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 180:sc= -0.0679 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.0012) USER MOD Single : A 7 THR OG1 : rot -120:sc= -0.435 USER MOD Single : A 9 SER OG : rot -87:sc= 0.0029 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+ 160:sc= 0.62 (180deg=0.389) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 169:sc= -12! (180deg=-12.8!) USER MOD Single : A 23 ASN : amide:sc= -1.9! K(o=-1.9!,f=0.39) USER MOD Single : A 24 GLN : amide:sc= -0.416 K(o=-0.42,f=-3.3!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0.783 K(o=0.78,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -8.207 12.440 2.387 1.00 0.00 N ATOM 2 CA PRO A 1 -8.666 11.073 2.270 1.00 0.00 C ATOM 3 C PRO A 1 -9.313 10.866 0.908 1.00 0.00 C ATOM 4 O PRO A 1 -9.496 11.820 0.155 1.00 0.00 O ATOM 5 CB PRO A 1 -9.688 10.906 3.393 1.00 0.00 C ATOM 6 CG PRO A 1 -10.260 12.315 3.542 1.00 0.00 C ATOM 7 CD PRO A 1 -9.041 13.200 3.293 1.00 0.00 C ATOM 0 H2 PRO A 1 -8.210 12.882 1.468 1.00 0.00 H new ATOM 0 H3 PRO A 1 -7.243 12.450 2.720 1.00 0.00 H new ATOM 0 HA PRO A 1 -7.858 10.346 2.352 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -10.460 10.181 3.133 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -9.222 10.559 4.315 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -11.054 12.508 2.821 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -10.683 12.478 4.533 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -9.330 14.156 2.856 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -8.516 13.420 4.223 1.00 0.00 H new ATOM 15 N PRO A 2 -9.659 9.616 0.594 1.00 0.00 N ATOM 16 CA PRO A 2 -10.284 9.232 -0.654 1.00 0.00 C ATOM 17 C PRO A 2 -11.728 9.711 -0.670 1.00 0.00 C ATOM 18 O PRO A 2 -12.099 10.598 0.095 1.00 0.00 O ATOM 19 CB PRO A 2 -10.212 7.706 -0.674 1.00 0.00 C ATOM 20 CG PRO A 2 -10.263 7.346 0.810 1.00 0.00 C ATOM 21 CD PRO A 2 -9.459 8.471 1.456 1.00 0.00 C ATOM 0 HA PRO A 2 -9.795 9.667 -1.526 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -11.045 7.269 -1.225 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -9.296 7.350 -1.145 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -11.286 7.313 1.184 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.821 6.369 1.005 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.807 8.674 2.469 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.403 8.211 1.528 1.00 0.00 H new ATOM 29 N LEU A 3 -12.545 9.121 -1.547 1.00 0.00 N ATOM 30 CA LEU A 3 -13.942 9.490 -1.660 1.00 0.00 C ATOM 31 C LEU A 3 -14.800 8.511 -0.871 1.00 0.00 C ATOM 32 O LEU A 3 -16.015 8.467 -1.047 1.00 0.00 O ATOM 33 CB LEU A 3 -14.347 9.501 -3.131 1.00 0.00 C ATOM 34 CG LEU A 3 -14.725 10.921 -3.544 1.00 0.00 C ATOM 35 CD1 LEU A 3 -15.889 11.407 -2.686 1.00 0.00 C ATOM 36 CD2 LEU A 3 -13.526 11.844 -3.346 1.00 0.00 C ATOM 0 H LEU A 3 -12.253 8.383 -2.188 1.00 0.00 H new ATOM 0 HA LEU A 3 -14.093 10.488 -1.248 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -13.525 9.138 -3.748 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -15.189 8.828 -3.293 1.00 0.00 H new ATOM 0 HG LEU A 3 -15.020 10.929 -4.593 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -16.159 12.421 -2.980 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -16.745 10.748 -2.827 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -15.595 11.400 -1.636 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -13.795 12.858 -3.641 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -13.231 11.837 -2.297 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.694 11.497 -3.959 1.00 0.00 H new ATOM 48 N SER A 4 -14.163 7.725 0.000 1.00 0.00 N ATOM 49 CA SER A 4 -14.871 6.754 0.810 1.00 0.00 C ATOM 50 C SER A 4 -15.505 5.698 -0.085 1.00 0.00 C ATOM 51 O SER A 4 -16.312 6.021 -0.954 1.00 0.00 O ATOM 52 CB SER A 4 -15.933 7.465 1.643 1.00 0.00 C ATOM 53 OG SER A 4 -15.472 8.751 1.994 1.00 0.00 O ATOM 0 H SER A 4 -13.155 7.749 0.156 1.00 0.00 H new ATOM 0 HA SER A 4 -14.172 6.258 1.483 1.00 0.00 H new ATOM 0 HB2 SER A 4 -16.862 7.542 1.078 1.00 0.00 H new ATOM 0 HB3 SER A 4 -16.152 6.888 2.541 1.00 0.00 H new ATOM 0 HG SER A 4 -16.155 9.209 2.528 1.00 0.00 H new ATOM 59 N GLN A 5 -15.139 4.433 0.130 1.00 0.00 N ATOM 60 CA GLN A 5 -15.672 3.339 -0.656 1.00 0.00 C ATOM 61 C GLN A 5 -14.976 3.287 -2.009 1.00 0.00 C ATOM 62 O GLN A 5 -14.521 2.227 -2.435 1.00 0.00 O ATOM 63 CB GLN A 5 -17.177 3.526 -0.830 1.00 0.00 C ATOM 64 CG GLN A 5 -17.553 3.300 -2.291 1.00 0.00 C ATOM 65 CD GLN A 5 -19.063 3.202 -2.454 1.00 0.00 C ATOM 66 OE1 GLN A 5 -19.682 2.260 -1.964 1.00 0.00 O ATOM 67 NE2 GLN A 5 -19.655 4.179 -3.145 1.00 0.00 N ATOM 0 H GLN A 5 -14.472 4.149 0.847 1.00 0.00 H new ATOM 0 HA GLN A 5 -15.492 2.395 -0.141 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -17.717 2.826 -0.192 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -17.468 4.530 -0.520 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -17.170 4.119 -2.900 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -17.084 2.386 -2.654 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -19.097 4.940 -3.532 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -20.665 4.164 -3.286 1.00 0.00 H new ATOM 76 N GLU A 6 -14.893 4.435 -2.685 1.00 0.00 N ATOM 77 CA GLU A 6 -14.251 4.511 -3.982 1.00 0.00 C ATOM 78 C GLU A 6 -13.006 3.636 -3.998 1.00 0.00 C ATOM 79 O GLU A 6 -12.791 2.875 -4.939 1.00 0.00 O ATOM 80 CB GLU A 6 -13.895 5.963 -4.287 1.00 0.00 C ATOM 81 CG GLU A 6 -15.112 6.674 -4.872 1.00 0.00 C ATOM 82 CD GLU A 6 -15.576 5.992 -6.151 1.00 0.00 C ATOM 83 OE1 GLU A 6 -14.779 5.986 -7.113 1.00 0.00 O ATOM 84 OE2 GLU A 6 -16.721 5.488 -6.143 1.00 0.00 O ATOM 0 H GLU A 6 -15.266 5.322 -2.347 1.00 0.00 H new ATOM 0 HA GLU A 6 -14.934 4.147 -4.750 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -13.569 6.467 -3.377 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.063 6.005 -4.990 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.922 6.677 -4.142 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -14.865 7.715 -5.079 1.00 0.00 H new ATOM 91 N THR A 7 -12.184 3.744 -2.951 1.00 0.00 N ATOM 92 CA THR A 7 -10.969 2.961 -2.853 1.00 0.00 C ATOM 93 C THR A 7 -11.224 1.710 -2.025 1.00 0.00 C ATOM 94 O THR A 7 -11.712 0.708 -2.542 1.00 0.00 O ATOM 95 CB THR A 7 -9.868 3.810 -2.226 1.00 0.00 C ATOM 96 OG1 THR A 7 -10.316 5.141 -2.096 1.00 0.00 O ATOM 97 CG2 THR A 7 -8.628 3.776 -3.116 1.00 0.00 C ATOM 0 H THR A 7 -12.346 4.370 -2.162 1.00 0.00 H new ATOM 0 HA THR A 7 -10.650 2.653 -3.849 1.00 0.00 H new ATOM 0 HB THR A 7 -9.620 3.412 -1.242 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.727 5.736 -2.606 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.841 4.383 -2.667 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.280 2.748 -3.216 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.876 4.173 -4.100 1.00 0.00 H new ATOM 105 N PHE A 8 -10.890 1.770 -0.734 1.00 0.00 N ATOM 106 CA PHE A 8 -11.085 0.644 0.157 1.00 0.00 C ATOM 107 C PHE A 8 -11.451 -0.595 -0.648 1.00 0.00 C ATOM 108 O PHE A 8 -10.702 -1.569 -0.668 1.00 0.00 O ATOM 109 CB PHE A 8 -12.181 0.978 1.165 1.00 0.00 C ATOM 110 CG PHE A 8 -12.147 2.411 1.639 1.00 0.00 C ATOM 111 CD1 PHE A 8 -12.152 3.456 0.708 1.00 0.00 C ATOM 112 CD2 PHE A 8 -12.109 2.695 3.009 1.00 0.00 C ATOM 113 CE1 PHE A 8 -12.119 4.785 1.146 1.00 0.00 C ATOM 114 CE2 PHE A 8 -12.076 4.024 3.448 1.00 0.00 C ATOM 115 CZ PHE A 8 -12.081 5.069 2.517 1.00 0.00 C ATOM 0 H PHE A 8 -10.483 2.593 -0.289 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.161 0.440 0.699 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.152 0.776 0.714 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -12.086 0.316 2.026 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -12.181 3.237 -0.349 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.105 1.889 3.728 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.123 5.591 0.427 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -12.047 4.243 4.505 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.056 6.094 2.856 1.00 0.00 H new ATOM 125 N SER A 9 -12.608 -0.556 -1.313 1.00 0.00 N ATOM 126 CA SER A 9 -13.065 -1.672 -2.116 1.00 0.00 C ATOM 127 C SER A 9 -11.872 -2.386 -2.735 1.00 0.00 C ATOM 128 O SER A 9 -11.660 -3.572 -2.492 1.00 0.00 O ATOM 129 CB SER A 9 -14.014 -1.165 -3.198 1.00 0.00 C ATOM 130 OG SER A 9 -14.663 -2.260 -3.804 1.00 0.00 O ATOM 0 H SER A 9 -13.241 0.244 -1.305 1.00 0.00 H new ATOM 0 HA SER A 9 -13.600 -2.382 -1.486 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.749 -0.488 -2.764 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.460 -0.597 -3.946 1.00 0.00 H new ATOM 0 HG SER A 9 -14.110 -2.604 -4.536 1.00 0.00 H new ATOM 136 N ASP A 10 -11.091 -1.659 -3.538 1.00 0.00 N ATOM 137 CA ASP A 10 -9.925 -2.225 -4.187 1.00 0.00 C ATOM 138 C ASP A 10 -8.663 -1.753 -3.480 1.00 0.00 C ATOM 139 O ASP A 10 -7.606 -2.364 -3.621 1.00 0.00 O ATOM 140 CB ASP A 10 -9.911 -1.810 -5.655 1.00 0.00 C ATOM 141 CG ASP A 10 -11.036 -2.489 -6.423 1.00 0.00 C ATOM 142 OD1 ASP A 10 -12.168 -2.486 -5.893 1.00 0.00 O ATOM 143 OD2 ASP A 10 -10.743 -2.998 -7.527 1.00 0.00 O ATOM 0 H ASP A 10 -11.253 -0.674 -3.749 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.963 -3.313 -4.131 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.015 -0.728 -5.732 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.952 -2.071 -6.102 1.00 0.00 H new ATOM 148 N LEU A 11 -8.774 -0.662 -2.719 1.00 0.00 N ATOM 149 CA LEU A 11 -7.644 -0.115 -1.995 1.00 0.00 C ATOM 150 C LEU A 11 -7.210 -1.084 -0.905 1.00 0.00 C ATOM 151 O LEU A 11 -6.140 -1.682 -0.993 1.00 0.00 O ATOM 152 CB LEU A 11 -8.029 1.235 -1.396 1.00 0.00 C ATOM 153 CG LEU A 11 -6.794 2.127 -1.318 1.00 0.00 C ATOM 154 CD1 LEU A 11 -6.977 3.153 -0.204 1.00 0.00 C ATOM 155 CD2 LEU A 11 -5.565 1.271 -1.026 1.00 0.00 C ATOM 0 H LEU A 11 -9.643 -0.144 -2.593 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.807 0.030 -2.678 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.796 1.711 -2.007 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.454 1.096 -0.402 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.658 2.644 -2.268 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.095 3.791 -0.148 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.854 3.765 -0.414 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.113 2.637 0.747 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.683 1.908 -0.970 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.699 0.753 -0.076 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.434 0.539 -1.823 1.00 0.00 H new ATOM 167 N TRP A 12 -8.044 -1.240 0.126 1.00 0.00 N ATOM 168 CA TRP A 12 -7.740 -2.137 1.222 1.00 0.00 C ATOM 169 C TRP A 12 -7.348 -3.504 0.680 1.00 0.00 C ATOM 170 O TRP A 12 -6.467 -4.163 1.228 1.00 0.00 O ATOM 171 CB TRP A 12 -8.954 -2.247 2.140 1.00 0.00 C ATOM 172 CG TRP A 12 -9.587 -3.600 2.187 1.00 0.00 C ATOM 173 CD1 TRP A 12 -10.844 -3.889 1.782 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.022 -4.861 2.659 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.092 -5.232 1.970 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.000 -5.880 2.509 1.00 0.00 C ATOM 177 CE3 TRP A 12 -7.782 -5.247 3.198 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -9.764 -7.209 2.874 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -7.534 -6.578 3.568 1.00 0.00 C ATOM 180 CH2 TRP A 12 -8.520 -7.558 3.407 1.00 0.00 C ATOM 0 H TRP A 12 -8.935 -0.751 0.216 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.901 -1.743 1.796 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -8.654 -1.967 3.150 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.702 -1.523 1.817 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.546 -3.177 1.374 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -11.974 -5.690 1.739 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.007 -4.506 3.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -10.533 -7.956 2.746 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -6.573 -6.848 3.981 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.320 -8.580 3.694 1.00 0.00 H new ATOM 191 N LYS A 13 -8.005 -3.930 -0.401 1.00 0.00 N ATOM 192 CA LYS A 13 -7.722 -5.214 -1.010 1.00 0.00 C ATOM 193 C LYS A 13 -6.381 -5.163 -1.727 1.00 0.00 C ATOM 194 O LYS A 13 -5.691 -6.174 -1.832 1.00 0.00 O ATOM 195 CB LYS A 13 -8.842 -5.572 -1.983 1.00 0.00 C ATOM 196 CG LYS A 13 -9.312 -6.999 -1.713 1.00 0.00 C ATOM 197 CD LYS A 13 -9.588 -7.704 -3.038 1.00 0.00 C ATOM 198 CE LYS A 13 -10.268 -9.043 -2.770 1.00 0.00 C ATOM 199 NZ LYS A 13 -10.179 -9.925 -3.944 1.00 0.00 N ATOM 0 H LYS A 13 -8.738 -3.396 -0.868 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.668 -5.982 -0.238 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.673 -4.876 -1.870 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.489 -5.482 -3.010 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.553 -7.543 -1.151 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.214 -6.986 -1.101 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.223 -7.081 -3.668 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.655 -7.860 -3.580 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.801 -9.526 -1.912 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.314 -8.878 -2.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.649 -10.829 -3.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.645 -9.471 -4.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.179 -10.099 -4.172 1.00 0.00 H new ATOM 213 N LEU A 14 -6.012 -3.979 -2.222 1.00 0.00 N ATOM 214 CA LEU A 14 -4.757 -3.801 -2.926 1.00 0.00 C ATOM 215 C LEU A 14 -3.593 -4.064 -1.981 1.00 0.00 C ATOM 216 O LEU A 14 -2.684 -4.823 -2.309 1.00 0.00 O ATOM 217 CB LEU A 14 -4.687 -2.384 -3.488 1.00 0.00 C ATOM 218 CG LEU A 14 -4.806 -2.435 -5.009 1.00 0.00 C ATOM 219 CD1 LEU A 14 -3.473 -2.871 -5.610 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.893 -3.432 -5.401 1.00 0.00 C ATOM 0 H LEU A 14 -6.573 -3.131 -2.143 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.695 -4.509 -3.752 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.489 -1.775 -3.070 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.747 -1.913 -3.201 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.067 -1.446 -5.386 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.558 -2.907 -6.696 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.697 -2.158 -5.330 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.210 -3.859 -5.233 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.978 -3.469 -6.487 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.633 -4.421 -5.024 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.845 -3.119 -4.973 1.00 0.00 H new ATOM 232 N LEU A 15 -3.623 -3.434 -0.804 1.00 0.00 N ATOM 233 CA LEU A 15 -2.574 -3.602 0.181 1.00 0.00 C ATOM 234 C LEU A 15 -2.389 -5.081 0.491 1.00 0.00 C ATOM 235 O LEU A 15 -1.343 -5.486 0.994 1.00 0.00 O ATOM 236 CB LEU A 15 -2.933 -2.826 1.444 1.00 0.00 C ATOM 237 CG LEU A 15 -2.468 -1.380 1.302 1.00 0.00 C ATOM 238 CD1 LEU A 15 -2.663 -0.649 2.628 1.00 0.00 C ATOM 239 CD2 LEU A 15 -0.991 -1.356 0.920 1.00 0.00 C ATOM 0 H LEU A 15 -4.370 -2.802 -0.517 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.635 -3.213 -0.213 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.010 -2.858 1.610 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.463 -3.287 2.313 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.052 -0.885 0.526 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.331 0.384 2.526 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.718 -0.666 2.901 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.080 -1.143 3.405 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.658 -0.323 0.818 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.407 -1.851 1.696 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.852 -1.877 -0.027 1.00 0.00 H new ATOM 251 N LYS A 16 -3.409 -5.888 0.190 1.00 0.00 N ATOM 252 CA LYS A 16 -3.353 -7.314 0.438 1.00 0.00 C ATOM 253 C LYS A 16 -2.373 -7.969 -0.527 1.00 0.00 C ATOM 254 O LYS A 16 -2.369 -9.189 -0.678 1.00 0.00 O ATOM 255 CB LYS A 16 -4.747 -7.913 0.280 1.00 0.00 C ATOM 256 CG LYS A 16 -4.903 -9.095 1.232 1.00 0.00 C ATOM 257 CD LYS A 16 -6.386 -9.342 1.499 1.00 0.00 C ATOM 258 CE LYS A 16 -6.549 -10.620 2.318 1.00 0.00 C ATOM 259 NZ LYS A 16 -7.763 -11.350 1.920 1.00 0.00 N ATOM 0 H LYS A 16 -4.283 -5.568 -0.227 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.007 -7.495 1.455 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.505 -7.159 0.492 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.900 -8.238 -0.749 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.447 -9.986 0.800 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.383 -8.893 2.168 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.816 -8.496 2.036 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.927 -9.430 0.557 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.676 -11.258 2.181 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.600 -10.373 3.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.851 -12.215 2.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.597 -10.747 2.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.701 -11.605 0.914 1.00 0.00 H new ATOM 273 N LYS A 17 -1.542 -7.155 -1.180 1.00 0.00 N ATOM 274 CA LYS A 17 -0.565 -7.659 -2.124 1.00 0.00 C ATOM 275 C LYS A 17 0.437 -6.565 -2.467 1.00 0.00 C ATOM 276 O LYS A 17 1.534 -6.851 -2.940 1.00 0.00 O ATOM 277 CB LYS A 17 -1.279 -8.150 -3.380 1.00 0.00 C ATOM 278 CG LYS A 17 -0.530 -7.659 -4.616 1.00 0.00 C ATOM 279 CD LYS A 17 -0.541 -6.133 -4.645 1.00 0.00 C ATOM 280 CE LYS A 17 -1.119 -5.654 -5.974 1.00 0.00 C ATOM 281 NZ LYS A 17 -0.060 -5.134 -6.853 1.00 0.00 N ATOM 0 H LYS A 17 -1.533 -6.141 -1.066 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.023 -8.493 -1.679 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.329 -9.239 -3.381 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.306 -7.784 -3.394 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.496 -8.026 -4.602 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.997 -8.054 -5.518 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.136 -5.747 -3.817 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.471 -5.749 -4.517 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.635 -6.477 -6.468 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.861 -4.876 -5.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.395 -5.133 -7.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.182 -4.163 -6.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.783 -5.738 -6.775 1.00 0.00 H new ATOM 295 N TRP A 18 0.057 -5.308 -2.226 1.00 0.00 N ATOM 296 CA TRP A 18 0.926 -4.183 -2.509 1.00 0.00 C ATOM 297 C TRP A 18 1.722 -3.816 -1.265 1.00 0.00 C ATOM 298 O TRP A 18 2.919 -3.550 -1.346 1.00 0.00 O ATOM 299 CB TRP A 18 0.086 -3.000 -2.982 1.00 0.00 C ATOM 300 CG TRP A 18 0.661 -2.242 -4.135 1.00 0.00 C ATOM 301 CD1 TRP A 18 0.111 -2.158 -5.366 1.00 0.00 C ATOM 302 CD2 TRP A 18 1.890 -1.455 -4.194 1.00 0.00 C ATOM 303 NE1 TRP A 18 0.909 -1.379 -6.177 1.00 0.00 N ATOM 304 CE2 TRP A 18 2.023 -0.919 -5.503 1.00 0.00 C ATOM 305 CE3 TRP A 18 2.907 -1.141 -3.275 1.00 0.00 C ATOM 306 CZ2 TRP A 18 3.102 -0.116 -5.881 1.00 0.00 C ATOM 307 CZ3 TRP A 18 3.994 -0.336 -3.643 1.00 0.00 C ATOM 308 CH2 TRP A 18 4.095 0.177 -4.942 1.00 0.00 C ATOM 0 H TRP A 18 -0.850 -5.052 -1.835 1.00 0.00 H new ATOM 0 HA TRP A 18 1.629 -4.452 -3.297 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.903 -3.364 -3.262 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -0.051 -2.313 -2.147 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.813 -2.629 -5.669 1.00 0.00 H new ATOM 0 HE1 TRP A 18 0.702 -1.169 -7.153 1.00 0.00 H new ATOM 0 HE3 TRP A 18 2.850 -1.527 -2.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 3.168 0.273 -6.886 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 4.761 -0.109 -2.917 1.00 0.00 H new ATOM 0 HH2 TRP A 18 4.936 0.796 -5.217 1.00 0.00 H new ATOM 319 N LYS A 19 1.052 -3.803 -0.109 1.00 0.00 N ATOM 320 CA LYS A 19 1.700 -3.469 1.144 1.00 0.00 C ATOM 321 C LYS A 19 3.042 -4.180 1.238 1.00 0.00 C ATOM 322 O LYS A 19 4.060 -3.554 1.525 1.00 0.00 O ATOM 323 CB LYS A 19 0.794 -3.869 2.305 1.00 0.00 C ATOM 324 CG LYS A 19 1.156 -5.276 2.771 1.00 0.00 C ATOM 325 CD LYS A 19 0.330 -5.633 4.003 1.00 0.00 C ATOM 326 CE LYS A 19 0.031 -7.129 4.000 1.00 0.00 C ATOM 327 NZ LYS A 19 -1.331 -7.397 4.486 1.00 0.00 N ATOM 0 H LYS A 19 0.059 -4.022 -0.024 1.00 0.00 H new ATOM 0 HA LYS A 19 1.878 -2.395 1.191 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.905 -3.162 3.127 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.250 -3.835 1.994 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.968 -5.994 1.973 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.219 -5.331 3.005 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.873 -5.362 4.909 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.601 -5.065 4.007 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.145 -7.524 2.990 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.754 -7.649 4.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.509 -8.422 4.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.429 -7.040 5.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.020 -6.919 3.870 1.00 0.00 H new ATOM 341 N MET A 20 3.043 -5.493 0.995 1.00 0.00 N ATOM 342 CA MET A 20 4.260 -6.278 1.057 1.00 0.00 C ATOM 343 C MET A 20 5.451 -5.422 0.651 1.00 0.00 C ATOM 344 O MET A 20 6.523 -5.526 1.242 1.00 0.00 O ATOM 345 CB MET A 20 4.128 -7.490 0.138 1.00 0.00 C ATOM 346 CG MET A 20 3.495 -7.060 -1.183 1.00 0.00 C ATOM 347 SD MET A 20 4.682 -6.855 -2.534 1.00 0.00 S ATOM 348 CE MET A 20 3.920 -5.446 -3.377 1.00 0.00 C ATOM 0 H MET A 20 2.209 -6.028 0.754 1.00 0.00 H new ATOM 0 HA MET A 20 4.421 -6.625 2.078 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.108 -7.931 -0.043 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.516 -8.256 0.614 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.751 -7.801 -1.476 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.966 -6.119 -1.032 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.610 -5.051 -4.122 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.002 -5.769 -3.868 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.688 -4.668 -2.649 1.00 0.00 H new ATOM 358 N ARG A 21 5.259 -4.573 -0.361 1.00 0.00 N ATOM 359 CA ARG A 21 6.315 -3.705 -0.841 1.00 0.00 C ATOM 360 C ARG A 21 6.126 -2.304 -0.277 1.00 0.00 C ATOM 361 O ARG A 21 7.084 -1.681 0.177 1.00 0.00 O ATOM 362 CB ARG A 21 6.297 -3.680 -2.367 1.00 0.00 C ATOM 363 CG ARG A 21 7.711 -3.435 -2.888 1.00 0.00 C ATOM 364 CD ARG A 21 8.217 -4.689 -3.595 1.00 0.00 C ATOM 365 NE ARG A 21 8.103 -4.555 -5.047 1.00 0.00 N ATOM 366 CZ ARG A 21 8.646 -5.433 -5.901 1.00 0.00 C ATOM 367 NH1 ARG A 21 9.328 -6.488 -5.435 1.00 0.00 N ATOM 368 NH2 ARG A 21 8.508 -5.256 -7.223 1.00 0.00 N ATOM 0 H ARG A 21 4.375 -4.475 -0.860 1.00 0.00 H new ATOM 0 HA ARG A 21 7.282 -4.083 -0.508 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.914 -4.625 -2.752 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.627 -2.897 -2.721 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.715 -2.590 -3.576 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.375 -3.177 -2.063 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.257 -4.869 -3.324 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.646 -5.555 -3.260 1.00 0.00 H new ATOM 0 HE ARG A 21 7.588 -3.760 -5.425 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.434 -6.623 -4.430 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.741 -7.156 -6.086 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.990 -4.453 -7.579 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.922 -5.925 -7.873 1.00 0.00 H new ATOM 382 N ARG A 22 4.887 -1.808 -0.307 1.00 0.00 N ATOM 383 CA ARG A 22 4.580 -0.485 0.199 1.00 0.00 C ATOM 384 C ARG A 22 4.541 -0.512 1.720 1.00 0.00 C ATOM 385 O ARG A 22 3.900 0.333 2.341 1.00 0.00 O ATOM 386 CB ARG A 22 3.240 -0.024 -0.368 1.00 0.00 C ATOM 387 CG ARG A 22 2.984 1.422 0.047 1.00 0.00 C ATOM 388 CD ARG A 22 1.576 1.544 0.625 1.00 0.00 C ATOM 389 NE ARG A 22 1.536 1.082 2.012 1.00 0.00 N ATOM 390 CZ ARG A 22 0.501 1.324 2.828 1.00 0.00 C ATOM 391 NH1 ARG A 22 -0.556 2.016 2.382 1.00 0.00 N ATOM 392 NH2 ARG A 22 0.524 0.875 4.091 1.00 0.00 N ATOM 0 H ARG A 22 4.082 -2.312 -0.680 1.00 0.00 H new ATOM 0 HA ARG A 22 5.353 0.217 -0.113 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.245 -0.106 -1.455 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.438 -0.666 -0.003 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.721 1.735 0.787 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.094 2.083 -0.812 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.247 2.582 0.574 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.880 0.959 0.023 1.00 0.00 H new ATOM 0 HE ARG A 22 2.330 0.553 2.374 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.573 2.359 1.421 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.344 2.200 3.003 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.329 0.349 4.431 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.264 1.059 4.712 1.00 0.00 H new ATOM 406 N ASN A 23 5.230 -1.485 2.320 1.00 0.00 N ATOM 407 CA ASN A 23 5.270 -1.613 3.763 1.00 0.00 C ATOM 408 C ASN A 23 6.612 -2.187 4.196 1.00 0.00 C ATOM 409 O ASN A 23 6.749 -2.678 5.314 1.00 0.00 O ATOM 410 CB ASN A 23 4.125 -2.510 4.224 1.00 0.00 C ATOM 411 CG ASN A 23 3.373 -1.877 5.386 1.00 0.00 C ATOM 412 OD1 ASN A 23 3.879 -1.833 6.505 1.00 0.00 O ATOM 413 ND2 ASN A 23 2.162 -1.383 5.118 1.00 0.00 N ATOM 0 H ASN A 23 5.767 -2.194 1.820 1.00 0.00 H new ATOM 0 HA ASN A 23 5.154 -0.631 4.221 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.440 -2.686 3.395 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.517 -3.481 4.525 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.614 -0.945 5.859 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.784 -1.443 4.172 1.00 0.00 H new ATOM 420 N GLN A 24 7.605 -2.124 3.305 1.00 0.00 N ATOM 421 CA GLN A 24 8.928 -2.637 3.598 1.00 0.00 C ATOM 422 C GLN A 24 9.982 -1.733 2.976 1.00 0.00 C ATOM 423 O GLN A 24 10.269 -0.658 3.499 1.00 0.00 O ATOM 424 CB GLN A 24 9.051 -4.060 3.061 1.00 0.00 C ATOM 425 CG GLN A 24 8.267 -5.013 3.959 1.00 0.00 C ATOM 426 CD GLN A 24 9.070 -6.273 4.245 1.00 0.00 C ATOM 427 OE1 GLN A 24 10.190 -6.421 3.761 1.00 0.00 O ATOM 428 NE2 GLN A 24 8.495 -7.184 5.034 1.00 0.00 N ATOM 0 H GLN A 24 7.508 -1.719 2.374 1.00 0.00 H new ATOM 0 HA GLN A 24 9.085 -2.655 4.677 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.670 -4.109 2.041 1.00 0.00 H new ATOM 0 HB3 GLN A 24 10.099 -4.357 3.025 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.019 -4.515 4.896 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.325 -5.278 3.480 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.563 -7.016 5.412 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.988 -8.048 5.259 1.00 0.00 H new ATOM 437 N PHE A 25 10.560 -2.170 1.855 1.00 0.00 N ATOM 438 CA PHE A 25 11.577 -1.398 1.170 1.00 0.00 C ATOM 439 C PHE A 25 10.989 -0.077 0.693 1.00 0.00 C ATOM 440 O PHE A 25 11.705 0.765 0.157 1.00 0.00 O ATOM 441 CB PHE A 25 12.120 -2.205 -0.007 1.00 0.00 C ATOM 442 CG PHE A 25 12.262 -1.399 -1.276 1.00 0.00 C ATOM 443 CD1 PHE A 25 11.158 -0.715 -1.799 1.00 0.00 C ATOM 444 CD2 PHE A 25 13.498 -1.337 -1.931 1.00 0.00 C ATOM 445 CE1 PHE A 25 11.289 0.031 -2.976 1.00 0.00 C ATOM 446 CE2 PHE A 25 13.629 -0.591 -3.109 1.00 0.00 C ATOM 447 CZ PHE A 25 12.525 0.093 -3.631 1.00 0.00 C ATOM 0 H PHE A 25 10.334 -3.059 1.408 1.00 0.00 H new ATOM 0 HA PHE A 25 12.397 -1.181 1.855 1.00 0.00 H new ATOM 0 HB2 PHE A 25 13.092 -2.617 0.263 1.00 0.00 H new ATOM 0 HB3 PHE A 25 11.457 -3.050 -0.195 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.205 -0.763 -1.294 1.00 0.00 H new ATOM 0 HD2 PHE A 25 14.350 -1.864 -1.528 1.00 0.00 H new ATOM 0 HE1 PHE A 25 10.437 0.559 -3.379 1.00 0.00 H new ATOM 0 HE2 PHE A 25 14.582 -0.543 -3.615 1.00 0.00 H new ATOM 0 HZ PHE A 25 12.627 0.669 -4.539 1.00 0.00 H new ATOM 457 N TRP A 26 9.682 0.103 0.891 1.00 0.00 N ATOM 458 CA TRP A 26 9.011 1.321 0.482 1.00 0.00 C ATOM 459 C TRP A 26 9.192 2.395 1.545 1.00 0.00 C ATOM 460 O TRP A 26 9.959 3.336 1.355 1.00 0.00 O ATOM 461 CB TRP A 26 7.530 1.032 0.253 1.00 0.00 C ATOM 462 CG TRP A 26 7.119 0.954 -1.183 1.00 0.00 C ATOM 463 CD1 TRP A 26 7.063 -0.177 -1.918 1.00 0.00 C ATOM 464 CD2 TRP A 26 6.704 2.032 -2.077 1.00 0.00 C ATOM 465 NE1 TRP A 26 6.645 0.124 -3.197 1.00 0.00 N ATOM 466 CE2 TRP A 26 6.409 1.475 -3.350 1.00 0.00 C ATOM 467 CE3 TRP A 26 6.547 3.423 -1.942 1.00 0.00 C ATOM 468 CZ2 TRP A 26 5.982 2.253 -4.430 1.00 0.00 C ATOM 469 CZ3 TRP A 26 6.120 4.212 -3.019 1.00 0.00 C ATOM 470 CH2 TRP A 26 5.837 3.633 -4.261 1.00 0.00 C ATOM 0 H TRP A 26 9.073 -0.585 1.334 1.00 0.00 H new ATOM 0 HA TRP A 26 9.446 1.684 -0.449 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.279 0.089 0.739 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.943 1.809 0.742 1.00 0.00 H new ATOM 0 HD1 TRP A 26 7.308 -1.166 -1.559 1.00 0.00 H new ATOM 0 HE1 TRP A 26 6.525 -0.566 -3.938 1.00 0.00 H new ATOM 0 HE3 TRP A 26 6.759 3.891 -0.992 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 5.767 1.793 -5.383 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 6.008 5.278 -2.889 1.00 0.00 H new ATOM 0 HH2 TRP A 26 5.508 4.249 -5.085 1.00 0.00 H new ATOM 481 N VAL A 27 8.483 2.251 2.667 1.00 0.00 N ATOM 482 CA VAL A 27 8.568 3.207 3.753 1.00 0.00 C ATOM 483 C VAL A 27 9.885 3.965 3.670 1.00 0.00 C ATOM 484 O VAL A 27 9.930 5.165 3.929 1.00 0.00 O ATOM 485 CB VAL A 27 8.449 2.472 5.085 1.00 0.00 C ATOM 486 CG1 VAL A 27 7.221 1.568 5.061 1.00 0.00 C ATOM 487 CG2 VAL A 27 9.699 1.627 5.312 1.00 0.00 C ATOM 0 H VAL A 27 7.843 1.475 2.839 1.00 0.00 H new ATOM 0 HA VAL A 27 7.753 3.926 3.676 1.00 0.00 H new ATOM 0 HB VAL A 27 8.349 3.198 5.892 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.137 1.043 6.013 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.328 2.172 4.899 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.319 0.842 4.254 1.00 0.00 H new ATOM 0 HG21 VAL A 27 9.615 1.101 6.263 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.800 0.902 4.504 1.00 0.00 H new ATOM 0 HG23 VAL A 27 10.577 2.273 5.331 1.00 0.00 H new ATOM 497 N LYS A 28 10.959 3.261 3.305 1.00 0.00 N ATOM 498 CA LYS A 28 12.268 3.872 3.190 1.00 0.00 C ATOM 499 C LYS A 28 12.290 4.832 2.010 1.00 0.00 C ATOM 500 O LYS A 28 12.838 5.927 2.107 1.00 0.00 O ATOM 501 CB LYS A 28 13.323 2.782 3.020 1.00 0.00 C ATOM 502 CG LYS A 28 13.554 2.085 4.357 1.00 0.00 C ATOM 503 CD LYS A 28 14.876 1.323 4.313 1.00 0.00 C ATOM 504 CE LYS A 28 15.798 1.838 5.415 1.00 0.00 C ATOM 505 NZ LYS A 28 17.206 1.776 4.996 1.00 0.00 N ATOM 0 H LYS A 28 10.939 2.265 3.085 1.00 0.00 H new ATOM 0 HA LYS A 28 12.490 4.438 4.095 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.997 2.059 2.272 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.255 3.216 2.658 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.572 2.818 5.163 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.734 1.399 4.568 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.697 0.256 4.443 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.349 1.450 3.339 1.00 0.00 H new ATOM 0 HE2 LYS A 28 15.534 2.866 5.664 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.657 1.245 6.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 17.812 2.132 5.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.461 0.791 4.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 17.342 2.362 4.147 1.00 0.00 H new ATOM 519 N VAL A 29 11.690 4.418 0.891 1.00 0.00 N ATOM 520 CA VAL A 29 11.642 5.240 -0.301 1.00 0.00 C ATOM 521 C VAL A 29 11.209 6.653 0.065 1.00 0.00 C ATOM 522 O VAL A 29 11.365 7.577 -0.730 1.00 0.00 O ATOM 523 CB VAL A 29 10.676 4.622 -1.307 1.00 0.00 C ATOM 524 CG1 VAL A 29 11.142 3.212 -1.659 1.00 0.00 C ATOM 525 CG2 VAL A 29 9.279 4.558 -0.697 1.00 0.00 C ATOM 0 H VAL A 29 11.231 3.512 0.795 1.00 0.00 H new ATOM 0 HA VAL A 29 12.633 5.290 -0.753 1.00 0.00 H new ATOM 0 HB VAL A 29 10.651 5.233 -2.210 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.452 2.770 -2.378 1.00 0.00 H new ATOM 0 HG12 VAL A 29 12.140 3.257 -2.094 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.167 2.601 -0.757 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.588 4.117 -1.415 1.00 0.00 H new ATOM 0 HG22 VAL A 29 9.304 3.947 0.205 1.00 0.00 H new ATOM 0 HG23 VAL A 29 8.946 5.565 -0.445 1.00 0.00 H new ATOM 535 N GLN A 30 10.664 6.818 1.273 1.00 0.00 N ATOM 536 CA GLN A 30 10.212 8.115 1.735 1.00 0.00 C ATOM 537 C GLN A 30 11.331 8.810 2.498 1.00 0.00 C ATOM 538 O GLN A 30 11.581 9.996 2.293 1.00 0.00 O ATOM 539 CB GLN A 30 8.983 7.936 2.623 1.00 0.00 C ATOM 540 CG GLN A 30 9.387 8.077 4.087 1.00 0.00 C ATOM 541 CD GLN A 30 8.192 7.860 5.004 1.00 0.00 C ATOM 542 OE1 GLN A 30 7.598 8.819 5.491 1.00 0.00 O ATOM 543 NE2 GLN A 30 7.841 6.593 5.238 1.00 0.00 N ATOM 0 H GLN A 30 10.529 6.062 1.944 1.00 0.00 H new ATOM 0 HA GLN A 30 9.942 8.736 0.881 1.00 0.00 H new ATOM 0 HB2 GLN A 30 8.227 8.680 2.370 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.537 6.957 2.451 1.00 0.00 H new ATOM 0 HG2 GLN A 30 10.168 7.355 4.324 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.807 9.068 4.259 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.366 5.831 4.810 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.047 6.387 5.845 1.00 0.00 H new ATOM 552 N ARG A 31 12.006 8.068 3.379 1.00 0.00 N ATOM 553 CA ARG A 31 13.092 8.615 4.166 1.00 0.00 C ATOM 554 C ARG A 31 12.836 10.090 4.443 1.00 0.00 C ATOM 555 O ARG A 31 13.314 10.953 3.710 1.00 0.00 O ATOM 556 CB ARG A 31 14.408 8.427 3.416 1.00 0.00 C ATOM 557 CG ARG A 31 15.517 9.188 4.136 1.00 0.00 C ATOM 558 CD ARG A 31 16.875 8.671 3.669 1.00 0.00 C ATOM 559 NE ARG A 31 17.834 8.643 4.773 1.00 0.00 N ATOM 560 CZ ARG A 31 18.283 9.753 5.374 1.00 0.00 C ATOM 561 NH1 ARG A 31 17.852 10.955 4.968 1.00 0.00 N ATOM 562 NH2 ARG A 31 19.163 9.662 6.380 1.00 0.00 N ATOM 0 H ARG A 31 11.811 7.083 3.559 1.00 0.00 H new ATOM 0 HA ARG A 31 13.154 8.091 5.120 1.00 0.00 H new ATOM 0 HB2 ARG A 31 14.658 7.368 3.358 1.00 0.00 H new ATOM 0 HB3 ARG A 31 14.310 8.788 2.392 1.00 0.00 H new ATOM 0 HG2 ARG A 31 15.432 10.255 3.931 1.00 0.00 H new ATOM 0 HG3 ARG A 31 15.419 9.061 5.214 1.00 0.00 H new ATOM 0 HD2 ARG A 31 16.763 7.669 3.254 1.00 0.00 H new ATOM 0 HD3 ARG A 31 17.255 9.307 2.869 1.00 0.00 H new ATOM 0 HE ARG A 31 18.176 7.739 5.100 1.00 0.00 H new ATOM 0 HH11 ARG A 31 17.182 11.025 4.202 1.00 0.00 H new ATOM 0 HH12 ARG A 31 18.194 11.800 5.425 1.00 0.00 H new ATOM 0 HH21 ARG A 31 19.492 8.747 6.689 1.00 0.00 H new ATOM 0 HH22 ARG A 31 19.504 10.508 6.837 1.00 0.00 H new ATOM 576 N GLY A 32 12.081 10.378 5.505 1.00 0.00 N ATOM 577 CA GLY A 32 11.769 11.746 5.869 1.00 0.00 C ATOM 578 C GLY A 32 12.231 12.033 7.291 1.00 0.00 C ATOM 579 O GLY A 32 13.360 12.469 7.503 1.00 0.00 O ATOM 0 H GLY A 32 11.677 9.675 6.124 1.00 0.00 H new ATOM 0 HA2 GLY A 32 12.254 12.433 5.176 1.00 0.00 H new ATOM 0 HA3 GLY A 32 10.695 11.915 5.787 1.00 0.00 H new TER 583 GLY A 32