USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 214 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 5 ASN : amide:sc= -0.109 K(o=-0.11,f=-2.3) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 CYS SG : rot -108:sc= 0.00442 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= -0.126 USER MOD Single : A 13 GLN : amide:sc= -0.0823 X(o=-0.082,f=-0.082) USER MOD Single : A 16 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 23 MET CE :methyl 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 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N GLU A 3 2.078 0.782 7.001 1.00 1.00 N ATOM 24 CA GLU A 3 1.028 0.046 6.330 1.00 1.00 C ATOM 25 C GLU A 3 -0.188 0.895 6.472 1.00 1.00 C ATOM 26 O GLU A 3 -0.250 1.715 7.399 1.00 1.00 O ATOM 27 CB GLU A 3 0.816 -1.325 6.986 1.00 1.00 C ATOM 28 CG GLU A 3 0.788 -1.272 8.508 1.00 1.00 C ATOM 29 CD GLU A 3 0.381 -2.592 9.136 1.00 1.00 C ATOM 30 OE1 GLU A 3 0.995 -2.980 10.153 1.00 1.00 O ATOM 31 OE2 GLU A 3 -0.553 -3.237 8.613 1.00 1.00 O ATOM 0 HA GLU A 3 1.270 -0.150 5.285 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -0.122 -1.749 6.628 1.00 1.00 H new ATOM 0 HB3 GLU A 3 1.612 -1.998 6.668 1.00 1.00 H new ATOM 0 HG2 GLU A 3 1.775 -0.989 8.875 1.00 1.00 H new ATOM 0 HG3 GLU A 3 0.094 -0.494 8.827 1.00 1.00 H new ATOM 38 N ILE A 4 -1.139 0.737 5.617 1.00 1.00 N ATOM 39 CA ILE A 4 -2.348 1.490 5.768 1.00 1.00 C ATOM 40 C ILE A 4 -3.506 0.533 5.623 1.00 1.00 C ATOM 41 O ILE A 4 -3.386 -0.419 4.846 1.00 1.00 O ATOM 42 CB ILE A 4 -2.453 2.612 4.704 1.00 1.00 C ATOM 43 CG1 ILE A 4 -2.547 2.003 3.285 1.00 1.00 C ATOM 44 CG2 ILE A 4 -1.262 3.552 4.805 1.00 1.00 C ATOM 45 CD1 ILE A 4 -2.709 3.014 2.179 1.00 1.00 C ATOM 0 H ILE A 4 -1.111 0.105 4.817 1.00 1.00 H new ATOM 0 HA ILE A 4 -2.358 1.970 6.746 1.00 1.00 H new ATOM 0 HB ILE A 4 -3.360 3.186 4.893 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -1.648 1.417 3.095 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -3.390 1.313 3.255 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -1.351 4.334 4.051 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -1.239 4.005 5.796 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -0.342 2.992 4.640 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -2.766 2.498 1.220 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -3.624 3.585 2.339 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -1.854 3.691 2.177 1.00 1.00 H new ATOM 57 N ASN A 5 -4.618 0.733 6.332 1.00 1.00 N ATOM 58 CA ASN A 5 -5.694 -0.204 6.119 1.00 1.00 C ATOM 59 C ASN A 5 -6.395 0.239 4.857 1.00 1.00 C ATOM 60 O ASN A 5 -7.106 1.243 4.829 1.00 1.00 O ATOM 61 CB ASN A 5 -6.670 -0.207 7.301 1.00 1.00 C ATOM 62 CG ASN A 5 -6.011 -0.606 8.608 1.00 1.00 C ATOM 63 OD1 ASN A 5 -4.902 -1.136 8.620 1.00 1.00 O ATOM 64 ND2 ASN A 5 -6.697 -0.353 9.718 1.00 1.00 N ATOM 0 H ASN A 5 -4.783 1.479 7.007 1.00 1.00 H new ATOM 0 HA ASN A 5 -5.310 -1.220 6.029 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -7.107 0.786 7.408 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -7.489 -0.894 7.088 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -6.306 -0.601 10.627 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -7.615 0.089 9.661 1.00 1.00 H new ATOM 71 N VAL A 6 -6.179 -0.540 3.811 1.00 1.00 N ATOM 72 CA VAL A 6 -6.774 -0.285 2.524 1.00 1.00 C ATOM 73 C VAL A 6 -7.166 -1.614 1.880 1.00 1.00 C ATOM 74 O VAL A 6 -6.466 -2.613 2.052 1.00 1.00 O ATOM 75 CB VAL A 6 -5.842 0.609 1.613 1.00 1.00 C ATOM 76 CG1 VAL A 6 -6.044 0.340 0.122 1.00 1.00 C ATOM 77 CG2 VAL A 6 -6.119 2.077 1.906 1.00 1.00 C ATOM 0 H VAL A 6 -5.583 -1.368 3.837 1.00 1.00 H new ATOM 0 HA VAL A 6 -7.684 0.302 2.651 1.00 1.00 H new ATOM 0 HB VAL A 6 -4.809 0.354 1.849 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -5.379 0.981 -0.457 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -5.819 -0.705 -0.093 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -7.078 0.551 -0.149 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -5.479 2.700 1.281 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -7.164 2.300 1.691 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -5.912 2.284 2.956 1.00 1.00 H new ATOM 87 N LYS A 7 -8.271 -1.638 1.150 1.00 1.00 N ATOM 88 CA LYS A 7 -8.682 -2.864 0.485 1.00 1.00 C ATOM 89 C LYS A 7 -7.858 -3.015 -0.786 1.00 1.00 C ATOM 90 O LYS A 7 -7.978 -2.212 -1.710 1.00 1.00 O ATOM 91 CB LYS A 7 -10.181 -2.833 0.161 1.00 1.00 C ATOM 92 CG LYS A 7 -10.823 -4.215 0.092 1.00 1.00 C ATOM 93 CD LYS A 7 -11.748 -4.477 1.280 1.00 1.00 C ATOM 94 CE LYS A 7 -12.550 -5.757 1.087 1.00 1.00 C ATOM 95 NZ LYS A 7 -13.928 -5.644 1.643 1.00 1.00 N ATOM 0 H LYS A 7 -8.888 -0.839 1.005 1.00 1.00 H new ATOM 0 HA LYS A 7 -8.511 -3.717 1.142 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -10.695 -2.241 0.918 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -10.327 -2.326 -0.793 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -11.389 -4.306 -0.835 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -10.043 -4.976 0.065 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -11.158 -4.550 2.194 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -12.428 -3.635 1.406 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -12.606 -5.992 0.024 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -12.032 -6.585 1.570 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -14.438 -6.537 1.490 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -13.876 -5.445 2.663 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -14.433 -4.871 1.165 1.00 1.00 H new ATOM 109 N CYS A 8 -7.020 -4.050 -0.833 1.00 1.00 N ATOM 110 CA CYS A 8 -6.158 -4.267 -1.991 1.00 1.00 C ATOM 111 C CYS A 8 -6.323 -5.661 -2.564 1.00 1.00 C ATOM 112 O CYS A 8 -6.747 -6.601 -1.894 1.00 1.00 O ATOM 113 CB CYS A 8 -4.656 -4.031 -1.643 1.00 1.00 C ATOM 114 SG CYS A 8 -3.772 -5.430 -0.855 1.00 1.00 S ATOM 0 H CYS A 8 -6.921 -4.743 -0.091 1.00 1.00 H new ATOM 0 HA CYS A 8 -6.468 -3.539 -2.741 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -4.130 -3.768 -2.561 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -4.590 -3.168 -0.980 1.00 1.00 H new ATOM 0 HG CYS A 8 -3.547 -5.152 0.395 1.00 1.00 H new ATOM 119 N SER A 9 -5.977 -5.748 -3.825 1.00 1.00 N ATOM 120 CA SER A 9 -5.993 -6.978 -4.563 1.00 1.00 C ATOM 121 C SER A 9 -4.779 -6.922 -5.470 1.00 1.00 C ATOM 122 O SER A 9 -4.653 -6.002 -6.271 1.00 1.00 O ATOM 123 CB SER A 9 -7.304 -7.040 -5.344 1.00 1.00 C ATOM 124 OG SER A 9 -7.119 -7.504 -6.672 1.00 1.00 O ATOM 0 H SER A 9 -5.670 -4.946 -4.375 1.00 1.00 H new ATOM 0 HA SER A 9 -5.944 -7.871 -3.940 1.00 1.00 H new ATOM 0 HB2 SER A 9 -8.002 -7.698 -4.826 1.00 1.00 H new ATOM 0 HB3 SER A 9 -7.757 -6.049 -5.368 1.00 1.00 H new ATOM 0 HG SER A 9 -7.983 -7.529 -7.133 1.00 1.00 H new ATOM 130 N GLY A 10 -3.914 -7.915 -5.400 1.00 1.00 N ATOM 131 CA GLY A 10 -2.703 -7.844 -6.189 1.00 1.00 C ATOM 132 C GLY A 10 -1.830 -6.685 -5.724 1.00 1.00 C ATOM 133 O GLY A 10 -2.284 -5.842 -4.955 1.00 1.00 O ATOM 0 H GLY A 10 -4.021 -8.752 -4.826 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -2.151 -8.780 -6.103 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.955 -7.718 -7.242 1.00 1.00 H new ATOM 137 N SER A 11 -0.596 -6.626 -6.199 1.00 1.00 N ATOM 138 CA SER A 11 0.335 -5.570 -5.798 1.00 1.00 C ATOM 139 C SER A 11 -0.072 -4.155 -6.260 1.00 1.00 C ATOM 140 O SER A 11 -0.117 -3.222 -5.449 1.00 1.00 O ATOM 141 CB SER A 11 1.738 -5.895 -6.317 1.00 1.00 C ATOM 142 OG SER A 11 1.678 -6.671 -7.502 1.00 1.00 O ATOM 0 H SER A 11 -0.210 -7.296 -6.864 1.00 1.00 H new ATOM 0 HA SER A 11 0.315 -5.550 -4.708 1.00 1.00 H new ATOM 0 HB2 SER A 11 2.280 -4.970 -6.512 1.00 1.00 H new ATOM 0 HB3 SER A 11 2.295 -6.436 -5.552 1.00 1.00 H new ATOM 0 HG SER A 11 2.587 -6.863 -7.813 1.00 1.00 H new ATOM 148 N PRO A 12 -0.381 -3.957 -7.555 1.00 1.00 N ATOM 149 CA PRO A 12 -0.731 -2.639 -8.111 1.00 1.00 C ATOM 150 C PRO A 12 -1.949 -1.957 -7.503 1.00 1.00 C ATOM 151 O PRO A 12 -2.023 -0.728 -7.489 1.00 1.00 O ATOM 152 CB PRO A 12 -0.930 -2.914 -9.573 1.00 1.00 C ATOM 153 CG PRO A 12 -1.453 -4.233 -9.458 1.00 1.00 C ATOM 154 CD PRO A 12 -0.478 -4.956 -8.603 1.00 1.00 C ATOM 0 HA PRO A 12 0.059 -1.922 -7.887 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -1.626 -2.220 -10.045 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -0.002 -2.873 -10.144 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -2.445 -4.227 -9.007 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -1.549 -4.707 -10.435 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -0.850 -5.917 -8.247 1.00 1.00 H new ATOM 0 HD3 PRO A 12 0.472 -5.147 -9.103 1.00 1.00 H new ATOM 162 N GLN A 13 -2.907 -2.731 -7.005 1.00 1.00 N ATOM 163 CA GLN A 13 -4.095 -2.138 -6.400 1.00 1.00 C ATOM 164 C GLN A 13 -3.713 -1.327 -5.169 1.00 1.00 C ATOM 165 O GLN A 13 -4.364 -0.335 -4.855 1.00 1.00 O ATOM 166 CB GLN A 13 -5.117 -3.202 -6.034 1.00 1.00 C ATOM 167 CG GLN A 13 -5.852 -3.778 -7.239 1.00 1.00 C ATOM 168 CD GLN A 13 -6.825 -2.794 -7.862 1.00 1.00 C ATOM 169 OE1 GLN A 13 -7.813 -2.400 -7.241 1.00 1.00 O ATOM 170 NE2 GLN A 13 -6.550 -2.393 -9.098 1.00 1.00 N ATOM 0 H GLN A 13 -2.887 -3.751 -7.007 1.00 1.00 H new ATOM 0 HA GLN A 13 -4.550 -1.474 -7.135 1.00 1.00 H new ATOM 0 HB2 GLN A 13 -4.614 -4.011 -5.504 1.00 1.00 H new ATOM 0 HB3 GLN A 13 -5.845 -2.774 -5.345 1.00 1.00 H new ATOM 0 HG2 GLN A 13 -5.124 -4.086 -7.989 1.00 1.00 H new ATOM 0 HG3 GLN A 13 -6.394 -4.673 -6.934 1.00 1.00 H new ATOM 0 HE21 GLN A 13 -5.720 -2.745 -9.576 1.00 1.00 H new ATOM 0 HE22 GLN A 13 -7.169 -1.733 -9.570 1.00 1.00 H new ATOM 179 N CYS A 14 -2.673 -1.774 -4.457 1.00 1.00 N ATOM 180 CA CYS A 14 -2.180 -1.052 -3.282 1.00 1.00 C ATOM 181 C CYS A 14 -1.236 0.069 -3.731 1.00 1.00 C ATOM 182 O CYS A 14 -1.028 1.054 -3.018 1.00 1.00 O ATOM 183 CB CYS A 14 -1.473 -1.996 -2.300 1.00 1.00 C ATOM 184 SG CYS A 14 -1.030 -1.232 -0.696 1.00 1.00 S ATOM 0 H CYS A 14 -2.159 -2.628 -4.673 1.00 1.00 H new ATOM 0 HA CYS A 14 -3.032 -0.618 -2.758 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -2.118 -2.855 -2.113 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -0.566 -2.375 -2.770 1.00 1.00 H new ATOM 189 N LEU A 15 -0.649 -0.087 -4.918 1.00 1.00 N ATOM 190 CA LEU A 15 0.219 0.947 -5.462 1.00 1.00 C ATOM 191 C LEU A 15 -0.566 2.252 -5.650 1.00 1.00 C ATOM 192 O LEU A 15 -0.012 3.342 -5.514 1.00 1.00 O ATOM 193 CB LEU A 15 0.817 0.500 -6.804 1.00 1.00 C ATOM 194 CG LEU A 15 2.211 -0.129 -6.723 1.00 1.00 C ATOM 195 CD1 LEU A 15 2.494 -0.957 -7.968 1.00 1.00 C ATOM 196 CD2 LEU A 15 3.270 0.949 -6.547 1.00 1.00 C ATOM 0 H LEU A 15 -0.759 -0.909 -5.511 1.00 1.00 H new ATOM 0 HA LEU A 15 1.033 1.118 -4.757 1.00 1.00 H new ATOM 0 HB2 LEU A 15 0.139 -0.219 -7.264 1.00 1.00 H new ATOM 0 HB3 LEU A 15 0.864 1.364 -7.467 1.00 1.00 H new ATOM 0 HG LEU A 15 2.243 -0.789 -5.856 1.00 1.00 H new ATOM 0 HD11 LEU A 15 3.489 -1.397 -7.894 1.00 1.00 H new ATOM 0 HD12 LEU A 15 1.752 -1.751 -8.054 1.00 1.00 H new ATOM 0 HD13 LEU A 15 2.445 -0.317 -8.849 1.00 1.00 H new ATOM 0 HD21 LEU A 15 4.255 0.486 -6.491 1.00 1.00 H new ATOM 0 HD22 LEU A 15 3.238 1.632 -7.396 1.00 1.00 H new ATOM 0 HD23 LEU A 15 3.077 1.502 -5.628 1.00 1.00 H new ATOM 208 N LYS A 16 -1.860 2.130 -5.966 1.00 1.00 N ATOM 209 CA LYS A 16 -2.702 3.306 -6.184 1.00 1.00 C ATOM 210 C LYS A 16 -2.938 4.109 -4.902 1.00 1.00 C ATOM 211 O LYS A 16 -2.690 5.314 -4.885 1.00 1.00 O ATOM 212 CB LYS A 16 -4.043 2.905 -6.811 1.00 1.00 C ATOM 213 CG LYS A 16 -4.553 3.909 -7.843 1.00 1.00 C ATOM 214 CD LYS A 16 -5.495 3.260 -8.847 1.00 1.00 C ATOM 215 CE LYS A 16 -6.314 4.301 -9.597 1.00 1.00 C ATOM 216 NZ LYS A 16 -7.085 3.701 -10.722 1.00 1.00 N ATOM 0 H LYS A 16 -2.341 1.237 -6.075 1.00 1.00 H new ATOM 0 HA LYS A 16 -2.161 3.953 -6.874 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -3.937 1.929 -7.285 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -4.787 2.796 -6.022 1.00 1.00 H new ATOM 0 HG2 LYS A 16 -5.069 4.723 -7.334 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -3.707 4.349 -8.371 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -4.919 2.668 -9.558 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -6.164 2.573 -8.328 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -7.002 4.788 -8.906 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -5.650 5.074 -9.984 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -7.628 4.444 -11.206 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -6.428 3.258 -11.396 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -7.737 2.981 -10.351 1.00 1.00 H new ATOM 230 N PRO A 17 -3.416 3.481 -3.804 1.00 1.00 N ATOM 231 CA PRO A 17 -3.627 4.209 -2.544 1.00 1.00 C ATOM 232 C PRO A 17 -2.338 4.897 -2.067 1.00 1.00 C ATOM 233 O PRO A 17 -2.357 6.052 -1.605 1.00 1.00 O ATOM 234 CB PRO A 17 -4.079 3.110 -1.550 1.00 1.00 C ATOM 235 CG PRO A 17 -3.805 1.808 -2.237 1.00 1.00 C ATOM 236 CD PRO A 17 -3.857 2.076 -3.711 1.00 1.00 C ATOM 0 HA PRO A 17 -4.358 5.011 -2.645 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.530 3.181 -0.611 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -5.137 3.211 -1.309 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -2.829 1.417 -1.949 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -4.544 1.059 -1.954 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.199 1.408 -4.267 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.862 1.940 -4.112 1.00 1.00 H new ATOM 244 N CYS A 18 -1.205 4.218 -2.240 1.00 1.00 N ATOM 245 CA CYS A 18 0.074 4.782 -1.823 1.00 1.00 C ATOM 246 C CYS A 18 0.503 5.916 -2.759 1.00 1.00 C ATOM 247 O CYS A 18 1.255 6.804 -2.358 1.00 1.00 O ATOM 248 CB CYS A 18 1.154 3.695 -1.755 1.00 1.00 C ATOM 249 SG CYS A 18 2.327 3.890 -0.364 1.00 1.00 S ATOM 0 H CYS A 18 -1.147 3.290 -2.660 1.00 1.00 H new ATOM 0 HA CYS A 18 -0.052 5.198 -0.823 1.00 1.00 H new ATOM 0 HB2 CYS A 18 0.670 2.722 -1.674 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.714 3.695 -2.690 1.00 1.00 H new ATOM 254 N LYS A 19 0.025 5.889 -4.006 1.00 1.00 N ATOM 255 CA LYS A 19 0.363 6.942 -4.963 1.00 1.00 C ATOM 256 C LYS A 19 -0.235 8.267 -4.513 1.00 1.00 C ATOM 257 O LYS A 19 0.444 9.295 -4.499 1.00 1.00 O ATOM 258 CB LYS A 19 -0.138 6.601 -6.372 1.00 1.00 C ATOM 259 CG LYS A 19 0.307 7.610 -7.423 1.00 1.00 C ATOM 260 CD LYS A 19 -0.432 7.425 -8.740 1.00 1.00 C ATOM 261 CE LYS A 19 -0.104 8.543 -9.722 1.00 1.00 C ATOM 262 NZ LYS A 19 -0.547 8.221 -11.108 1.00 1.00 N ATOM 0 H LYS A 19 -0.588 5.160 -4.371 1.00 1.00 H new ATOM 0 HA LYS A 19 1.449 7.024 -4.999 1.00 1.00 H new ATOM 0 HB2 LYS A 19 0.224 5.611 -6.651 1.00 1.00 H new ATOM 0 HB3 LYS A 19 -1.227 6.551 -6.362 1.00 1.00 H new ATOM 0 HG2 LYS A 19 0.137 8.620 -7.051 1.00 1.00 H new ATOM 0 HG3 LYS A 19 1.379 7.509 -7.592 1.00 1.00 H new ATOM 0 HD2 LYS A 19 -0.164 6.464 -9.178 1.00 1.00 H new ATOM 0 HD3 LYS A 19 -1.506 7.403 -8.556 1.00 1.00 H new ATOM 0 HE2 LYS A 19 -0.584 9.465 -9.394 1.00 1.00 H new ATOM 0 HE3 LYS A 19 0.971 8.724 -9.718 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 -0.304 9.009 -11.742 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 -0.070 7.356 -11.433 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 -1.576 8.074 -11.118 1.00 1.00 H new ATOM 276 N ASP A 20 -1.513 8.238 -4.146 1.00 1.00 N ATOM 277 CA ASP A 20 -2.196 9.434 -3.676 1.00 1.00 C ATOM 278 C ASP A 20 -1.566 9.927 -2.377 1.00 1.00 C ATOM 279 O ASP A 20 -1.655 11.110 -2.048 1.00 1.00 O ATOM 280 CB ASP A 20 -3.689 9.165 -3.471 1.00 1.00 C ATOM 281 CG ASP A 20 -4.551 10.351 -3.868 1.00 1.00 C ATOM 282 OD1 ASP A 20 -5.769 10.160 -4.070 1.00 1.00 O ATOM 283 OD2 ASP A 20 -4.008 11.471 -3.976 1.00 1.00 O ATOM 0 H ASP A 20 -2.094 7.400 -4.166 1.00 1.00 H new ATOM 0 HA ASP A 20 -2.089 10.208 -4.436 1.00 1.00 H new ATOM 0 HB2 ASP A 20 -3.982 8.294 -4.057 1.00 1.00 H new ATOM 0 HB3 ASP A 20 -3.871 8.921 -2.424 1.00 1.00 H new ATOM 288 N ALA A 21 -0.924 9.016 -1.634 1.00 1.00 N ATOM 289 CA ALA A 21 -0.274 9.398 -0.381 1.00 1.00 C ATOM 290 C ALA A 21 1.074 10.106 -0.611 1.00 1.00 C ATOM 291 O ALA A 21 1.679 10.610 0.336 1.00 1.00 O ATOM 292 CB ALA A 21 -0.077 8.173 0.498 1.00 1.00 C ATOM 0 H ALA A 21 -0.843 8.028 -1.875 1.00 1.00 H new ATOM 0 HA ALA A 21 -0.930 10.109 0.120 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.408 8.467 1.429 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -1.045 7.724 0.719 1.00 1.00 H new ATOM 0 HB3 ALA A 21 0.548 7.448 -0.023 1.00 1.00 H new ATOM 298 N GLY A 22 1.542 10.150 -1.862 1.00 1.00 N ATOM 299 CA GLY A 22 2.792 10.838 -2.167 1.00 1.00 C ATOM 300 C GLY A 22 4.055 10.071 -1.794 1.00 1.00 C ATOM 301 O GLY A 22 5.131 10.665 -1.704 1.00 1.00 O ATOM 0 H GLY A 22 1.080 9.724 -2.666 1.00 1.00 H new ATOM 0 HA2 GLY A 22 2.819 11.056 -3.235 1.00 1.00 H new ATOM 0 HA3 GLY A 22 2.799 11.796 -1.646 1.00 1.00 H new ATOM 305 N MET A 23 3.943 8.763 -1.573 1.00 1.00 N ATOM 306 CA MET A 23 5.111 7.949 -1.215 1.00 1.00 C ATOM 307 C MET A 23 5.487 6.996 -2.355 1.00 1.00 C ATOM 308 O MET A 23 4.889 7.043 -3.431 1.00 1.00 O ATOM 309 CB MET A 23 4.844 7.171 0.078 1.00 1.00 C ATOM 310 CG MET A 23 5.799 7.538 1.204 1.00 1.00 C ATOM 311 SD MET A 23 5.472 9.175 1.888 1.00 1.00 S ATOM 312 CE MET A 23 7.098 9.920 1.788 1.00 1.00 C ATOM 0 H MET A 23 3.067 8.245 -1.634 1.00 1.00 H new ATOM 0 HA MET A 23 5.955 8.618 -1.047 1.00 1.00 H new ATOM 0 HB2 MET A 23 3.820 7.358 0.403 1.00 1.00 H new ATOM 0 HB3 MET A 23 4.924 6.103 -0.125 1.00 1.00 H new ATOM 0 HG2 MET A 23 5.721 6.795 1.998 1.00 1.00 H new ATOM 0 HG3 MET A 23 6.823 7.502 0.833 1.00 1.00 H new ATOM 0 HE1 MET A 23 7.056 10.938 2.176 1.00 1.00 H new ATOM 0 HE2 MET A 23 7.803 9.335 2.379 1.00 1.00 H new ATOM 0 HE3 MET A 23 7.425 9.941 0.749 1.00 1.00 H new ATOM 322 N ARG A 24 6.482 6.137 -2.120 1.00 1.00 N ATOM 323 CA ARG A 24 6.924 5.186 -3.145 1.00 1.00 C ATOM 324 C ARG A 24 7.035 3.755 -2.594 1.00 1.00 C ATOM 325 O ARG A 24 7.294 3.552 -1.409 1.00 1.00 O ATOM 326 CB ARG A 24 8.287 5.616 -3.710 1.00 1.00 C ATOM 327 CG ARG A 24 8.300 7.002 -4.341 1.00 1.00 C ATOM 328 CD ARG A 24 9.615 7.271 -5.063 1.00 1.00 C ATOM 329 NE ARG A 24 9.884 8.702 -5.222 1.00 1.00 N ATOM 330 CZ ARG A 24 10.888 9.200 -5.951 1.00 1.00 C ATOM 331 NH1 ARG A 24 11.717 8.389 -6.602 1.00 1.00 N ATOM 332 NH2 ARG A 24 11.062 10.513 -6.032 1.00 1.00 N ATOM 0 H ARG A 24 6.993 6.079 -1.239 1.00 1.00 H new ATOM 0 HA ARG A 24 6.172 5.189 -3.934 1.00 1.00 H new ATOM 0 HB2 ARG A 24 9.024 5.589 -2.907 1.00 1.00 H new ATOM 0 HB3 ARG A 24 8.603 4.888 -4.457 1.00 1.00 H new ATOM 0 HG2 ARG A 24 7.472 7.091 -5.044 1.00 1.00 H new ATOM 0 HG3 ARG A 24 8.146 7.756 -3.569 1.00 1.00 H new ATOM 0 HD2 ARG A 24 10.432 6.810 -4.507 1.00 1.00 H new ATOM 0 HD3 ARG A 24 9.590 6.798 -6.045 1.00 1.00 H new ATOM 0 HE ARG A 24 9.266 9.360 -4.747 1.00 1.00 H new ATOM 0 HH11 ARG A 24 11.589 7.378 -6.547 1.00 1.00 H new ATOM 0 HH12 ARG A 24 12.480 8.778 -7.156 1.00 1.00 H new ATOM 0 HH21 ARG A 24 10.430 11.143 -5.538 1.00 1.00 H new ATOM 0 HH22 ARG A 24 11.828 10.893 -6.588 1.00 1.00 H new ATOM 346 N PHE A 25 6.854 2.773 -3.486 1.00 1.00 N ATOM 347 CA PHE A 25 6.953 1.345 -3.143 1.00 1.00 C ATOM 348 C PHE A 25 5.987 0.916 -2.025 1.00 1.00 C ATOM 349 O PHE A 25 5.732 1.663 -1.076 1.00 1.00 O ATOM 350 CB PHE A 25 8.394 1.000 -2.747 1.00 1.00 C ATOM 351 CG PHE A 25 9.411 1.288 -3.822 1.00 1.00 C ATOM 352 CD1 PHE A 25 10.470 2.153 -3.579 1.00 1.00 C ATOM 353 CD2 PHE A 25 9.312 0.693 -5.070 1.00 1.00 C ATOM 354 CE1 PHE A 25 11.408 2.416 -4.561 1.00 1.00 C ATOM 355 CE2 PHE A 25 10.247 0.954 -6.054 1.00 1.00 C ATOM 356 CZ PHE A 25 11.296 1.816 -5.800 1.00 1.00 C ATOM 0 H PHE A 25 6.635 2.944 -4.467 1.00 1.00 H new ATOM 0 HA PHE A 25 6.663 0.791 -4.036 1.00 1.00 H new ATOM 0 HB2 PHE A 25 8.658 1.562 -1.851 1.00 1.00 H new ATOM 0 HB3 PHE A 25 8.445 -0.057 -2.487 1.00 1.00 H new ATOM 0 HD1 PHE A 25 10.562 2.626 -2.612 1.00 1.00 H new ATOM 0 HD2 PHE A 25 8.495 0.018 -5.276 1.00 1.00 H new ATOM 0 HE1 PHE A 25 12.227 3.090 -4.359 1.00 1.00 H new ATOM 0 HE2 PHE A 25 10.157 0.484 -7.022 1.00 1.00 H new ATOM 0 HZ PHE A 25 12.027 2.020 -6.568 1.00 1.00 H new ATOM 460 N LYS A 32 -5.144 -5.735 4.338 1.00 1.00 N ATOM 461 CA LYS A 32 -4.387 -4.516 4.660 1.00 1.00 C ATOM 462 C LYS A 32 -3.389 -4.140 3.550 1.00 1.00 C ATOM 463 O LYS A 32 -3.049 -4.966 2.702 1.00 1.00 O ATOM 464 CB LYS A 32 -3.659 -4.677 6.000 1.00 1.00 C ATOM 465 CG LYS A 32 -4.378 -4.016 7.167 1.00 1.00 C ATOM 466 CD LYS A 32 -4.205 -4.815 8.453 1.00 1.00 C ATOM 467 CE LYS A 32 -5.083 -4.276 9.576 1.00 1.00 C ATOM 468 NZ LYS A 32 -5.781 -5.369 10.308 1.00 1.00 N ATOM 0 HA LYS A 32 -5.106 -3.701 4.738 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -3.538 -5.739 6.213 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.658 -4.253 5.914 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -3.992 -3.007 7.309 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -5.439 -3.921 6.936 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -4.453 -5.860 8.268 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -3.160 -4.785 8.762 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -4.470 -3.705 10.274 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -5.820 -3.588 9.162 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 -6.368 -4.961 11.064 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 -6.385 -5.898 9.648 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 -5.078 -6.012 10.725 1.00 1.00 H new ATOM 482 N CYS A 33 -2.927 -2.883 3.570 1.00 1.00 N ATOM 483 CA CYS A 33 -1.959 -2.381 2.582 1.00 1.00 C ATOM 484 C CYS A 33 -0.589 -2.183 3.239 1.00 1.00 C ATOM 485 O CYS A 33 -0.491 -2.065 4.460 1.00 1.00 O ATOM 486 CB CYS A 33 -2.383 -1.013 2.052 1.00 1.00 C ATOM 487 SG CYS A 33 -2.806 -0.989 0.270 1.00 1.00 S ATOM 0 H CYS A 33 -3.209 -2.190 4.263 1.00 1.00 H new ATOM 0 HA CYS A 33 -1.915 -3.113 1.776 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -3.245 -0.667 2.622 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.577 -0.302 2.231 1.00 1.00 H new ATOM 492 N HIS A 34 0.460 -2.146 2.424 1.00 1.00 N ATOM 493 CA HIS A 34 1.809 -1.906 2.927 1.00 1.00 C ATOM 494 C HIS A 34 2.458 -0.733 2.180 1.00 1.00 C ATOM 495 O HIS A 34 2.573 -0.767 0.955 1.00 1.00 O ATOM 496 CB HIS A 34 2.661 -3.174 2.781 1.00 1.00 C ATOM 497 CG HIS A 34 3.326 -3.607 4.054 1.00 1.00 C ATOM 498 ND1 HIS A 34 3.214 -4.882 4.568 1.00 1.00 N ATOM 499 CD2 HIS A 34 4.120 -2.928 4.917 1.00 1.00 C ATOM 500 CE1 HIS A 34 3.907 -4.970 5.689 1.00 1.00 C ATOM 501 NE2 HIS A 34 4.468 -3.797 5.923 1.00 1.00 N ATOM 0 H HIS A 34 0.403 -2.279 1.414 1.00 1.00 H new ATOM 0 HA HIS A 34 1.748 -1.648 3.984 1.00 1.00 H new ATOM 0 HB2 HIS A 34 2.029 -3.985 2.418 1.00 1.00 H new ATOM 0 HB3 HIS A 34 3.425 -3.002 2.023 1.00 1.00 H new ATOM 0 HD2 HIS A 34 4.423 -1.895 4.830 1.00 1.00 H new ATOM 0 HE1 HIS A 34 3.999 -5.850 6.308 1.00 1.00 H new ATOM 0 HE2 HIS A 34 5.063 -3.573 6.721 1.00 1.00 H new ATOM 509 N CYS A 35 2.885 0.303 2.911 1.00 1.00 N ATOM 510 CA CYS A 35 3.548 1.454 2.285 1.00 1.00 C ATOM 511 C CYS A 35 4.940 1.652 2.893 1.00 1.00 C ATOM 512 O CYS A 35 5.135 1.388 4.080 1.00 1.00 O ATOM 513 CB CYS A 35 2.745 2.751 2.447 1.00 1.00 C ATOM 514 SG CYS A 35 1.416 2.971 1.208 1.00 1.00 S ATOM 0 H CYS A 35 2.786 0.369 3.924 1.00 1.00 H new ATOM 0 HA CYS A 35 3.624 1.235 1.220 1.00 1.00 H new ATOM 0 HB2 CYS A 35 2.304 2.770 3.444 1.00 1.00 H new ATOM 0 HB3 CYS A 35 3.428 3.598 2.385 1.00 1.00 H new ATOM 519 N THR A 36 5.913 2.106 2.098 1.00 1.00 N ATOM 520 CA THR A 36 7.261 2.335 2.628 1.00 1.00 C ATOM 521 C THR A 36 7.776 3.740 2.283 1.00 1.00 C ATOM 522 O THR A 36 8.154 4.000 1.140 1.00 1.00 O ATOM 523 CB THR A 36 8.263 1.293 2.093 1.00 1.00 C ATOM 524 OG1 THR A 36 9.568 1.548 2.626 1.00 1.00 O ATOM 525 CG2 THR A 36 8.319 1.318 0.572 1.00 1.00 C ATOM 0 H THR A 36 5.798 2.318 1.107 1.00 1.00 H new ATOM 0 HA THR A 36 7.184 2.239 3.711 1.00 1.00 H new ATOM 0 HB THR A 36 7.926 0.306 2.410 1.00 1.00 H new ATOM 0 HG1 THR A 36 10.198 0.881 2.282 1.00 1.00 H new ATOM 0 HG21 THR A 36 9.034 0.573 0.222 1.00 1.00 H new ATOM 0 HG22 THR A 36 7.332 1.092 0.168 1.00 1.00 H new ATOM 0 HG23 THR A 36 8.631 2.307 0.236 1.00 1.00 H new ATOM 533 N PRO A 37 7.807 4.671 3.268 1.00 1.00 N ATOM 534 CA PRO A 37 8.289 6.038 3.046 1.00 1.00 C ATOM 535 C PRO A 37 9.822 6.119 2.964 1.00 1.00 C ATOM 536 O PRO A 37 10.519 5.269 3.520 1.00 1.00 O ATOM 537 CB PRO A 37 7.777 6.795 4.267 1.00 1.00 C ATOM 538 CG PRO A 37 7.725 5.770 5.345 1.00 1.00 C ATOM 539 CD PRO A 37 7.372 4.470 4.670 1.00 1.00 C ATOM 0 HA PRO A 37 7.938 6.443 2.097 1.00 1.00 H new ATOM 0 HB2 PRO A 37 8.442 7.617 4.532 1.00 1.00 H new ATOM 0 HB3 PRO A 37 6.794 7.227 4.083 1.00 1.00 H new ATOM 0 HG2 PRO A 37 8.684 5.695 5.858 1.00 1.00 H new ATOM 0 HG3 PRO A 37 6.981 6.033 6.097 1.00 1.00 H new ATOM 0 HD2 PRO A 37 7.886 3.627 5.132 1.00 1.00 H new ATOM 0 HD3 PRO A 37 6.303 4.264 4.732 1.00 1.00 H new