USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 297 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 4 SER OG : rot 133:sc= 1.33 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot -62:sc= 0.579 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 148:sc= -0.0853 (180deg=-0.562) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 136:sc= -8.77! (180deg=-10.9!) USER MOD Single : A 23 ASN : amide:sc= -0.107 X(o=-0.11,f=-0.0043) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0.564 K(o=0.56,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -17.317 -1.323 2.484 1.00 0.00 N ATOM 2 CA PRO A 1 -18.167 -0.227 2.072 1.00 0.00 C ATOM 3 C PRO A 1 -17.911 0.980 2.963 1.00 0.00 C ATOM 4 O PRO A 1 -18.706 1.279 3.851 1.00 0.00 O ATOM 5 CB PRO A 1 -19.592 -0.747 2.251 1.00 0.00 C ATOM 6 CG PRO A 1 -19.448 -1.734 3.409 1.00 0.00 C ATOM 7 CD PRO A 1 -18.079 -2.358 3.150 1.00 0.00 C ATOM 0 H2 PRO A 1 -16.591 -0.976 3.110 1.00 0.00 H new ATOM 0 H3 PRO A 1 -16.846 -1.716 1.669 1.00 0.00 H new ATOM 0 HA PRO A 1 -17.983 0.090 1.046 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -20.289 0.057 2.488 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -19.962 -1.233 1.348 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -19.488 -1.232 4.376 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -20.241 -2.482 3.405 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -17.601 -2.663 4.081 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -18.162 -3.249 2.528 1.00 0.00 H new ATOM 15 N PRO A 2 -16.796 1.674 2.725 1.00 0.00 N ATOM 16 CA PRO A 2 -16.390 2.847 3.469 1.00 0.00 C ATOM 17 C PRO A 2 -17.284 4.022 3.098 1.00 0.00 C ATOM 18 O PRO A 2 -18.347 3.834 2.510 1.00 0.00 O ATOM 19 CB PRO A 2 -14.946 3.102 3.041 1.00 0.00 C ATOM 20 CG PRO A 2 -14.918 2.567 1.610 1.00 0.00 C ATOM 21 CD PRO A 2 -15.839 1.352 1.688 1.00 0.00 C ATOM 0 HA PRO A 2 -16.471 2.714 4.548 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -14.693 4.161 3.082 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -14.236 2.580 3.682 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -15.281 3.305 0.895 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -13.910 2.292 1.300 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -16.336 1.171 0.735 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -15.281 0.448 1.933 1.00 0.00 H new ATOM 29 N LEU A 3 -16.852 5.236 3.445 1.00 0.00 N ATOM 30 CA LEU A 3 -17.614 6.433 3.149 1.00 0.00 C ATOM 31 C LEU A 3 -17.376 6.854 1.706 1.00 0.00 C ATOM 32 O LEU A 3 -17.888 7.880 1.264 1.00 0.00 O ATOM 33 CB LEU A 3 -17.207 7.546 4.111 1.00 0.00 C ATOM 34 CG LEU A 3 -18.380 7.880 5.028 1.00 0.00 C ATOM 35 CD1 LEU A 3 -18.342 6.972 6.254 1.00 0.00 C ATOM 36 CD2 LEU A 3 -18.280 9.337 5.470 1.00 0.00 C ATOM 0 H LEU A 3 -15.973 5.408 3.933 1.00 0.00 H new ATOM 0 HA LEU A 3 -18.678 6.231 3.276 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -16.347 7.233 4.703 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -16.905 8.432 3.552 1.00 0.00 H new ATOM 0 HG LEU A 3 -19.316 7.726 4.492 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -19.180 7.210 6.909 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -18.413 5.931 5.938 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -17.406 7.125 6.791 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -19.117 9.577 6.125 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -17.344 9.491 6.007 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -18.307 9.986 4.594 1.00 0.00 H new ATOM 48 N SER A 4 -16.597 6.057 0.971 1.00 0.00 N ATOM 49 CA SER A 4 -16.298 6.350 -0.416 1.00 0.00 C ATOM 50 C SER A 4 -16.483 5.097 -1.260 1.00 0.00 C ATOM 51 O SER A 4 -17.350 4.275 -0.973 1.00 0.00 O ATOM 52 CB SER A 4 -14.868 6.871 -0.527 1.00 0.00 C ATOM 53 OG SER A 4 -14.629 7.810 0.497 1.00 0.00 O ATOM 0 H SER A 4 -16.165 5.203 1.323 1.00 0.00 H new ATOM 0 HA SER A 4 -16.980 7.116 -0.786 1.00 0.00 H new ATOM 0 HB2 SER A 4 -14.161 6.045 -0.449 1.00 0.00 H new ATOM 0 HB3 SER A 4 -14.713 7.333 -1.502 1.00 0.00 H new ATOM 0 HG SER A 4 -13.776 7.607 0.935 1.00 0.00 H new ATOM 59 N GLN A 5 -15.664 4.953 -2.305 1.00 0.00 N ATOM 60 CA GLN A 5 -15.742 3.804 -3.184 1.00 0.00 C ATOM 61 C GLN A 5 -14.845 4.017 -4.395 1.00 0.00 C ATOM 62 O GLN A 5 -14.101 3.120 -4.784 1.00 0.00 O ATOM 63 CB GLN A 5 -17.191 3.593 -3.616 1.00 0.00 C ATOM 64 CG GLN A 5 -17.789 4.925 -4.060 1.00 0.00 C ATOM 65 CD GLN A 5 -19.282 4.789 -4.323 1.00 0.00 C ATOM 66 OE1 GLN A 5 -20.081 4.789 -3.389 1.00 0.00 O ATOM 67 NE2 GLN A 5 -19.657 4.672 -5.599 1.00 0.00 N ATOM 0 H GLN A 5 -14.940 5.626 -2.556 1.00 0.00 H new ATOM 0 HA GLN A 5 -15.400 2.914 -2.656 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -17.237 2.872 -4.432 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -17.771 3.179 -2.791 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -17.618 5.679 -3.292 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -17.286 5.271 -4.963 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -18.955 4.677 -6.339 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -20.645 4.577 -5.834 1.00 0.00 H new ATOM 76 N GLU A 6 -14.915 5.210 -4.990 1.00 0.00 N ATOM 77 CA GLU A 6 -14.107 5.532 -6.149 1.00 0.00 C ATOM 78 C GLU A 6 -12.784 4.783 -6.085 1.00 0.00 C ATOM 79 O GLU A 6 -12.552 3.860 -6.863 1.00 0.00 O ATOM 80 CB GLU A 6 -13.873 7.039 -6.202 1.00 0.00 C ATOM 81 CG GLU A 6 -13.931 7.613 -4.790 1.00 0.00 C ATOM 82 CD GLU A 6 -12.924 8.741 -4.620 1.00 0.00 C ATOM 83 OE1 GLU A 6 -11.832 8.621 -5.216 1.00 0.00 O ATOM 84 OE2 GLU A 6 -13.265 9.702 -3.897 1.00 0.00 O ATOM 0 H GLU A 6 -15.527 5.965 -4.681 1.00 0.00 H new ATOM 0 HA GLU A 6 -14.629 5.225 -7.055 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -12.904 7.252 -6.653 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.627 7.513 -6.830 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -14.935 7.983 -4.585 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -13.727 6.826 -4.064 1.00 0.00 H new ATOM 91 N THR A 7 -11.915 5.181 -5.154 1.00 0.00 N ATOM 92 CA THR A 7 -10.623 4.543 -4.995 1.00 0.00 C ATOM 93 C THR A 7 -10.741 3.363 -4.041 1.00 0.00 C ATOM 94 O THR A 7 -11.103 2.263 -4.452 1.00 0.00 O ATOM 95 CB THR A 7 -9.615 5.562 -4.473 1.00 0.00 C ATOM 96 OG1 THR A 7 -10.265 6.794 -4.248 1.00 0.00 O ATOM 97 CG2 THR A 7 -8.505 5.754 -5.502 1.00 0.00 C ATOM 0 H THR A 7 -12.091 5.945 -4.501 1.00 0.00 H new ATOM 0 HA THR A 7 -10.278 4.170 -5.959 1.00 0.00 H new ATOM 0 HB THR A 7 -9.185 5.201 -3.538 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.622 7.135 -5.095 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.785 6.482 -5.129 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.002 4.803 -5.676 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.934 6.114 -6.437 1.00 0.00 H new ATOM 105 N PHE A 8 -10.434 3.595 -2.763 1.00 0.00 N ATOM 106 CA PHE A 8 -10.508 2.552 -1.760 1.00 0.00 C ATOM 107 C PHE A 8 -10.754 1.207 -2.430 1.00 0.00 C ATOM 108 O PHE A 8 -9.941 0.294 -2.309 1.00 0.00 O ATOM 109 CB PHE A 8 -11.624 2.877 -0.771 1.00 0.00 C ATOM 110 CG PHE A 8 -11.734 4.348 -0.448 1.00 0.00 C ATOM 111 CD1 PHE A 8 -11.826 5.286 -1.483 1.00 0.00 C ATOM 112 CD2 PHE A 8 -11.742 4.773 0.885 1.00 0.00 C ATOM 113 CE1 PHE A 8 -11.926 6.650 -1.184 1.00 0.00 C ATOM 114 CE2 PHE A 8 -11.842 6.137 1.184 1.00 0.00 C ATOM 115 CZ PHE A 8 -11.934 7.076 0.150 1.00 0.00 C ATOM 0 H PHE A 8 -10.132 4.501 -2.406 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.564 2.497 -1.217 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -12.573 2.531 -1.180 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.454 2.322 0.152 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.820 4.958 -2.512 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -11.671 4.049 1.683 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -11.997 7.374 -1.982 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -11.848 6.465 2.213 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.011 8.128 0.381 1.00 0.00 H new ATOM 125 N SER A 9 -11.879 1.088 -3.138 1.00 0.00 N ATOM 126 CA SER A 9 -12.224 -0.141 -3.822 1.00 0.00 C ATOM 127 C SER A 9 -10.958 -0.840 -4.299 1.00 0.00 C ATOM 128 O SER A 9 -10.704 -1.985 -3.934 1.00 0.00 O ATOM 129 CB SER A 9 -13.144 0.173 -4.999 1.00 0.00 C ATOM 130 OG SER A 9 -13.617 -1.031 -5.559 1.00 0.00 O ATOM 0 H SER A 9 -12.563 1.836 -3.247 1.00 0.00 H new ATOM 0 HA SER A 9 -12.747 -0.808 -3.137 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.982 0.786 -4.666 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.606 0.750 -5.751 1.00 0.00 H new ATOM 0 HG SER A 9 -14.209 -0.830 -6.314 1.00 0.00 H new ATOM 136 N ASP A 10 -10.164 -0.145 -5.117 1.00 0.00 N ATOM 137 CA ASP A 10 -8.931 -0.700 -5.638 1.00 0.00 C ATOM 138 C ASP A 10 -7.766 -0.295 -4.746 1.00 0.00 C ATOM 139 O ASP A 10 -6.765 -1.005 -4.669 1.00 0.00 O ATOM 140 CB ASP A 10 -8.716 -0.207 -7.066 1.00 0.00 C ATOM 141 CG ASP A 10 -9.254 -1.212 -8.075 1.00 0.00 C ATOM 142 OD1 ASP A 10 -8.586 -2.254 -8.250 1.00 0.00 O ATOM 143 OD2 ASP A 10 -10.324 -0.919 -8.652 1.00 0.00 O ATOM 0 H ASP A 10 -10.362 0.806 -5.429 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.993 -1.788 -5.649 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.214 0.753 -7.202 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.653 -0.043 -7.242 1.00 0.00 H new ATOM 148 N LEU A 11 -7.898 0.849 -4.071 1.00 0.00 N ATOM 149 CA LEU A 11 -6.858 1.342 -3.190 1.00 0.00 C ATOM 150 C LEU A 11 -6.733 0.429 -1.978 1.00 0.00 C ATOM 151 O LEU A 11 -5.743 -0.286 -1.837 1.00 0.00 O ATOM 152 CB LEU A 11 -7.190 2.768 -2.760 1.00 0.00 C ATOM 153 CG LEU A 11 -6.789 3.738 -3.868 1.00 0.00 C ATOM 154 CD1 LEU A 11 -5.269 3.860 -3.913 1.00 0.00 C ATOM 155 CD2 LEU A 11 -7.299 3.218 -5.209 1.00 0.00 C ATOM 0 H LEU A 11 -8.722 1.448 -4.124 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.903 1.348 -3.716 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.256 2.858 -2.551 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.663 3.014 -1.838 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.225 4.717 -3.669 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.983 4.553 -4.704 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.905 4.233 -2.955 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.831 2.882 -4.111 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.013 3.911 -6.000 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.864 2.239 -5.409 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.385 3.133 -5.177 1.00 0.00 H new ATOM 167 N TRP A 12 -7.740 0.454 -1.103 1.00 0.00 N ATOM 168 CA TRP A 12 -7.734 -0.373 0.088 1.00 0.00 C ATOM 169 C TRP A 12 -7.355 -1.801 -0.275 1.00 0.00 C ATOM 170 O TRP A 12 -6.628 -2.460 0.465 1.00 0.00 O ATOM 171 CB TRP A 12 -9.111 -0.328 0.743 1.00 0.00 C ATOM 172 CG TRP A 12 -9.844 -1.631 0.757 1.00 0.00 C ATOM 173 CD1 TRP A 12 -11.020 -1.872 0.137 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.476 -2.883 1.412 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.403 -3.177 0.362 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.485 -3.848 1.144 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.393 -3.302 2.205 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -10.424 -5.155 1.636 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -8.322 -4.611 2.703 1.00 0.00 C ATOM 180 CH2 TRP A 12 -9.333 -5.538 2.421 1.00 0.00 C ATOM 0 H TRP A 12 -8.568 1.041 -1.204 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.997 0.007 0.795 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -8.998 0.020 1.770 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.721 0.410 0.222 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.575 -1.152 -0.446 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.259 -3.595 -0.004 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.602 -2.603 2.435 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -11.211 -5.860 1.412 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -7.479 -4.907 3.310 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -9.270 -6.544 2.808 1.00 0.00 H new ATOM 191 N LYS A 13 -7.850 -2.280 -1.419 1.00 0.00 N ATOM 192 CA LYS A 13 -7.561 -3.625 -1.872 1.00 0.00 C ATOM 193 C LYS A 13 -6.106 -3.723 -2.309 1.00 0.00 C ATOM 194 O LYS A 13 -5.459 -4.746 -2.096 1.00 0.00 O ATOM 195 CB LYS A 13 -8.496 -3.986 -3.023 1.00 0.00 C ATOM 196 CG LYS A 13 -8.530 -5.502 -3.195 1.00 0.00 C ATOM 197 CD LYS A 13 -9.721 -5.889 -4.066 1.00 0.00 C ATOM 198 CE LYS A 13 -9.470 -7.258 -4.692 1.00 0.00 C ATOM 199 NZ LYS A 13 -10.736 -7.913 -5.054 1.00 0.00 N ATOM 0 H LYS A 13 -8.454 -1.747 -2.044 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.722 -4.329 -1.055 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.499 -3.610 -2.822 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.156 -3.512 -3.944 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.603 -5.847 -3.653 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.605 -5.987 -2.222 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.631 -5.913 -3.467 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.872 -5.143 -4.846 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.847 -7.147 -5.580 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.919 -7.886 -3.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.538 -8.842 -5.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.318 -8.038 -4.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.249 -7.322 -5.740 1.00 0.00 H new ATOM 213 N LEU A 14 -5.593 -2.654 -2.922 1.00 0.00 N ATOM 214 CA LEU A 14 -4.220 -2.624 -3.385 1.00 0.00 C ATOM 215 C LEU A 14 -3.273 -2.811 -2.208 1.00 0.00 C ATOM 216 O LEU A 14 -2.299 -3.555 -2.304 1.00 0.00 O ATOM 217 CB LEU A 14 -3.950 -1.297 -4.089 1.00 0.00 C ATOM 218 CG LEU A 14 -3.966 -1.511 -5.600 1.00 0.00 C ATOM 219 CD1 LEU A 14 -2.536 -1.661 -6.108 1.00 0.00 C ATOM 220 CD2 LEU A 14 -4.758 -2.775 -5.926 1.00 0.00 C ATOM 0 H LEU A 14 -6.117 -1.798 -3.106 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.054 -3.437 -4.092 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.705 -0.563 -3.807 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.985 -0.898 -3.778 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.434 -0.654 -6.084 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.547 -1.814 -7.187 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.971 -0.759 -5.875 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.066 -2.518 -5.625 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.770 -2.929 -7.005 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.290 -3.632 -5.443 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.780 -2.667 -5.563 1.00 0.00 H new ATOM 232 N LEU A 15 -3.562 -2.134 -1.094 1.00 0.00 N ATOM 233 CA LEU A 15 -2.738 -2.229 0.095 1.00 0.00 C ATOM 234 C LEU A 15 -2.900 -3.604 0.727 1.00 0.00 C ATOM 235 O LEU A 15 -2.184 -3.946 1.666 1.00 0.00 O ATOM 236 CB LEU A 15 -3.136 -1.132 1.078 1.00 0.00 C ATOM 237 CG LEU A 15 -1.924 -0.255 1.379 1.00 0.00 C ATOM 238 CD1 LEU A 15 -1.944 0.972 0.471 1.00 0.00 C ATOM 239 CD2 LEU A 15 -1.968 0.190 2.838 1.00 0.00 C ATOM 0 H LEU A 15 -4.366 -1.514 -0.999 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.690 -2.096 -0.173 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.941 -0.528 0.659 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.516 -1.574 1.999 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.011 -0.823 1.200 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.078 1.598 0.686 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.912 0.654 -0.571 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.856 1.541 0.649 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.102 0.816 3.054 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.881 0.758 3.018 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.952 -0.686 3.486 1.00 0.00 H new ATOM 251 N LYS A 16 -3.844 -4.394 0.210 1.00 0.00 N ATOM 252 CA LYS A 16 -4.093 -5.724 0.726 1.00 0.00 C ATOM 253 C LYS A 16 -2.992 -6.672 0.269 1.00 0.00 C ATOM 254 O LYS A 16 -3.124 -7.887 0.396 1.00 0.00 O ATOM 255 CB LYS A 16 -5.457 -6.209 0.245 1.00 0.00 C ATOM 256 CG LYS A 16 -6.181 -6.909 1.391 1.00 0.00 C ATOM 257 CD LYS A 16 -7.402 -7.646 0.848 1.00 0.00 C ATOM 258 CE LYS A 16 -7.361 -9.103 1.302 1.00 0.00 C ATOM 259 NZ LYS A 16 -8.686 -9.730 1.184 1.00 0.00 N ATOM 0 H LYS A 16 -4.446 -4.126 -0.569 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.094 -5.699 1.816 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.049 -5.367 -0.113 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.336 -6.893 -0.595 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.509 -7.611 1.885 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.487 -6.180 2.141 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.316 -7.169 1.203 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.417 -7.594 -0.241 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.639 -9.655 0.700 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.021 -9.156 2.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.631 -10.720 1.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.368 -9.215 1.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.998 -9.699 0.192 1.00 0.00 H new ATOM 273 N LYS A 17 -1.904 -6.112 -0.265 1.00 0.00 N ATOM 274 CA LYS A 17 -0.790 -6.908 -0.738 1.00 0.00 C ATOM 275 C LYS A 17 0.429 -6.021 -0.947 1.00 0.00 C ATOM 276 O LYS A 17 1.555 -6.434 -0.677 1.00 0.00 O ATOM 277 CB LYS A 17 -1.179 -7.606 -2.038 1.00 0.00 C ATOM 278 CG LYS A 17 0.008 -7.595 -2.996 1.00 0.00 C ATOM 279 CD LYS A 17 0.282 -6.165 -3.451 1.00 0.00 C ATOM 280 CE LYS A 17 0.418 -6.131 -4.971 1.00 0.00 C ATOM 281 NZ LYS A 17 -0.842 -6.520 -5.622 1.00 0.00 N ATOM 0 H LYS A 17 -1.779 -5.106 -0.377 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.540 -7.665 0.005 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.486 -8.632 -1.835 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.032 -7.102 -2.493 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.889 -8.007 -2.504 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.201 -8.228 -3.858 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.529 -5.509 -3.133 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.194 -5.792 -2.985 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.703 -5.129 -5.292 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.216 -6.805 -5.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.939 -6.011 -6.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.838 -7.544 -5.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.642 -6.280 -5.002 1.00 0.00 H new ATOM 295 N TRP A 18 0.203 -4.797 -1.430 1.00 0.00 N ATOM 296 CA TRP A 18 1.284 -3.862 -1.669 1.00 0.00 C ATOM 297 C TRP A 18 1.816 -3.335 -0.344 1.00 0.00 C ATOM 298 O TRP A 18 3.026 -3.230 -0.156 1.00 0.00 O ATOM 299 CB TRP A 18 0.781 -2.717 -2.544 1.00 0.00 C ATOM 300 CG TRP A 18 1.796 -2.150 -3.484 1.00 0.00 C ATOM 301 CD1 TRP A 18 1.741 -2.229 -4.831 1.00 0.00 C ATOM 302 CD2 TRP A 18 3.021 -1.417 -3.177 1.00 0.00 C ATOM 303 NE1 TRP A 18 2.840 -1.599 -5.376 1.00 0.00 N ATOM 304 CE2 TRP A 18 3.664 -1.080 -4.398 1.00 0.00 C ATOM 305 CE3 TRP A 18 3.654 -1.003 -1.992 1.00 0.00 C ATOM 306 CZ2 TRP A 18 4.868 -0.372 -4.443 1.00 0.00 C ATOM 307 CZ3 TRP A 18 4.862 -0.292 -2.025 1.00 0.00 C ATOM 308 CH2 TRP A 18 5.471 0.025 -3.246 1.00 0.00 C ATOM 0 H TRP A 18 -0.723 -4.438 -1.661 1.00 0.00 H new ATOM 0 HA TRP A 18 2.098 -4.368 -2.187 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.072 -3.070 -3.123 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.419 -1.917 -1.898 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.957 -2.712 -5.395 1.00 0.00 H new ATOM 0 HE1 TRP A 18 3.021 -1.526 -6.377 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.202 -1.237 -1.039 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 5.327 -0.134 -5.391 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.328 0.014 -1.100 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.401 0.573 -3.262 1.00 0.00 H new ATOM 319 N LYS A 19 0.908 -3.002 0.576 1.00 0.00 N ATOM 320 CA LYS A 19 1.290 -2.489 1.876 1.00 0.00 C ATOM 321 C LYS A 19 2.566 -3.171 2.347 1.00 0.00 C ATOM 322 O LYS A 19 3.460 -2.520 2.884 1.00 0.00 O ATOM 323 CB LYS A 19 0.154 -2.722 2.868 1.00 0.00 C ATOM 324 CG LYS A 19 0.532 -2.126 4.221 1.00 0.00 C ATOM 325 CD LYS A 19 -0.703 -2.073 5.117 1.00 0.00 C ATOM 326 CE LYS A 19 -0.834 -3.388 5.881 1.00 0.00 C ATOM 327 NZ LYS A 19 -2.216 -3.888 5.837 1.00 0.00 N ATOM 0 H LYS A 19 -0.099 -3.082 0.435 1.00 0.00 H new ATOM 0 HA LYS A 19 1.480 -1.418 1.806 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.764 -2.264 2.500 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.041 -3.790 2.970 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.310 -2.728 4.691 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.941 -1.124 4.088 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.623 -1.240 5.816 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.595 -1.899 4.515 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.161 -4.130 5.452 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.529 -3.242 6.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.278 -4.783 6.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.853 -3.187 6.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.496 -4.048 4.848 1.00 0.00 H new ATOM 341 N MET A 20 2.650 -4.488 2.146 1.00 0.00 N ATOM 342 CA MET A 20 3.815 -5.249 2.553 1.00 0.00 C ATOM 343 C MET A 20 5.068 -4.398 2.404 1.00 0.00 C ATOM 344 O MET A 20 5.956 -4.442 3.253 1.00 0.00 O ATOM 345 CB MET A 20 3.917 -6.513 1.704 1.00 0.00 C ATOM 346 CG MET A 20 5.381 -6.784 1.369 1.00 0.00 C ATOM 347 SD MET A 20 5.692 -7.067 -0.391 1.00 0.00 S ATOM 348 CE MET A 20 4.840 -5.622 -1.071 1.00 0.00 C ATOM 0 H MET A 20 1.919 -5.043 1.702 1.00 0.00 H new ATOM 0 HA MET A 20 3.718 -5.535 3.600 1.00 0.00 H new ATOM 0 HB2 MET A 20 3.493 -7.361 2.242 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.339 -6.396 0.787 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.982 -5.938 1.702 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.717 -7.655 1.932 1.00 0.00 H new ATOM 0 HE1 MET A 20 5.458 -5.166 -1.845 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.887 -5.931 -1.502 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.661 -4.898 -0.276 1.00 0.00 H new ATOM 358 N ARG A 21 5.137 -3.621 1.321 1.00 0.00 N ATOM 359 CA ARG A 21 6.278 -2.766 1.065 1.00 0.00 C ATOM 360 C ARG A 21 5.928 -1.324 1.404 1.00 0.00 C ATOM 361 O ARG A 21 6.734 -0.610 1.998 1.00 0.00 O ATOM 362 CB ARG A 21 6.689 -2.892 -0.399 1.00 0.00 C ATOM 363 CG ARG A 21 7.646 -4.070 -0.559 1.00 0.00 C ATOM 364 CD ARG A 21 8.411 -3.929 -1.872 1.00 0.00 C ATOM 365 NE ARG A 21 7.523 -4.115 -3.020 1.00 0.00 N ATOM 366 CZ ARG A 21 7.953 -4.055 -4.288 1.00 0.00 C ATOM 367 NH1 ARG A 21 9.246 -3.817 -4.546 1.00 0.00 N ATOM 368 NH2 ARG A 21 7.090 -4.232 -5.297 1.00 0.00 N ATOM 0 H ARG A 21 4.408 -3.573 0.609 1.00 0.00 H new ATOM 0 HA ARG A 21 7.115 -3.073 1.692 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.808 -3.038 -1.024 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.168 -1.972 -0.734 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.343 -4.103 0.279 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.090 -5.008 -0.548 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.875 -2.944 -1.923 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.216 -4.663 -1.908 1.00 0.00 H new ATOM 0 HE ARG A 21 6.534 -4.298 -2.848 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.903 -3.682 -3.778 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.574 -3.771 -5.511 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.106 -4.412 -5.100 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.417 -4.186 -6.262 1.00 0.00 H new ATOM 382 N ARG A 22 4.721 -0.896 1.026 1.00 0.00 N ATOM 383 CA ARG A 22 4.271 0.456 1.290 1.00 0.00 C ATOM 384 C ARG A 22 4.029 0.636 2.782 1.00 0.00 C ATOM 385 O ARG A 22 3.332 1.562 3.192 1.00 0.00 O ATOM 386 CB ARG A 22 2.996 0.730 0.499 1.00 0.00 C ATOM 387 CG ARG A 22 2.648 2.213 0.592 1.00 0.00 C ATOM 388 CD ARG A 22 3.022 2.907 -0.715 1.00 0.00 C ATOM 389 NE ARG A 22 4.361 2.514 -1.153 1.00 0.00 N ATOM 390 CZ ARG A 22 5.038 3.176 -2.102 1.00 0.00 C ATOM 391 NH1 ARG A 22 4.490 4.248 -2.690 1.00 0.00 N ATOM 392 NH2 ARG A 22 6.262 2.766 -2.462 1.00 0.00 N ATOM 0 H ARG A 22 4.041 -1.476 0.534 1.00 0.00 H new ATOM 0 HA ARG A 22 5.036 1.166 0.978 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.133 0.442 -0.543 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.176 0.128 0.890 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.583 2.336 0.789 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.181 2.671 1.425 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.294 2.654 -1.486 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.982 3.988 -0.581 1.00 0.00 H new ATOM 0 HE ARG A 22 4.798 1.702 -0.718 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.558 4.560 -2.415 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.004 4.752 -3.412 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.679 1.950 -2.014 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.777 3.270 -3.184 1.00 0.00 H new ATOM 406 N ASN A 23 4.606 -0.252 3.594 1.00 0.00 N ATOM 407 CA ASN A 23 4.450 -0.184 5.033 1.00 0.00 C ATOM 408 C ASN A 23 5.755 -0.571 5.716 1.00 0.00 C ATOM 409 O ASN A 23 5.779 -0.818 6.919 1.00 0.00 O ATOM 410 CB ASN A 23 3.319 -1.113 5.465 1.00 0.00 C ATOM 411 CG ASN A 23 2.406 -0.427 6.470 1.00 0.00 C ATOM 412 OD1 ASN A 23 2.424 -0.757 7.654 1.00 0.00 O ATOM 413 ND2 ASN A 23 1.608 0.533 5.997 1.00 0.00 N ATOM 0 H ASN A 23 5.186 -1.026 3.270 1.00 0.00 H new ATOM 0 HA ASN A 23 4.200 0.836 5.326 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.741 -1.419 4.593 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.735 -2.019 5.905 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.977 1.028 6.627 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.629 0.771 5.005 1.00 0.00 H new ATOM 420 N GLN A 24 6.842 -0.621 4.942 1.00 0.00 N ATOM 421 CA GLN A 24 8.142 -0.977 5.475 1.00 0.00 C ATOM 422 C GLN A 24 9.218 -0.709 4.432 1.00 0.00 C ATOM 423 O GLN A 24 9.644 0.430 4.255 1.00 0.00 O ATOM 424 CB GLN A 24 8.138 -2.448 5.881 1.00 0.00 C ATOM 425 CG GLN A 24 7.463 -2.598 7.242 1.00 0.00 C ATOM 426 CD GLN A 24 8.138 -3.686 8.065 1.00 0.00 C ATOM 427 OE1 GLN A 24 9.230 -3.481 8.590 1.00 0.00 O ATOM 428 NE2 GLN A 24 7.485 -4.844 8.177 1.00 0.00 N ATOM 0 H GLN A 24 6.838 -0.417 3.943 1.00 0.00 H new ATOM 0 HA GLN A 24 8.357 -0.371 6.355 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.610 -3.041 5.134 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.159 -2.827 5.926 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.505 -1.651 7.780 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.409 -2.841 7.105 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.580 -4.965 7.722 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.891 -5.608 8.718 1.00 0.00 H new ATOM 437 N PHE A 25 9.657 -1.762 3.740 1.00 0.00 N ATOM 438 CA PHE A 25 10.679 -1.633 2.720 1.00 0.00 C ATOM 439 C PHE A 25 10.545 -0.287 2.023 1.00 0.00 C ATOM 440 O PHE A 25 11.534 0.419 1.837 1.00 0.00 O ATOM 441 CB PHE A 25 10.544 -2.777 1.719 1.00 0.00 C ATOM 442 CG PHE A 25 11.292 -2.541 0.429 1.00 0.00 C ATOM 443 CD1 PHE A 25 10.926 -1.480 -0.408 1.00 0.00 C ATOM 444 CD2 PHE A 25 12.350 -3.384 0.069 1.00 0.00 C ATOM 445 CE1 PHE A 25 11.619 -1.262 -1.605 1.00 0.00 C ATOM 446 CE2 PHE A 25 13.043 -3.166 -1.128 1.00 0.00 C ATOM 447 CZ PHE A 25 12.677 -2.105 -1.965 1.00 0.00 C ATOM 0 H PHE A 25 9.314 -2.713 3.874 1.00 0.00 H new ATOM 0 HA PHE A 25 11.666 -1.684 3.180 1.00 0.00 H new ATOM 0 HB2 PHE A 25 10.909 -3.696 2.178 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.488 -2.930 1.495 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.109 -0.830 -0.130 1.00 0.00 H new ATOM 0 HD2 PHE A 25 12.632 -4.203 0.715 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.337 -0.443 -2.251 1.00 0.00 H new ATOM 0 HE2 PHE A 25 13.860 -3.816 -1.406 1.00 0.00 H new ATOM 0 HZ PHE A 25 13.211 -1.937 -2.889 1.00 0.00 H new ATOM 457 N TRP A 26 9.318 0.070 1.637 1.00 0.00 N ATOM 458 CA TRP A 26 9.067 1.329 0.965 1.00 0.00 C ATOM 459 C TRP A 26 9.871 2.438 1.627 1.00 0.00 C ATOM 460 O TRP A 26 10.466 3.270 0.944 1.00 0.00 O ATOM 461 CB TRP A 26 7.574 1.641 1.013 1.00 0.00 C ATOM 462 CG TRP A 26 7.103 2.270 2.285 1.00 0.00 C ATOM 463 CD1 TRP A 26 6.463 1.624 3.285 1.00 0.00 C ATOM 464 CD2 TRP A 26 7.219 3.659 2.719 1.00 0.00 C ATOM 465 NE1 TRP A 26 6.178 2.512 4.300 1.00 0.00 N ATOM 466 CE2 TRP A 26 6.622 3.784 4.002 1.00 0.00 C ATOM 467 CE3 TRP A 26 7.768 4.827 2.158 1.00 0.00 C ATOM 468 CZ2 TRP A 26 6.572 4.999 4.692 1.00 0.00 C ATOM 469 CZ3 TRP A 26 7.722 6.050 2.842 1.00 0.00 C ATOM 470 CH2 TRP A 26 7.126 6.140 4.106 1.00 0.00 C ATOM 0 H TRP A 26 8.486 -0.503 1.783 1.00 0.00 H new ATOM 0 HA TRP A 26 9.377 1.257 -0.077 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.330 2.305 0.184 1.00 0.00 H new ATOM 0 HB3 TRP A 26 7.019 0.716 0.855 1.00 0.00 H new ATOM 0 HD1 TRP A 26 6.213 0.573 3.288 1.00 0.00 H new ATOM 0 HE1 TRP A 26 5.698 2.260 5.164 1.00 0.00 H new ATOM 0 HE3 TRP A 26 8.233 4.781 1.184 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.110 5.055 5.667 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 8.151 6.932 2.389 1.00 0.00 H new ATOM 0 HH2 TRP A 26 7.095 7.086 4.625 1.00 0.00 H new ATOM 481 N VAL A 27 9.889 2.449 2.962 1.00 0.00 N ATOM 482 CA VAL A 27 10.618 3.454 3.709 1.00 0.00 C ATOM 483 C VAL A 27 11.959 3.721 3.040 1.00 0.00 C ATOM 484 O VAL A 27 12.359 4.873 2.886 1.00 0.00 O ATOM 485 CB VAL A 27 10.816 2.975 5.144 1.00 0.00 C ATOM 486 CG1 VAL A 27 9.474 2.545 5.727 1.00 0.00 C ATOM 487 CG2 VAL A 27 11.779 1.791 5.157 1.00 0.00 C ATOM 0 H VAL A 27 9.402 1.766 3.542 1.00 0.00 H new ATOM 0 HA VAL A 27 10.050 4.384 3.725 1.00 0.00 H new ATOM 0 HB VAL A 27 11.229 3.786 5.744 1.00 0.00 H new ATOM 0 HG11 VAL A 27 9.616 2.203 6.752 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.786 3.390 5.718 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.060 1.734 5.128 1.00 0.00 H new ATOM 0 HG21 VAL A 27 11.921 1.449 6.182 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.366 0.980 4.557 1.00 0.00 H new ATOM 0 HG23 VAL A 27 12.739 2.098 4.741 1.00 0.00 H new ATOM 497 N LYS A 28 12.653 2.652 2.641 1.00 0.00 N ATOM 498 CA LYS A 28 13.942 2.779 1.991 1.00 0.00 C ATOM 499 C LYS A 28 13.782 3.498 0.659 1.00 0.00 C ATOM 500 O LYS A 28 14.641 4.285 0.268 1.00 0.00 O ATOM 501 CB LYS A 28 14.546 1.392 1.787 1.00 0.00 C ATOM 502 CG LYS A 28 15.105 0.882 3.112 1.00 0.00 C ATOM 503 CD LYS A 28 14.300 -0.331 3.571 1.00 0.00 C ATOM 504 CE LYS A 28 14.517 -0.550 5.066 1.00 0.00 C ATOM 505 NZ LYS A 28 15.179 -1.839 5.320 1.00 0.00 N ATOM 0 H LYS A 28 12.335 1.690 2.761 1.00 0.00 H new ATOM 0 HA LYS A 28 14.613 3.366 2.619 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.788 0.705 1.411 1.00 0.00 H new ATOM 0 HB3 LYS A 28 15.337 1.434 1.038 1.00 0.00 H new ATOM 0 HG2 LYS A 28 16.155 0.612 2.996 1.00 0.00 H new ATOM 0 HG3 LYS A 28 15.059 1.669 3.865 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.241 -0.177 3.365 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.607 -1.216 3.015 1.00 0.00 H new ATOM 0 HE2 LYS A 28 15.123 0.260 5.472 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.558 -0.521 5.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.315 -1.964 6.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.587 -2.611 4.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.103 -1.854 4.844 1.00 0.00 H new ATOM 519 N VAL A 29 12.677 3.224 -0.039 1.00 0.00 N ATOM 520 CA VAL A 29 12.410 3.844 -1.322 1.00 0.00 C ATOM 521 C VAL A 29 12.677 5.340 -1.236 1.00 0.00 C ATOM 522 O VAL A 29 12.814 6.007 -2.259 1.00 0.00 O ATOM 523 CB VAL A 29 10.962 3.575 -1.724 1.00 0.00 C ATOM 524 CG1 VAL A 29 10.645 4.326 -3.014 1.00 0.00 C ATOM 525 CG2 VAL A 29 10.767 2.078 -1.945 1.00 0.00 C ATOM 0 H VAL A 29 11.955 2.573 0.271 1.00 0.00 H new ATOM 0 HA VAL A 29 13.068 3.420 -2.080 1.00 0.00 H new ATOM 0 HB VAL A 29 10.295 3.916 -0.932 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.611 4.135 -3.302 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.786 5.395 -2.856 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.311 3.985 -3.806 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.734 1.884 -2.232 1.00 0.00 H new ATOM 0 HG22 VAL A 29 11.434 1.737 -2.737 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.994 1.542 -1.024 1.00 0.00 H new ATOM 535 N GLN A 30 12.750 5.866 -0.011 1.00 0.00 N ATOM 536 CA GLN A 30 13.000 7.278 0.200 1.00 0.00 C ATOM 537 C GLN A 30 14.478 7.505 0.483 1.00 0.00 C ATOM 538 O GLN A 30 15.065 8.468 -0.004 1.00 0.00 O ATOM 539 CB GLN A 30 12.144 7.775 1.361 1.00 0.00 C ATOM 540 CG GLN A 30 12.977 7.790 2.639 1.00 0.00 C ATOM 541 CD GLN A 30 12.102 8.056 3.855 1.00 0.00 C ATOM 542 OE1 GLN A 30 12.231 9.095 4.500 1.00 0.00 O ATOM 543 NE2 GLN A 30 11.210 7.114 4.168 1.00 0.00 N ATOM 0 H GLN A 30 12.638 5.326 0.847 1.00 0.00 H new ATOM 0 HA GLN A 30 12.734 7.837 -0.697 1.00 0.00 H new ATOM 0 HB2 GLN A 30 11.769 8.776 1.147 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.275 7.129 1.488 1.00 0.00 H new ATOM 0 HG2 GLN A 30 13.488 6.834 2.756 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.748 8.557 2.566 1.00 0.00 H new ATOM 0 HE21 GLN A 30 11.141 6.269 3.601 1.00 0.00 H new ATOM 0 HE22 GLN A 30 10.597 7.239 4.974 1.00 0.00 H new ATOM 552 N ARG A 31 15.079 6.613 1.274 1.00 0.00 N ATOM 553 CA ARG A 31 16.482 6.720 1.619 1.00 0.00 C ATOM 554 C ARG A 31 16.912 8.180 1.586 1.00 0.00 C ATOM 555 O ARG A 31 16.734 8.903 2.564 1.00 0.00 O ATOM 556 CB ARG A 31 17.310 5.892 0.640 1.00 0.00 C ATOM 557 CG ARG A 31 18.790 6.209 0.830 1.00 0.00 C ATOM 558 CD ARG A 31 19.590 4.910 0.854 1.00 0.00 C ATOM 559 NE ARG A 31 20.407 4.818 2.064 1.00 0.00 N ATOM 560 CZ ARG A 31 21.092 3.715 2.395 1.00 0.00 C ATOM 561 NH1 ARG A 31 21.049 2.636 1.603 1.00 0.00 N ATOM 562 NH2 ARG A 31 21.822 3.692 3.519 1.00 0.00 N ATOM 0 H ARG A 31 14.606 5.808 1.685 1.00 0.00 H new ATOM 0 HA ARG A 31 16.642 6.337 2.627 1.00 0.00 H new ATOM 0 HB2 ARG A 31 17.131 4.829 0.804 1.00 0.00 H new ATOM 0 HB3 ARG A 31 17.009 6.112 -0.384 1.00 0.00 H new ATOM 0 HG2 ARG A 31 19.142 6.850 0.022 1.00 0.00 H new ATOM 0 HG3 ARG A 31 18.939 6.757 1.760 1.00 0.00 H new ATOM 0 HD2 ARG A 31 18.910 4.059 0.805 1.00 0.00 H new ATOM 0 HD3 ARG A 31 20.231 4.857 -0.026 1.00 0.00 H new ATOM 0 HE ARG A 31 20.457 5.628 2.682 1.00 0.00 H new ATOM 0 HH11 ARG A 31 20.495 2.653 0.747 1.00 0.00 H new ATOM 0 HH12 ARG A 31 21.571 1.797 1.856 1.00 0.00 H new ATOM 0 HH21 ARG A 31 21.856 4.514 4.122 1.00 0.00 H new ATOM 0 HH22 ARG A 31 22.344 2.853 3.771 1.00 0.00 H new ATOM 576 N GLY A 32 17.477 8.614 0.457 1.00 0.00 N ATOM 577 CA GLY A 32 17.926 9.984 0.309 1.00 0.00 C ATOM 578 C GLY A 32 17.009 10.739 -0.644 1.00 0.00 C ATOM 579 O GLY A 32 15.891 11.097 -0.281 1.00 0.00 O ATOM 0 H GLY A 32 17.631 8.029 -0.364 1.00 0.00 H new ATOM 0 HA2 GLY A 32 17.938 10.477 1.281 1.00 0.00 H new ATOM 0 HA3 GLY A 32 18.948 10.000 -0.069 1.00 0.00 H new TER 583 GLY A 32