USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=6 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= -0.69 USER MOD Single : A 5 GLN : amide:sc= -0.191 K(o=-0.19,f=-1.6!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0363 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+ -165:sc= 0.118 (180deg=-0.17) 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 -178:sc= -13.2! (180deg=-13.5!) USER MOD Single : A 23 ASN : amide:sc= -0.598 K(o=-0.6,f=-1.9!) USER MOD Single : A 24 GLN : amide:sc=-0.00801 X(o=-0.008,f=-0.37) USER MOD Single : A 28 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0189) USER MOD Single : A 30 GLN : amide:sc= -4.37! C(o=-4.4!,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -14.069 9.239 5.213 1.00 0.00 N ATOM 2 CA PRO A 1 -15.258 8.729 4.564 1.00 0.00 C ATOM 3 C PRO A 1 -15.279 9.179 3.110 1.00 0.00 C ATOM 4 O PRO A 1 -15.787 10.254 2.798 1.00 0.00 O ATOM 5 CB PRO A 1 -16.421 9.341 5.343 1.00 0.00 C ATOM 6 CG PRO A 1 -15.842 10.668 5.830 1.00 0.00 C ATOM 7 CD PRO A 1 -14.389 10.308 6.133 1.00 0.00 C ATOM 0 H2 PRO A 1 -13.414 9.578 4.509 1.00 0.00 H new ATOM 0 H3 PRO A 1 -13.603 8.484 5.715 1.00 0.00 H new ATOM 0 HA PRO A 1 -15.306 7.640 4.561 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -17.297 9.490 4.712 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -16.730 8.706 6.173 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -15.917 11.446 5.070 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -16.361 11.036 6.715 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -13.731 11.165 5.987 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -14.269 9.987 7.168 1.00 0.00 H new ATOM 15 N PRO A 2 -14.723 8.353 2.221 1.00 0.00 N ATOM 16 CA PRO A 2 -14.651 8.614 0.799 1.00 0.00 C ATOM 17 C PRO A 2 -16.034 8.463 0.182 1.00 0.00 C ATOM 18 O PRO A 2 -17.038 8.481 0.890 1.00 0.00 O ATOM 19 CB PRO A 2 -13.690 7.559 0.255 1.00 0.00 C ATOM 20 CG PRO A 2 -13.900 6.386 1.212 1.00 0.00 C ATOM 21 CD PRO A 2 -14.117 7.082 2.553 1.00 0.00 C ATOM 0 HA PRO A 2 -14.309 9.623 0.569 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -13.926 7.289 -0.774 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -12.658 7.909 0.264 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -14.760 5.780 0.927 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -13.035 5.723 1.235 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -14.765 6.494 3.203 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -13.175 7.220 3.083 1.00 0.00 H new ATOM 29 N LEU A 3 -16.085 8.315 -1.144 1.00 0.00 N ATOM 30 CA LEU A 3 -17.342 8.163 -1.850 1.00 0.00 C ATOM 31 C LEU A 3 -17.976 6.826 -1.494 1.00 0.00 C ATOM 32 O LEU A 3 -19.167 6.623 -1.715 1.00 0.00 O ATOM 33 CB LEU A 3 -17.096 8.262 -3.353 1.00 0.00 C ATOM 34 CG LEU A 3 -17.484 9.654 -3.841 1.00 0.00 C ATOM 35 CD1 LEU A 3 -18.996 9.829 -3.733 1.00 0.00 C ATOM 36 CD2 LEU A 3 -16.787 10.707 -2.983 1.00 0.00 C ATOM 0 H LEU A 3 -15.261 8.298 -1.745 1.00 0.00 H new ATOM 0 HA LEU A 3 -18.027 8.957 -1.554 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -16.047 8.067 -3.574 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -17.679 7.505 -3.878 1.00 0.00 H new ATOM 0 HG LEU A 3 -17.179 9.772 -4.881 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -19.273 10.824 -4.082 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -19.494 9.078 -4.346 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -19.303 9.710 -2.694 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -17.064 11.702 -3.332 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -17.092 10.589 -1.943 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.707 10.583 -3.061 1.00 0.00 H new ATOM 48 N SER A 4 -17.175 5.913 -0.940 1.00 0.00 N ATOM 49 CA SER A 4 -17.662 4.603 -0.556 1.00 0.00 C ATOM 50 C SER A 4 -17.799 3.721 -1.789 1.00 0.00 C ATOM 51 O SER A 4 -18.605 4.006 -2.673 1.00 0.00 O ATOM 52 CB SER A 4 -19.003 4.749 0.157 1.00 0.00 C ATOM 53 OG SER A 4 -19.027 5.966 0.868 1.00 0.00 O ATOM 0 H SER A 4 -16.184 6.066 -0.750 1.00 0.00 H new ATOM 0 HA SER A 4 -16.953 4.132 0.125 1.00 0.00 H new ATOM 0 HB2 SER A 4 -19.817 4.723 -0.567 1.00 0.00 H new ATOM 0 HB3 SER A 4 -19.157 3.913 0.840 1.00 0.00 H new ATOM 0 HG SER A 4 -19.889 6.061 1.325 1.00 0.00 H new ATOM 59 N GLN A 5 -17.009 2.646 -1.847 1.00 0.00 N ATOM 60 CA GLN A 5 -17.047 1.730 -2.969 1.00 0.00 C ATOM 61 C GLN A 5 -16.094 2.205 -4.056 1.00 0.00 C ATOM 62 O GLN A 5 -15.431 1.395 -4.701 1.00 0.00 O ATOM 63 CB GLN A 5 -18.474 1.640 -3.502 1.00 0.00 C ATOM 64 CG GLN A 5 -18.678 0.292 -4.188 1.00 0.00 C ATOM 65 CD GLN A 5 -19.454 0.456 -5.487 1.00 0.00 C ATOM 66 OE1 GLN A 5 -20.110 1.474 -5.697 1.00 0.00 O ATOM 67 NE2 GLN A 5 -19.379 -0.551 -6.360 1.00 0.00 N ATOM 0 H GLN A 5 -16.336 2.396 -1.123 1.00 0.00 H new ATOM 0 HA GLN A 5 -16.731 0.739 -2.645 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -19.186 1.756 -2.685 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -18.662 2.450 -4.206 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -17.711 -0.166 -4.393 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -19.215 -0.382 -3.521 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -18.821 -1.376 -6.140 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -19.880 -0.495 -7.247 1.00 0.00 H new ATOM 76 N GLU A 6 -16.026 3.523 -4.260 1.00 0.00 N ATOM 77 CA GLU A 6 -15.154 4.095 -5.266 1.00 0.00 C ATOM 78 C GLU A 6 -13.745 3.539 -5.109 1.00 0.00 C ATOM 79 O GLU A 6 -13.134 3.105 -6.082 1.00 0.00 O ATOM 80 CB GLU A 6 -15.154 5.615 -5.132 1.00 0.00 C ATOM 81 CG GLU A 6 -15.131 6.248 -6.520 1.00 0.00 C ATOM 82 CD GLU A 6 -16.518 6.236 -7.145 1.00 0.00 C ATOM 83 OE1 GLU A 6 -17.416 6.865 -6.546 1.00 0.00 O ATOM 84 OE2 GLU A 6 -16.655 5.598 -8.211 1.00 0.00 O ATOM 0 H GLU A 6 -16.570 4.208 -3.736 1.00 0.00 H new ATOM 0 HA GLU A 6 -15.517 3.830 -6.259 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -16.039 5.943 -4.586 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.286 5.940 -4.558 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -14.768 7.273 -6.450 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -14.435 5.706 -7.160 1.00 0.00 H new ATOM 91 N THR A 7 -13.230 3.553 -3.877 1.00 0.00 N ATOM 92 CA THR A 7 -11.899 3.050 -3.603 1.00 0.00 C ATOM 93 C THR A 7 -11.974 1.591 -3.176 1.00 0.00 C ATOM 94 O THR A 7 -12.006 0.696 -4.017 1.00 0.00 O ATOM 95 CB THR A 7 -11.250 3.900 -2.514 1.00 0.00 C ATOM 96 OG1 THR A 7 -12.059 5.024 -2.250 1.00 0.00 O ATOM 97 CG2 THR A 7 -9.873 4.363 -2.983 1.00 0.00 C ATOM 0 H THR A 7 -13.722 3.910 -3.058 1.00 0.00 H new ATOM 0 HA THR A 7 -11.291 3.111 -4.505 1.00 0.00 H new ATOM 0 HB THR A 7 -11.144 3.307 -1.605 1.00 0.00 H new ATOM 0 HG1 THR A 7 -11.643 5.569 -1.550 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.409 4.970 -2.206 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.247 3.494 -3.187 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.978 4.956 -3.892 1.00 0.00 H new ATOM 105 N PHE A 8 -12.002 1.354 -1.862 1.00 0.00 N ATOM 106 CA PHE A 8 -12.074 0.007 -1.332 1.00 0.00 C ATOM 107 C PHE A 8 -11.851 -1.001 -2.451 1.00 0.00 C ATOM 108 O PHE A 8 -10.870 -1.741 -2.436 1.00 0.00 O ATOM 109 CB PHE A 8 -13.433 -0.207 -0.673 1.00 0.00 C ATOM 110 CG PHE A 8 -13.938 1.003 0.075 1.00 0.00 C ATOM 111 CD1 PHE A 8 -14.014 2.243 -0.570 1.00 0.00 C ATOM 112 CD2 PHE A 8 -14.327 0.886 1.415 1.00 0.00 C ATOM 113 CE1 PHE A 8 -14.480 3.366 0.124 1.00 0.00 C ATOM 114 CE2 PHE A 8 -14.793 2.009 2.109 1.00 0.00 C ATOM 115 CZ PHE A 8 -14.869 3.249 1.463 1.00 0.00 C ATOM 0 H PHE A 8 -11.975 2.085 -1.151 1.00 0.00 H new ATOM 0 HA PHE A 8 -11.295 -0.135 -0.583 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -14.160 -0.480 -1.438 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -13.365 -1.048 0.017 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -13.713 2.333 -1.603 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -14.268 -0.070 1.913 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -14.539 4.322 -0.374 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -15.094 1.919 3.142 1.00 0.00 H new ATOM 0 HZ PHE A 8 -15.228 4.115 1.998 1.00 0.00 H new ATOM 125 N SER A 9 -12.765 -1.028 -3.423 1.00 0.00 N ATOM 126 CA SER A 9 -12.663 -1.942 -4.543 1.00 0.00 C ATOM 127 C SER A 9 -11.198 -2.178 -4.885 1.00 0.00 C ATOM 128 O SER A 9 -10.719 -3.308 -4.828 1.00 0.00 O ATOM 129 CB SER A 9 -13.412 -1.365 -5.740 1.00 0.00 C ATOM 130 OG SER A 9 -13.507 -2.344 -6.751 1.00 0.00 O ATOM 0 H SER A 9 -13.585 -0.421 -3.449 1.00 0.00 H new ATOM 0 HA SER A 9 -13.112 -2.899 -4.278 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.408 -1.041 -5.438 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.892 -0.485 -6.119 1.00 0.00 H new ATOM 0 HG SER A 9 -13.990 -1.975 -7.520 1.00 0.00 H new ATOM 136 N ASP A 10 -10.488 -1.105 -5.242 1.00 0.00 N ATOM 137 CA ASP A 10 -9.084 -1.200 -5.591 1.00 0.00 C ATOM 138 C ASP A 10 -8.232 -0.688 -4.439 1.00 0.00 C ATOM 139 O ASP A 10 -7.043 -0.990 -4.363 1.00 0.00 O ATOM 140 CB ASP A 10 -8.821 -0.394 -6.860 1.00 0.00 C ATOM 141 CG ASP A 10 -9.121 1.082 -6.638 1.00 0.00 C ATOM 142 OD1 ASP A 10 -10.314 1.440 -6.735 1.00 0.00 O ATOM 143 OD2 ASP A 10 -8.150 1.825 -6.375 1.00 0.00 O ATOM 0 H ASP A 10 -10.871 -0.161 -5.294 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.820 -2.241 -5.777 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.781 -0.516 -7.164 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.438 -0.776 -7.673 1.00 0.00 H new ATOM 148 N LEU A 11 -8.842 0.091 -3.542 1.00 0.00 N ATOM 149 CA LEU A 11 -8.137 0.640 -2.401 1.00 0.00 C ATOM 150 C LEU A 11 -7.723 -0.482 -1.460 1.00 0.00 C ATOM 151 O LEU A 11 -6.541 -0.804 -1.357 1.00 0.00 O ATOM 152 CB LEU A 11 -9.036 1.643 -1.683 1.00 0.00 C ATOM 153 CG LEU A 11 -8.176 2.728 -1.042 1.00 0.00 C ATOM 154 CD1 LEU A 11 -8.930 3.349 0.130 1.00 0.00 C ATOM 155 CD2 LEU A 11 -6.872 2.115 -0.541 1.00 0.00 C ATOM 0 H LEU A 11 -9.827 0.351 -3.592 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.237 1.154 -2.739 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.737 2.089 -2.388 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -9.629 1.136 -0.921 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.954 3.499 -1.780 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.316 4.124 0.588 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.861 3.788 -0.228 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.153 2.579 0.869 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.258 2.890 -0.083 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.092 1.344 0.197 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.333 1.672 -1.378 1.00 0.00 H new ATOM 167 N TRP A 12 -8.699 -1.080 -0.773 1.00 0.00 N ATOM 168 CA TRP A 12 -8.427 -2.162 0.151 1.00 0.00 C ATOM 169 C TRP A 12 -7.547 -3.207 -0.519 1.00 0.00 C ATOM 170 O TRP A 12 -6.667 -3.782 0.118 1.00 0.00 O ATOM 171 CB TRP A 12 -9.745 -2.779 0.612 1.00 0.00 C ATOM 172 CG TRP A 12 -9.962 -4.194 0.179 1.00 0.00 C ATOM 173 CD1 TRP A 12 -10.953 -4.616 -0.637 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.192 -5.386 0.521 1.00 0.00 C ATOM 175 NE1 TRP A 12 -10.850 -5.979 -0.821 1.00 0.00 N ATOM 176 CE2 TRP A 12 -9.779 -6.506 -0.127 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.058 -5.636 1.315 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -9.271 -7.801 0.002 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -7.540 -6.932 1.451 1.00 0.00 C ATOM 180 CH2 TRP A 12 -8.142 -8.014 0.799 1.00 0.00 C ATOM 0 H TRP A 12 -9.684 -0.826 -0.846 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.897 -1.776 1.022 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.789 -2.736 1.700 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -10.566 -2.169 0.236 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.709 -3.983 -1.077 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -11.486 -6.529 -1.398 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.578 -4.816 1.829 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -9.744 -8.627 -0.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -6.667 -7.097 2.065 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -7.737 -9.009 0.911 1.00 0.00 H new ATOM 191 N LYS A 13 -7.786 -3.453 -1.809 1.00 0.00 N ATOM 192 CA LYS A 13 -7.016 -4.426 -2.557 1.00 0.00 C ATOM 193 C LYS A 13 -5.600 -3.909 -2.774 1.00 0.00 C ATOM 194 O LYS A 13 -4.650 -4.687 -2.801 1.00 0.00 O ATOM 195 CB LYS A 13 -7.702 -4.700 -3.892 1.00 0.00 C ATOM 196 CG LYS A 13 -7.715 -6.202 -4.157 1.00 0.00 C ATOM 197 CD LYS A 13 -6.375 -6.627 -4.752 1.00 0.00 C ATOM 198 CE LYS A 13 -6.451 -6.561 -6.275 1.00 0.00 C ATOM 199 NZ LYS A 13 -5.266 -7.180 -6.889 1.00 0.00 N ATOM 0 H LYS A 13 -8.512 -2.985 -2.352 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.958 -5.358 -1.995 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.721 -4.314 -3.876 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.178 -4.182 -4.696 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.901 -6.744 -3.230 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.525 -6.454 -4.842 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.580 -5.976 -4.388 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.128 -7.640 -4.433 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.351 -7.069 -6.620 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.529 -5.522 -6.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.342 -7.122 -7.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.411 -6.678 -6.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.207 -8.178 -6.601 1.00 0.00 H new ATOM 213 N LEU A 14 -5.463 -2.590 -2.930 1.00 0.00 N ATOM 214 CA LEU A 14 -4.167 -1.976 -3.144 1.00 0.00 C ATOM 215 C LEU A 14 -3.261 -2.254 -1.954 1.00 0.00 C ATOM 216 O LEU A 14 -2.111 -2.653 -2.126 1.00 0.00 O ATOM 217 CB LEU A 14 -4.345 -0.474 -3.350 1.00 0.00 C ATOM 218 CG LEU A 14 -4.073 -0.126 -4.810 1.00 0.00 C ATOM 219 CD1 LEU A 14 -2.601 0.240 -4.981 1.00 0.00 C ATOM 220 CD2 LEU A 14 -4.405 -1.327 -5.691 1.00 0.00 C ATOM 0 H LEU A 14 -6.242 -1.932 -2.911 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.702 -2.399 -4.035 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.357 -0.176 -3.076 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.664 0.076 -2.701 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.694 0.721 -5.102 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.407 0.489 -6.024 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.364 1.099 -4.353 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.979 -0.606 -4.688 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.211 -1.078 -6.734 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.785 -2.175 -5.399 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.457 -1.587 -5.570 1.00 0.00 H new ATOM 232 N LEU A 15 -3.782 -2.042 -0.743 1.00 0.00 N ATOM 233 CA LEU A 15 -3.020 -2.270 0.469 1.00 0.00 C ATOM 234 C LEU A 15 -2.731 -3.756 0.625 1.00 0.00 C ATOM 235 O LEU A 15 -1.934 -4.150 1.474 1.00 0.00 O ATOM 236 CB LEU A 15 -3.802 -1.743 1.668 1.00 0.00 C ATOM 237 CG LEU A 15 -3.315 -0.339 2.015 1.00 0.00 C ATOM 238 CD1 LEU A 15 -3.234 0.501 0.744 1.00 0.00 C ATOM 239 CD2 LEU A 15 -4.290 0.310 2.993 1.00 0.00 C ATOM 0 H LEU A 15 -4.734 -1.711 -0.584 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.070 -1.739 0.410 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.868 -1.724 1.441 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.670 -2.407 2.522 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.328 -0.400 2.473 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.886 1.504 0.992 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.537 0.038 0.045 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.221 0.563 0.285 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.943 1.313 3.241 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.278 0.371 2.536 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.347 -0.289 3.902 1.00 0.00 H new ATOM 251 N LYS A 16 -3.381 -4.583 -0.198 1.00 0.00 N ATOM 252 CA LYS A 16 -3.190 -6.018 -0.146 1.00 0.00 C ATOM 253 C LYS A 16 -1.852 -6.385 -0.770 1.00 0.00 C ATOM 254 O LYS A 16 -1.590 -7.555 -1.041 1.00 0.00 O ATOM 255 CB LYS A 16 -4.336 -6.710 -0.879 1.00 0.00 C ATOM 256 CG LYS A 16 -4.816 -7.904 -0.059 1.00 0.00 C ATOM 257 CD LYS A 16 -5.608 -8.852 -0.955 1.00 0.00 C ATOM 258 CE LYS A 16 -5.838 -10.171 -0.223 1.00 0.00 C ATOM 259 NZ LYS A 16 -7.149 -10.743 -0.566 1.00 0.00 N ATOM 0 H LYS A 16 -4.045 -4.273 -0.908 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.186 -6.350 0.892 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.156 -6.010 -1.037 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.005 -7.041 -1.864 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.964 -8.426 0.377 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.439 -7.564 0.768 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.564 -8.402 -1.224 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.066 -9.029 -1.884 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.050 -10.878 -0.483 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.778 -10.009 0.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.393 -11.488 0.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.872 -9.996 -0.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.111 -11.150 -1.522 1.00 0.00 H new ATOM 273 N LYS A 17 -1.002 -5.381 -1.000 1.00 0.00 N ATOM 274 CA LYS A 17 0.302 -5.604 -1.590 1.00 0.00 C ATOM 275 C LYS A 17 1.164 -4.360 -1.427 1.00 0.00 C ATOM 276 O LYS A 17 2.367 -4.461 -1.197 1.00 0.00 O ATOM 277 CB LYS A 17 0.138 -5.957 -3.065 1.00 0.00 C ATOM 278 CG LYS A 17 1.210 -5.242 -3.882 1.00 0.00 C ATOM 279 CD LYS A 17 0.952 -3.738 -3.856 1.00 0.00 C ATOM 280 CE LYS A 17 0.991 -3.190 -5.279 1.00 0.00 C ATOM 281 NZ LYS A 17 -0.301 -3.385 -5.956 1.00 0.00 N ATOM 0 H LYS A 17 -1.203 -4.405 -0.782 1.00 0.00 H new ATOM 0 HA LYS A 17 0.796 -6.433 -1.083 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.219 -7.035 -3.203 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.853 -5.665 -3.412 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.198 -5.459 -3.475 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.202 -5.605 -4.910 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.018 -3.532 -3.402 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.703 -3.240 -3.243 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.237 -2.128 -5.257 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.780 -3.688 -5.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.248 -3.004 -6.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.522 -4.400 -5.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.048 -2.889 -5.429 1.00 0.00 H new ATOM 295 N TRP A 18 0.546 -3.183 -1.545 1.00 0.00 N ATOM 296 CA TRP A 18 1.261 -1.930 -1.408 1.00 0.00 C ATOM 297 C TRP A 18 1.585 -1.675 0.057 1.00 0.00 C ATOM 298 O TRP A 18 2.640 -1.133 0.378 1.00 0.00 O ATOM 299 CB TRP A 18 0.415 -0.797 -1.980 1.00 0.00 C ATOM 300 CG TRP A 18 1.190 0.297 -2.642 1.00 0.00 C ATOM 301 CD1 TRP A 18 1.236 0.526 -3.972 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.037 1.318 -2.032 1.00 0.00 C ATOM 303 NE1 TRP A 18 2.047 1.612 -4.226 1.00 0.00 N ATOM 304 CE2 TRP A 18 2.569 2.140 -3.062 1.00 0.00 C ATOM 305 CE3 TRP A 18 2.411 1.634 -0.713 1.00 0.00 C ATOM 306 CZ2 TRP A 18 3.423 3.215 -2.801 1.00 0.00 C ATOM 307 CZ3 TRP A 18 3.267 2.711 -0.440 1.00 0.00 C ATOM 308 CH2 TRP A 18 3.774 3.501 -1.479 1.00 0.00 C ATOM 0 H TRP A 18 -0.451 -3.080 -1.736 1.00 0.00 H new ATOM 0 HA TRP A 18 2.199 -1.981 -1.962 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.285 -1.215 -2.704 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -0.179 -0.365 -1.175 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.717 -0.053 -4.722 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.238 1.980 -5.158 1.00 0.00 H new ATOM 0 HE3 TRP A 18 2.032 1.037 0.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 3.807 3.817 -3.611 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 3.538 2.933 0.582 1.00 0.00 H new ATOM 0 HH2 TRP A 18 4.433 4.328 -1.260 1.00 0.00 H new ATOM 319 N LYS A 19 0.672 -2.069 0.948 1.00 0.00 N ATOM 320 CA LYS A 19 0.865 -1.882 2.372 1.00 0.00 C ATOM 321 C LYS A 19 2.022 -2.743 2.856 1.00 0.00 C ATOM 322 O LYS A 19 2.731 -2.369 3.788 1.00 0.00 O ATOM 323 CB LYS A 19 -0.422 -2.241 3.111 1.00 0.00 C ATOM 324 CG LYS A 19 -0.594 -1.315 4.311 1.00 0.00 C ATOM 325 CD LYS A 19 0.027 -1.962 5.546 1.00 0.00 C ATOM 326 CE LYS A 19 -0.821 -1.635 6.772 1.00 0.00 C ATOM 327 NZ LYS A 19 -1.313 -2.863 7.416 1.00 0.00 N ATOM 0 H LYS A 19 -0.208 -2.520 0.699 1.00 0.00 H new ATOM 0 HA LYS A 19 1.107 -0.839 2.574 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.277 -2.148 2.441 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.387 -3.279 3.441 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.119 -0.354 4.113 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.652 -1.118 4.483 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.090 -3.042 5.411 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.045 -1.599 5.687 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.230 -1.058 7.484 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.665 -1.011 6.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.887 -2.613 8.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.895 -3.399 6.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.505 -3.446 7.716 1.00 0.00 H new ATOM 341 N MET A 20 2.214 -3.901 2.219 1.00 0.00 N ATOM 342 CA MET A 20 3.282 -4.808 2.590 1.00 0.00 C ATOM 343 C MET A 20 4.602 -4.053 2.658 1.00 0.00 C ATOM 344 O MET A 20 5.266 -4.051 3.692 1.00 0.00 O ATOM 345 CB MET A 20 3.361 -5.942 1.572 1.00 0.00 C ATOM 346 CG MET A 20 4.632 -6.752 1.811 1.00 0.00 C ATOM 347 SD MET A 20 5.601 -7.057 0.312 1.00 0.00 S ATOM 348 CE MET A 20 5.976 -5.346 -0.144 1.00 0.00 C ATOM 0 H MET A 20 1.637 -4.225 1.443 1.00 0.00 H new ATOM 0 HA MET A 20 3.078 -5.232 3.573 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.485 -6.585 1.659 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.360 -5.537 0.560 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.256 -6.226 2.534 1.00 0.00 H new ATOM 0 HG3 MET A 20 4.363 -7.709 2.259 1.00 0.00 H new ATOM 0 HE1 MET A 20 6.543 -5.333 -1.075 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.046 -4.793 -0.278 1.00 0.00 H new ATOM 0 HE3 MET A 20 6.564 -4.880 0.646 1.00 0.00 H new ATOM 358 N ARG A 21 4.980 -3.410 1.551 1.00 0.00 N ATOM 359 CA ARG A 21 6.216 -2.656 1.488 1.00 0.00 C ATOM 360 C ARG A 21 6.069 -1.359 2.271 1.00 0.00 C ATOM 361 O ARG A 21 6.987 -0.952 2.980 1.00 0.00 O ATOM 362 CB ARG A 21 6.564 -2.371 0.030 1.00 0.00 C ATOM 363 CG ARG A 21 5.301 -1.962 -0.723 1.00 0.00 C ATOM 364 CD ARG A 21 5.049 -2.944 -1.864 1.00 0.00 C ATOM 365 NE ARG A 21 4.790 -2.236 -3.118 1.00 0.00 N ATOM 366 CZ ARG A 21 4.688 -2.863 -4.298 1.00 0.00 C ATOM 367 NH1 ARG A 21 4.823 -4.195 -4.363 1.00 0.00 N ATOM 368 NH2 ARG A 21 4.451 -2.159 -5.413 1.00 0.00 N ATOM 0 H ARG A 21 4.439 -3.402 0.686 1.00 0.00 H new ATOM 0 HA ARG A 21 7.024 -3.237 1.933 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.309 -1.577 -0.029 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.004 -3.256 -0.430 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.448 -1.950 -0.044 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.410 -0.951 -1.116 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.913 -3.598 -1.983 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.199 -3.581 -1.619 1.00 0.00 H new ATOM 0 HE ARG A 21 4.682 -1.222 -3.093 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.003 -4.731 -3.514 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.745 -4.672 -5.261 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.348 -1.145 -5.364 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.373 -2.637 -6.311 1.00 0.00 H new ATOM 382 N ARG A 22 4.909 -0.711 2.142 1.00 0.00 N ATOM 383 CA ARG A 22 4.649 0.535 2.835 1.00 0.00 C ATOM 384 C ARG A 22 4.816 0.335 4.335 1.00 0.00 C ATOM 385 O ARG A 22 4.443 1.200 5.124 1.00 0.00 O ATOM 386 CB ARG A 22 3.236 1.012 2.508 1.00 0.00 C ATOM 387 CG ARG A 22 3.008 2.388 3.127 1.00 0.00 C ATOM 388 CD ARG A 22 1.795 2.336 4.051 1.00 0.00 C ATOM 389 NE ARG A 22 1.922 1.252 5.025 1.00 0.00 N ATOM 390 CZ ARG A 22 1.277 1.252 6.199 1.00 0.00 C ATOM 391 NH1 ARG A 22 0.472 2.274 6.522 1.00 0.00 N ATOM 392 NH2 ARG A 22 1.435 0.230 7.051 1.00 0.00 N ATOM 0 H ARG A 22 4.138 -1.037 1.560 1.00 0.00 H new ATOM 0 HA ARG A 22 5.360 1.293 2.508 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.098 1.060 1.428 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.503 0.303 2.892 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.891 2.698 3.686 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.850 3.129 2.344 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.690 3.287 4.572 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.890 2.195 3.461 1.00 0.00 H new ATOM 0 HE ARG A 22 2.528 0.462 4.801 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.350 3.052 5.874 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.019 2.274 7.416 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.047 -0.549 6.806 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.944 0.231 7.945 1.00 0.00 H new ATOM 406 N ASN A 23 5.380 -0.810 4.728 1.00 0.00 N ATOM 407 CA ASN A 23 5.594 -1.114 6.128 1.00 0.00 C ATOM 408 C ASN A 23 6.906 -1.866 6.301 1.00 0.00 C ATOM 409 O ASN A 23 7.161 -2.439 7.358 1.00 0.00 O ATOM 410 CB ASN A 23 4.423 -1.941 6.651 1.00 0.00 C ATOM 411 CG ASN A 23 4.019 -1.488 8.047 1.00 0.00 C ATOM 412 OD1 ASN A 23 4.097 -0.303 8.364 1.00 0.00 O ATOM 413 ND2 ASN A 23 3.585 -2.435 8.882 1.00 0.00 N ATOM 0 H ASN A 23 5.695 -1.538 4.087 1.00 0.00 H new ATOM 0 HA ASN A 23 5.654 -0.188 6.700 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.574 -1.846 5.974 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.698 -2.996 6.672 1.00 0.00 H new ATOM 0 HD21 ASN A 23 3.300 -2.188 9.830 1.00 0.00 H new ATOM 0 HD22 ASN A 23 3.538 -3.406 8.572 1.00 0.00 H new ATOM 420 N GLN A 24 7.739 -1.863 5.258 1.00 0.00 N ATOM 421 CA GLN A 24 9.017 -2.544 5.300 1.00 0.00 C ATOM 422 C GLN A 24 9.859 -2.138 4.099 1.00 0.00 C ATOM 423 O GLN A 24 10.501 -1.090 4.114 1.00 0.00 O ATOM 424 CB GLN A 24 8.788 -4.053 5.314 1.00 0.00 C ATOM 425 CG GLN A 24 8.403 -4.497 6.722 1.00 0.00 C ATOM 426 CD GLN A 24 8.961 -5.880 7.026 1.00 0.00 C ATOM 427 OE1 GLN A 24 9.079 -6.714 6.132 1.00 0.00 O ATOM 428 NE2 GLN A 24 9.302 -6.122 8.294 1.00 0.00 N ATOM 0 H GLN A 24 7.542 -1.392 4.375 1.00 0.00 H new ATOM 0 HA GLN A 24 9.553 -2.262 6.206 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.000 -4.318 4.609 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.691 -4.571 4.992 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.781 -3.780 7.450 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.317 -4.509 6.820 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.185 -5.396 9.001 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.680 -7.033 8.556 1.00 0.00 H new ATOM 437 N PHE A 25 9.855 -2.970 3.055 1.00 0.00 N ATOM 438 CA PHE A 25 10.616 -2.691 1.854 1.00 0.00 C ATOM 439 C PHE A 25 10.584 -1.199 1.557 1.00 0.00 C ATOM 440 O PHE A 25 11.569 -0.637 1.083 1.00 0.00 O ATOM 441 CB PHE A 25 10.035 -3.488 0.689 1.00 0.00 C ATOM 442 CG PHE A 25 10.357 -2.900 -0.664 1.00 0.00 C ATOM 443 CD1 PHE A 25 9.900 -1.619 -0.996 1.00 0.00 C ATOM 444 CD2 PHE A 25 11.110 -3.635 -1.586 1.00 0.00 C ATOM 445 CE1 PHE A 25 10.196 -1.074 -2.251 1.00 0.00 C ATOM 446 CE2 PHE A 25 11.407 -3.090 -2.841 1.00 0.00 C ATOM 447 CZ PHE A 25 10.950 -1.809 -3.173 1.00 0.00 C ATOM 0 H PHE A 25 9.329 -3.843 3.026 1.00 0.00 H new ATOM 0 HA PHE A 25 11.654 -2.989 1.999 1.00 0.00 H new ATOM 0 HB2 PHE A 25 10.415 -4.509 0.732 1.00 0.00 H new ATOM 0 HB3 PHE A 25 8.952 -3.546 0.803 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.319 -1.051 -0.284 1.00 0.00 H new ATOM 0 HD2 PHE A 25 11.462 -4.623 -1.330 1.00 0.00 H new ATOM 0 HE1 PHE A 25 9.843 -0.086 -2.508 1.00 0.00 H new ATOM 0 HE2 PHE A 25 11.988 -3.658 -3.553 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.179 -1.388 -4.141 1.00 0.00 H new ATOM 457 N TRP A 26 9.447 -0.556 1.836 1.00 0.00 N ATOM 458 CA TRP A 26 9.299 0.865 1.598 1.00 0.00 C ATOM 459 C TRP A 26 10.443 1.624 2.255 1.00 0.00 C ATOM 460 O TRP A 26 11.045 2.501 1.639 1.00 0.00 O ATOM 461 CB TRP A 26 7.954 1.334 2.146 1.00 0.00 C ATOM 462 CG TRP A 26 7.954 1.685 3.599 1.00 0.00 C ATOM 463 CD1 TRP A 26 7.522 0.883 4.596 1.00 0.00 C ATOM 464 CD2 TRP A 26 8.399 2.918 4.244 1.00 0.00 C ATOM 465 NE1 TRP A 26 7.668 1.530 5.805 1.00 0.00 N ATOM 466 CE2 TRP A 26 8.205 2.791 5.645 1.00 0.00 C ATOM 467 CE3 TRP A 26 8.947 4.130 3.787 1.00 0.00 C ATOM 468 CZ2 TRP A 26 8.536 3.808 6.545 1.00 0.00 C ATOM 469 CZ3 TRP A 26 9.282 5.157 4.681 1.00 0.00 C ATOM 470 CH2 TRP A 26 9.078 5.000 6.057 1.00 0.00 C ATOM 0 H TRP A 26 8.620 -1.006 2.227 1.00 0.00 H new ATOM 0 HA TRP A 26 9.330 1.062 0.526 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.630 2.205 1.577 1.00 0.00 H new ATOM 0 HB3 TRP A 26 7.216 0.550 1.977 1.00 0.00 H new ATOM 0 HD1 TRP A 26 7.123 -0.112 4.466 1.00 0.00 H new ATOM 0 HE1 TRP A 26 7.411 1.126 6.706 1.00 0.00 H new ATOM 0 HE3 TRP A 26 9.113 4.272 2.729 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 8.375 3.674 7.604 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 9.702 6.078 4.304 1.00 0.00 H new ATOM 0 HH2 TRP A 26 9.338 5.797 6.738 1.00 0.00 H new ATOM 481 N VAL A 27 10.742 1.283 3.511 1.00 0.00 N ATOM 482 CA VAL A 27 11.810 1.931 4.245 1.00 0.00 C ATOM 483 C VAL A 27 12.940 2.298 3.294 1.00 0.00 C ATOM 484 O VAL A 27 13.544 3.360 3.426 1.00 0.00 O ATOM 485 CB VAL A 27 12.310 0.997 5.344 1.00 0.00 C ATOM 486 CG1 VAL A 27 11.126 0.506 6.173 1.00 0.00 C ATOM 487 CG2 VAL A 27 13.018 -0.198 4.712 1.00 0.00 C ATOM 0 H VAL A 27 10.252 0.558 4.035 1.00 0.00 H new ATOM 0 HA VAL A 27 11.438 2.846 4.705 1.00 0.00 H new ATOM 0 HB VAL A 27 13.006 1.534 5.988 1.00 0.00 H new ATOM 0 HG11 VAL A 27 11.483 -0.161 6.958 1.00 0.00 H new ATOM 0 HG12 VAL A 27 10.619 1.359 6.624 1.00 0.00 H new ATOM 0 HG13 VAL A 27 10.429 -0.031 5.530 1.00 0.00 H new ATOM 0 HG21 VAL A 27 13.375 -0.866 5.496 1.00 0.00 H new ATOM 0 HG22 VAL A 27 12.321 -0.735 4.068 1.00 0.00 H new ATOM 0 HG23 VAL A 27 13.864 0.152 4.120 1.00 0.00 H new ATOM 497 N LYS A 28 13.224 1.417 2.332 1.00 0.00 N ATOM 498 CA LYS A 28 14.277 1.654 1.366 1.00 0.00 C ATOM 499 C LYS A 28 13.864 2.766 0.412 1.00 0.00 C ATOM 500 O LYS A 28 14.679 3.613 0.052 1.00 0.00 O ATOM 501 CB LYS A 28 14.566 0.366 0.602 1.00 0.00 C ATOM 502 CG LYS A 28 15.750 -0.352 1.244 1.00 0.00 C ATOM 503 CD LYS A 28 16.861 -0.523 0.213 1.00 0.00 C ATOM 504 CE LYS A 28 17.734 0.729 0.193 1.00 0.00 C ATOM 505 NZ LYS A 28 17.487 1.526 -1.018 1.00 0.00 N ATOM 0 H LYS A 28 12.732 0.532 2.209 1.00 0.00 H new ATOM 0 HA LYS A 28 15.185 1.966 1.883 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.688 -0.279 0.611 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.786 0.591 -0.442 1.00 0.00 H new ATOM 0 HG2 LYS A 28 16.116 0.219 2.097 1.00 0.00 H new ATOM 0 HG3 LYS A 28 15.437 -1.325 1.622 1.00 0.00 H new ATOM 0 HD2 LYS A 28 17.466 -1.397 0.456 1.00 0.00 H new ATOM 0 HD3 LYS A 28 16.432 -0.696 -0.774 1.00 0.00 H new ATOM 0 HE2 LYS A 28 17.530 1.333 1.077 1.00 0.00 H new ATOM 0 HE3 LYS A 28 18.785 0.444 0.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 18.205 2.275 -1.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.539 0.911 -1.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.542 1.957 -0.963 1.00 0.00 H new ATOM 519 N VAL A 29 12.593 2.761 0.003 1.00 0.00 N ATOM 520 CA VAL A 29 12.078 3.766 -0.905 1.00 0.00 C ATOM 521 C VAL A 29 12.394 5.155 -0.369 1.00 0.00 C ATOM 522 O VAL A 29 12.255 6.145 -1.084 1.00 0.00 O ATOM 523 CB VAL A 29 10.573 3.579 -1.069 1.00 0.00 C ATOM 524 CG1 VAL A 29 10.274 2.118 -1.392 1.00 0.00 C ATOM 525 CG2 VAL A 29 9.868 3.967 0.228 1.00 0.00 C ATOM 0 H VAL A 29 11.906 2.065 0.293 1.00 0.00 H new ATOM 0 HA VAL A 29 12.552 3.658 -1.880 1.00 0.00 H new ATOM 0 HB VAL A 29 10.215 4.212 -1.881 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.199 1.984 -1.509 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.777 1.840 -2.318 1.00 0.00 H new ATOM 0 HG13 VAL A 29 10.632 1.485 -0.580 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.792 3.834 0.111 1.00 0.00 H new ATOM 0 HG22 VAL A 29 10.226 3.334 1.040 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.081 5.011 0.460 1.00 0.00 H new ATOM 535 N GLN A 30 12.822 5.226 0.894 1.00 0.00 N ATOM 536 CA GLN A 30 13.154 6.492 1.517 1.00 0.00 C ATOM 537 C GLN A 30 14.658 6.719 1.456 1.00 0.00 C ATOM 538 O GLN A 30 15.116 7.860 1.456 1.00 0.00 O ATOM 539 CB GLN A 30 12.666 6.488 2.963 1.00 0.00 C ATOM 540 CG GLN A 30 13.791 6.012 3.879 1.00 0.00 C ATOM 541 CD GLN A 30 13.233 5.255 5.075 1.00 0.00 C ATOM 542 OE1 GLN A 30 12.027 5.269 5.314 1.00 0.00 O ATOM 543 NE2 GLN A 30 14.114 4.593 5.828 1.00 0.00 N ATOM 0 H GLN A 30 12.944 4.414 1.500 1.00 0.00 H new ATOM 0 HA GLN A 30 12.663 7.305 0.983 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.346 7.489 3.253 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.800 5.834 3.064 1.00 0.00 H new ATOM 0 HG2 GLN A 30 14.472 5.369 3.322 1.00 0.00 H new ATOM 0 HG3 GLN A 30 14.372 6.868 4.224 1.00 0.00 H new ATOM 0 HE21 GLN A 30 15.105 4.612 5.589 1.00 0.00 H new ATOM 0 HE22 GLN A 30 13.796 4.068 6.643 1.00 0.00 H new ATOM 552 N ARG A 31 15.426 5.629 1.402 1.00 0.00 N ATOM 553 CA ARG A 31 16.871 5.713 1.341 1.00 0.00 C ATOM 554 C ARG A 31 17.285 7.059 0.762 1.00 0.00 C ATOM 555 O ARG A 31 18.078 7.779 1.364 1.00 0.00 O ATOM 556 CB ARG A 31 17.411 4.569 0.489 1.00 0.00 C ATOM 557 CG ARG A 31 18.901 4.388 0.765 1.00 0.00 C ATOM 558 CD ARG A 31 19.692 5.448 0.004 1.00 0.00 C ATOM 559 NE ARG A 31 20.920 4.885 -0.558 1.00 0.00 N ATOM 560 CZ ARG A 31 21.882 5.641 -1.104 1.00 0.00 C ATOM 561 NH1 ARG A 31 21.742 6.973 -1.150 1.00 0.00 N ATOM 562 NH2 ARG A 31 22.984 5.066 -1.604 1.00 0.00 N ATOM 0 H ARG A 31 15.061 4.677 1.400 1.00 0.00 H new ATOM 0 HA ARG A 31 17.287 5.628 2.345 1.00 0.00 H new ATOM 0 HB2 ARG A 31 16.874 3.648 0.715 1.00 0.00 H new ATOM 0 HB3 ARG A 31 17.249 4.781 -0.568 1.00 0.00 H new ATOM 0 HG2 ARG A 31 19.096 4.471 1.834 1.00 0.00 H new ATOM 0 HG3 ARG A 31 19.220 3.392 0.459 1.00 0.00 H new ATOM 0 HD2 ARG A 31 19.077 5.860 -0.796 1.00 0.00 H new ATOM 0 HD3 ARG A 31 19.939 6.272 0.673 1.00 0.00 H new ATOM 0 HE ARG A 31 21.049 3.874 -0.533 1.00 0.00 H new ATOM 0 HH11 ARG A 31 20.903 7.411 -0.769 1.00 0.00 H new ATOM 0 HH12 ARG A 31 22.474 7.549 -1.566 1.00 0.00 H new ATOM 0 HH21 ARG A 31 23.091 4.052 -1.569 1.00 0.00 H new ATOM 0 HH22 ARG A 31 23.716 5.642 -2.020 1.00 0.00 H new ATOM 576 N GLY A 32 16.745 7.398 -0.411 1.00 0.00 N ATOM 577 CA GLY A 32 17.063 8.654 -1.061 1.00 0.00 C ATOM 578 C GLY A 32 17.058 8.482 -2.573 1.00 0.00 C ATOM 579 O GLY A 32 16.949 9.459 -3.311 1.00 0.00 O ATOM 0 H GLY A 32 16.085 6.813 -0.924 1.00 0.00 H new ATOM 0 HA2 GLY A 32 16.338 9.415 -0.772 1.00 0.00 H new ATOM 0 HA3 GLY A 32 18.041 9.005 -0.731 1.00 0.00 H new TER 583 GLY A 32