USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 270 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 Set 1.1: A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 30 ASN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 5 ASN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 7 LYS NZ :NH3+ -170:sc=-0.00159 (180deg=-0.123) USER MOD Single : A 9 SER OG : rot -51:sc= 0.0505 USER MOD Single : A 11 SER OG : rot 180:sc= -0.183 USER MOD Single : A 13 GLN : amide:sc= -0.215 K(o=-0.22,f=-1.6) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 170:sc=-0.00374 (180deg=-0.122) USER MOD Single : A 23 MET CE :methyl -163:sc= -0.132 (180deg=-1.37) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.0147 X(o=-0.015,f=-0.15) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -170:sc=-0.000319 (180deg=-0.126) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 -3.093 -1.825 6.037 1.00 0.00 N ATOM 26 CA GLU A 3 -3.525 -1.338 4.725 1.00 0.00 C ATOM 27 C GLU A 3 -4.205 0.015 4.865 1.00 0.00 C ATOM 28 O GLU A 3 -4.986 0.242 5.789 1.00 0.00 O ATOM 29 CB GLU A 3 -4.463 -2.356 4.068 1.00 0.00 C ATOM 30 CG GLU A 3 -5.732 -2.648 4.878 1.00 0.00 C ATOM 31 CD GLU A 3 -6.612 -3.637 4.132 1.00 0.00 C ATOM 32 OE1 GLU A 3 -6.788 -4.798 4.497 1.00 0.00 O ATOM 33 OE2 GLU A 3 -7.178 -3.078 3.016 1.00 0.00 O ATOM 0 HA GLU A 3 -2.651 -1.215 4.086 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.750 -1.988 3.083 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.920 -3.288 3.914 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.465 -3.052 5.854 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.281 -1.723 5.055 1.00 0.00 H new ATOM 41 N ILE A 4 -3.904 0.908 3.933 1.00 0.00 N ATOM 42 CA ILE A 4 -4.505 2.243 3.972 1.00 0.00 C ATOM 43 C ILE A 4 -5.821 2.196 3.206 1.00 0.00 C ATOM 44 O ILE A 4 -6.142 1.199 2.561 1.00 0.00 O ATOM 45 CB ILE A 4 -3.526 3.282 3.413 1.00 0.00 C ATOM 46 CG1 ILE A 4 -2.999 2.917 2.019 1.00 0.00 C ATOM 47 CG2 ILE A 4 -2.373 3.413 4.409 1.00 0.00 C ATOM 48 CD1 ILE A 4 -2.260 4.086 1.372 1.00 0.00 C ATOM 0 H ILE A 4 -3.264 0.744 3.156 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.717 2.546 4.997 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.050 4.230 3.290 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.329 2.060 2.096 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -3.831 2.615 1.383 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.656 4.147 4.041 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.761 3.738 5.374 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.879 2.448 4.523 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.902 3.789 0.386 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.937 4.934 1.272 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.413 4.371 1.996 1.00 0.00 H new ATOM 60 N ASN A 5 -6.579 3.281 3.264 1.00 0.00 N ATOM 61 CA ASN A 5 -7.863 3.315 2.557 1.00 0.00 C ATOM 62 C ASN A 5 -7.726 3.835 1.131 1.00 0.00 C ATOM 63 O ASN A 5 -8.227 4.909 0.802 1.00 0.00 O ATOM 64 CB ASN A 5 -8.801 4.237 3.331 1.00 0.00 C ATOM 65 CG ASN A 5 -8.991 3.736 4.753 1.00 0.00 C ATOM 66 OD1 ASN A 5 -8.859 2.549 5.046 1.00 0.00 O ATOM 67 ND2 ASN A 5 -9.305 4.644 5.658 1.00 0.00 N ATOM 0 H ASN A 5 -6.342 4.131 3.776 1.00 0.00 H new ATOM 0 HA ASN A 5 -8.250 2.298 2.498 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -8.394 5.248 3.347 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -9.766 4.290 2.826 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -9.445 4.368 6.630 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -9.408 5.622 5.385 1.00 0.00 H new ATOM 74 N VAL A 6 -7.035 3.082 0.280 1.00 0.00 N ATOM 75 CA VAL A 6 -6.849 3.494 -1.122 1.00 0.00 C ATOM 76 C VAL A 6 -6.924 2.189 -1.904 1.00 0.00 C ATOM 77 O VAL A 6 -6.264 1.205 -1.573 1.00 0.00 O ATOM 78 CB VAL A 6 -5.479 4.125 -1.438 1.00 0.00 C ATOM 79 CG1 VAL A 6 -5.446 4.689 -2.859 1.00 0.00 C ATOM 80 CG2 VAL A 6 -5.067 5.274 -0.518 1.00 0.00 C ATOM 0 H VAL A 6 -6.597 2.194 0.525 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.593 4.252 -1.365 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.784 3.298 -1.296 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.467 5.128 -3.054 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.633 3.887 -3.573 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.214 5.455 -2.964 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.090 5.650 -0.821 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.802 6.076 -0.586 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.015 4.916 0.510 1.00 0.00 H new ATOM 90 N LYS A 7 -7.746 2.184 -2.937 1.00 0.00 N ATOM 91 CA LYS A 7 -7.887 0.975 -3.750 1.00 0.00 C ATOM 92 C LYS A 7 -6.808 0.960 -4.821 1.00 0.00 C ATOM 93 O LYS A 7 -6.828 1.769 -5.748 1.00 0.00 O ATOM 94 CB LYS A 7 -9.262 0.957 -4.414 1.00 0.00 C ATOM 95 CG LYS A 7 -10.384 0.822 -3.386 1.00 0.00 C ATOM 96 CD LYS A 7 -11.732 0.713 -4.097 1.00 0.00 C ATOM 97 CE LYS A 7 -12.889 0.659 -3.101 1.00 0.00 C ATOM 98 NZ LYS A 7 -12.823 -0.570 -2.297 1.00 0.00 N ATOM 0 H LYS A 7 -8.315 2.977 -3.233 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.784 0.097 -3.113 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -9.402 1.874 -4.987 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -9.314 0.129 -5.121 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -10.217 -0.060 -2.767 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -10.384 1.684 -2.719 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -11.863 1.566 -4.762 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.745 -0.182 -4.719 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -12.854 1.530 -2.447 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.838 0.700 -3.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -13.701 -0.674 -1.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -12.709 -1.390 -2.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.013 -0.516 -1.647 1.00 0.00 H new ATOM 111 N CYS A 8 -5.873 0.029 -4.698 1.00 0.00 N ATOM 112 CA CYS A 8 -4.795 -0.056 -5.686 1.00 0.00 C ATOM 113 C CYS A 8 -5.192 -0.963 -6.836 1.00 0.00 C ATOM 114 O CYS A 8 -6.218 -1.642 -6.822 1.00 0.00 O ATOM 115 CB CYS A 8 -3.524 -0.581 -5.019 1.00 0.00 C ATOM 116 SG CYS A 8 -3.796 -2.216 -4.312 1.00 0.00 S ATOM 0 H CYS A 8 -5.833 -0.662 -3.949 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.608 0.941 -6.085 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.717 -0.626 -5.750 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.207 0.109 -4.237 1.00 0.00 H new ATOM 121 N SER A 9 -4.323 -0.956 -7.827 1.00 0.00 N ATOM 122 CA SER A 9 -4.541 -1.772 -9.023 1.00 0.00 C ATOM 123 C SER A 9 -3.195 -2.278 -9.501 1.00 0.00 C ATOM 124 O SER A 9 -3.031 -2.842 -10.582 1.00 0.00 O ATOM 125 CB SER A 9 -5.138 -0.852 -10.071 1.00 0.00 C ATOM 126 OG SER A 9 -5.709 -1.609 -11.129 1.00 0.00 O ATOM 0 H SER A 9 -3.466 -0.404 -7.837 1.00 0.00 H new ATOM 0 HA SER A 9 -5.198 -2.620 -8.829 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.900 -0.219 -9.616 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.367 -0.190 -10.464 1.00 0.00 H new ATOM 0 HG SER A 9 -5.057 -2.267 -11.449 1.00 0.00 H new ATOM 132 N GLY A 10 -2.220 -2.053 -8.649 1.00 0.00 N ATOM 133 CA GLY A 10 -0.862 -2.480 -8.965 1.00 0.00 C ATOM 134 C GLY A 10 0.049 -2.031 -7.839 1.00 0.00 C ATOM 135 O GLY A 10 -0.191 -0.993 -7.222 1.00 0.00 O ATOM 0 H GLY A 10 -2.330 -1.587 -7.748 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.821 -3.563 -9.079 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.538 -2.048 -9.912 1.00 0.00 H new ATOM 139 N SER A 11 1.066 -2.823 -7.537 1.00 0.00 N ATOM 140 CA SER A 11 1.984 -2.433 -6.456 1.00 0.00 C ATOM 141 C SER A 11 2.699 -1.056 -6.582 1.00 0.00 C ATOM 142 O SER A 11 2.864 -0.447 -5.527 1.00 0.00 O ATOM 143 CB SER A 11 2.912 -3.595 -6.118 1.00 0.00 C ATOM 144 OG SER A 11 3.833 -3.856 -7.164 1.00 0.00 O ATOM 0 H SER A 11 1.280 -3.707 -7.999 1.00 0.00 H new ATOM 0 HA SER A 11 1.344 -2.227 -5.598 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.457 -3.370 -5.202 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.319 -4.489 -5.924 1.00 0.00 H new ATOM 0 HG SER A 11 4.412 -4.605 -6.911 1.00 0.00 H new ATOM 150 N PRO A 12 3.089 -0.384 -7.693 1.00 0.00 N ATOM 151 CA PRO A 12 3.739 0.930 -7.542 1.00 0.00 C ATOM 152 C PRO A 12 2.754 2.050 -7.159 1.00 0.00 C ATOM 153 O PRO A 12 3.164 3.109 -6.688 1.00 0.00 O ATOM 154 CB PRO A 12 4.370 1.199 -8.905 1.00 0.00 C ATOM 155 CG PRO A 12 4.701 -0.192 -9.419 1.00 0.00 C ATOM 156 CD PRO A 12 3.507 -1.018 -8.956 1.00 0.00 C ATOM 0 HA PRO A 12 4.465 0.917 -6.729 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.682 1.720 -9.571 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.262 1.819 -8.820 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.807 -0.207 -10.504 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.637 -0.565 -9.002 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.704 -1.003 -9.693 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.781 -2.062 -8.805 1.00 0.00 H new ATOM 164 N GLN A 13 1.444 1.837 -7.339 1.00 0.00 N ATOM 165 CA GLN A 13 0.450 2.856 -6.981 1.00 0.00 C ATOM 166 C GLN A 13 0.086 2.702 -5.494 1.00 0.00 C ATOM 167 O GLN A 13 -0.556 3.564 -4.901 1.00 0.00 O ATOM 168 CB GLN A 13 -0.812 2.679 -7.829 1.00 0.00 C ATOM 169 CG GLN A 13 -0.570 2.860 -9.331 1.00 0.00 C ATOM 170 CD GLN A 13 -0.112 4.271 -9.665 1.00 0.00 C ATOM 171 OE1 GLN A 13 -0.241 5.200 -8.869 1.00 0.00 O ATOM 172 NE2 GLN A 13 0.432 4.445 -10.855 1.00 0.00 N ATOM 0 H GLN A 13 1.051 0.979 -7.726 1.00 0.00 H new ATOM 0 HA GLN A 13 0.868 3.846 -7.164 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.222 1.685 -7.652 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.564 3.397 -7.501 1.00 0.00 H new ATOM 0 HG2 GLN A 13 0.182 2.145 -9.666 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.487 2.637 -9.876 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.525 3.655 -11.493 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.759 5.369 -11.136 1.00 0.00 H new ATOM 181 N CYS A 14 0.457 1.573 -4.898 1.00 0.00 N ATOM 182 CA CYS A 14 0.182 1.314 -3.483 1.00 0.00 C ATOM 183 C CYS A 14 1.337 1.920 -2.699 1.00 0.00 C ATOM 184 O CYS A 14 1.209 2.518 -1.630 1.00 0.00 O ATOM 185 CB CYS A 14 0.320 -0.196 -3.294 1.00 0.00 C ATOM 186 SG CYS A 14 0.162 -0.655 -1.569 1.00 0.00 S ATOM 0 H CYS A 14 0.951 0.818 -5.373 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.790 1.701 -3.176 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.443 -0.709 -3.880 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.288 -0.525 -3.673 1.00 0.00 H new ATOM 191 N LEU A 15 2.469 1.894 -3.382 1.00 0.00 N ATOM 192 CA LEU A 15 3.701 2.408 -2.805 1.00 0.00 C ATOM 193 C LEU A 15 3.800 3.923 -2.828 1.00 0.00 C ATOM 194 O LEU A 15 4.523 4.484 -2.006 1.00 0.00 O ATOM 195 CB LEU A 15 4.799 1.763 -3.669 1.00 0.00 C ATOM 196 CG LEU A 15 6.229 2.263 -3.437 1.00 0.00 C ATOM 197 CD1 LEU A 15 7.189 1.076 -3.413 1.00 0.00 C ATOM 198 CD2 LEU A 15 6.687 3.184 -4.570 1.00 0.00 C ATOM 0 H LEU A 15 2.561 1.526 -4.329 1.00 0.00 H new ATOM 0 HA LEU A 15 3.775 2.163 -1.746 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.781 0.687 -3.497 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.547 1.923 -4.717 1.00 0.00 H new ATOM 0 HG LEU A 15 6.234 2.805 -2.491 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.205 1.433 -3.248 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.908 0.397 -2.608 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.140 0.549 -4.366 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.705 3.522 -4.376 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.659 2.641 -5.514 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.024 4.047 -4.628 1.00 0.00 H new ATOM 210 N LYS A 16 2.995 4.604 -3.625 1.00 0.00 N ATOM 211 CA LYS A 16 3.098 6.067 -3.642 1.00 0.00 C ATOM 212 C LYS A 16 2.294 6.619 -2.445 1.00 0.00 C ATOM 213 O LYS A 16 2.947 7.301 -1.656 1.00 0.00 O ATOM 214 CB LYS A 16 2.797 6.619 -5.044 1.00 0.00 C ATOM 215 CG LYS A 16 2.651 8.140 -5.035 1.00 0.00 C ATOM 216 CD LYS A 16 2.508 8.663 -6.461 1.00 0.00 C ATOM 217 CE LYS A 16 2.367 10.183 -6.458 1.00 0.00 C ATOM 218 NZ LYS A 16 2.230 10.672 -7.838 1.00 0.00 N ATOM 0 H LYS A 16 2.292 4.200 -4.244 1.00 0.00 H new ATOM 0 HA LYS A 16 4.113 6.429 -3.480 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.598 6.335 -5.726 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.880 6.168 -5.423 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.780 8.426 -4.446 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.520 8.593 -4.559 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.378 8.373 -7.050 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.637 8.211 -6.935 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.497 10.476 -5.870 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.238 10.638 -5.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.134 11.708 -7.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.073 10.406 -8.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.386 10.249 -8.274 1.00 0.00 H new ATOM 231 N PRO A 17 1.013 6.384 -2.106 1.00 0.00 N ATOM 232 CA PRO A 17 0.474 7.022 -0.909 1.00 0.00 C ATOM 233 C PRO A 17 0.911 6.303 0.362 1.00 0.00 C ATOM 234 O PRO A 17 1.010 6.929 1.419 1.00 0.00 O ATOM 235 CB PRO A 17 -1.041 6.907 -1.070 1.00 0.00 C ATOM 236 CG PRO A 17 -1.252 6.766 -2.570 1.00 0.00 C ATOM 237 CD PRO A 17 -0.054 5.933 -3.007 1.00 0.00 C ATOM 0 HA PRO A 17 0.824 8.050 -0.813 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.434 6.045 -0.531 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.550 7.787 -0.678 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.195 6.269 -2.800 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.273 7.736 -3.068 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -0.246 4.865 -2.902 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.200 6.110 -4.052 1.00 0.00 H new ATOM 245 N CYS A 18 1.313 5.036 0.265 1.00 0.00 N ATOM 246 CA CYS A 18 1.717 4.355 1.498 1.00 0.00 C ATOM 247 C CYS A 18 3.123 4.750 1.908 1.00 0.00 C ATOM 248 O CYS A 18 3.431 4.758 3.096 1.00 0.00 O ATOM 249 CB CYS A 18 1.556 2.840 1.407 1.00 0.00 C ATOM 250 SG CYS A 18 1.225 2.206 3.064 1.00 0.00 S ATOM 0 H CYS A 18 1.368 4.488 -0.593 1.00 0.00 H new ATOM 0 HA CYS A 18 1.038 4.688 2.283 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.739 2.585 0.732 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.459 2.386 1.000 1.00 0.00 H new ATOM 255 N LYS A 19 3.961 5.231 0.993 1.00 0.00 N ATOM 256 CA LYS A 19 5.318 5.617 1.421 1.00 0.00 C ATOM 257 C LYS A 19 5.271 7.027 2.012 1.00 0.00 C ATOM 258 O LYS A 19 6.144 7.396 2.796 1.00 0.00 O ATOM 259 CB LYS A 19 6.298 5.570 0.250 1.00 0.00 C ATOM 260 CG LYS A 19 7.740 5.795 0.701 1.00 0.00 C ATOM 261 CD LYS A 19 8.688 5.623 -0.485 1.00 0.00 C ATOM 262 CE LYS A 19 10.135 5.921 -0.094 1.00 0.00 C ATOM 263 NZ LYS A 19 10.622 4.935 0.882 1.00 0.00 N ATOM 0 H LYS A 19 3.750 5.361 0.003 1.00 0.00 H new ATOM 0 HA LYS A 19 5.666 4.910 2.174 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.221 4.604 -0.249 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.024 6.330 -0.482 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.847 6.795 1.121 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.998 5.088 1.490 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.615 4.604 -0.865 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.384 6.288 -1.294 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.768 5.905 -0.981 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.204 6.923 0.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.648 5.048 1.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.143 5.083 1.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.420 3.975 0.536 1.00 0.00 H new ATOM 276 N ASP A 20 4.239 7.801 1.657 1.00 0.00 N ATOM 277 CA ASP A 20 4.093 9.164 2.175 1.00 0.00 C ATOM 278 C ASP A 20 3.268 9.149 3.450 1.00 0.00 C ATOM 279 O ASP A 20 3.244 10.085 4.248 1.00 0.00 O ATOM 280 CB ASP A 20 3.458 10.059 1.114 1.00 0.00 C ATOM 281 CG ASP A 20 3.326 11.486 1.621 1.00 0.00 C ATOM 282 OD1 ASP A 20 4.285 12.178 1.957 1.00 0.00 O ATOM 283 OD2 ASP A 20 2.019 11.897 1.657 1.00 0.00 O ATOM 0 H ASP A 20 3.499 7.509 1.019 1.00 0.00 H new ATOM 0 HA ASP A 20 5.076 9.569 2.414 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.065 10.044 0.209 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.475 9.671 0.845 1.00 0.00 H new ATOM 289 N ALA A 21 2.606 8.025 3.619 1.00 0.00 N ATOM 290 CA ALA A 21 1.754 7.814 4.795 1.00 0.00 C ATOM 291 C ALA A 21 2.483 7.269 6.019 1.00 0.00 C ATOM 292 O ALA A 21 1.854 7.008 7.043 1.00 0.00 O ATOM 293 CB ALA A 21 0.586 6.890 4.467 1.00 0.00 C ATOM 0 H ALA A 21 2.633 7.241 2.968 1.00 0.00 H new ATOM 0 HA ALA A 21 1.398 8.811 5.055 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.029 6.751 5.356 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.017 7.333 3.675 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.968 5.924 4.135 1.00 0.00 H new ATOM 299 N GLY A 22 3.787 7.075 5.935 1.00 0.00 N ATOM 300 CA GLY A 22 4.513 6.558 7.092 1.00 0.00 C ATOM 301 C GLY A 22 4.578 5.042 7.081 1.00 0.00 C ATOM 302 O GLY A 22 4.320 4.382 8.087 1.00 0.00 O ATOM 0 H GLY A 22 4.355 7.259 5.108 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.524 6.966 7.099 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.027 6.895 8.007 1.00 0.00 H new ATOM 306 N MET A 23 4.964 4.479 5.945 1.00 0.00 N ATOM 307 CA MET A 23 5.061 3.008 5.848 1.00 0.00 C ATOM 308 C MET A 23 6.182 2.772 4.842 1.00 0.00 C ATOM 309 O MET A 23 6.642 3.718 4.202 1.00 0.00 O ATOM 310 CB MET A 23 3.768 2.303 5.404 1.00 0.00 C ATOM 311 CG MET A 23 2.701 2.213 6.494 1.00 0.00 C ATOM 312 SD MET A 23 3.218 1.109 7.812 1.00 0.00 S ATOM 313 CE MET A 23 2.827 -0.440 6.992 1.00 0.00 C ATOM 0 H MET A 23 5.211 4.988 5.096 1.00 0.00 H new ATOM 0 HA MET A 23 5.252 2.581 6.833 1.00 0.00 H new ATOM 0 HB2 MET A 23 3.353 2.834 4.547 1.00 0.00 H new ATOM 0 HB3 MET A 23 4.013 1.296 5.067 1.00 0.00 H new ATOM 0 HG2 MET A 23 2.508 3.205 6.901 1.00 0.00 H new ATOM 0 HG3 MET A 23 1.765 1.857 6.063 1.00 0.00 H new ATOM 0 HE1 MET A 23 2.785 -1.242 7.729 1.00 0.00 H new ATOM 0 HE2 MET A 23 1.861 -0.354 6.494 1.00 0.00 H new ATOM 0 HE3 MET A 23 3.597 -0.666 6.255 1.00 0.00 H new ATOM 323 N ARG A 24 6.645 1.532 4.712 1.00 0.00 N ATOM 324 CA ARG A 24 7.731 1.258 3.771 1.00 0.00 C ATOM 325 C ARG A 24 7.212 1.031 2.357 1.00 0.00 C ATOM 326 O ARG A 24 6.545 1.869 1.752 1.00 0.00 O ATOM 327 CB ARG A 24 8.599 0.118 4.352 1.00 0.00 C ATOM 328 CG ARG A 24 9.157 0.366 5.762 1.00 0.00 C ATOM 329 CD ARG A 24 10.121 1.550 5.837 1.00 0.00 C ATOM 330 NE ARG A 24 10.650 1.657 7.197 1.00 0.00 N ATOM 331 CZ ARG A 24 11.510 2.621 7.486 1.00 0.00 C ATOM 332 NH1 ARG A 24 11.895 3.484 6.562 1.00 0.00 N ATOM 333 NH2 ARG A 24 11.990 2.721 8.711 1.00 0.00 N ATOM 0 H ARG A 24 6.300 0.722 5.228 1.00 0.00 H new ATOM 0 HA ARG A 24 8.379 2.127 3.658 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.004 -0.795 4.371 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.435 -0.060 3.675 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.327 0.539 6.447 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.670 -0.533 6.104 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.937 1.415 5.127 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.607 2.471 5.561 1.00 0.00 H new ATOM 0 HE ARG A 24 10.359 0.995 7.916 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.529 3.412 5.613 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.558 4.222 6.798 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.698 2.058 9.429 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.653 3.462 8.940 1.00 0.00 H new ATOM 346 N PHE A 25 7.545 -0.120 1.831 1.00 0.00 N ATOM 347 CA PHE A 25 7.121 -0.458 0.473 1.00 0.00 C ATOM 348 C PHE A 25 5.653 -0.816 0.373 1.00 0.00 C ATOM 349 O PHE A 25 4.993 -1.211 1.332 1.00 0.00 O ATOM 350 CB PHE A 25 7.927 -1.627 -0.077 1.00 0.00 C ATOM 351 CG PHE A 25 9.347 -1.613 0.436 1.00 0.00 C ATOM 352 CD1 PHE A 25 10.214 -0.695 -0.013 1.00 0.00 C ATOM 353 CD2 PHE A 25 9.743 -2.524 1.337 1.00 0.00 C ATOM 354 CE1 PHE A 25 11.475 -0.686 0.439 1.00 0.00 C ATOM 355 CE2 PHE A 25 11.005 -2.514 1.789 1.00 0.00 C ATOM 356 CZ PHE A 25 11.871 -1.596 1.340 1.00 0.00 C ATOM 0 H PHE A 25 8.098 -0.836 2.302 1.00 0.00 H new ATOM 0 HA PHE A 25 7.296 0.445 -0.113 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.447 -2.565 0.204 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.933 -1.585 -1.166 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.896 0.038 -0.740 1.00 0.00 H new ATOM 0 HD2 PHE A 25 9.046 -3.265 1.698 1.00 0.00 H new ATOM 0 HE1 PHE A 25 12.173 0.055 0.077 1.00 0.00 H new ATOM 0 HE2 PHE A 25 11.324 -3.247 2.516 1.00 0.00 H new ATOM 0 HZ PHE A 25 12.888 -1.589 1.704 1.00 0.00 H new ATOM 366 N GLY A 26 5.186 -0.705 -0.855 1.00 0.00 N ATOM 367 CA GLY A 26 3.790 -1.003 -1.161 1.00 0.00 C ATOM 368 C GLY A 26 3.634 -2.399 -1.726 1.00 0.00 C ATOM 369 O GLY A 26 4.508 -2.941 -2.402 1.00 0.00 O ATOM 0 H GLY A 26 5.745 -0.413 -1.657 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.189 -0.906 -0.257 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.409 -0.274 -1.877 1.00 0.00 H new ATOM 373 N LYS A 27 2.479 -2.959 -1.433 1.00 0.00 N ATOM 374 CA LYS A 27 2.165 -4.304 -1.907 1.00 0.00 C ATOM 375 C LYS A 27 0.677 -4.279 -2.200 1.00 0.00 C ATOM 376 O LYS A 27 -0.150 -4.209 -1.293 1.00 0.00 O ATOM 377 CB LYS A 27 2.512 -5.324 -0.823 1.00 0.00 C ATOM 378 CG LYS A 27 2.257 -6.753 -1.299 1.00 0.00 C ATOM 379 CD LYS A 27 2.687 -7.750 -0.227 1.00 0.00 C ATOM 380 CE LYS A 27 2.440 -9.180 -0.700 1.00 0.00 C ATOM 381 NZ LYS A 27 2.859 -10.128 0.342 1.00 0.00 N ATOM 0 H LYS A 27 1.747 -2.517 -0.877 1.00 0.00 H new ATOM 0 HA LYS A 27 2.733 -4.589 -2.793 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.559 -5.215 -0.540 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.918 -5.125 0.069 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.199 -6.885 -1.526 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.806 -6.940 -2.222 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.744 -7.614 0.002 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.134 -7.564 0.694 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.383 -9.320 -0.928 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.993 -9.369 -1.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.689 -11.101 0.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.872 -10.001 0.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.313 -9.954 1.210 1.00 0.00 H new ATOM 394 N CYS A 28 0.321 -4.310 -3.473 1.00 0.00 N ATOM 395 CA CYS A 28 -1.102 -4.283 -3.793 1.00 0.00 C ATOM 396 C CYS A 28 -1.712 -5.644 -3.523 1.00 0.00 C ATOM 397 O CYS A 28 -1.114 -6.686 -3.790 1.00 0.00 O ATOM 398 CB CYS A 28 -1.330 -3.854 -5.233 1.00 0.00 C ATOM 399 SG CYS A 28 -3.089 -3.625 -5.547 1.00 0.00 S ATOM 0 H CYS A 28 0.958 -4.352 -4.268 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.592 -3.548 -3.155 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.794 -2.926 -5.432 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.928 -4.606 -5.912 1.00 0.00 H new ATOM 404 N MET A 29 -2.916 -5.645 -2.986 1.00 0.00 N ATOM 405 CA MET A 29 -3.550 -6.933 -2.704 1.00 0.00 C ATOM 406 C MET A 29 -5.051 -6.764 -2.521 1.00 0.00 C ATOM 407 O MET A 29 -5.504 -5.952 -1.713 1.00 0.00 O ATOM 408 CB MET A 29 -2.922 -7.525 -1.439 1.00 0.00 C ATOM 409 CG MET A 29 -3.438 -8.931 -1.126 1.00 0.00 C ATOM 410 SD MET A 29 -3.094 -10.032 -2.507 1.00 0.00 S ATOM 411 CE MET A 29 -3.782 -11.553 -1.833 1.00 0.00 C ATOM 0 H MET A 29 -3.459 -4.817 -2.743 1.00 0.00 H new ATOM 0 HA MET A 29 -3.390 -7.608 -3.545 1.00 0.00 H new ATOM 0 HB2 MET A 29 -1.839 -7.558 -1.557 1.00 0.00 H new ATOM 0 HB3 MET A 29 -3.131 -6.869 -0.594 1.00 0.00 H new ATOM 0 HG2 MET A 29 -2.962 -9.309 -0.221 1.00 0.00 H new ATOM 0 HG3 MET A 29 -4.510 -8.900 -0.933 1.00 0.00 H new ATOM 0 HE1 MET A 29 -3.660 -12.359 -2.556 1.00 0.00 H new ATOM 0 HE2 MET A 29 -3.261 -11.811 -0.911 1.00 0.00 H new ATOM 0 HE3 MET A 29 -4.842 -11.411 -1.623 1.00 0.00 H new ATOM 421 N ASN A 30 -5.797 -7.528 -3.320 1.00 0.00 N ATOM 422 CA ASN A 30 -7.269 -7.503 -3.281 1.00 0.00 C ATOM 423 C ASN A 30 -7.884 -6.119 -3.448 1.00 0.00 C ATOM 424 O ASN A 30 -8.802 -5.755 -2.714 1.00 0.00 O ATOM 425 CB ASN A 30 -7.719 -8.089 -1.945 1.00 0.00 C ATOM 426 CG ASN A 30 -7.176 -9.498 -1.769 1.00 0.00 C ATOM 427 OD1 ASN A 30 -6.897 -10.210 -2.732 1.00 0.00 O ATOM 428 ND2 ASN A 30 -7.020 -9.916 -0.526 1.00 0.00 N ATOM 0 H ASN A 30 -5.409 -8.176 -4.006 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.616 -8.088 -4.133 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.373 -7.455 -1.129 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -8.808 -8.104 -1.897 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -6.659 -10.853 -0.344 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.260 -9.302 0.252 1.00 0.00 H new ATOM 435 N ARG A 31 -7.344 -5.339 -4.380 1.00 0.00 N ATOM 436 CA ARG A 31 -7.841 -3.980 -4.632 1.00 0.00 C ATOM 437 C ARG A 31 -7.689 -3.076 -3.404 1.00 0.00 C ATOM 438 O ARG A 31 -8.548 -2.241 -3.129 1.00 0.00 O ATOM 439 CB ARG A 31 -9.280 -3.966 -5.155 1.00 0.00 C ATOM 440 CG ARG A 31 -9.400 -4.705 -6.487 1.00 0.00 C ATOM 441 CD ARG A 31 -10.827 -4.594 -7.026 1.00 0.00 C ATOM 442 NE ARG A 31 -10.983 -5.345 -8.281 1.00 0.00 N ATOM 443 CZ ARG A 31 -10.658 -4.837 -9.470 1.00 0.00 C ATOM 444 NH1 ARG A 31 -10.168 -3.616 -9.614 1.00 0.00 N ATOM 445 NH2 ARG A 31 -10.831 -5.581 -10.546 1.00 0.00 N ATOM 0 H ARG A 31 -6.564 -5.619 -4.975 1.00 0.00 H new ATOM 0 HA ARG A 31 -7.212 -3.571 -5.423 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.939 -4.429 -4.421 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.613 -2.936 -5.278 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.698 -4.287 -7.208 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.134 -5.754 -6.355 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -11.529 -4.973 -6.283 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.074 -3.546 -7.194 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.355 -6.294 -8.240 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.026 -3.024 -8.796 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.933 -3.267 -10.543 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.207 -6.525 -10.458 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.589 -5.212 -11.466 1.00 0.00 H new ATOM 458 N LYS A 32 -6.601 -3.220 -2.657 1.00 0.00 N ATOM 459 CA LYS A 32 -6.408 -2.376 -1.478 1.00 0.00 C ATOM 460 C LYS A 32 -4.904 -2.294 -1.279 1.00 0.00 C ATOM 461 O LYS A 32 -4.190 -3.282 -1.438 1.00 0.00 O ATOM 462 CB LYS A 32 -7.023 -2.973 -0.208 1.00 0.00 C ATOM 463 CG LYS A 32 -8.475 -2.555 0.043 1.00 0.00 C ATOM 464 CD LYS A 32 -9.482 -3.629 -0.360 1.00 0.00 C ATOM 465 CE LYS A 32 -10.881 -3.234 0.103 1.00 0.00 C ATOM 466 NZ LYS A 32 -11.845 -4.275 -0.280 1.00 0.00 N ATOM 0 H LYS A 32 -5.856 -3.893 -2.837 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.890 -1.412 -1.640 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -6.975 -4.060 -0.271 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.418 -2.677 0.649 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.603 -2.323 1.100 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.685 -1.641 -0.512 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.472 -3.761 -1.442 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.201 -4.586 0.080 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.891 -3.097 1.184 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.166 -2.281 -0.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.797 -4.001 0.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.844 -4.386 -1.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.578 -5.176 0.165 1.00 0.00 H new ATOM 479 N CYS A 33 -4.402 -1.123 -0.929 1.00 0.00 N ATOM 480 CA CYS A 33 -2.965 -1.008 -0.732 1.00 0.00 C ATOM 481 C CYS A 33 -2.510 -1.443 0.640 1.00 0.00 C ATOM 482 O CYS A 33 -2.789 -0.826 1.666 1.00 0.00 O ATOM 483 CB CYS A 33 -2.615 0.456 -0.847 1.00 0.00 C ATOM 484 SG CYS A 33 -0.861 0.745 -0.596 1.00 0.00 S ATOM 0 H CYS A 33 -4.940 -0.269 -0.780 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.483 -1.647 -1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.906 0.823 -1.831 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.186 1.025 -0.113 1.00 0.00 H new ATOM 489 N HIS A 34 -1.824 -2.558 0.589 1.00 0.00 N ATOM 490 CA HIS A 34 -1.270 -3.153 1.810 1.00 0.00 C ATOM 491 C HIS A 34 0.165 -2.662 1.803 1.00 0.00 C ATOM 492 O HIS A 34 0.650 -2.272 0.744 1.00 0.00 O ATOM 493 CB HIS A 34 -1.308 -4.681 1.801 1.00 0.00 C ATOM 494 CG HIS A 34 -2.646 -5.209 2.265 1.00 0.00 C ATOM 495 ND1 HIS A 34 -2.825 -5.924 3.441 1.00 0.00 N ATOM 496 CD2 HIS A 34 -3.849 -5.075 1.564 1.00 0.00 C ATOM 497 CE1 HIS A 34 -4.174 -6.162 3.330 1.00 0.00 C ATOM 498 NE2 HIS A 34 -4.871 -5.700 2.246 1.00 0.00 N ATOM 0 H HIS A 34 -1.630 -3.077 -0.267 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.840 -2.869 2.694 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.103 -5.044 0.794 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -0.520 -5.069 2.447 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -3.961 -4.556 0.623 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -4.687 -6.716 4.102 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -5.859 -5.792 2.011 1.00 0.00 H new ATOM 506 N CYS A 35 0.842 -2.639 2.945 1.00 0.00 N ATOM 507 CA CYS A 35 2.235 -2.167 2.947 1.00 0.00 C ATOM 508 C CYS A 35 3.028 -2.984 3.961 1.00 0.00 C ATOM 509 O CYS A 35 2.466 -3.775 4.718 1.00 0.00 O ATOM 510 CB CYS A 35 2.368 -0.656 3.167 1.00 0.00 C ATOM 511 SG CYS A 35 0.819 0.247 3.011 1.00 0.00 S ATOM 0 H CYS A 35 0.474 -2.928 3.852 1.00 0.00 H new ATOM 0 HA CYS A 35 2.654 -2.326 1.953 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.781 -0.479 4.160 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.083 -0.256 2.448 1.00 0.00 H new ATOM 516 N THR A 36 4.341 -2.794 3.971 1.00 0.00 N ATOM 517 CA THR A 36 5.181 -3.551 4.908 1.00 0.00 C ATOM 518 C THR A 36 5.459 -2.770 6.215 1.00 0.00 C ATOM 519 O THR A 36 6.114 -1.732 6.123 1.00 0.00 O ATOM 520 CB THR A 36 6.505 -3.767 4.176 1.00 0.00 C ATOM 521 OG1 THR A 36 6.233 -4.359 2.914 1.00 0.00 O ATOM 522 CG2 THR A 36 7.440 -4.692 4.955 1.00 0.00 C ATOM 0 H THR A 36 4.841 -2.145 3.364 1.00 0.00 H new ATOM 0 HA THR A 36 4.682 -4.476 5.195 1.00 0.00 H new ATOM 0 HB THR A 36 6.995 -2.800 4.066 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.074 -4.502 2.432 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.370 -4.820 4.401 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.656 -4.254 5.930 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.962 -5.662 5.091 1.00 0.00 H new ATOM 530 N PRO A 37 5.073 -3.148 7.444 1.00 0.00 N ATOM 531 CA PRO A 37 5.396 -2.329 8.612 1.00 0.00 C ATOM 532 C PRO A 37 6.867 -2.418 8.963 1.00 0.00 C ATOM 533 O PRO A 37 7.350 -3.446 9.438 1.00 0.00 O ATOM 534 CB PRO A 37 4.519 -2.934 9.708 1.00 0.00 C ATOM 535 CG PRO A 37 4.292 -4.375 9.261 1.00 0.00 C ATOM 536 CD PRO A 37 4.175 -4.264 7.745 1.00 0.00 C ATOM 0 HA PRO A 37 5.211 -1.266 8.455 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.012 -2.892 10.679 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.577 -2.395 9.805 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.120 -5.021 9.553 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.389 -4.795 9.703 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.485 -5.182 7.245 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.152 -4.059 7.430 1.00 0.00 H new ATOM 544 N LYS A 38 7.551 -1.307 8.710 1.00 0.00 N ATOM 545 CA LYS A 38 8.990 -1.214 8.991 1.00 0.00 C ATOM 546 C LYS A 38 9.780 -2.267 8.216 1.00 0.00 C ATOM 547 O LYS A 38 9.292 -2.970 7.333 1.00 0.00 O ATOM 548 CB LYS A 38 9.270 -1.295 10.496 1.00 0.00 C ATOM 549 CG LYS A 38 8.590 -0.161 11.263 1.00 0.00 C ATOM 550 CD LYS A 38 9.011 -0.204 12.731 1.00 0.00 C ATOM 551 CE LYS A 38 8.289 0.864 13.552 1.00 0.00 C ATOM 552 NZ LYS A 38 8.691 2.210 13.119 1.00 0.00 N ATOM 553 OXT LYS A 38 11.091 -2.320 8.611 1.00 0.00 O ATOM 0 H LYS A 38 7.141 -0.461 8.314 1.00 0.00 H new ATOM 0 HA LYS A 38 9.329 -0.237 8.647 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.920 -2.254 10.879 1.00 0.00 H new ATOM 0 HB3 LYS A 38 10.346 -1.256 10.668 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.861 0.800 10.825 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.507 -0.254 11.183 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.795 -1.189 13.144 1.00 0.00 H new ATOM 0 HD3 LYS A 38 10.088 -0.056 12.806 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.211 0.748 13.442 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.517 0.733 14.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 8.326 2.914 13.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 9.729 2.268 13.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 8.303 2.401 12.173 1.00 0.00 H new