATOM 311 CE LYS A 16 30.534 8.049 -2.266 1.00 0.00 C ATOM 312 NZ LYS A 16 30.004 9.110 -1.380 1.00 0.00 N ATOM 0 H LYS A 16 25.877 2.869 -2.088 1.00 0.00 H new ATOM 0 HA LYS A 16 26.842 5.270 -0.948 1.00 0.00 H new ATOM 0 HB2 LYS A 16 29.041 4.392 -1.709 1.00 0.00 H new ATOM 0 HB3 LYS A 16 28.438 4.397 -3.355 1.00 0.00 H new ATOM 0 HG2 LYS A 16 28.710 6.648 -3.552 1.00 0.00 H new ATOM 0 HG3 LYS A 16 27.882 6.958 -2.039 1.00 0.00 H new ATOM 0 HD2 LYS A 16 29.894 6.656 -0.748 1.00 0.00 H new ATOM 0 HD3 LYS A 16 30.739 5.909 -2.090 1.00 0.00 H new ATOM 0 HE2 LYS A 16 31.624 8.055 -2.238 1.00 0.00 H new ATOM 0 HE3 LYS A 16 30.240 8.247 -3.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 30.369 10.034 -1.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 28.965 9.115 -1.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 30.306 8.928 -0.401 1.00 0.00 H new ATOM 325 N ARG A 17 25.457 4.351 -3.758 1.00 0.00 N ATOM 326 CA ARG A 17 24.440 4.712 -4.730 1.00 0.00 C ATOM 327 C ARG A 17 23.045 4.517 -4.135 1.00 0.00 C ATOM 328 O ARG A 17 22.088 5.161 -4.564 1.00 0.00 O ATOM 329 CB ARG A 17 24.568 3.867 -6.000 1.00 0.00 C ATOM 330 CG ARG A 17 24.131 2.423 -5.744 1.00 0.00 C ATOM 331 CD ARG A 17 22.776 2.137 -6.395 1.00 0.00 C ATOM 332 NE ARG A 17 22.926 1.107 -7.446 1.00 0.00 N ATOM 333 CZ ARG A 17 23.246 1.377 -8.730 1.00 0.00 C ATOM 334 NH1 ARG A 17 23.450 2.650 -9.132 1.00 0.00 N ATOM 335 NH2 ARG A 17 23.354 0.378 -9.586 1.00 0.00 N ATOM 0 H ARG A 17 25.843 3.414 -3.873 1.00 0.00 H new ATOM 0 HA ARG A 17 24.585 5.761 -4.989 1.00 0.00 H new ATOM 0 HB2 ARG A 17 23.958 4.300 -6.792 1.00 0.00 H new ATOM 0 HB3 ARG A 17 25.601 3.882 -6.349 1.00 0.00 H new ATOM 0 HG2 ARG A 17 24.880 1.737 -6.139 1.00 0.00 H new ATOM 0 HG3 ARG A 17 24.068 2.243 -4.671 1.00 0.00 H new ATOM 0 HD2 ARG A 17 22.066 1.798 -5.641 1.00 0.00 H new ATOM 0 HD3 ARG A 17 22.370 3.052 -6.827 1.00 0.00 H new ATOM 0 HE ARG A 17 22.779 0.132 -7.185 1.00 0.00 H new ATOM 0 HH11 ARG A 17 23.363 3.416 -8.464 1.00 0.00 H new ATOM 0 HH12 ARG A 17 23.691 2.846 -10.104 1.00 0.00 H new ATOM 0 HH21 ARG A 17 23.196 -0.580 -9.274 1.00 0.00 H new ATOM 0 HH22 ARG A 17 23.595 0.564 -10.559 1.00 0.00 H new ATOM 348 N VAL A 18 22.971 3.628 -3.156 1.00 0.00 N ATOM 349 CA VAL A 18 21.708 3.341 -2.498 1.00 0.00 C ATOM 350 C VAL A 18 21.099 4.647 -1.983 1.00 0.00 C ATOM 351 O VAL A 18 19.953 4.967 -2.295 1.00 0.00 O ATOM 352 CB VAL A 18 21.918 2.302 -1.394 1.00 0.00 C ATOM 353 CG1 VAL A 18 21.284 2.765 -0.080 1.00 0.00 C ATOM 354 CG2 VAL A 18 21.372 0.937 -1.815 1.00 0.00 C ATOM 0 H VAL A 18 23.766 3.096 -2.802 1.00 0.00 H new ATOM 0 HA VAL A 18 20.999 2.907 -3.203 1.00 0.00 H new ATOM 0 HB VAL A 18 22.991 2.197 -1.231 1.00 0.00 H new ATOM 0 HG11 VAL A 18 21.447 2.010 0.689 1.00 0.00 H new ATOM 0 HG12 VAL A 18 21.739 3.705 0.232 1.00 0.00 H new ATOM 0 HG13 VAL A 18 20.213 2.911 -0.224 1.00 0.00 H new ATOM 0 HG21 VAL A 18 21.534 0.217 -1.013 1.00 0.00 H new ATOM 0 HG22 VAL A 18 20.304 1.019 -2.019 1.00 0.00 H new ATOM 0 HG23 VAL A 18 21.888 0.600 -2.714 1.00 0.00 H new ATOM 364 N PHE A 19 21.892 5.366 -1.202 1.00 0.00 N ATOM 365 CA PHE A 19 21.445 6.630 -0.641 1.00 0.00 C ATOM 366 C PHE A 19 20.829 7.521 -1.721 1.00 0.00 C ATOM 367 O PHE A 19 20.050 8.423 -1.416 1.00 0.00 O ATOM 368 CB PHE A 19 22.680 7.325 -0.066 1.00 0.00 C ATOM 369 CG PHE A 19 23.546 6.426 0.818 1.00 0.00 C ATOM 370 CD1 PHE A 19 22.964 5.473 1.596 1.00 0.00 C ATOM 371 CD2 PHE A 19 24.898 6.577 0.827 1.00 0.00 C ATOM 372 CE1 PHE A 19 23.767 4.637 2.416 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.701 5.742 1.648 1.00 0.00 C ATOM 374 CZ PHE A 19 25.119 4.790 2.425 1.00 0.00 C ATOM 0 H PHE A 19 22.842 5.097 -0.944 1.00 0.00 H new ATOM 0 HA PHE A 19 20.687 6.452 0.121 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.288 7.702 -0.889 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.360 8.189 0.516 1.00 0.00 H new ATOM 0 HD1 PHE A 19 21.891 5.353 1.590 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.361 7.332 0.209 1.00 0.00 H new ATOM 0 HE1 PHE A 19 23.305 3.880 3.032 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.774 5.863 1.655 1.00 0.00 H new ATOM 0 HZ PHE A 19 25.730 4.155 3.049 1.00 0.00 H new ATOM 384 N ASN A 20 21.200 7.237 -2.961 1.00 0.00 N ATOM 385 CA ASN A 20 20.693 8.003 -4.087 1.00 0.00 C ATOM 386 C ASN A 20 19.189 7.762 -4.226 1.00 0.00 C ATOM 387 O ASN A 20 18.396 8.698 -4.141 1.00 0.00 O ATOM 388 CB ASN A 20 21.364 7.571 -5.393 1.00 0.00 C ATOM 389 CG ASN A 20 21.323 8.696 -6.428 1.00 0.00 C ATOM 390 OD1 ASN A 20 20.721 9.738 -6.228 1.00 0.00 O ATOM 391 ND2 ASN A 20 21.996 8.430 -7.544 1.00 0.00 N ATOM 0 H ASN A 20 21.845 6.488 -3.211 1.00 0.00 H new ATOM 0 HA ASN A 20 20.906 9.056 -3.903 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.399 7.289 -5.198 1.00 0.00 H new ATOM 0 HB3 ASN A 20 20.862 6.689 -5.790 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.029 9.119 -8.296 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.479 7.538 -7.648 1.00 0.00 H new ATOM 398 N ASP A 21 18.842 6.501 -4.439 1.00 0.00 N ATOM 399 CA ASP A 21 17.446 6.125 -4.592 1.00 0.00 C ATOM 400 C ASP A 21 16.633 6.721 -3.440 1.00 0.00 C ATOM 401 O ASP A 21 15.646 7.418 -3.668 1.00 0.00 O ATOM 402 CB ASP A 21 17.278 4.605 -4.552 1.00 0.00 C ATOM 403 CG ASP A 21 18.266 3.822 -5.420 1.00 0.00 C ATOM 404 OD1 ASP A 21 19.439 3.651 -5.056 1.00 0.00 O ATOM 405 OD2 ASP A 21 17.782 3.373 -6.528 1.00 0.00 O ATOM 0 H ASP A 21 19.503 5.727 -4.509 1.00 0.00 H new ATOM 0 HA ASP A 21 17.098 6.501 -5.554 1.00 0.00 H new ATOM 0 HB2 ASP A 21 17.380 4.270 -3.520 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.265 4.358 -4.868 1.00 0.00 H new ATOM 411 N ALA A 22 17.079 6.424 -2.228 1.00 0.00 N ATOM 412 CA ALA A 22 16.405 6.921 -1.040 1.00 0.00 C ATOM 413 C ALA A 22 16.246 8.438 -1.148 1.00 0.00 C ATOM 414 O ALA A 22 15.392 9.025 -0.484 1.00 0.00 O ATOM 415 CB ALA A 22 17.191 6.503 0.205 1.00 0.00 C ATOM 0 H ALA A 22 17.899 5.846 -2.043 1.00 0.00 H new ATOM 0 HA ALA A 22 15.407 6.490 -0.955 1.00 0.00 H new ATOM 0 HB1 ALA A 22 16.686 6.876 1.096 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.251 5.416 0.250 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.197 6.920 0.157 1.00 0.00 H new ATOM 421 N ARG A 23 17.082 9.031 -1.988 1.00 0.00 N ATOM 422 CA ARG A 23 17.044 10.469 -2.191 1.00 0.00 C ATOM 423 C ARG A 23 16.085 10.820 -3.330 1.00 0.00 C ATOM 424 O ARG A 23 16.477 11.472 -4.297 1.00 0.00 O ATOM 425 CB ARG A 23 18.435 11.016 -2.517 1.00 0.00 C ATOM 426 CG ARG A 23 18.650 12.388 -1.875 1.00 0.00 C ATOM 427 CD ARG A 23 19.610 12.292 -0.686 1.00 0.00 C ATOM 428 NE ARG A 23 18.946 12.788 0.541 1.00 0.00 N ATOM 429 CZ ARG A 23 18.848 14.093 0.874 1.00 0.00 C ATOM 430 NH1 ARG A 23 19.371 15.045 0.073 1.00 0.00 N ATOM 431 NH2 ARG A 23 18.234 14.423 1.994 1.00 0.00 N ATOM 0 H ARG A 23 17.790 8.541 -2.536 1.00 0.00 H new ATOM 0 HA ARG A 23 16.695 10.925 -1.265 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.195 10.321 -2.161 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.555 11.094 -3.598 1.00 0.00 H new ATOM 0 HG2 ARG A 23 19.050 13.081 -2.615 1.00 0.00 H new ATOM 0 HG3 ARG A 23 17.694 12.792 -1.543 1.00 0.00 H new ATOM 0 HD2 ARG A 23 19.927 11.258 -0.546 1.00 0.00 H new ATOM 0 HD3 ARG A 23 20.508 12.876 -0.885 1.00 0.00 H new ATOM 0 HE ARG A 23 18.537 12.101 1.174 1.00 0.00 H new ATOM 0 HH11 ARG A 23 19.844 14.781 -0.791 1.00 0.00 H new ATOM 0 HH12 ARG A 23 19.293 16.029 0.332 1.00 0.00 H new ATOM 0 HH21 ARG A 23 17.842 13.697 2.594 1.00 0.00 H new ATOM 0 HH22 ARG A 23 18.151 15.404 2.260 1.00 0.00 H new ATOM 444 N ASP A 24 14.848 10.372 -3.179 1.00 0.00 N ATOM 445 CA ASP A 24 13.830 10.630 -4.182 1.00 0.00 C ATOM 446 C ASP A 24 12.488 10.877 -3.491 1.00 0.00 C ATOM 447 O ASP A 24 12.044 12.019 -3.377 1.00 0.00 O ATOM 448 CB ASP A 24 13.665 9.434 -5.121 1.00 0.00 C ATOM 449 CG ASP A 24 14.471 9.514 -6.419 1.00 0.00 C ATOM 450 OD1 ASP A 24 14.743 10.608 -6.936 1.00 0.00 O ATOM 451 OD2 ASP A 24 14.829 8.376 -6.910 1.00 0.00 O ATOM 0 H ASP A 24 14.527 9.831 -2.376 1.00 0.00 H new ATOM 0 HA ASP A 24 14.140 11.501 -4.759 1.00 0.00 H new ATOM 0 HB2 ASP A 24 13.955 8.529 -4.587 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.609 9.332 -5.372 1.00 0.00 H new ATOM 457 N ILE A 25 11.879 9.787 -3.047 1.00 0.00 N ATOM 458 CA ILE A 25 10.596 9.871 -2.369 1.00 0.00 C ATOM 459 C ILE A 25 10.576 8.881 -1.202 1.00 0.00 C ATOM 460 O ILE A 25 10.437 9.281 -0.047 1.00 0.00 O ATOM 461 CB ILE A 25 9.450 9.671 -3.364 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.799 10.269 -4.728 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.139 10.232 -2.810 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.806 11.799 -4.670 1.00 0.00 C ATOM 0 H ILE A 25 12.250 8.842 -3.143 1.00 0.00 H new ATOM 0 HA ILE A 25 10.452 10.866 -1.947 1.00 0.00 H new ATOM 0 HB ILE A 25 9.306 8.600 -3.509 1.00 0.00 H new ATOM 0 HG12 ILE A 25 10.777 9.909 -5.048 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.077 9.933 -5.472 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.341 10.077 -3.536 1.00 0.00 H new ATOM 0 HG22 ILE A 25 7.888 9.720 -1.881 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.252 11.299 -2.618 1.00 0.00 H new ATOM 0 HD11 ILE A 25 10.057 12.199 -5.652 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.820 12.156 -4.374 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.546 12.132 -3.943 1.00 0.00 H new ATOM 476 N ILE A 26 10.716 7.609 -1.544 1.00 0.00 N ATOM 477 CA ILE A 26 10.716 6.559 -0.538 1.00 0.00 C ATOM 478 C ILE A 26 11.382 5.309 -1.113 1.00 0.00 C ATOM 479 O ILE A 26 10.823 4.214 -1.041 1.00 0.00 O ATOM 480 CB ILE A 26 9.298 6.318 -0.016 1.00 0.00 C ATOM 481 CG1 ILE A 26 8.929 7.337 1.063 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.132 4.878 0.474 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.114 8.490 0.474 1.00 0.00 C ATOM 0 H ILE A 26 10.830 7.281 -2.503 1.00 0.00 H new ATOM 0 HA ILE A 26 11.302 6.861 0.330 1.00 0.00 H new ATOM 0 HB ILE A 26 8.602 6.460 -0.842 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.356 6.847 1.850 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.836 7.727 1.525 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.115 4.733 0.840 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.323 4.189 -0.349 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.839 4.684 1.281 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.865 9.200 1.263 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.699 8.993 -0.296 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.196 8.099 0.035 1.00 0.00 H new ATOM 495 N GLN A 27 12.567 5.510 -1.671 1.00 0.00 N ATOM 496 CA GLN A 27 13.315 4.411 -2.258 1.00 0.00 C ATOM 497 C GLN A 27 12.357 3.357 -2.816 1.00 0.00 C ATOM 498 O GLN A 27 12.588 2.158 -2.659 1.00 0.00 O ATOM 499 CB GLN A 27 14.275 3.796 -1.238 1.00 0.00 C ATOM 500 CG GLN A 27 14.845 2.473 -1.752 1.00 0.00 C ATOM 501 CD GLN A 27 16.312 2.314 -1.349 1.00 0.00 C ATOM 502 OE1 GLN A 27 16.711 2.601 -0.232 1.00 0.00 O ATOM 503 NE2 GLN A 27 17.092 1.842 -2.318 1.00 0.00 N ATOM 0 H GLN A 27 13.028 6.418 -1.729 1.00 0.00 H new ATOM 0 HA GLN A 27 13.914 4.801 -3.081 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.089 4.492 -1.033 1.00 0.00 H new ATOM 0 HB3 GLN A 27 13.753 3.630 -0.296 1.00 0.00 H new ATOM 0 HG2 GLN A 27 14.263 1.643 -1.353 1.00 0.00 H new ATOM 0 HG3 GLN A 27 14.756 2.432 -2.838 1.00 0.00 H new ATOM 0 HE21 GLN A 27 16.694 1.622 -3.231 1.00 0.00 H new ATOM 0 HE22 GLN A 27 18.088 1.701 -2.148 1.00 0.00 H new ATOM 512 N ARG A 28 11.302 3.840 -3.457 1.00 0.00 N ATOM 513 CA ARG A 28 10.310 2.954 -4.039 1.00 0.00 C ATOM 514 C ARG A 28 9.325 3.751 -4.897 1.00 0.00 C ATOM 515 O ARG A 28 9.501 3.864 -6.109 1.00 0.00 O ATOM 516 CB ARG A 28 9.538 2.201 -2.953 1.00 0.00 C ATOM 517 CG ARG A 28 8.121 1.864 -3.421 1.00 0.00 C ATOM 518 CD ARG A 28 7.693 0.482 -2.925 1.00 0.00 C ATOM 519 NE ARG A 28 6.315 0.186 -3.375 1.00 0.00 N ATOM 520 CZ ARG A 28 5.541 -0.788 -2.853 1.00 0.00 C ATOM 521 NH1 ARG A 28 6.004 -1.570 -1.855 1.00 0.00 N ATOM 522 NH2 ARG A 28 4.324 -0.965 -3.333 1.00 0.00 N ATOM 0 H ARG A 28 11.114 4.834 -3.586 1.00 0.00 H new ATOM 0 HA ARG A 28 10.836 2.230 -4.661 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.067 1.284 -2.695 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.491 2.807 -2.048 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.424 2.618 -3.054 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.077 1.893 -4.510 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.378 -0.277 -3.302 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.745 0.445 -1.837 1.00 0.00 H new ATOM 0 HE ARG A 28 5.926 0.754 -4.127 1.00 0.00 H new ATOM 0 HH11 ARG A 28 6.946 -1.427 -1.490 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.412 -2.304 -1.466 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.982 -0.370 -4.087 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.726 -1.697 -2.950 1.00 0.00 H new ATOM 535 N MET A 29 8.308 4.282 -4.233 1.00 0.00 N ATOM 536 CA MET A 29 7.294 5.065 -4.919 1.00 0.00 C ATOM 537 C MET A 29 7.933 6.045 -5.906 1.00 0.00 C ATOM 538 O MET A 29 7.247 6.614 -6.754 1.00 0.00 O ATOM 539 CB MET A 29 6.467 5.840 -3.893 1.00 0.00 C ATOM 540 CG MET A 29 7.346 6.341 -2.745 1.00 0.00 C ATOM 541 SD MET A 29 6.476 7.587 -1.808 1.00 0.00 S ATOM 542 CE MET A 29 5.315 6.557 -0.926 1.00 0.00 C ATOM 0 H MET A 29 8.165 4.185 -3.228 1.00 0.00 H new ATOM 0 HA MET A 29 6.651 4.384 -5.477 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.979 6.686 -4.378 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.678 5.200 -3.499 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.618 5.509 -2.095 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.274 6.754 -3.140 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.773 7.161 -0.198 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.609 6.118 -1.631 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.853 5.762 -0.409 1.00 0.00 H new ATOM 552 N HIS A 30 9.240 6.212 -5.763 1.00 0.00 N ATOM 553 CA HIS A 30 9.978 7.112 -6.631 1.00 0.00 C ATOM 554 C HIS A 30 10.059 6.519 -8.038 1.00 0.00 C ATOM 555 O HIS A 30 10.271 7.242 -9.010 1.00 0.00 O ATOM 556 CB HIS A 30 11.354 7.429 -6.041 1.00 0.00 C ATOM 557 CG HIS A 30 12.211 6.210 -5.794 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.079 5.040 -6.522 1.00 0.00 N ATOM 559 CD2 HIS A 30 13.213 5.993 -4.894 1.00 0.00 C ATOM 560 CE1 HIS A 30 12.965 4.165 -6.072 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.667 4.757 -5.062 1.00 0.00 N ATOM 0 H HIS A 30 9.806 5.739 -5.059 1.00 0.00 H new ATOM 0 HA HIS A 30 9.451 8.063 -6.706 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.882 8.101 -6.717 1.00 0.00 H new ATOM 0 HB3 HIS A 30 11.221 7.964 -5.100 1.00 0.00 H new ATOM 0 HD2 HIS A 30 13.575 6.706 -4.168 1.00 0.00 H new ATOM 0 HE1 HIS A 30 13.107 3.159 -6.440 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.417 4.321 -4.525 1.00 0.00 H new ATOM 569 N LEU A 31 9.887 5.206 -8.103 1.00 0.00 N ATOM 570 CA LEU A 31 9.938 4.506 -9.375 1.00 0.00 C ATOM 571 C LEU A 31 8.520 4.377 -9.938 1.00 0.00 C ATOM 572 O LEU A 31 7.599 5.043 -9.468 1.00 0.00 O ATOM 573 CB LEU A 31 10.663 3.168 -9.222 1.00 0.00 C ATOM 574 CG LEU A 31 12.183 3.206 -9.388 1.00 0.00 C ATOM 575 CD1 LEU A 31 12.744 1.801 -9.615 1.00 0.00 C ATOM 576 CD2 LEU A 31 12.588 4.171 -10.503 1.00 0.00 C ATOM 0 H LEU A 31 9.712 4.609 -7.295 1.00 0.00 H new ATOM 0 HA LEU A 31 10.519 5.075 -10.100 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.435 2.765 -8.235 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.255 2.471 -9.953 1.00 0.00 H new ATOM 0 HG LEU A 31 12.619 3.582 -8.462 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.827 1.856 -9.730 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.501 1.170 -8.760 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.304 1.375 -10.517 1.00 0.00 H new ATOM 0 HD21 LEU A 31 13.674 4.179 -10.600 1.00 0.00 H new ATOM 0 HD22 LEU A 31 12.142 3.848 -11.444 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.238 5.174 -10.261 1.00 0.00 H new ATOM 588 N ARG A 32 8.391 3.517 -10.937 1.00 0.00 N ATOM 589 CA ARG A 32 7.103 3.293 -11.569 1.00 0.00 C ATOM 590 C ARG A 32 7.226 2.231 -12.664 1.00 0.00 C ATOM 591 O ARG A 32 6.403 2.178 -13.577 1.00 0.00 O ATOM 592 CB ARG A 32 6.556 4.585 -12.181 1.00 0.00 C ATOM 593 CG ARG A 32 5.051 4.713 -11.938 1.00 0.00 C ATOM 594 CD ARG A 32 4.255 4.148 -13.116 1.00 0.00 C ATOM 595 NE ARG A 32 3.381 5.197 -13.686 1.00 0.00 N ATOM 596 CZ ARG A 32 2.128 5.453 -13.257 1.00 0.00 C ATOM 597 NH1 ARG A 32 1.589 4.736 -12.248 1.00 0.00 N ATOM 598 NH2 ARG A 32 1.435 6.415 -13.839 1.00 0.00 N ATOM 0 H ARG A 32 9.158 2.967 -11.324 1.00 0.00 H new ATOM 0 HA ARG A 32 6.413 2.948 -10.799 1.00 0.00 H new ATOM 0 HB2 ARG A 32 7.072 5.443 -11.749 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.757 4.598 -13.252 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.780 4.184 -11.024 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.791 5.761 -11.788 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.937 3.776 -13.881 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.653 3.301 -12.786 1.00 0.00 H new ATOM 0 HE ARG A 32 3.749 5.762 -14.451 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.130 3.994 -11.804 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.641 4.936 -11.930 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.849 6.952 -14.601 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.486 6.621 -13.526 1.00 0.00 H new ATOM 611 N GLN A 33 8.259 1.413 -12.536 1.00 0.00 N ATOM 612 CA GLN A 33 8.502 0.356 -13.503 1.00 0.00 C ATOM 613 C GLN A 33 7.507 -0.789 -13.298 1.00 0.00 C ATOM 614 O GLN A 33 7.488 -1.745 -14.071 1.00 0.00 O ATOM 615 CB GLN A 33 9.943 -0.148 -13.417 1.00 0.00 C ATOM 616 CG GLN A 33 10.882 0.730 -14.247 1.00 0.00 C ATOM 617 CD GLN A 33 11.333 1.956 -13.450 1.00 0.00 C ATOM 618 OE1 GLN A 33 10.332 2.727 -13.033 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 12.510 2.187 -13.230 1.00 0.00 N flip ATOM 0 H GLN A 33 8.938 1.460 -11.777 1.00 0.00 H new ATOM 0 HA GLN A 33 8.356 0.765 -14.503 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.269 -0.153 -12.377 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.994 -1.177 -13.772 1.00 0.00 H new ATOM 0 HG2 GLN A 33 11.753 0.150 -14.553 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.376 1.050 -15.158 1.00 0.00 H new ATOM 0 HE21 GLN A 33 13.228 1.553 -13.580 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.776 3.014 -12.696 1.00 0.00 H new ATOM 628 N TYR A 34 6.704 -0.653 -12.253 1.00 0.00 N ATOM 629 CA TYR A 34 5.710 -1.664 -11.937 1.00 0.00 C ATOM 630 C TYR A 34 4.347 -1.296 -12.527 1.00 0.00 C ATOM 631 O TYR A 34 3.346 -1.951 -12.242 1.00 0.00 O ATOM 632 CB TYR A 34 5.602 -1.686 -10.411 1.00 0.00 C ATOM 633 CG TYR A 34 4.494 -0.792 -9.852 1.00 0.00 C ATOM 634 CD1 TYR A 34 4.586 0.579 -9.976 1.00 0.00 C ATOM 635 CD2 TYR A 34 3.401 -1.357 -9.225 1.00 0.00 C ATOM 636 CE1 TYR A 34 3.542 1.421 -9.449 1.00 0.00 C ATOM 637 CE2 TYR A 34 2.358 -0.516 -8.700 1.00 0.00 C ATOM 638 CZ TYR A 34 2.479 0.831 -8.838 1.00 0.00 C ATOM 639 OH TYR A 34 1.494 1.626 -8.341 1.00 0.00 O ATOM 0 H TYR A 34 6.722 0.142 -11.614 1.00 0.00 H new ATOM 0 HA TYR A 34 6.000 -2.630 -12.350 1.00 0.00 H new ATOM 0 HB2 TYR A 34 5.427 -2.711 -10.084 1.00 0.00 H new ATOM 0 HB3 TYR A 34 6.556 -1.374 -9.985 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.440 1.021 -10.468 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.329 -2.430 -9.129 1.00 0.00 H new ATOM 0 HE1 TYR A 34 3.602 2.496 -9.537 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.498 -0.945 -8.207 1.00 0.00 H new ATOM 0 HH TYR A 34 0.798 1.069 -7.934 1.00 0.00 H new ATOM 649 N GLU A 35 4.353 -0.250 -13.340 1.00 0.00 N ATOM 650 CA GLU A 35 3.130 0.214 -13.973 1.00 0.00 C ATOM 651 C GLU A 35 2.470 -0.928 -14.750 1.00 0.00 C ATOM 652 O GLU A 35 2.754 -2.098 -14.501 1.00 0.00 O ATOM 653 CB GLU A 35 3.403 1.411 -14.884 1.00 0.00 C ATOM 654 CG GLU A 35 2.197 2.351 -14.931 1.00 0.00 C ATOM 655 CD GLU A 35 1.881 2.767 -16.368 1.00 0.00 C ATOM 656 OE1 GLU A 35 0.756 2.549 -16.844 1.00 0.00 O ATOM 657 OE2 GLU A 35 2.853 3.335 -16.998 1.00 0.00 O ATOM 0 H GLU A 35 5.186 0.290 -13.575 1.00 0.00 H new ATOM 0 HA GLU A 35 2.443 0.543 -13.194 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.278 1.954 -14.525 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.635 1.061 -15.890 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.330 1.857 -14.493 1.00 0.00 H new ATOM 0 HG3 GLU A 35 2.398 3.237 -14.328 1.00 0.00 H new ATOM 665 N LEU A 36 1.603 -0.546 -15.676 1.00 0.00 N ATOM 666 CA LEU A 36 0.901 -1.523 -16.491 1.00 0.00 C ATOM 667 C LEU A 36 1.862 -2.651 -16.870 1.00 0.00 C ATOM 668 O LEU A 36 1.445 -3.795 -17.042 1.00 0.00 O ATOM 669 CB LEU A 36 0.246 -0.843 -17.696 1.00 0.00 C ATOM 670 CG LEU A 36 1.064 -0.837 -18.989 1.00 0.00 C ATOM 671 CD1 LEU A 36 2.429 -0.183 -18.771 1.00 0.00 C ATOM 672 CD2 LEU A 36 1.189 -2.249 -19.564 1.00 0.00 C ATOM 0 H LEU A 36 1.371 0.426 -15.880 1.00 0.00 H new ATOM 0 HA LEU A 36 0.086 -1.975 -15.926 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.706 -1.336 -17.894 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.020 0.189 -17.427 1.00 0.00 H new ATOM 0 HG LEU A 36 0.534 -0.235 -19.727 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.990 -0.192 -19.705 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.291 0.846 -18.441 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.981 -0.737 -18.011 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.775 -2.217 -20.483 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.685 -2.894 -18.839 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.196 -2.643 -19.780 1.00 0.00 H new ATOM 684 N LEU A 37 3.131 -2.289 -16.987 1.00 0.00 N ATOM 685 CA LEU A 37 4.155 -3.258 -17.341 1.00 0.00 C ATOM 686 C LEU A 37 3.543 -4.339 -18.233 1.00 0.00 C ATOM 687 O LEU A 37 3.216 -5.427 -17.760 1.00 0.00 O ATOM 688 CB LEU A 37 4.831 -3.807 -16.084 1.00 0.00 C ATOM 689 CG LEU A 37 6.334 -3.546 -15.960 1.00 0.00 C ATOM 690 CD1 LEU A 37 6.901 -4.194 -14.696 1.00 0.00 C ATOM 691 CD2 LEU A 37 7.074 -4.000 -17.220 1.00 0.00 C ATOM 0 H LEU A 37 3.474 -1.339 -16.843 1.00 0.00 H new ATOM 0 HA LEU A 37 4.947 -2.781 -17.918 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.335 -3.379 -15.213 1.00 0.00 H new ATOM 0 HB3 LEU A 37 4.665 -4.884 -16.048 1.00 0.00 H new ATOM 0 HG LEU A 37 6.488 -2.471 -15.866 1.00 0.00 H new ATOM 0 HD11 LEU A 37 7.970 -3.993 -14.633 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.402 -3.781 -13.820 1.00 0.00 H new ATOM 0 HD13 LEU A 37 6.736 -5.271 -14.734 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.140 -3.804 -17.106 1.00 0.00 H new ATOM 0 HD22 LEU A 37 6.916 -5.068 -17.370 1.00 0.00 H new ATOM 0 HD23 LEU A 37 6.694 -3.452 -18.082 1.00 0.00 H new TER 703 LEU A 37