USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 348 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -136:sc= 0.0858 (180deg=0) USER MOD Single : A 3 HIS : no HE2:sc= -0.153 X(o=-0.15,f=-0.087) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.066) USER MOD Single : A 18 ASN : amide:sc= -0.0125 X(o=-0.012,f=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 23 HIS : no HE2:sc= -1.23 K(o=-1.2,f=-3.6!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 122:sc= -0.0629 (180deg=-0.381) USER MOD Single : A 28 THR OG1 : rot -83:sc= 0.602 USER MOD Single : A 29 GLN : amide:sc= -3.64! C(o=-3.6!,f=-4.8!) USER MOD Single : A 32 SER OG : rot 180:sc= 0.0145 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -149:sc= -0.837 (180deg=-2.53!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -22.167 21.860 -6.596 1.00 51.44 N ATOM 2 CA GLY A 1 -21.383 21.997 -5.384 1.00 3.44 C ATOM 3 C GLY A 1 -20.644 20.723 -5.024 1.00 41.33 C ATOM 4 O GLY A 1 -20.593 19.782 -5.818 1.00 64.32 O ATOM 0 H1 GLY A 1 -22.035 22.702 -7.192 1.00 51.44 H new ATOM 0 H2 GLY A 1 -21.857 21.015 -7.116 1.00 51.44 H new ATOM 0 H3 GLY A 1 -23.173 21.765 -6.350 1.00 51.44 H new ATOM 0 HA2 GLY A 1 -20.664 22.807 -5.509 1.00 3.44 H new ATOM 0 HA3 GLY A 1 -22.039 22.278 -4.560 1.00 3.44 H new ATOM 10 N ILE A 2 -20.070 20.692 -3.826 1.00 11.35 N ATOM 11 CA ILE A 2 -19.330 19.524 -3.365 1.00 1.23 C ATOM 12 C ILE A 2 -20.267 18.479 -2.767 1.00 60.23 C ATOM 13 O ILE A 2 -21.179 18.810 -2.008 1.00 21.14 O ATOM 14 CB ILE A 2 -18.270 19.906 -2.315 1.00 44.05 C ATOM 15 CG1 ILE A 2 -17.372 18.709 -2.003 1.00 13.21 C ATOM 16 CG2 ILE A 2 -18.941 20.416 -1.047 1.00 40.42 C ATOM 17 CD1 ILE A 2 -16.322 18.450 -3.062 1.00 23.42 C ATOM 0 H ILE A 2 -20.103 21.462 -3.158 1.00 11.35 H new ATOM 0 HA ILE A 2 -18.830 19.104 -4.238 1.00 1.23 H new ATOM 0 HB ILE A 2 -17.649 20.704 -2.722 1.00 44.05 H new ATOM 0 HG12 ILE A 2 -16.878 18.875 -1.046 1.00 13.21 H new ATOM 0 HG13 ILE A 2 -17.992 17.819 -1.892 1.00 13.21 H new ATOM 0 HG21 ILE A 2 -18.179 20.682 -0.314 1.00 40.42 H new ATOM 0 HG22 ILE A 2 -19.542 21.295 -1.281 1.00 40.42 H new ATOM 0 HG23 ILE A 2 -19.583 19.637 -0.636 1.00 40.42 H new ATOM 0 HD11 ILE A 2 -15.721 17.587 -2.775 1.00 23.42 H new ATOM 0 HD12 ILE A 2 -16.809 18.252 -4.017 1.00 23.42 H new ATOM 0 HD13 ILE A 2 -15.678 19.324 -3.158 1.00 23.42 H new ATOM 29 N HIS A 3 -20.036 17.217 -3.115 1.00 43.05 N ATOM 30 CA HIS A 3 -20.859 16.123 -2.611 1.00 61.33 C ATOM 31 C HIS A 3 -20.039 15.191 -1.725 1.00 11.42 C ATOM 32 O HIS A 3 -20.061 13.972 -1.900 1.00 52.33 O ATOM 33 CB HIS A 3 -21.468 15.338 -3.774 1.00 1.43 C ATOM 34 CG HIS A 3 -20.471 14.949 -4.821 1.00 63.35 C ATOM 35 ND1 HIS A 3 -20.310 15.644 -6.002 1.00 10.01 N ATOM 36 CD2 HIS A 3 -19.578 13.932 -4.860 1.00 60.15 C ATOM 37 CE1 HIS A 3 -19.364 15.069 -6.722 1.00 61.42 C ATOM 38 NE2 HIS A 3 -18.903 14.029 -6.051 1.00 32.10 N ATOM 0 H HIS A 3 -19.287 16.927 -3.743 1.00 43.05 H new ATOM 0 HA HIS A 3 -21.663 16.551 -2.012 1.00 61.33 H new ATOM 0 HB2 HIS A 3 -21.943 14.438 -3.384 1.00 1.43 H new ATOM 0 HB3 HIS A 3 -22.252 15.938 -4.236 1.00 1.43 H new ATOM 0 HD1 HIS A 3 -20.839 16.472 -6.276 1.00 10.01 H new ATOM 0 HD2 HIS A 3 -19.425 13.184 -4.096 1.00 60.15 H new ATOM 0 HE1 HIS A 3 -19.025 15.394 -7.694 1.00 61.42 H new ATOM 46 N LYS A 4 -19.316 15.770 -0.774 1.00 22.52 N ATOM 47 CA LYS A 4 -18.487 14.993 0.140 1.00 54.42 C ATOM 48 C LYS A 4 -17.513 14.106 -0.629 1.00 1.02 C ATOM 49 O LYS A 4 -17.365 12.923 -0.324 1.00 11.44 O ATOM 50 CB LYS A 4 -19.367 14.132 1.050 1.00 62.03 C ATOM 51 CG LYS A 4 -20.423 14.924 1.802 1.00 25.52 C ATOM 52 CD LYS A 4 -21.541 14.027 2.306 1.00 33.14 C ATOM 53 CE LYS A 4 -21.134 13.286 3.570 1.00 4.51 C ATOM 54 NZ LYS A 4 -22.317 12.811 4.340 1.00 40.05 N ATOM 0 H LYS A 4 -19.287 16.777 -0.615 1.00 22.52 H new ATOM 0 HA LYS A 4 -17.912 15.689 0.751 1.00 54.42 H new ATOM 0 HB2 LYS A 4 -19.858 13.367 0.448 1.00 62.03 H new ATOM 0 HB3 LYS A 4 -18.733 13.613 1.769 1.00 62.03 H new ATOM 0 HG2 LYS A 4 -19.961 15.439 2.644 1.00 25.52 H new ATOM 0 HG3 LYS A 4 -20.838 15.691 1.148 1.00 25.52 H new ATOM 0 HD2 LYS A 4 -22.429 14.627 2.505 1.00 33.14 H new ATOM 0 HD3 LYS A 4 -21.809 13.308 1.532 1.00 33.14 H new ATOM 0 HE2 LYS A 4 -20.507 12.434 3.306 1.00 4.51 H new ATOM 0 HE3 LYS A 4 -20.532 13.943 4.198 1.00 4.51 H new ATOM 0 HZ1 LYS A 4 -21.997 12.311 5.194 1.00 40.05 H new ATOM 0 HZ2 LYS A 4 -22.903 13.626 4.614 1.00 40.05 H new ATOM 0 HZ3 LYS A 4 -22.878 12.164 3.750 1.00 40.05 H new ATOM 68 N GLN A 5 -16.851 14.686 -1.624 1.00 55.34 N ATOM 69 CA GLN A 5 -15.890 13.948 -2.435 1.00 54.42 C ATOM 70 C GLN A 5 -14.604 13.693 -1.657 1.00 72.44 C ATOM 71 O GLN A 5 -13.848 14.621 -1.366 1.00 61.13 O ATOM 72 CB GLN A 5 -15.580 14.715 -3.722 1.00 43.45 C ATOM 73 CG GLN A 5 -14.761 13.918 -4.724 1.00 4.43 C ATOM 74 CD GLN A 5 -15.622 13.082 -5.649 1.00 50.34 C ATOM 75 OE1 GLN A 5 -16.320 12.168 -5.209 1.00 41.11 O ATOM 76 NE2 GLN A 5 -15.579 13.392 -6.939 1.00 30.14 N ATOM 0 H GLN A 5 -16.962 15.665 -1.888 1.00 55.34 H new ATOM 0 HA GLN A 5 -16.333 12.986 -2.693 1.00 54.42 H new ATOM 0 HB2 GLN A 5 -16.517 15.017 -4.190 1.00 43.45 H new ATOM 0 HB3 GLN A 5 -15.041 15.628 -3.470 1.00 43.45 H new ATOM 0 HG2 GLN A 5 -14.155 14.602 -5.318 1.00 4.43 H new ATOM 0 HG3 GLN A 5 -14.072 13.266 -4.187 1.00 4.43 H new ATOM 0 HE21 GLN A 5 -14.986 14.158 -7.260 1.00 30.14 H new ATOM 0 HE22 GLN A 5 -16.139 12.865 -7.609 1.00 30.14 H new ATOM 85 N LYS A 6 -14.360 12.431 -1.324 1.00 20.54 N ATOM 86 CA LYS A 6 -13.163 12.054 -0.580 1.00 34.13 C ATOM 87 C LYS A 6 -11.911 12.252 -1.427 1.00 74.24 C ATOM 88 O LYS A 6 -11.978 12.790 -2.532 1.00 71.30 O ATOM 89 CB LYS A 6 -13.259 10.595 -0.127 1.00 32.21 C ATOM 90 CG LYS A 6 -14.505 10.291 0.687 1.00 11.13 C ATOM 91 CD LYS A 6 -14.338 10.709 2.138 1.00 54.32 C ATOM 92 CE LYS A 6 -13.654 9.624 2.955 1.00 41.33 C ATOM 93 NZ LYS A 6 -13.963 9.745 4.407 1.00 45.52 N ATOM 0 H LYS A 6 -14.975 11.651 -1.557 1.00 20.54 H new ATOM 0 HA LYS A 6 -13.092 12.698 0.297 1.00 34.13 H new ATOM 0 HB2 LYS A 6 -13.242 9.949 -1.005 1.00 32.21 H new ATOM 0 HB3 LYS A 6 -12.379 10.349 0.467 1.00 32.21 H new ATOM 0 HG2 LYS A 6 -15.360 10.811 0.254 1.00 11.13 H new ATOM 0 HG3 LYS A 6 -14.722 9.224 0.637 1.00 11.13 H new ATOM 0 HD2 LYS A 6 -13.753 11.627 2.188 1.00 54.32 H new ATOM 0 HD3 LYS A 6 -15.315 10.929 2.569 1.00 54.32 H new ATOM 0 HE2 LYS A 6 -13.972 8.645 2.597 1.00 41.33 H new ATOM 0 HE3 LYS A 6 -12.576 9.683 2.807 1.00 41.33 H new ATOM 0 HZ1 LYS A 6 -13.478 8.988 4.929 1.00 45.52 H new ATOM 0 HZ2 LYS A 6 -13.637 10.669 4.755 1.00 45.52 H new ATOM 0 HZ3 LYS A 6 -14.990 9.663 4.551 1.00 45.52 H new ATOM 107 N GLU A 7 -10.771 11.814 -0.903 1.00 3.31 N ATOM 108 CA GLU A 7 -9.504 11.944 -1.614 1.00 4.54 C ATOM 109 C GLU A 7 -9.190 13.409 -1.901 1.00 24.33 C ATOM 110 O GLU A 7 -8.707 13.752 -2.980 1.00 71.32 O ATOM 111 CB GLU A 7 -9.544 11.153 -2.923 1.00 20.15 C ATOM 112 CG GLU A 7 -8.182 10.648 -3.370 1.00 54.12 C ATOM 113 CD GLU A 7 -8.275 9.666 -4.522 1.00 11.11 C ATOM 114 OE1 GLU A 7 -8.748 8.532 -4.298 1.00 73.22 O ATOM 115 OE2 GLU A 7 -7.873 10.031 -5.646 1.00 74.45 O ATOM 0 H GLU A 7 -10.698 11.366 0.011 1.00 3.31 H new ATOM 0 HA GLU A 7 -8.717 11.539 -0.978 1.00 4.54 H new ATOM 0 HB2 GLU A 7 -10.216 10.303 -2.804 1.00 20.15 H new ATOM 0 HB3 GLU A 7 -9.963 11.784 -3.707 1.00 20.15 H new ATOM 0 HG2 GLU A 7 -7.564 11.495 -3.668 1.00 54.12 H new ATOM 0 HG3 GLU A 7 -7.682 10.169 -2.528 1.00 54.12 H new ATOM 122 N LYS A 8 -9.468 14.270 -0.927 1.00 21.34 N ATOM 123 CA LYS A 8 -9.214 15.699 -1.072 1.00 55.44 C ATOM 124 C LYS A 8 -7.721 15.998 -0.986 1.00 71.43 C ATOM 125 O LYS A 8 -6.917 15.114 -0.692 1.00 54.12 O ATOM 126 CB LYS A 8 -9.966 16.484 0.005 1.00 14.53 C ATOM 127 CG LYS A 8 -9.495 16.182 1.417 1.00 14.35 C ATOM 128 CD LYS A 8 -10.361 16.877 2.454 1.00 3.14 C ATOM 129 CE LYS A 8 -11.700 16.176 2.623 1.00 51.22 C ATOM 130 NZ LYS A 8 -12.477 16.733 3.765 1.00 53.12 N ATOM 0 H LYS A 8 -9.869 14.003 -0.028 1.00 21.34 H new ATOM 0 HA LYS A 8 -9.572 16.008 -2.054 1.00 55.44 H new ATOM 0 HB2 LYS A 8 -9.851 17.551 -0.187 1.00 14.53 H new ATOM 0 HB3 LYS A 8 -11.030 16.260 -0.070 1.00 14.53 H new ATOM 0 HG2 LYS A 8 -9.516 15.105 1.586 1.00 14.35 H new ATOM 0 HG3 LYS A 8 -8.460 16.502 1.533 1.00 14.35 H new ATOM 0 HD2 LYS A 8 -9.838 16.900 3.410 1.00 3.14 H new ATOM 0 HD3 LYS A 8 -10.526 17.912 2.156 1.00 3.14 H new ATOM 0 HE2 LYS A 8 -12.280 16.276 1.706 1.00 51.22 H new ATOM 0 HE3 LYS A 8 -11.535 15.110 2.782 1.00 51.22 H new ATOM 0 HZ1 LYS A 8 -13.383 16.229 3.847 1.00 53.12 H new ATOM 0 HZ2 LYS A 8 -11.934 16.615 4.644 1.00 53.12 H new ATOM 0 HZ3 LYS A 8 -12.657 17.744 3.602 1.00 53.12 H new ATOM 144 N SER A 9 -7.358 17.251 -1.243 1.00 3.30 N ATOM 145 CA SER A 9 -5.961 17.666 -1.196 1.00 52.05 C ATOM 146 C SER A 9 -5.582 18.139 0.204 1.00 32.11 C ATOM 147 O SER A 9 -6.239 19.007 0.778 1.00 11.43 O ATOM 148 CB SER A 9 -5.705 18.784 -2.210 1.00 2.02 C ATOM 149 OG SER A 9 -4.353 18.786 -2.635 1.00 43.53 O ATOM 0 H SER A 9 -8.012 17.996 -1.486 1.00 3.30 H new ATOM 0 HA SER A 9 -5.343 16.805 -1.450 1.00 52.05 H new ATOM 0 HB2 SER A 9 -6.360 18.655 -3.071 1.00 2.02 H new ATOM 0 HB3 SER A 9 -5.951 19.748 -1.764 1.00 2.02 H new ATOM 0 HG SER A 9 -4.215 19.508 -3.283 1.00 43.53 H new ATOM 155 N ARG A 10 -4.516 17.561 0.747 1.00 2.24 N ATOM 156 CA ARG A 10 -4.048 17.920 2.081 1.00 61.03 C ATOM 157 C ARG A 10 -2.583 18.345 2.047 1.00 64.23 C ATOM 158 O ARG A 10 -1.872 18.087 1.074 1.00 44.04 O ATOM 159 CB ARG A 10 -4.226 16.743 3.042 1.00 3.13 C ATOM 160 CG ARG A 10 -3.396 15.525 2.673 1.00 11.40 C ATOM 161 CD ARG A 10 -4.221 14.499 1.911 1.00 40.43 C ATOM 162 NE ARG A 10 -3.530 13.218 1.794 1.00 25.54 N ATOM 163 CZ ARG A 10 -3.431 12.342 2.788 1.00 43.23 C ATOM 164 NH1 ARG A 10 -3.980 12.608 3.966 1.00 31.15 N ATOM 165 NH2 ARG A 10 -2.786 11.197 2.605 1.00 63.41 N ATOM 0 H ARG A 10 -3.960 16.842 0.284 1.00 2.24 H new ATOM 0 HA ARG A 10 -4.645 18.761 2.433 1.00 61.03 H new ATOM 0 HB2 ARG A 10 -3.958 17.063 4.049 1.00 3.13 H new ATOM 0 HB3 ARG A 10 -5.279 16.461 3.067 1.00 3.13 H new ATOM 0 HG2 ARG A 10 -2.545 15.833 2.065 1.00 11.40 H new ATOM 0 HG3 ARG A 10 -2.993 15.070 3.578 1.00 11.40 H new ATOM 0 HD2 ARG A 10 -5.174 14.351 2.418 1.00 40.43 H new ATOM 0 HD3 ARG A 10 -4.446 14.882 0.915 1.00 40.43 H new ATOM 0 HE ARG A 10 -3.100 12.983 0.900 1.00 25.54 H new ATOM 0 HH11 ARG A 10 -4.479 13.486 4.110 1.00 31.15 H new ATOM 0 HH12 ARG A 10 -3.903 11.935 4.728 1.00 31.15 H new ATOM 0 HH21 ARG A 10 -2.365 10.988 1.700 1.00 63.41 H new ATOM 0 HH22 ARG A 10 -2.711 10.526 3.370 1.00 63.41 H new ATOM 179 N LEU A 11 -2.136 18.998 3.115 1.00 52.21 N ATOM 180 CA LEU A 11 -0.757 19.459 3.208 1.00 32.54 C ATOM 181 C LEU A 11 0.217 18.286 3.133 1.00 41.14 C ATOM 182 O LEU A 11 -0.184 17.128 3.243 1.00 22.31 O ATOM 183 CB LEU A 11 -0.543 20.231 4.511 1.00 33.25 C ATOM 184 CG LEU A 11 -0.931 21.710 4.487 1.00 41.42 C ATOM 185 CD1 LEU A 11 -2.362 21.894 4.970 1.00 33.14 C ATOM 186 CD2 LEU A 11 0.030 22.528 5.336 1.00 24.23 C ATOM 0 H LEU A 11 -2.710 19.220 3.928 1.00 52.21 H new ATOM 0 HA LEU A 11 -0.565 20.122 2.364 1.00 32.54 H new ATOM 0 HB2 LEU A 11 -1.113 19.739 5.299 1.00 33.25 H new ATOM 0 HB3 LEU A 11 0.509 20.157 4.785 1.00 33.25 H new ATOM 0 HG LEU A 11 -0.868 22.066 3.459 1.00 41.42 H new ATOM 0 HD11 LEU A 11 -2.621 22.953 4.946 1.00 33.14 H new ATOM 0 HD12 LEU A 11 -3.039 21.340 4.320 1.00 33.14 H new ATOM 0 HD13 LEU A 11 -2.452 21.521 5.990 1.00 33.14 H new ATOM 0 HD21 LEU A 11 -0.262 23.578 5.307 1.00 24.23 H new ATOM 0 HD22 LEU A 11 -0.000 22.171 6.366 1.00 24.23 H new ATOM 0 HD23 LEU A 11 1.042 22.422 4.945 1.00 24.23 H new ATOM 198 N GLN A 12 1.495 18.596 2.946 1.00 22.24 N ATOM 199 CA GLN A 12 2.525 17.567 2.858 1.00 53.14 C ATOM 200 C GLN A 12 2.389 16.563 3.998 1.00 75.31 C ATOM 201 O GLN A 12 2.661 15.375 3.827 1.00 35.25 O ATOM 202 CB GLN A 12 3.916 18.204 2.887 1.00 72.33 C ATOM 203 CG GLN A 12 4.153 19.095 4.095 1.00 42.15 C ATOM 204 CD GLN A 12 5.444 19.882 3.995 1.00 22.40 C ATOM 205 OE1 GLN A 12 5.684 20.583 3.012 1.00 52.22 O ATOM 206 NE2 GLN A 12 6.286 19.771 5.017 1.00 52.45 N ATOM 0 H GLN A 12 1.843 19.550 2.852 1.00 22.24 H new ATOM 0 HA GLN A 12 2.395 17.038 1.914 1.00 53.14 H new ATOM 0 HB2 GLN A 12 4.668 17.415 2.875 1.00 72.33 H new ATOM 0 HB3 GLN A 12 4.056 18.792 1.980 1.00 72.33 H new ATOM 0 HG2 GLN A 12 3.317 19.787 4.201 1.00 42.15 H new ATOM 0 HG3 GLN A 12 4.175 18.481 4.996 1.00 42.15 H new ATOM 0 HE21 GLN A 12 6.047 19.179 5.812 1.00 52.45 H new ATOM 0 HE22 GLN A 12 7.171 20.278 5.006 1.00 52.45 H new ATOM 215 N GLY A 13 1.967 17.048 5.161 1.00 41.24 N ATOM 216 CA GLY A 13 1.803 16.179 6.312 1.00 61.21 C ATOM 217 C GLY A 13 1.032 14.916 5.979 1.00 23.25 C ATOM 218 O GLY A 13 1.275 13.860 6.564 1.00 64.43 O ATOM 0 H GLY A 13 1.736 18.027 5.327 1.00 41.24 H new ATOM 0 HA2 GLY A 13 2.784 15.910 6.703 1.00 61.21 H new ATOM 0 HA3 GLY A 13 1.283 16.721 7.102 1.00 61.21 H new ATOM 222 N GLY A 14 0.098 15.025 5.040 1.00 14.01 N ATOM 223 CA GLY A 14 -0.697 13.876 4.648 1.00 41.43 C ATOM 224 C GLY A 14 0.150 12.647 4.381 1.00 44.43 C ATOM 225 O GLY A 14 -0.282 11.521 4.629 1.00 21.20 O ATOM 0 H GLY A 14 -0.123 15.888 4.544 1.00 14.01 H new ATOM 0 HA2 GLY A 14 -1.418 13.652 5.434 1.00 41.43 H new ATOM 0 HA3 GLY A 14 -1.267 14.122 3.752 1.00 41.43 H new ATOM 229 N VAL A 15 1.359 12.863 3.873 1.00 20.10 N ATOM 230 CA VAL A 15 2.268 11.764 3.571 1.00 23.02 C ATOM 231 C VAL A 15 2.362 10.791 4.741 1.00 42.12 C ATOM 232 O VAL A 15 2.518 9.584 4.549 1.00 62.42 O ATOM 233 CB VAL A 15 3.680 12.280 3.234 1.00 64.35 C ATOM 234 CG1 VAL A 15 3.643 13.164 1.996 1.00 64.24 C ATOM 235 CG2 VAL A 15 4.269 13.032 4.418 1.00 61.41 C ATOM 0 H VAL A 15 1.732 13.789 3.662 1.00 20.10 H new ATOM 0 HA VAL A 15 1.861 11.246 2.703 1.00 23.02 H new ATOM 0 HB VAL A 15 4.320 11.424 3.022 1.00 64.35 H new ATOM 0 HG11 VAL A 15 4.649 13.520 1.773 1.00 64.24 H new ATOM 0 HG12 VAL A 15 3.265 12.590 1.150 1.00 64.24 H new ATOM 0 HG13 VAL A 15 2.989 14.017 2.177 1.00 64.24 H new ATOM 0 HG21 VAL A 15 5.267 13.389 4.162 1.00 61.41 H new ATOM 0 HG22 VAL A 15 3.631 13.881 4.663 1.00 61.41 H new ATOM 0 HG23 VAL A 15 4.332 12.365 5.278 1.00 61.41 H new ATOM 245 N LEU A 16 2.264 11.323 5.955 1.00 3.00 N ATOM 246 CA LEU A 16 2.337 10.501 7.158 1.00 52.34 C ATOM 247 C LEU A 16 1.420 9.289 7.046 1.00 51.53 C ATOM 248 O LEU A 16 1.865 8.146 7.160 1.00 72.14 O ATOM 249 CB LEU A 16 1.959 11.328 8.388 1.00 71.44 C ATOM 250 CG LEU A 16 2.179 10.656 9.743 1.00 13.52 C ATOM 251 CD1 LEU A 16 3.656 10.650 10.103 1.00 3.54 C ATOM 252 CD2 LEU A 16 1.367 11.354 10.824 1.00 71.42 C ATOM 0 H LEU A 16 2.134 12.319 6.132 1.00 3.00 H new ATOM 0 HA LEU A 16 3.363 10.149 7.265 1.00 52.34 H new ATOM 0 HB2 LEU A 16 2.532 12.255 8.368 1.00 71.44 H new ATOM 0 HB3 LEU A 16 0.907 11.602 8.307 1.00 71.44 H new ATOM 0 HG LEU A 16 1.839 9.623 9.673 1.00 13.52 H new ATOM 0 HD11 LEU A 16 3.793 10.168 11.071 1.00 3.54 H new ATOM 0 HD12 LEU A 16 4.214 10.103 9.343 1.00 3.54 H new ATOM 0 HD13 LEU A 16 4.022 11.675 10.154 1.00 3.54 H new ATOM 0 HD21 LEU A 16 1.537 10.861 11.781 1.00 71.42 H new ATOM 0 HD22 LEU A 16 1.674 12.397 10.893 1.00 71.42 H new ATOM 0 HD23 LEU A 16 0.308 11.304 10.573 1.00 71.42 H new ATOM 264 N VAL A 17 0.134 9.543 6.819 1.00 63.43 N ATOM 265 CA VAL A 17 -0.846 8.474 6.688 1.00 13.53 C ATOM 266 C VAL A 17 -0.363 7.401 5.716 1.00 43.02 C ATOM 267 O VAL A 17 -0.505 6.207 5.974 1.00 74.33 O ATOM 268 CB VAL A 17 -2.206 9.012 6.204 1.00 63.43 C ATOM 269 CG1 VAL A 17 -3.185 7.871 5.981 1.00 53.31 C ATOM 270 CG2 VAL A 17 -2.763 10.018 7.201 1.00 55.13 C ATOM 0 H VAL A 17 -0.252 10.482 6.722 1.00 63.43 H new ATOM 0 HA VAL A 17 -0.969 8.036 7.679 1.00 13.53 H new ATOM 0 HB VAL A 17 -2.059 9.520 5.251 1.00 63.43 H new ATOM 0 HG11 VAL A 17 -4.139 8.272 5.639 1.00 53.31 H new ATOM 0 HG12 VAL A 17 -2.786 7.192 5.228 1.00 53.31 H new ATOM 0 HG13 VAL A 17 -3.332 7.330 6.916 1.00 53.31 H new ATOM 0 HG21 VAL A 17 -3.724 10.389 6.845 1.00 55.13 H new ATOM 0 HG22 VAL A 17 -2.896 9.535 8.169 1.00 55.13 H new ATOM 0 HG23 VAL A 17 -2.068 10.851 7.304 1.00 55.13 H new ATOM 280 N ASN A 18 0.209 7.838 4.599 1.00 24.23 N ATOM 281 CA ASN A 18 0.714 6.916 3.589 1.00 60.23 C ATOM 282 C ASN A 18 1.572 5.827 4.226 1.00 60.00 C ATOM 283 O ASN A 18 1.620 4.697 3.741 1.00 53.04 O ATOM 284 CB ASN A 18 1.529 7.674 2.539 1.00 35.25 C ATOM 285 CG ASN A 18 1.065 7.382 1.125 1.00 12.02 C ATOM 286 OD1 ASN A 18 1.796 6.793 0.329 1.00 71.54 O ATOM 287 ND2 ASN A 18 -0.157 7.794 0.807 1.00 14.42 N ATOM 0 H ASN A 18 0.334 8.824 4.371 1.00 24.23 H new ATOM 0 HA ASN A 18 -0.141 6.443 3.105 1.00 60.23 H new ATOM 0 HB2 ASN A 18 1.455 8.745 2.729 1.00 35.25 H new ATOM 0 HB3 ASN A 18 2.581 7.405 2.636 1.00 35.25 H new ATOM 0 HD21 ASN A 18 -0.524 7.626 -0.130 1.00 14.42 H new ATOM 0 HD22 ASN A 18 -0.728 8.279 1.499 1.00 14.42 H new ATOM 294 N GLU A 19 2.248 6.176 5.316 1.00 3.20 N ATOM 295 CA GLU A 19 3.103 5.227 6.019 1.00 23.45 C ATOM 296 C GLU A 19 2.374 3.909 6.259 1.00 55.13 C ATOM 297 O GLU A 19 2.992 2.844 6.302 1.00 61.42 O ATOM 298 CB GLU A 19 3.566 5.816 7.354 1.00 41.10 C ATOM 299 CG GLU A 19 2.548 5.664 8.471 1.00 20.13 C ATOM 300 CD GLU A 19 2.702 6.721 9.548 1.00 52.42 C ATOM 301 OE1 GLU A 19 3.787 7.332 9.629 1.00 33.45 O ATOM 302 OE2 GLU A 19 1.736 6.938 10.310 1.00 13.12 O ATOM 0 H GLU A 19 2.220 7.107 5.731 1.00 3.20 H new ATOM 0 HA GLU A 19 3.974 5.031 5.393 1.00 23.45 H new ATOM 0 HB2 GLU A 19 4.496 5.331 7.653 1.00 41.10 H new ATOM 0 HB3 GLU A 19 3.788 6.874 7.217 1.00 41.10 H new ATOM 0 HG2 GLU A 19 1.543 5.721 8.052 1.00 20.13 H new ATOM 0 HG3 GLU A 19 2.651 4.676 8.919 1.00 20.13 H new ATOM 309 N ILE A 20 1.057 3.988 6.412 1.00 3.04 N ATOM 310 CA ILE A 20 0.243 2.802 6.647 1.00 73.01 C ATOM 311 C ILE A 20 0.585 1.696 5.654 1.00 31.15 C ATOM 312 O ILE A 20 0.713 0.529 6.029 1.00 55.53 O ATOM 313 CB ILE A 20 -1.261 3.122 6.543 1.00 33.35 C ATOM 314 CG1 ILE A 20 -2.091 1.873 6.846 1.00 11.31 C ATOM 315 CG2 ILE A 20 -1.592 3.663 5.161 1.00 53.54 C ATOM 316 CD1 ILE A 20 -2.796 1.926 8.184 1.00 41.04 C ATOM 0 H ILE A 20 0.531 4.861 6.377 1.00 3.04 H new ATOM 0 HA ILE A 20 0.465 2.462 7.658 1.00 73.01 H new ATOM 0 HB ILE A 20 -1.508 3.887 7.279 1.00 33.35 H new ATOM 0 HG12 ILE A 20 -2.833 1.740 6.059 1.00 11.31 H new ATOM 0 HG13 ILE A 20 -1.440 0.999 6.822 1.00 11.31 H new ATOM 0 HG21 ILE A 20 -2.658 3.884 5.103 1.00 53.54 H new ATOM 0 HG22 ILE A 20 -1.022 4.574 4.981 1.00 53.54 H new ATOM 0 HG23 ILE A 20 -1.334 2.919 4.408 1.00 53.54 H new ATOM 0 HD11 ILE A 20 -3.365 1.008 8.332 1.00 41.04 H new ATOM 0 HD12 ILE A 20 -2.058 2.028 8.980 1.00 41.04 H new ATOM 0 HD13 ILE A 20 -3.473 2.780 8.205 1.00 41.04 H new ATOM 328 N LEU A 21 0.735 2.070 4.388 1.00 10.44 N ATOM 329 CA LEU A 21 1.065 1.110 3.341 1.00 1.34 C ATOM 330 C LEU A 21 2.252 0.244 3.751 1.00 33.24 C ATOM 331 O LEU A 21 2.212 -0.979 3.628 1.00 12.33 O ATOM 332 CB LEU A 21 1.379 1.840 2.034 1.00 34.05 C ATOM 333 CG LEU A 21 0.315 2.820 1.540 1.00 3.15 C ATOM 334 CD1 LEU A 21 0.573 3.203 0.091 1.00 53.12 C ATOM 335 CD2 LEU A 21 -1.076 2.221 1.696 1.00 20.22 C ATOM 0 H LEU A 21 0.633 3.031 4.062 1.00 10.44 H new ATOM 0 HA LEU A 21 0.201 0.462 3.190 1.00 1.34 H new ATOM 0 HB2 LEU A 21 2.315 2.385 2.161 1.00 34.05 H new ATOM 0 HB3 LEU A 21 1.547 1.095 1.256 1.00 34.05 H new ATOM 0 HG LEU A 21 0.370 3.723 2.148 1.00 3.15 H new ATOM 0 HD11 LEU A 21 -0.195 3.901 -0.243 1.00 53.12 H new ATOM 0 HD12 LEU A 21 1.553 3.674 0.008 1.00 53.12 H new ATOM 0 HD13 LEU A 21 0.546 2.309 -0.532 1.00 53.12 H new ATOM 0 HD21 LEU A 21 -1.821 2.933 1.339 1.00 20.22 H new ATOM 0 HD22 LEU A 21 -1.144 1.302 1.114 1.00 20.22 H new ATOM 0 HD23 LEU A 21 -1.261 1.999 2.747 1.00 20.22 H new ATOM 347 N ASN A 22 3.307 0.887 4.241 1.00 40.55 N ATOM 348 CA ASN A 22 4.505 0.175 4.672 1.00 55.24 C ATOM 349 C ASN A 22 4.146 -0.988 5.591 1.00 44.32 C ATOM 350 O ASN A 22 4.364 -2.151 5.253 1.00 10.32 O ATOM 351 CB ASN A 22 5.462 1.130 5.388 1.00 42.24 C ATOM 352 CG ASN A 22 6.767 1.310 4.639 1.00 70.44 C ATOM 353 OD1 ASN A 22 7.496 0.348 4.398 1.00 54.11 O ATOM 354 ND2 ASN A 22 7.071 2.549 4.267 1.00 40.43 N ATOM 0 H ASN A 22 3.357 1.900 4.350 1.00 40.55 H new ATOM 0 HA ASN A 22 4.998 -0.225 3.786 1.00 55.24 H new ATOM 0 HB2 ASN A 22 4.979 2.100 5.510 1.00 42.24 H new ATOM 0 HB3 ASN A 22 5.670 0.750 6.388 1.00 42.24 H new ATOM 0 HD21 ASN A 22 7.938 2.731 3.761 1.00 40.43 H new ATOM 0 HD22 ASN A 22 6.438 3.318 4.487 1.00 40.43 H new ATOM 361 N HIS A 23 3.594 -0.665 6.756 1.00 41.52 N ATOM 362 CA HIS A 23 3.202 -1.683 7.725 1.00 41.22 C ATOM 363 C HIS A 23 2.301 -2.730 7.079 1.00 54.01 C ATOM 364 O HIS A 23 2.425 -3.923 7.352 1.00 2.44 O ATOM 365 CB HIS A 23 2.485 -1.038 8.912 1.00 72.31 C ATOM 366 CG HIS A 23 1.015 -1.323 8.950 1.00 61.31 C ATOM 367 ND1 HIS A 23 0.070 -0.475 8.409 1.00 11.33 N ATOM 368 CD2 HIS A 23 0.328 -2.369 9.466 1.00 72.54 C ATOM 369 CE1 HIS A 23 -1.134 -0.988 8.593 1.00 23.13 C ATOM 370 NE2 HIS A 23 -1.004 -2.137 9.231 1.00 43.21 N ATOM 0 H HIS A 23 3.408 0.293 7.052 1.00 41.52 H new ATOM 0 HA HIS A 23 4.106 -2.178 8.081 1.00 41.22 H new ATOM 0 HB2 HIS A 23 2.940 -1.393 9.837 1.00 72.31 H new ATOM 0 HB3 HIS A 23 2.637 0.041 8.875 1.00 72.31 H new ATOM 0 HD1 HIS A 23 0.270 0.409 7.941 1.00 11.33 H new ATOM 0 HD2 HIS A 23 0.750 -3.227 9.969 1.00 72.54 H new ATOM 0 HE1 HIS A 23 -2.066 -0.543 8.276 1.00 23.13 H new ATOM 378 N MET A 24 1.393 -2.276 6.221 1.00 34.51 N ATOM 379 CA MET A 24 0.472 -3.174 5.535 1.00 3.10 C ATOM 380 C MET A 24 1.225 -4.324 4.874 1.00 41.04 C ATOM 381 O MET A 24 0.702 -5.430 4.745 1.00 11.50 O ATOM 382 CB MET A 24 -0.336 -2.408 4.487 1.00 41.01 C ATOM 383 CG MET A 24 -1.823 -2.335 4.799 1.00 20.44 C ATOM 384 SD MET A 24 -2.807 -3.413 3.740 1.00 44.51 S ATOM 385 CE MET A 24 -4.454 -2.780 4.053 1.00 4.35 C ATOM 0 H MET A 24 1.276 -1.291 5.984 1.00 34.51 H new ATOM 0 HA MET A 24 -0.211 -3.589 6.276 1.00 3.10 H new ATOM 0 HB2 MET A 24 0.059 -1.396 4.404 1.00 41.01 H new ATOM 0 HB3 MET A 24 -0.200 -2.884 3.516 1.00 41.01 H new ATOM 0 HG2 MET A 24 -1.986 -2.609 5.841 1.00 20.44 H new ATOM 0 HG3 MET A 24 -2.165 -1.307 4.682 1.00 20.44 H new ATOM 0 HE1 MET A 24 -5.179 -3.346 3.468 1.00 4.35 H new ATOM 0 HE2 MET A 24 -4.687 -2.879 5.113 1.00 4.35 H new ATOM 0 HE3 MET A 24 -4.500 -1.729 3.768 1.00 4.35 H new ATOM 395 N LYS A 25 2.457 -4.055 4.455 1.00 32.43 N ATOM 396 CA LYS A 25 3.283 -5.067 3.807 1.00 22.44 C ATOM 397 C LYS A 25 3.284 -6.365 4.609 1.00 51.35 C ATOM 398 O LYS A 25 3.072 -7.445 4.058 1.00 13.31 O ATOM 399 CB LYS A 25 4.717 -4.556 3.644 1.00 60.33 C ATOM 400 CG LYS A 25 5.539 -5.358 2.651 1.00 12.32 C ATOM 401 CD LYS A 25 6.725 -4.560 2.135 1.00 55.14 C ATOM 402 CE LYS A 25 7.848 -4.506 3.158 1.00 44.32 C ATOM 403 NZ LYS A 25 8.447 -5.849 3.397 1.00 71.35 N ATOM 0 H LYS A 25 2.906 -3.144 4.553 1.00 32.43 H new ATOM 0 HA LYS A 25 2.860 -5.269 2.823 1.00 22.44 H new ATOM 0 HB2 LYS A 25 4.688 -3.515 3.322 1.00 60.33 H new ATOM 0 HB3 LYS A 25 5.214 -4.576 4.614 1.00 60.33 H new ATOM 0 HG2 LYS A 25 5.894 -6.273 3.126 1.00 12.32 H new ATOM 0 HG3 LYS A 25 4.909 -5.657 1.814 1.00 12.32 H new ATOM 0 HD2 LYS A 25 7.093 -5.009 1.212 1.00 55.14 H new ATOM 0 HD3 LYS A 25 6.405 -3.547 1.891 1.00 55.14 H new ATOM 0 HE2 LYS A 25 8.621 -3.820 2.812 1.00 44.32 H new ATOM 0 HE3 LYS A 25 7.465 -4.107 4.097 1.00 44.32 H new ATOM 0 HZ1 LYS A 25 9.465 -5.818 3.186 1.00 71.35 H new ATOM 0 HZ2 LYS A 25 8.307 -6.119 4.391 1.00 71.35 H new ATOM 0 HZ3 LYS A 25 7.987 -6.549 2.780 1.00 71.35 H new ATOM 417 N ARG A 26 3.519 -6.250 5.911 1.00 4.25 N ATOM 418 CA ARG A 26 3.546 -7.414 6.788 1.00 10.54 C ATOM 419 C ARG A 26 2.326 -8.301 6.552 1.00 4.14 C ATOM 420 O ARG A 26 2.405 -9.524 6.661 1.00 4.34 O ATOM 421 CB ARG A 26 3.594 -6.975 8.254 1.00 75.21 C ATOM 422 CG ARG A 26 3.500 -8.129 9.239 1.00 75.32 C ATOM 423 CD ARG A 26 4.025 -7.735 10.609 1.00 4.13 C ATOM 424 NE ARG A 26 3.220 -8.303 11.688 1.00 62.52 N ATOM 425 CZ ARG A 26 1.998 -7.880 11.994 1.00 71.41 C ATOM 426 NH1 ARG A 26 1.444 -6.890 11.307 1.00 14.41 N ATOM 427 NH2 ARG A 26 1.328 -8.447 12.989 1.00 21.13 N ATOM 0 H ARG A 26 3.694 -5.362 6.382 1.00 4.25 H new ATOM 0 HA ARG A 26 4.443 -7.989 6.558 1.00 10.54 H new ATOM 0 HB2 ARG A 26 4.522 -6.432 8.432 1.00 75.21 H new ATOM 0 HB3 ARG A 26 2.776 -6.280 8.443 1.00 75.21 H new ATOM 0 HG2 ARG A 26 2.463 -8.452 9.325 1.00 75.32 H new ATOM 0 HG3 ARG A 26 4.068 -8.979 8.861 1.00 75.32 H new ATOM 0 HD2 ARG A 26 5.057 -8.070 10.712 1.00 4.13 H new ATOM 0 HD3 ARG A 26 4.032 -6.648 10.696 1.00 4.13 H new ATOM 0 HE ARG A 26 3.618 -9.066 12.236 1.00 62.52 H new ATOM 0 HH11 ARG A 26 1.956 -6.451 10.542 1.00 14.41 H new ATOM 0 HH12 ARG A 26 0.506 -6.567 11.544 1.00 14.41 H new ATOM 0 HH21 ARG A 26 1.751 -9.208 13.520 1.00 21.13 H new ATOM 0 HH22 ARG A 26 0.390 -8.121 13.223 1.00 21.13 H new ATOM 441 N ALA A 27 1.200 -7.675 6.228 1.00 51.24 N ATOM 442 CA ALA A 27 -0.035 -8.406 5.975 1.00 74.13 C ATOM 443 C ALA A 27 -0.082 -8.924 4.541 1.00 14.54 C ATOM 444 O ALA A 27 -0.296 -10.114 4.306 1.00 14.15 O ATOM 445 CB ALA A 27 -1.240 -7.522 6.257 1.00 60.11 C ATOM 0 H ALA A 27 1.118 -6.663 6.134 1.00 51.24 H new ATOM 0 HA ALA A 27 -0.063 -9.264 6.646 1.00 74.13 H new ATOM 0 HB1 ALA A 27 -2.155 -8.082 6.064 1.00 60.11 H new ATOM 0 HB2 ALA A 27 -1.222 -7.205 7.300 1.00 60.11 H new ATOM 0 HB3 ALA A 27 -1.207 -6.645 5.610 1.00 60.11 H new ATOM 451 N THR A 28 0.120 -8.024 3.584 1.00 54.54 N ATOM 452 CA THR A 28 0.098 -8.391 2.173 1.00 25.25 C ATOM 453 C THR A 28 -0.995 -9.413 1.888 1.00 15.34 C ATOM 454 O THR A 28 -0.828 -10.293 1.043 1.00 70.10 O ATOM 455 CB THR A 28 1.455 -8.965 1.722 1.00 62.24 C ATOM 456 OG1 THR A 28 2.049 -9.713 2.788 1.00 22.42 O ATOM 457 CG2 THR A 28 2.397 -7.851 1.289 1.00 42.24 C ATOM 0 H THR A 28 0.301 -7.036 3.760 1.00 54.54 H new ATOM 0 HA THR A 28 -0.107 -7.480 1.611 1.00 25.25 H new ATOM 0 HB THR A 28 1.282 -9.623 0.871 1.00 62.24 H new ATOM 0 HG1 THR A 28 2.513 -9.102 3.397 1.00 22.42 H new ATOM 0 HG21 THR A 28 3.348 -8.280 0.975 1.00 42.24 H new ATOM 0 HG22 THR A 28 1.954 -7.303 0.457 1.00 42.24 H new ATOM 0 HG23 THR A 28 2.564 -7.171 2.124 1.00 42.24 H new ATOM 465 N GLN A 29 -2.112 -9.293 2.596 1.00 43.22 N ATOM 466 CA GLN A 29 -3.233 -10.208 2.417 1.00 13.14 C ATOM 467 C GLN A 29 -3.915 -9.979 1.072 1.00 24.53 C ATOM 468 O GLN A 29 -4.739 -10.783 0.638 1.00 11.24 O ATOM 469 CB GLN A 29 -4.246 -10.037 3.550 1.00 24.45 C ATOM 470 CG GLN A 29 -4.890 -8.660 3.588 1.00 1.05 C ATOM 471 CD GLN A 29 -4.135 -7.687 4.471 1.00 42.42 C ATOM 472 OE1 GLN A 29 -4.154 -7.800 5.698 1.00 34.33 O ATOM 473 NE2 GLN A 29 -3.465 -6.721 3.853 1.00 52.44 N ATOM 0 H GLN A 29 -2.266 -8.571 3.300 1.00 43.22 H new ATOM 0 HA GLN A 29 -2.843 -11.226 2.438 1.00 13.14 H new ATOM 0 HB2 GLN A 29 -5.026 -10.791 3.445 1.00 24.45 H new ATOM 0 HB3 GLN A 29 -3.749 -10.223 4.502 1.00 24.45 H new ATOM 0 HG2 GLN A 29 -4.943 -8.260 2.575 1.00 1.05 H new ATOM 0 HG3 GLN A 29 -5.915 -8.752 3.948 1.00 1.05 H new ATOM 0 HE21 GLN A 29 -3.476 -6.664 2.835 1.00 52.44 H new ATOM 0 HE22 GLN A 29 -2.940 -6.036 4.397 1.00 52.44 H new ATOM 482 N ILE A 30 -3.564 -8.877 0.418 1.00 61.22 N ATOM 483 CA ILE A 30 -4.142 -8.542 -0.878 1.00 75.32 C ATOM 484 C ILE A 30 -3.066 -8.085 -1.858 1.00 71.32 C ATOM 485 O ILE A 30 -2.965 -6.907 -2.201 1.00 72.45 O ATOM 486 CB ILE A 30 -5.208 -7.438 -0.752 1.00 2.23 C ATOM 487 CG1 ILE A 30 -4.668 -6.270 0.076 1.00 10.21 C ATOM 488 CG2 ILE A 30 -6.476 -7.997 -0.124 1.00 71.04 C ATOM 489 CD1 ILE A 30 -5.300 -4.940 -0.272 1.00 54.11 C ATOM 0 H ILE A 30 -2.883 -8.201 0.764 1.00 61.22 H new ATOM 0 HA ILE A 30 -4.614 -9.449 -1.256 1.00 75.32 H new ATOM 0 HB ILE A 30 -5.450 -7.071 -1.749 1.00 2.23 H new ATOM 0 HG12 ILE A 30 -4.835 -6.477 1.133 1.00 10.21 H new ATOM 0 HG13 ILE A 30 -3.590 -6.200 -0.069 1.00 10.21 H new ATOM 0 HG21 ILE A 30 -7.221 -7.205 -0.041 1.00 71.04 H new ATOM 0 HG22 ILE A 30 -6.868 -8.800 -0.748 1.00 71.04 H new ATOM 0 HG23 ILE A 30 -6.249 -8.387 0.868 1.00 71.04 H new ATOM 0 HD11 ILE A 30 -4.870 -4.158 0.354 1.00 54.11 H new ATOM 0 HD12 ILE A 30 -5.111 -4.711 -1.321 1.00 54.11 H new ATOM 0 HD13 ILE A 30 -6.375 -4.992 -0.100 1.00 54.11 H new ATOM 501 N PRO A 31 -2.243 -9.037 -2.320 1.00 74.13 N ATOM 502 CA PRO A 31 -1.162 -8.756 -3.270 1.00 1.42 C ATOM 503 C PRO A 31 -1.686 -8.398 -4.656 1.00 63.23 C ATOM 504 O PRO A 31 -2.887 -8.207 -4.845 1.00 74.23 O ATOM 505 CB PRO A 31 -0.382 -10.072 -3.317 1.00 31.24 C ATOM 506 CG PRO A 31 -1.375 -11.116 -2.936 1.00 35.54 C ATOM 507 CD PRO A 31 -2.307 -10.462 -1.954 1.00 21.14 C ATOM 0 HA PRO A 31 -0.562 -7.899 -2.963 1.00 1.42 H new ATOM 0 HB2 PRO A 31 0.024 -10.256 -4.312 1.00 31.24 H new ATOM 0 HB3 PRO A 31 0.461 -10.057 -2.626 1.00 31.24 H new ATOM 0 HG2 PRO A 31 -1.918 -11.475 -3.810 1.00 35.54 H new ATOM 0 HG3 PRO A 31 -0.882 -11.980 -2.490 1.00 35.54 H new ATOM 0 HD2 PRO A 31 -3.321 -10.854 -2.040 1.00 21.14 H new ATOM 0 HD3 PRO A 31 -1.987 -10.627 -0.925 1.00 21.14 H new ATOM 515 N SER A 32 -0.777 -8.308 -5.622 1.00 53.21 N ATOM 516 CA SER A 32 -1.148 -7.968 -6.991 1.00 13.54 C ATOM 517 C SER A 32 -1.298 -9.227 -7.841 1.00 44.12 C ATOM 518 O SER A 32 -1.117 -9.193 -9.059 1.00 22.12 O ATOM 519 CB SER A 32 -0.099 -7.043 -7.611 1.00 43.10 C ATOM 520 OG SER A 32 1.212 -7.467 -7.284 1.00 15.15 O ATOM 0 H SER A 32 0.221 -8.466 -5.482 1.00 53.21 H new ATOM 0 HA SER A 32 -2.107 -7.451 -6.964 1.00 13.54 H new ATOM 0 HB2 SER A 32 -0.219 -7.026 -8.694 1.00 43.10 H new ATOM 0 HB3 SER A 32 -0.254 -6.024 -7.257 1.00 43.10 H new ATOM 0 HG SER A 32 1.864 -6.860 -7.694 1.00 15.15 H new ATOM 526 N TYR A 33 -1.631 -10.336 -7.191 1.00 4.42 N ATOM 527 CA TYR A 33 -1.804 -11.607 -7.884 1.00 34.31 C ATOM 528 C TYR A 33 -2.729 -11.449 -9.087 1.00 0.11 C ATOM 529 O TYR A 33 -2.507 -12.049 -10.139 1.00 73.55 O ATOM 530 CB TYR A 33 -2.365 -12.661 -6.929 1.00 53.34 C ATOM 531 CG TYR A 33 -3.824 -12.453 -6.588 1.00 30.51 C ATOM 532 CD1 TYR A 33 -4.232 -11.353 -5.843 1.00 2.11 C ATOM 533 CD2 TYR A 33 -4.792 -13.357 -7.008 1.00 40.15 C ATOM 534 CE1 TYR A 33 -5.563 -11.159 -5.527 1.00 52.34 C ATOM 535 CE2 TYR A 33 -6.125 -13.170 -6.698 1.00 21.30 C ATOM 536 CZ TYR A 33 -6.506 -12.070 -5.957 1.00 74.42 C ATOM 537 OH TYR A 33 -7.833 -11.881 -5.647 1.00 63.00 O ATOM 0 H TYR A 33 -1.787 -10.381 -6.184 1.00 4.42 H new ATOM 0 HA TYR A 33 -0.827 -11.934 -8.240 1.00 34.31 H new ATOM 0 HB2 TYR A 33 -2.242 -13.647 -7.377 1.00 53.34 H new ATOM 0 HB3 TYR A 33 -1.781 -12.653 -6.009 1.00 53.34 H new ATOM 0 HD1 TYR A 33 -3.496 -10.638 -5.505 1.00 2.11 H new ATOM 0 HD2 TYR A 33 -4.497 -14.220 -7.586 1.00 40.15 H new ATOM 0 HE1 TYR A 33 -5.864 -10.299 -4.947 1.00 52.34 H new ATOM 0 HE2 TYR A 33 -6.865 -13.881 -7.034 1.00 21.30 H new ATOM 0 HH TYR A 33 -8.365 -12.612 -6.026 1.00 63.00 H new ATOM 547 N LYS A 34 -3.768 -10.637 -8.924 1.00 20.32 N ATOM 548 CA LYS A 34 -4.727 -10.396 -9.994 1.00 52.12 C ATOM 549 C LYS A 34 -5.135 -11.704 -10.663 1.00 14.41 C ATOM 550 O LYS A 34 -4.581 -12.087 -11.695 1.00 63.52 O ATOM 551 CB LYS A 34 -4.134 -9.443 -11.034 1.00 71.31 C ATOM 552 CG LYS A 34 -3.782 -8.075 -10.474 1.00 34.40 C ATOM 553 CD LYS A 34 -5.018 -7.336 -9.989 1.00 10.45 C ATOM 554 CE LYS A 34 -5.268 -6.075 -10.802 1.00 1.11 C ATOM 555 NZ LYS A 34 -6.183 -5.135 -10.097 1.00 74.15 N ATOM 0 H LYS A 34 -3.967 -10.134 -8.059 1.00 20.32 H new ATOM 0 HA LYS A 34 -5.615 -9.939 -9.556 1.00 52.12 H new ATOM 0 HB2 LYS A 34 -3.237 -9.894 -11.459 1.00 71.31 H new ATOM 0 HB3 LYS A 34 -4.846 -9.320 -11.850 1.00 71.31 H new ATOM 0 HG2 LYS A 34 -3.078 -8.189 -9.650 1.00 34.40 H new ATOM 0 HG3 LYS A 34 -3.282 -7.484 -11.241 1.00 34.40 H new ATOM 0 HD2 LYS A 34 -5.886 -7.992 -10.057 1.00 10.45 H new ATOM 0 HD3 LYS A 34 -4.898 -7.075 -8.938 1.00 10.45 H new ATOM 0 HE2 LYS A 34 -4.319 -5.577 -11.002 1.00 1.11 H new ATOM 0 HE3 LYS A 34 -5.697 -6.344 -11.767 1.00 1.11 H new ATOM 0 HZ1 LYS A 34 -6.736 -4.599 -10.796 1.00 74.15 H new ATOM 0 HZ2 LYS A 34 -6.829 -5.673 -9.484 1.00 74.15 H new ATOM 0 HZ3 LYS A 34 -5.625 -4.476 -9.518 1.00 74.15 H new ATOM 569 N LYS A 35 -6.109 -12.388 -10.072 1.00 10.24 N ATOM 570 CA LYS A 35 -6.593 -13.653 -10.611 1.00 51.05 C ATOM 571 C LYS A 35 -7.536 -13.418 -11.787 1.00 42.15 C ATOM 572 O LYS A 35 -7.167 -13.628 -12.943 1.00 52.02 O ATOM 573 CB LYS A 35 -7.311 -14.454 -9.522 1.00 52.20 C ATOM 574 CG LYS A 35 -8.043 -15.676 -10.049 1.00 10.44 C ATOM 575 CD LYS A 35 -8.445 -16.614 -8.922 1.00 60.34 C ATOM 576 CE LYS A 35 -9.176 -17.839 -9.451 1.00 3.10 C ATOM 577 NZ LYS A 35 -9.417 -18.846 -8.380 1.00 72.10 N ATOM 0 H LYS A 35 -6.579 -12.087 -9.218 1.00 10.24 H new ATOM 0 HA LYS A 35 -5.733 -14.221 -10.965 1.00 51.05 H new ATOM 0 HB2 LYS A 35 -6.582 -14.771 -8.776 1.00 52.20 H new ATOM 0 HB3 LYS A 35 -8.024 -13.804 -9.015 1.00 52.20 H new ATOM 0 HG2 LYS A 35 -8.932 -15.361 -10.596 1.00 10.44 H new ATOM 0 HG3 LYS A 35 -7.405 -16.207 -10.756 1.00 10.44 H new ATOM 0 HD2 LYS A 35 -7.557 -16.928 -8.374 1.00 60.34 H new ATOM 0 HD3 LYS A 35 -9.085 -16.084 -8.216 1.00 60.34 H new ATOM 0 HE2 LYS A 35 -10.129 -17.535 -9.884 1.00 3.10 H new ATOM 0 HE3 LYS A 35 -8.592 -18.293 -10.252 1.00 3.10 H new ATOM 0 HZ1 LYS A 35 -9.917 -19.665 -8.780 1.00 72.10 H new ATOM 0 HZ2 LYS A 35 -8.507 -19.156 -7.983 1.00 72.10 H new ATOM 0 HZ3 LYS A 35 -9.996 -18.421 -7.628 1.00 72.10 H new ATOM 591 N LEU A 36 -8.753 -12.979 -11.486 1.00 11.00 N ATOM 592 CA LEU A 36 -9.748 -12.713 -12.519 1.00 44.33 C ATOM 593 C LEU A 36 -9.620 -11.286 -13.043 1.00 53.01 C ATOM 594 O LEU A 36 -9.851 -11.026 -14.225 1.00 43.02 O ATOM 595 CB LEU A 36 -11.157 -12.941 -11.968 1.00 74.01 C ATOM 596 CG LEU A 36 -11.711 -11.840 -11.063 1.00 14.10 C ATOM 597 CD1 LEU A 36 -12.479 -10.814 -11.880 1.00 54.40 C ATOM 598 CD2 LEU A 36 -12.599 -12.437 -9.980 1.00 75.05 C ATOM 0 H LEU A 36 -9.075 -12.800 -10.535 1.00 11.00 H new ATOM 0 HA LEU A 36 -9.571 -13.402 -13.345 1.00 44.33 H new ATOM 0 HB2 LEU A 36 -11.838 -13.069 -12.809 1.00 74.01 H new ATOM 0 HB3 LEU A 36 -11.160 -13.878 -11.410 1.00 74.01 H new ATOM 0 HG LEU A 36 -10.873 -11.336 -10.581 1.00 14.10 H new ATOM 0 HD11 LEU A 36 -12.866 -10.038 -11.219 1.00 54.40 H new ATOM 0 HD12 LEU A 36 -11.814 -10.364 -12.617 1.00 54.40 H new ATOM 0 HD13 LEU A 36 -13.309 -11.303 -12.390 1.00 54.40 H new ATOM 0 HD21 LEU A 36 -12.985 -11.639 -9.345 1.00 75.05 H new ATOM 0 HD22 LEU A 36 -13.431 -12.967 -10.443 1.00 75.05 H new ATOM 0 HD23 LEU A 36 -12.017 -13.133 -9.375 1.00 75.05 H new ATOM 610 N ILE A 37 -9.249 -10.367 -12.159 1.00 31.22 N ATOM 611 CA ILE A 37 -9.087 -8.968 -12.535 1.00 4.45 C ATOM 612 C ILE A 37 -8.062 -8.814 -13.653 1.00 40.25 C ATOM 613 O ILE A 37 -6.944 -9.319 -13.558 1.00 45.10 O ATOM 614 CB ILE A 37 -8.651 -8.109 -11.332 1.00 15.24 C ATOM 615 CG1 ILE A 37 -9.604 -8.321 -10.153 1.00 33.52 C ATOM 616 CG2 ILE A 37 -8.599 -6.640 -11.721 1.00 53.20 C ATOM 617 CD1 ILE A 37 -11.044 -7.990 -10.475 1.00 1.31 C ATOM 0 H ILE A 37 -9.055 -10.566 -11.178 1.00 31.22 H new ATOM 0 HA ILE A 37 -10.059 -8.621 -12.886 1.00 4.45 H new ATOM 0 HB ILE A 37 -7.652 -8.419 -11.027 1.00 15.24 H new ATOM 0 HG12 ILE A 37 -9.542 -9.360 -9.828 1.00 33.52 H new ATOM 0 HG13 ILE A 37 -9.276 -7.705 -9.316 1.00 33.52 H new ATOM 0 HG21 ILE A 37 -8.290 -6.047 -10.861 1.00 53.20 H new ATOM 0 HG22 ILE A 37 -7.884 -6.504 -12.532 1.00 53.20 H new ATOM 0 HG23 ILE A 37 -9.586 -6.315 -12.049 1.00 53.20 H new ATOM 0 HD11 ILE A 37 -11.663 -8.163 -9.595 1.00 1.31 H new ATOM 0 HD12 ILE A 37 -11.119 -6.944 -10.771 1.00 1.31 H new ATOM 0 HD13 ILE A 37 -11.389 -8.624 -11.292 1.00 1.31 H new ATOM 629 N MET A 38 -8.451 -8.112 -14.712 1.00 52.34 N ATOM 630 CA MET A 38 -7.566 -7.889 -15.848 1.00 73.41 C ATOM 631 C MET A 38 -6.638 -6.707 -15.589 1.00 20.44 C ATOM 632 O MET A 38 -5.541 -6.633 -16.146 1.00 63.31 O ATOM 633 CB MET A 38 -8.382 -7.642 -17.118 1.00 40.03 C ATOM 634 CG MET A 38 -7.617 -7.931 -18.399 1.00 14.42 C ATOM 635 SD MET A 38 -8.288 -7.053 -19.823 1.00 33.33 S ATOM 636 CE MET A 38 -8.162 -8.315 -21.089 1.00 62.02 C ATOM 0 H MET A 38 -9.374 -7.688 -14.807 1.00 52.34 H new ATOM 0 HA MET A 38 -6.958 -8.784 -15.984 1.00 73.41 H new ATOM 0 HB2 MET A 38 -9.277 -8.263 -17.091 1.00 40.03 H new ATOM 0 HB3 MET A 38 -8.715 -6.604 -17.130 1.00 40.03 H new ATOM 0 HG2 MET A 38 -6.572 -7.651 -18.264 1.00 14.42 H new ATOM 0 HG3 MET A 38 -7.637 -9.003 -18.596 1.00 14.42 H new ATOM 0 HE1 MET A 38 -8.540 -7.922 -22.033 1.00 62.02 H new ATOM 0 HE2 MET A 38 -7.119 -8.607 -21.209 1.00 62.02 H new ATOM 0 HE3 MET A 38 -8.751 -9.184 -20.796 1.00 62.02 H new ATOM 646 N TYR A 39 -7.082 -5.786 -14.743 1.00 64.11 N ATOM 647 CA TYR A 39 -6.291 -4.606 -14.412 1.00 22.22 C ATOM 648 C TYR A 39 -4.975 -5.000 -13.748 1.00 42.23 C ATOM 649 O TYR A 39 -4.594 -6.169 -13.749 1.00 72.01 O ATOM 650 CB TYR A 39 -7.082 -3.676 -13.490 1.00 13.54 C ATOM 651 CG TYR A 39 -7.936 -2.672 -14.230 1.00 22.22 C ATOM 652 CD1 TYR A 39 -9.021 -3.081 -14.993 1.00 55.12 C ATOM 653 CD2 TYR A 39 -7.654 -1.313 -14.166 1.00 44.35 C ATOM 654 CE1 TYR A 39 -9.803 -2.166 -15.671 1.00 73.11 C ATOM 655 CE2 TYR A 39 -8.432 -0.390 -14.839 1.00 73.41 C ATOM 656 CZ TYR A 39 -9.505 -0.822 -15.591 1.00 2.30 C ATOM 657 OH TYR A 39 -10.281 0.093 -16.265 1.00 63.23 O ATOM 658 OXT TYR A 39 -4.136 -3.948 -13.086 1.00 38.17 O ATOM 0 H TYR A 39 -7.986 -5.833 -14.273 1.00 64.11 H new ATOM 0 HA TYR A 39 -6.066 -4.080 -15.340 1.00 22.22 H new ATOM 0 HB2 TYR A 39 -7.721 -4.277 -12.843 1.00 13.54 H new ATOM 0 HB3 TYR A 39 -6.386 -3.142 -12.843 1.00 13.54 H new ATOM 0 HD1 TYR A 39 -9.258 -4.133 -15.058 1.00 55.12 H new ATOM 0 HD2 TYR A 39 -6.813 -0.972 -13.581 1.00 44.35 H new ATOM 0 HE1 TYR A 39 -10.643 -2.502 -16.261 1.00 73.11 H new ATOM 0 HE2 TYR A 39 -8.201 0.663 -14.777 1.00 73.41 H new ATOM 0 HH TYR A 39 -9.937 0.996 -16.103 1.00 63.23 H new TER 668 TYR A 39