USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=4 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 NoAdj-H: A 13 LYS H : A 13 LYS N : A 11 LEU O :(H bumps) USER MOD Set 1.1: A 4 SER OG : rot 78:sc= 0.602 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.326 K(o=-0.33,f=-2.1!) USER MOD Single : A 7 THR OG1 : rot 46:sc= 1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -125:sc= -1.57! (180deg=-3.17!) USER MOD Single : A 23 ASN : amide:sc= -1.65 K(o=-1.6,f=-5.5!) USER MOD Single : A 24 GLN : amide:sc= -0.791 K(o=-0.79,f=-3!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc=-0.00391 K(o=-0.0039,f=-0.69) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -18.511 14.243 -6.188 1.00 0.00 N ATOM 2 CA PRO A 1 -17.941 13.063 -6.803 1.00 0.00 C ATOM 3 C PRO A 1 -17.364 12.155 -5.727 1.00 0.00 C ATOM 4 O PRO A 1 -16.406 12.521 -5.052 1.00 0.00 O ATOM 5 CB PRO A 1 -16.841 13.593 -7.720 1.00 0.00 C ATOM 6 CG PRO A 1 -16.387 14.864 -7.005 1.00 0.00 C ATOM 7 CD PRO A 1 -17.693 15.411 -6.432 1.00 0.00 C ATOM 0 H2 PRO A 1 -18.604 14.094 -5.183 1.00 0.00 H new ATOM 0 H3 PRO A 1 -19.450 14.400 -6.554 1.00 0.00 H new ATOM 0 HA PRO A 1 -18.674 12.475 -7.355 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -16.026 12.877 -7.829 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -17.216 13.804 -8.721 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -15.659 14.650 -6.222 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -15.919 15.570 -7.691 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -17.518 15.969 -5.513 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -18.176 16.093 -7.132 1.00 0.00 H new ATOM 15 N PRO A 2 -17.953 10.967 -5.569 1.00 0.00 N ATOM 16 CA PRO A 2 -17.541 9.976 -4.598 1.00 0.00 C ATOM 17 C PRO A 2 -16.227 9.346 -5.037 1.00 0.00 C ATOM 18 O PRO A 2 -15.917 9.317 -6.226 1.00 0.00 O ATOM 19 CB PRO A 2 -18.667 8.944 -4.590 1.00 0.00 C ATOM 20 CG PRO A 2 -19.204 9.018 -6.019 1.00 0.00 C ATOM 21 CD PRO A 2 -19.082 10.504 -6.346 1.00 0.00 C ATOM 0 HA PRO A 2 -17.376 10.397 -3.606 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -18.300 7.947 -4.347 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -19.435 9.189 -3.856 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -18.620 8.403 -6.704 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -20.236 8.673 -6.082 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -18.918 10.661 -7.412 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -19.992 11.043 -6.080 1.00 0.00 H new ATOM 29 N LEU A 3 -15.453 8.841 -4.073 1.00 0.00 N ATOM 30 CA LEU A 3 -14.178 8.217 -4.364 1.00 0.00 C ATOM 31 C LEU A 3 -13.540 7.721 -3.074 1.00 0.00 C ATOM 32 O LEU A 3 -13.025 8.515 -2.289 1.00 0.00 O ATOM 33 CB LEU A 3 -13.269 9.221 -5.066 1.00 0.00 C ATOM 34 CG LEU A 3 -13.424 10.591 -4.412 1.00 0.00 C ATOM 35 CD1 LEU A 3 -12.193 10.892 -3.562 1.00 0.00 C ATOM 36 CD2 LEU A 3 -13.569 11.657 -5.494 1.00 0.00 C ATOM 0 H LEU A 3 -15.696 8.857 -3.083 1.00 0.00 H new ATOM 0 HA LEU A 3 -14.329 7.362 -5.023 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.231 8.893 -5.006 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.524 9.280 -6.124 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.311 10.593 -3.779 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.304 11.871 -3.095 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.090 10.131 -2.789 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.305 10.890 -4.194 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -13.680 12.636 -5.028 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.682 11.655 -6.128 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -14.449 11.442 -6.101 1.00 0.00 H new ATOM 48 N SER A 4 -13.573 6.405 -2.857 1.00 0.00 N ATOM 49 CA SER A 4 -12.998 5.812 -1.666 1.00 0.00 C ATOM 50 C SER A 4 -13.572 6.483 -0.426 1.00 0.00 C ATOM 51 O SER A 4 -13.198 7.605 -0.094 1.00 0.00 O ATOM 52 CB SER A 4 -11.480 5.962 -1.707 1.00 0.00 C ATOM 53 OG SER A 4 -10.877 4.756 -1.295 1.00 0.00 O ATOM 0 H SER A 4 -13.996 5.734 -3.498 1.00 0.00 H new ATOM 0 HA SER A 4 -13.245 4.751 -1.628 1.00 0.00 H new ATOM 0 HB2 SER A 4 -11.156 6.217 -2.716 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.167 6.778 -1.056 1.00 0.00 H new ATOM 0 HG SER A 4 -10.910 4.107 -2.028 1.00 0.00 H new ATOM 59 N GLN A 5 -14.485 5.790 0.260 1.00 0.00 N ATOM 60 CA GLN A 5 -15.105 6.320 1.458 1.00 0.00 C ATOM 61 C GLN A 5 -15.799 5.200 2.219 1.00 0.00 C ATOM 62 O GLN A 5 -15.187 4.546 3.061 1.00 0.00 O ATOM 63 CB GLN A 5 -16.100 7.411 1.072 1.00 0.00 C ATOM 64 CG GLN A 5 -15.515 8.778 1.412 1.00 0.00 C ATOM 65 CD GLN A 5 -16.239 9.399 2.598 1.00 0.00 C ATOM 66 OE1 GLN A 5 -16.955 8.710 3.321 1.00 0.00 O ATOM 67 NE2 GLN A 5 -16.051 10.706 2.796 1.00 0.00 N ATOM 0 H GLN A 5 -14.806 4.858 -0.002 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.344 6.753 2.107 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -16.323 7.354 0.007 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -17.041 7.264 1.603 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -14.454 8.677 1.641 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -15.594 9.437 0.547 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -15.447 11.235 2.168 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -16.512 11.175 3.576 1.00 0.00 H new ATOM 76 N GLU A 6 -17.082 4.979 1.922 1.00 0.00 N ATOM 77 CA GLU A 6 -17.849 3.940 2.579 1.00 0.00 C ATOM 78 C GLU A 6 -18.302 2.905 1.559 1.00 0.00 C ATOM 79 O GLU A 6 -19.451 2.469 1.582 1.00 0.00 O ATOM 80 CB GLU A 6 -19.048 4.564 3.286 1.00 0.00 C ATOM 81 CG GLU A 6 -18.571 5.340 4.510 1.00 0.00 C ATOM 82 CD GLU A 6 -18.804 4.542 5.784 1.00 0.00 C ATOM 83 OE1 GLU A 6 -18.080 3.540 5.967 1.00 0.00 O ATOM 84 OE2 GLU A 6 -19.703 4.948 6.552 1.00 0.00 O ATOM 0 H GLU A 6 -17.605 5.512 1.227 1.00 0.00 H new ATOM 0 HA GLU A 6 -17.226 3.439 3.320 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -19.579 5.229 2.605 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -19.751 3.787 3.586 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -17.510 5.570 4.409 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -19.099 6.292 4.571 1.00 0.00 H new ATOM 91 N THR A 7 -17.395 2.512 0.662 1.00 0.00 N ATOM 92 CA THR A 7 -17.708 1.531 -0.358 1.00 0.00 C ATOM 93 C THR A 7 -16.432 1.075 -1.049 1.00 0.00 C ATOM 94 O THR A 7 -15.774 0.142 -0.592 1.00 0.00 O ATOM 95 CB THR A 7 -18.681 2.138 -1.365 1.00 0.00 C ATOM 96 OG1 THR A 7 -20.001 1.795 -1.009 1.00 0.00 O ATOM 97 CG2 THR A 7 -18.373 1.598 -2.759 1.00 0.00 C ATOM 0 H THR A 7 -16.438 2.864 0.628 1.00 0.00 H new ATOM 0 HA THR A 7 -18.176 0.661 0.103 1.00 0.00 H new ATOM 0 HB THR A 7 -18.575 3.223 -1.364 1.00 0.00 H new ATOM 0 HG1 THR A 7 -20.129 1.940 -0.048 1.00 0.00 H new ATOM 0 HG21 THR A 7 -19.068 2.031 -3.479 1.00 0.00 H new ATOM 0 HG22 THR A 7 -17.352 1.863 -3.035 1.00 0.00 H new ATOM 0 HG23 THR A 7 -18.479 0.513 -2.760 1.00 0.00 H new ATOM 105 N PHE A 8 -16.080 1.737 -2.154 1.00 0.00 N ATOM 106 CA PHE A 8 -14.886 1.396 -2.899 1.00 0.00 C ATOM 107 C PHE A 8 -13.690 1.335 -1.960 1.00 0.00 C ATOM 108 O PHE A 8 -12.663 0.750 -2.296 1.00 0.00 O ATOM 109 CB PHE A 8 -14.660 2.433 -3.996 1.00 0.00 C ATOM 110 CG PHE A 8 -15.390 3.733 -3.757 1.00 0.00 C ATOM 111 CD1 PHE A 8 -15.488 4.252 -2.460 1.00 0.00 C ATOM 112 CD2 PHE A 8 -15.971 4.417 -4.830 1.00 0.00 C ATOM 113 CE1 PHE A 8 -16.166 5.456 -2.237 1.00 0.00 C ATOM 114 CE2 PHE A 8 -16.650 5.622 -4.608 1.00 0.00 C ATOM 115 CZ PHE A 8 -16.748 6.141 -3.311 1.00 0.00 C ATOM 0 H PHE A 8 -16.613 2.513 -2.546 1.00 0.00 H new ATOM 0 HA PHE A 8 -15.009 0.416 -3.361 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.592 2.635 -4.079 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -14.981 2.016 -4.951 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -15.040 3.723 -1.632 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -15.896 4.016 -5.830 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -16.240 5.857 -1.237 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -17.098 6.150 -5.437 1.00 0.00 H new ATOM 0 HZ PHE A 8 -17.272 7.069 -3.139 1.00 0.00 H new ATOM 125 N SER A 9 -13.825 1.942 -0.778 1.00 0.00 N ATOM 126 CA SER A 9 -12.758 1.951 0.202 1.00 0.00 C ATOM 127 C SER A 9 -12.702 0.610 0.918 1.00 0.00 C ATOM 128 O SER A 9 -11.657 0.223 1.436 1.00 0.00 O ATOM 129 CB SER A 9 -12.991 3.086 1.195 1.00 0.00 C ATOM 130 OG SER A 9 -11.833 3.270 1.978 1.00 0.00 O ATOM 0 H SER A 9 -14.670 2.433 -0.484 1.00 0.00 H new ATOM 0 HA SER A 9 -11.802 2.112 -0.297 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.233 4.006 0.662 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.843 2.855 1.835 1.00 0.00 H new ATOM 0 HG SER A 9 -11.981 4.000 2.615 1.00 0.00 H new ATOM 136 N ASP A 10 -13.832 -0.101 0.947 1.00 0.00 N ATOM 137 CA ASP A 10 -13.906 -1.393 1.598 1.00 0.00 C ATOM 138 C ASP A 10 -13.024 -2.392 0.863 1.00 0.00 C ATOM 139 O ASP A 10 -12.588 -3.383 1.444 1.00 0.00 O ATOM 140 CB ASP A 10 -15.357 -1.867 1.622 1.00 0.00 C ATOM 141 CG ASP A 10 -15.632 -2.712 2.858 1.00 0.00 C ATOM 142 OD1 ASP A 10 -15.920 -2.102 3.910 1.00 0.00 O ATOM 143 OD2 ASP A 10 -15.550 -3.952 2.727 1.00 0.00 O ATOM 0 H ASP A 10 -14.707 0.206 0.522 1.00 0.00 H new ATOM 0 HA ASP A 10 -13.548 -1.309 2.624 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -16.025 -1.006 1.609 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -15.569 -2.448 0.725 1.00 0.00 H new ATOM 148 N LEU A 11 -12.762 -2.129 -0.420 1.00 0.00 N ATOM 149 CA LEU A 11 -11.935 -3.004 -1.226 1.00 0.00 C ATOM 150 C LEU A 11 -10.472 -2.609 -1.082 1.00 0.00 C ATOM 151 O LEU A 11 -9.828 -2.952 -0.093 1.00 0.00 O ATOM 152 CB LEU A 11 -12.376 -2.919 -2.684 1.00 0.00 C ATOM 153 CG LEU A 11 -13.255 -1.687 -2.878 1.00 0.00 C ATOM 154 CD1 LEU A 11 -14.106 -1.466 -1.631 1.00 0.00 C ATOM 155 CD2 LEU A 11 -12.372 -0.465 -3.115 1.00 0.00 C ATOM 0 H LEU A 11 -13.117 -1.311 -0.916 1.00 0.00 H new ATOM 0 HA LEU A 11 -12.048 -4.033 -0.885 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -11.504 -2.863 -3.336 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -12.925 -3.818 -2.962 1.00 0.00 H new ATOM 0 HG LEU A 11 -13.906 -1.838 -3.739 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -14.734 -0.586 -1.770 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -14.737 -2.339 -1.462 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -13.456 -1.316 -0.769 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.999 0.416 -3.254 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.720 -0.315 -2.254 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.765 -0.622 -4.007 1.00 0.00 H new ATOM 167 N TRP A 12 -9.946 -1.885 -2.074 1.00 0.00 N ATOM 168 CA TRP A 12 -8.565 -1.449 -2.047 1.00 0.00 C ATOM 169 C TRP A 12 -7.829 -2.125 -0.900 1.00 0.00 C ATOM 170 O TRP A 12 -6.663 -2.491 -1.036 1.00 0.00 O ATOM 171 CB TRP A 12 -8.515 0.070 -1.901 1.00 0.00 C ATOM 172 CG TRP A 12 -9.640 0.803 -2.559 1.00 0.00 C ATOM 173 CD1 TRP A 12 -10.370 1.786 -1.988 1.00 0.00 C ATOM 174 CD2 TRP A 12 -10.183 0.633 -3.903 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.321 2.232 -2.881 1.00 0.00 N ATOM 176 CE2 TRP A 12 -11.250 1.554 -4.080 1.00 0.00 C ATOM 177 CE3 TRP A 12 -9.883 -0.206 -4.992 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -11.979 1.640 -5.269 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -10.608 -0.128 -6.189 1.00 0.00 C ATOM 180 CH2 TRP A 12 -11.655 0.791 -6.331 1.00 0.00 C ATOM 0 H TRP A 12 -10.464 -1.593 -2.903 1.00 0.00 H new ATOM 0 HA TRP A 12 -8.075 -1.729 -2.979 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -8.510 0.318 -0.840 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.574 0.430 -2.317 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.230 2.164 -0.986 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -11.994 2.972 -2.680 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -9.080 -0.923 -4.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -12.783 2.354 -5.366 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -10.357 -0.783 -7.010 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -12.209 0.843 -7.256 1.00 0.00 H new ATOM 191 N LYS A 13 -8.513 -2.292 0.234 1.00 0.00 N ATOM 192 CA LYS A 13 -7.922 -2.923 1.397 1.00 0.00 C ATOM 193 C LYS A 13 -7.274 -4.241 0.998 1.00 0.00 C ATOM 194 O LYS A 13 -6.596 -4.872 1.805 1.00 0.00 O ATOM 195 CB LYS A 13 -8.998 -3.149 2.455 1.00 0.00 C ATOM 196 CG LYS A 13 -8.337 -3.450 3.797 1.00 0.00 C ATOM 197 CD LYS A 13 -9.099 -4.569 4.500 1.00 0.00 C ATOM 198 CE LYS A 13 -8.668 -4.637 5.963 1.00 0.00 C ATOM 199 NZ LYS A 13 -9.821 -4.473 6.861 1.00 0.00 N ATOM 0 HA LYS A 13 -7.151 -2.274 1.813 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.631 -2.266 2.539 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.643 -3.977 2.162 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.298 -3.743 3.645 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.328 -2.555 4.419 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.172 -4.390 4.434 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.904 -5.522 4.008 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.183 -5.593 6.159 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.932 -3.859 6.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.501 -4.523 7.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.267 -3.550 6.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.511 -5.230 6.682 1.00 0.00 H new ATOM 213 N LEU A 14 -7.485 -4.657 -0.254 1.00 0.00 N ATOM 214 CA LEU A 14 -6.923 -5.895 -0.754 1.00 0.00 C ATOM 215 C LEU A 14 -5.524 -5.644 -1.299 1.00 0.00 C ATOM 216 O LEU A 14 -4.631 -6.470 -1.128 1.00 0.00 O ATOM 217 CB LEU A 14 -7.832 -6.464 -1.839 1.00 0.00 C ATOM 218 CG LEU A 14 -8.228 -5.352 -2.806 1.00 0.00 C ATOM 219 CD1 LEU A 14 -9.193 -4.395 -2.113 1.00 0.00 C ATOM 220 CD2 LEU A 14 -6.980 -4.588 -3.242 1.00 0.00 C ATOM 0 H LEU A 14 -8.045 -4.145 -0.936 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.850 -6.619 0.057 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.319 -7.262 -2.376 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -8.722 -6.903 -1.389 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.712 -5.787 -3.680 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.476 -3.600 -2.803 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.084 -4.940 -1.801 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.709 -3.960 -1.238 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.263 -3.794 -3.933 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.496 -4.153 -2.368 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.290 -5.271 -3.737 1.00 0.00 H new ATOM 232 N LEU A 15 -5.335 -4.498 -1.958 1.00 0.00 N ATOM 233 CA LEU A 15 -4.049 -4.144 -2.524 1.00 0.00 C ATOM 234 C LEU A 15 -3.030 -3.949 -1.410 1.00 0.00 C ATOM 235 O LEU A 15 -1.835 -3.839 -1.671 1.00 0.00 O ATOM 236 CB LEU A 15 -4.192 -2.871 -3.354 1.00 0.00 C ATOM 237 CG LEU A 15 -3.811 -1.664 -2.503 1.00 0.00 C ATOM 238 CD1 LEU A 15 -3.986 -2.006 -1.026 1.00 0.00 C ATOM 239 CD2 LEU A 15 -2.355 -1.292 -2.770 1.00 0.00 C ATOM 0 H LEU A 15 -6.066 -3.802 -2.108 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.700 -4.948 -3.172 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.552 -2.925 -4.235 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.217 -2.769 -3.710 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.454 -0.822 -2.759 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.714 -1.143 -0.418 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.026 -2.271 -0.835 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.344 -2.848 -0.769 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.082 -0.429 -2.162 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.712 -2.134 -2.514 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.230 -1.047 -3.825 1.00 0.00 H new ATOM 251 N LYS A 16 -3.507 -3.907 -0.164 1.00 0.00 N ATOM 252 CA LYS A 16 -2.637 -3.726 0.981 1.00 0.00 C ATOM 253 C LYS A 16 -1.541 -4.783 0.970 1.00 0.00 C ATOM 254 O LYS A 16 -0.373 -4.472 1.194 1.00 0.00 O ATOM 255 CB LYS A 16 -3.459 -3.813 2.263 1.00 0.00 C ATOM 256 CG LYS A 16 -2.717 -4.669 3.286 1.00 0.00 C ATOM 257 CD LYS A 16 -2.958 -6.146 2.985 1.00 0.00 C ATOM 258 CE LYS A 16 -4.454 -6.390 2.805 1.00 0.00 C ATOM 259 NZ LYS A 16 -4.836 -7.719 3.307 1.00 0.00 N ATOM 0 H LYS A 16 -4.496 -3.997 0.069 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.167 -2.744 0.933 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.632 -2.815 2.665 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.437 -4.245 2.052 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.650 -4.450 3.254 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.061 -4.431 4.293 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.420 -6.437 2.083 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.573 -6.762 3.798 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.018 -5.622 3.334 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.715 -6.307 1.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.858 -7.860 3.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.314 -8.451 2.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.607 -7.787 4.319 1.00 0.00 H new ATOM 273 N LYS A 17 -1.921 -6.036 0.708 1.00 0.00 N ATOM 274 CA LYS A 17 -0.970 -7.129 0.670 1.00 0.00 C ATOM 275 C LYS A 17 0.139 -6.816 -0.324 1.00 0.00 C ATOM 276 O LYS A 17 1.269 -7.271 -0.161 1.00 0.00 O ATOM 277 CB LYS A 17 -1.693 -8.417 0.286 1.00 0.00 C ATOM 278 CG LYS A 17 -0.710 -9.368 -0.392 1.00 0.00 C ATOM 279 CD LYS A 17 -0.361 -10.505 0.564 1.00 0.00 C ATOM 280 CE LYS A 17 0.999 -10.234 1.202 1.00 0.00 C ATOM 281 NZ LYS A 17 1.343 -11.282 2.176 1.00 0.00 N ATOM 0 H LYS A 17 -2.885 -6.310 0.520 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.520 -7.259 1.654 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.117 -8.887 1.173 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.523 -8.195 -0.385 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.147 -9.769 -1.307 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.193 -8.830 -0.680 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.126 -10.593 1.336 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.340 -11.453 0.026 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.765 -10.187 0.428 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.985 -9.263 1.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.272 -11.075 2.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.623 -11.309 2.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.378 -12.204 1.696 1.00 0.00 H new ATOM 295 N TRP A 18 -0.185 -6.036 -1.358 1.00 0.00 N ATOM 296 CA TRP A 18 0.786 -5.669 -2.368 1.00 0.00 C ATOM 297 C TRP A 18 1.245 -4.234 -2.149 1.00 0.00 C ATOM 298 O TRP A 18 2.240 -3.803 -2.727 1.00 0.00 O ATOM 299 CB TRP A 18 0.165 -5.832 -3.753 1.00 0.00 C ATOM 300 CG TRP A 18 -1.329 -5.839 -3.775 1.00 0.00 C ATOM 301 CD1 TRP A 18 -2.105 -4.909 -4.374 1.00 0.00 C ATOM 302 CD2 TRP A 18 -2.251 -6.806 -3.184 1.00 0.00 C ATOM 303 NE1 TRP A 18 -3.434 -5.231 -4.195 1.00 0.00 N ATOM 304 CE2 TRP A 18 -3.581 -6.394 -3.466 1.00 0.00 C ATOM 305 CE3 TRP A 18 -2.098 -7.988 -2.437 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -4.698 -7.113 -3.032 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -3.212 -8.717 -1.998 1.00 0.00 C ATOM 308 CH2 TRP A 18 -4.510 -8.284 -2.292 1.00 0.00 C ATOM 0 H TRP A 18 -1.117 -5.650 -1.510 1.00 0.00 H new ATOM 0 HA TRP A 18 1.656 -6.322 -2.294 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.520 -5.023 -4.392 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.525 -6.764 -4.189 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -1.740 -4.046 -4.911 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.212 -4.679 -4.556 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -1.105 -8.340 -2.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.694 -6.768 -3.265 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -3.067 -9.622 -1.427 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -5.362 -8.852 -1.949 1.00 0.00 H new ATOM 319 N LYS A 19 0.516 -3.495 -1.310 1.00 0.00 N ATOM 320 CA LYS A 19 0.851 -2.116 -1.020 1.00 0.00 C ATOM 321 C LYS A 19 1.699 -2.043 0.243 1.00 0.00 C ATOM 322 O LYS A 19 2.137 -0.965 0.639 1.00 0.00 O ATOM 323 CB LYS A 19 -0.431 -1.304 -0.856 1.00 0.00 C ATOM 324 CG LYS A 19 -0.179 0.137 -1.288 1.00 0.00 C ATOM 325 CD LYS A 19 -1.305 1.028 -0.772 1.00 0.00 C ATOM 326 CE LYS A 19 -0.978 1.493 0.644 1.00 0.00 C ATOM 327 NZ LYS A 19 -2.135 1.320 1.536 1.00 0.00 N ATOM 0 H LYS A 19 -0.311 -3.838 -0.822 1.00 0.00 H new ATOM 0 HA LYS A 19 1.428 -1.699 -1.846 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.230 -1.740 -1.456 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.761 -1.331 0.182 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.779 0.482 -0.899 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.122 0.197 -2.375 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.432 1.889 -1.429 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.248 0.481 -0.778 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.129 0.928 1.029 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.681 2.542 0.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.887 1.643 2.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.936 1.879 1.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.401 0.315 1.568 1.00 0.00 H new ATOM 341 N MET A 20 1.930 -3.196 0.875 1.00 0.00 N ATOM 342 CA MET A 20 2.721 -3.255 2.088 1.00 0.00 C ATOM 343 C MET A 20 4.203 -3.194 1.744 1.00 0.00 C ATOM 344 O MET A 20 4.576 -3.293 0.577 1.00 0.00 O ATOM 345 CB MET A 20 2.395 -4.539 2.845 1.00 0.00 C ATOM 346 CG MET A 20 1.283 -4.267 3.853 1.00 0.00 C ATOM 347 SD MET A 20 1.713 -3.037 5.109 1.00 0.00 S ATOM 348 CE MET A 20 0.888 -1.593 4.393 1.00 0.00 C ATOM 0 H MET A 20 1.576 -4.099 0.559 1.00 0.00 H new ATOM 0 HA MET A 20 2.481 -2.402 2.723 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.085 -5.317 2.147 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.284 -4.907 3.358 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.396 -3.929 3.317 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.020 -5.201 4.349 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.608 -0.784 4.275 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.475 -1.856 3.419 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.083 -1.269 5.053 1.00 0.00 H new ATOM 358 N ARG A 21 5.047 -3.031 2.765 1.00 0.00 N ATOM 359 CA ARG A 21 6.481 -2.957 2.567 1.00 0.00 C ATOM 360 C ARG A 21 6.825 -1.721 1.749 1.00 0.00 C ATOM 361 O ARG A 21 7.974 -1.538 1.351 1.00 0.00 O ATOM 362 CB ARG A 21 6.962 -4.222 1.863 1.00 0.00 C ATOM 363 CG ARG A 21 8.362 -4.576 2.355 1.00 0.00 C ATOM 364 CD ARG A 21 8.583 -6.081 2.222 1.00 0.00 C ATOM 365 NE ARG A 21 9.550 -6.379 1.165 1.00 0.00 N ATOM 366 CZ ARG A 21 9.596 -7.561 0.536 1.00 0.00 C ATOM 367 NH1 ARG A 21 8.732 -8.530 0.867 1.00 0.00 N ATOM 368 NH2 ARG A 21 10.506 -7.774 -0.424 1.00 0.00 N ATOM 0 H ARG A 21 4.752 -2.948 3.738 1.00 0.00 H new ATOM 0 HA ARG A 21 6.982 -2.881 3.532 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.276 -5.045 2.062 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.972 -4.069 0.784 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.110 -4.035 1.776 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.482 -4.271 3.394 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.939 -6.485 3.170 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.636 -6.573 2.002 1.00 0.00 H new ATOM 0 HE ARG A 21 10.217 -5.656 0.896 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.039 -8.368 1.598 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.767 -9.430 0.388 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.164 -7.036 -0.676 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.541 -8.674 -0.903 1.00 0.00 H new ATOM 382 N ARG A 22 5.826 -0.871 1.498 1.00 0.00 N ATOM 383 CA ARG A 22 6.028 0.341 0.730 1.00 0.00 C ATOM 384 C ARG A 22 6.252 1.516 1.670 1.00 0.00 C ATOM 385 O ARG A 22 5.448 2.444 1.709 1.00 0.00 O ATOM 386 CB ARG A 22 4.812 0.585 -0.160 1.00 0.00 C ATOM 387 CG ARG A 22 5.102 0.073 -1.569 1.00 0.00 C ATOM 388 CD ARG A 22 5.855 -1.251 -1.484 1.00 0.00 C ATOM 389 NE ARG A 22 5.056 -2.346 -2.036 1.00 0.00 N ATOM 390 CZ ARG A 22 5.601 -3.409 -2.641 1.00 0.00 C ATOM 391 NH1 ARG A 22 6.933 -3.502 -2.761 1.00 0.00 N ATOM 392 NH2 ARG A 22 4.816 -4.380 -3.128 1.00 0.00 N ATOM 0 H ARG A 22 4.868 -1.009 1.821 1.00 0.00 H new ATOM 0 HA ARG A 22 6.910 0.234 0.098 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.939 0.077 0.251 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.577 1.649 -0.189 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.170 -0.061 -2.118 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.693 0.805 -2.119 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.797 -1.173 -2.028 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.104 -1.466 -0.445 1.00 0.00 H new ATOM 0 HE ARG A 22 4.040 -2.297 -1.956 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.531 -2.763 -2.391 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.348 -4.312 -3.222 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.802 -4.310 -3.038 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.232 -5.189 -3.589 1.00 0.00 H new ATOM 406 N ASN A 23 7.350 1.476 2.428 1.00 0.00 N ATOM 407 CA ASN A 23 7.673 2.537 3.361 1.00 0.00 C ATOM 408 C ASN A 23 8.899 3.298 2.877 1.00 0.00 C ATOM 409 O ASN A 23 8.839 4.002 1.871 1.00 0.00 O ATOM 410 CB ASN A 23 7.919 1.939 4.743 1.00 0.00 C ATOM 411 CG ASN A 23 8.099 3.034 5.784 1.00 0.00 C ATOM 412 OD1 ASN A 23 8.309 4.195 5.437 1.00 0.00 O ATOM 413 ND2 ASN A 23 8.015 2.664 7.064 1.00 0.00 N ATOM 0 H ASN A 23 8.027 0.714 2.407 1.00 0.00 H new ATOM 0 HA ASN A 23 6.839 3.236 3.424 1.00 0.00 H new ATOM 0 HB2 ASN A 23 7.081 1.301 5.022 1.00 0.00 H new ATOM 0 HB3 ASN A 23 8.806 1.307 4.717 1.00 0.00 H new ATOM 0 HD21 ASN A 23 8.127 3.357 7.804 1.00 0.00 H new ATOM 0 HD22 ASN A 23 7.839 1.688 7.302 1.00 0.00 H new ATOM 420 N GLN A 24 10.014 3.155 3.596 1.00 0.00 N ATOM 421 CA GLN A 24 11.246 3.829 3.238 1.00 0.00 C ATOM 422 C GLN A 24 12.409 3.226 4.014 1.00 0.00 C ATOM 423 O GLN A 24 13.554 3.296 3.574 1.00 0.00 O ATOM 424 CB GLN A 24 11.113 5.320 3.534 1.00 0.00 C ATOM 425 CG GLN A 24 11.530 6.123 2.305 1.00 0.00 C ATOM 426 CD GLN A 24 12.119 7.466 2.709 1.00 0.00 C ATOM 427 OE1 GLN A 24 12.610 7.621 3.825 1.00 0.00 O ATOM 428 NE2 GLN A 24 12.070 8.440 1.797 1.00 0.00 N ATOM 0 H GLN A 24 10.081 2.574 4.432 1.00 0.00 H new ATOM 0 HA GLN A 24 11.440 3.699 2.173 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.084 5.557 3.805 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.737 5.589 4.386 1.00 0.00 H new ATOM 0 HG2 GLN A 24 12.263 5.559 1.728 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.667 6.280 1.658 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.652 8.263 0.884 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.451 9.361 2.014 1.00 0.00 H new ATOM 437 N PHE A 25 12.113 2.632 5.172 1.00 0.00 N ATOM 438 CA PHE A 25 13.134 2.021 5.999 1.00 0.00 C ATOM 439 C PHE A 25 14.264 1.498 5.124 1.00 0.00 C ATOM 440 O PHE A 25 15.425 1.839 5.337 1.00 0.00 O ATOM 441 CB PHE A 25 12.515 0.891 6.817 1.00 0.00 C ATOM 442 CG PHE A 25 11.333 0.237 6.143 1.00 0.00 C ATOM 443 CD1 PHE A 25 11.025 0.548 4.813 1.00 0.00 C ATOM 444 CD2 PHE A 25 10.543 -0.679 6.849 1.00 0.00 C ATOM 445 CE1 PHE A 25 9.928 -0.057 4.189 1.00 0.00 C ATOM 446 CE2 PHE A 25 9.446 -1.284 6.224 1.00 0.00 C ATOM 447 CZ PHE A 25 9.138 -0.973 4.895 1.00 0.00 C ATOM 0 H PHE A 25 11.169 2.566 5.552 1.00 0.00 H new ATOM 0 HA PHE A 25 13.546 2.763 6.682 1.00 0.00 H new ATOM 0 HB2 PHE A 25 13.276 0.135 7.012 1.00 0.00 H new ATOM 0 HB3 PHE A 25 12.200 1.283 7.784 1.00 0.00 H new ATOM 0 HD1 PHE A 25 11.634 1.255 4.269 1.00 0.00 H new ATOM 0 HD2 PHE A 25 10.780 -0.919 7.875 1.00 0.00 H new ATOM 0 HE1 PHE A 25 9.691 0.183 3.163 1.00 0.00 H new ATOM 0 HE2 PHE A 25 8.837 -1.991 6.768 1.00 0.00 H new ATOM 0 HZ PHE A 25 8.291 -1.439 4.414 1.00 0.00 H new ATOM 457 N TRP A 26 13.922 0.668 4.136 1.00 0.00 N ATOM 458 CA TRP A 26 14.910 0.108 3.236 1.00 0.00 C ATOM 459 C TRP A 26 15.442 1.192 2.310 1.00 0.00 C ATOM 460 O TRP A 26 15.616 0.961 1.115 1.00 0.00 O ATOM 461 CB TRP A 26 14.280 -1.027 2.434 1.00 0.00 C ATOM 462 CG TRP A 26 12.827 -0.852 2.129 1.00 0.00 C ATOM 463 CD1 TRP A 26 11.849 -1.725 2.459 1.00 0.00 C ATOM 464 CD2 TRP A 26 12.161 0.249 1.438 1.00 0.00 C ATOM 465 NE1 TRP A 26 10.634 -1.243 2.022 1.00 0.00 N ATOM 466 CE2 TRP A 26 10.768 -0.026 1.384 1.00 0.00 C ATOM 467 CE3 TRP A 26 12.593 1.452 0.850 1.00 0.00 C ATOM 468 CZ2 TRP A 26 9.853 0.842 0.782 1.00 0.00 C ATOM 469 CZ3 TRP A 26 11.683 2.330 0.244 1.00 0.00 C ATOM 470 CH2 TRP A 26 10.317 2.029 0.207 1.00 0.00 C ATOM 0 H TRP A 26 12.964 0.374 3.946 1.00 0.00 H new ATOM 0 HA TRP A 26 15.746 -0.290 3.811 1.00 0.00 H new ATOM 0 HB2 TRP A 26 14.823 -1.134 1.495 1.00 0.00 H new ATOM 0 HB3 TRP A 26 14.411 -1.958 2.985 1.00 0.00 H new ATOM 0 HD1 TRP A 26 11.997 -2.657 2.984 1.00 0.00 H new ATOM 0 HE1 TRP A 26 9.745 -1.726 2.154 1.00 0.00 H new ATOM 0 HE3 TRP A 26 13.643 1.703 0.866 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 8.801 0.599 0.761 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 12.040 3.248 -0.199 1.00 0.00 H new ATOM 0 HH2 TRP A 26 9.624 2.711 -0.264 1.00 0.00 H new ATOM 481 N VAL A 27 15.700 2.378 2.865 1.00 0.00 N ATOM 482 CA VAL A 27 16.210 3.491 2.090 1.00 0.00 C ATOM 483 C VAL A 27 17.714 3.346 1.908 1.00 0.00 C ATOM 484 O VAL A 27 18.375 4.266 1.433 1.00 0.00 O ATOM 485 CB VAL A 27 15.874 4.800 2.798 1.00 0.00 C ATOM 486 CG1 VAL A 27 17.131 5.660 2.902 1.00 0.00 C ATOM 487 CG2 VAL A 27 14.809 5.550 2.003 1.00 0.00 C ATOM 0 H VAL A 27 15.560 2.584 3.854 1.00 0.00 H new ATOM 0 HA VAL A 27 15.744 3.497 1.105 1.00 0.00 H new ATOM 0 HB VAL A 27 15.497 4.585 3.798 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.891 6.595 3.408 1.00 0.00 H new ATOM 0 HG12 VAL A 27 17.892 5.125 3.470 1.00 0.00 H new ATOM 0 HG13 VAL A 27 17.509 5.875 1.902 1.00 0.00 H new ATOM 0 HG21 VAL A 27 14.569 6.485 2.509 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.185 5.765 1.003 1.00 0.00 H new ATOM 0 HG23 VAL A 27 13.911 4.937 1.929 1.00 0.00 H new ATOM 497 N LYS A 28 18.254 2.185 2.288 1.00 0.00 N ATOM 498 CA LYS A 28 19.674 1.928 2.165 1.00 0.00 C ATOM 499 C LYS A 28 19.904 0.485 1.741 1.00 0.00 C ATOM 500 O LYS A 28 20.589 -0.267 2.431 1.00 0.00 O ATOM 501 CB LYS A 28 20.360 2.215 3.498 1.00 0.00 C ATOM 502 CG LYS A 28 21.405 3.310 3.306 1.00 0.00 C ATOM 503 CD LYS A 28 22.716 2.686 2.835 1.00 0.00 C ATOM 504 CE LYS A 28 23.849 3.695 3.003 1.00 0.00 C ATOM 505 NZ LYS A 28 25.034 3.062 3.603 1.00 0.00 N ATOM 0 H LYS A 28 17.719 1.412 2.684 1.00 0.00 H new ATOM 0 HA LYS A 28 20.100 2.581 1.403 1.00 0.00 H new ATOM 0 HB2 LYS A 28 19.623 2.526 4.239 1.00 0.00 H new ATOM 0 HB3 LYS A 28 20.832 1.309 3.879 1.00 0.00 H new ATOM 0 HG2 LYS A 28 21.054 4.039 2.575 1.00 0.00 H new ATOM 0 HG3 LYS A 28 21.561 3.847 4.242 1.00 0.00 H new ATOM 0 HD2 LYS A 28 22.929 1.785 3.410 1.00 0.00 H new ATOM 0 HD3 LYS A 28 22.634 2.386 1.790 1.00 0.00 H new ATOM 0 HE2 LYS A 28 24.110 4.119 2.033 1.00 0.00 H new ATOM 0 HE3 LYS A 28 23.515 4.520 3.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 25.790 3.769 3.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 24.787 2.679 4.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 25.364 2.290 2.989 1.00 0.00 H new ATOM 519 N VAL A 29 19.329 0.098 0.599 1.00 0.00 N ATOM 520 CA VAL A 29 19.473 -1.250 0.089 1.00 0.00 C ATOM 521 C VAL A 29 20.531 -1.276 -1.005 1.00 0.00 C ATOM 522 O VAL A 29 20.207 -1.423 -2.182 1.00 0.00 O ATOM 523 CB VAL A 29 18.129 -1.737 -0.447 1.00 0.00 C ATOM 524 CG1 VAL A 29 17.265 -2.221 0.714 1.00 0.00 C ATOM 525 CG2 VAL A 29 17.423 -0.590 -1.164 1.00 0.00 C ATOM 0 H VAL A 29 18.759 0.709 0.015 1.00 0.00 H new ATOM 0 HA VAL A 29 19.791 -1.915 0.892 1.00 0.00 H new ATOM 0 HB VAL A 29 18.291 -2.558 -1.146 1.00 0.00 H new ATOM 0 HG11 VAL A 29 16.305 -2.569 0.333 1.00 0.00 H new ATOM 0 HG12 VAL A 29 17.770 -3.040 1.227 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.102 -1.401 1.413 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.463 -0.936 -1.547 1.00 0.00 H new ATOM 0 HG22 VAL A 29 17.260 0.230 -0.465 1.00 0.00 H new ATOM 0 HG23 VAL A 29 18.041 -0.244 -1.992 1.00 0.00 H new ATOM 535 N GLN A 30 21.800 -1.133 -0.615 1.00 0.00 N ATOM 536 CA GLN A 30 22.896 -1.141 -1.563 1.00 0.00 C ATOM 537 C GLN A 30 22.678 -2.236 -2.596 1.00 0.00 C ATOM 538 O GLN A 30 22.641 -1.964 -3.794 1.00 0.00 O ATOM 539 CB GLN A 30 24.210 -1.355 -0.816 1.00 0.00 C ATOM 540 CG GLN A 30 25.260 -0.381 -1.344 1.00 0.00 C ATOM 541 CD GLN A 30 26.544 -0.477 -0.533 1.00 0.00 C ATOM 542 OE1 GLN A 30 26.502 -0.621 0.686 1.00 0.00 O ATOM 543 NE2 GLN A 30 27.689 -0.395 -1.215 1.00 0.00 N ATOM 0 H GLN A 30 22.086 -1.010 0.356 1.00 0.00 H new ATOM 0 HA GLN A 30 22.940 -0.184 -2.083 1.00 0.00 H new ATOM 0 HB2 GLN A 30 24.062 -1.202 0.253 1.00 0.00 H new ATOM 0 HB3 GLN A 30 24.552 -2.382 -0.947 1.00 0.00 H new ATOM 0 HG2 GLN A 30 25.469 -0.598 -2.391 1.00 0.00 H new ATOM 0 HG3 GLN A 30 24.873 0.637 -1.301 1.00 0.00 H new ATOM 0 HE21 GLN A 30 27.672 -0.275 -2.228 1.00 0.00 H new ATOM 0 HE22 GLN A 30 28.581 -0.452 -0.723 1.00 0.00 H new ATOM 552 N ARG A 31 22.533 -3.479 -2.130 1.00 0.00 N ATOM 553 CA ARG A 31 22.321 -4.608 -3.013 1.00 0.00 C ATOM 554 C ARG A 31 21.098 -4.358 -3.884 1.00 0.00 C ATOM 555 O ARG A 31 21.048 -4.801 -5.029 1.00 0.00 O ATOM 556 CB ARG A 31 22.143 -5.875 -2.182 1.00 0.00 C ATOM 557 CG ARG A 31 21.070 -5.643 -1.123 1.00 0.00 C ATOM 558 CD ARG A 31 19.823 -6.450 -1.475 1.00 0.00 C ATOM 559 NE ARG A 31 19.825 -7.744 -0.791 1.00 0.00 N ATOM 560 CZ ARG A 31 19.402 -7.898 0.471 1.00 0.00 C ATOM 561 NH1 ARG A 31 18.953 -6.840 1.161 1.00 0.00 N ATOM 562 NH2 ARG A 31 19.429 -9.109 1.044 1.00 0.00 N ATOM 0 H ARG A 31 22.560 -3.721 -1.139 1.00 0.00 H new ATOM 0 HA ARG A 31 23.186 -4.734 -3.664 1.00 0.00 H new ATOM 0 HB2 ARG A 31 21.860 -6.708 -2.826 1.00 0.00 H new ATOM 0 HB3 ARG A 31 23.086 -6.146 -1.706 1.00 0.00 H new ATOM 0 HG2 ARG A 31 21.442 -5.939 -0.142 1.00 0.00 H new ATOM 0 HG3 ARG A 31 20.825 -4.582 -1.065 1.00 0.00 H new ATOM 0 HD2 ARG A 31 18.931 -5.889 -1.196 1.00 0.00 H new ATOM 0 HD3 ARG A 31 19.778 -6.605 -2.553 1.00 0.00 H new ATOM 0 HE ARG A 31 20.163 -8.563 -1.296 1.00 0.00 H new ATOM 0 HH11 ARG A 31 18.933 -5.918 0.725 1.00 0.00 H new ATOM 0 HH12 ARG A 31 18.631 -6.957 2.122 1.00 0.00 H new ATOM 0 HH21 ARG A 31 19.772 -9.914 0.519 1.00 0.00 H new ATOM 0 HH22 ARG A 31 19.107 -9.226 2.005 1.00 0.00 H new ATOM 576 N GLY A 32 20.109 -3.646 -3.339 1.00 0.00 N ATOM 577 CA GLY A 32 18.895 -3.344 -4.072 1.00 0.00 C ATOM 578 C GLY A 32 17.857 -4.434 -3.844 1.00 0.00 C ATOM 579 O GLY A 32 17.366 -5.037 -4.796 1.00 0.00 O ATOM 0 H GLY A 32 20.133 -3.271 -2.391 1.00 0.00 H new ATOM 0 HA2 GLY A 32 18.498 -2.381 -3.751 1.00 0.00 H new ATOM 0 HA3 GLY A 32 19.116 -3.259 -5.136 1.00 0.00 H new TER 583 GLY A 32