USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 240 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 20 THR OG1 : rot -18:sc= -1.76! USER MOD Set 1.2: A 27 LYS NZ :NH3+ -130:sc= -4.31! (180deg=-12!) USER MOD Set 1.3: A 29 ASN : amide:sc= -2.18 K(o=-8.3,f=-15!) USER MOD Set 2.1: A 11 HIS : no HD1:sc= -1.78! C(o=-2.6!,f=-20!) USER MOD Set 2.2: A 13 LYS NZ :NH3+ -147:sc= -0.864! (180deg=-2.86!) USER MOD Single : A 1 GLY N :NH3+ -136:sc= 0.501! (180deg=-1.47!) USER MOD Single : A 2 SER OG : rot 51:sc= -0.425 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 156:sc= 0.276! (180deg=-1.2!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -127:sc= -1.17! (180deg=-4.31!) USER MOD Single : A 23 ASN : amide:sc= -3.28 K(o=-3.3,f=-4.1) USER MOD Single : A 32 LYS NZ :NH3+ 156:sc= 0.336! (180deg=-1.53!) USER MOD Single : A 33 LYS NZ :NH3+ -126:sc= -0.544! (180deg=-7.64!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.244 14.437 -5.335 1.00 0.81 N ATOM 2 CA GLY A 1 2.003 13.273 -5.886 1.00 0.62 C ATOM 3 C GLY A 1 2.088 12.172 -4.834 1.00 0.48 C ATOM 4 O GLY A 1 2.882 12.260 -3.899 1.00 0.62 O ATOM 0 H1 GLY A 1 0.573 14.784 -6.050 1.00 0.81 H new ATOM 0 H2 GLY A 1 0.722 14.141 -4.485 1.00 0.81 H new ATOM 0 H3 GLY A 1 1.908 15.198 -5.086 1.00 0.81 H new ATOM 0 HA2 GLY A 1 1.510 12.896 -6.782 1.00 0.62 H new ATOM 0 HA3 GLY A 1 3.005 13.586 -6.181 1.00 0.62 H new ATOM 10 N SER A 2 1.264 11.140 -4.987 1.00 0.42 N ATOM 11 CA SER A 2 1.256 10.033 -4.033 1.00 0.39 C ATOM 12 C SER A 2 2.561 9.243 -4.087 1.00 0.36 C ATOM 13 O SER A 2 2.739 8.380 -4.945 1.00 0.46 O ATOM 14 CB SER A 2 0.098 9.084 -4.325 1.00 0.55 C ATOM 15 OG SER A 2 -1.131 9.687 -3.932 1.00 0.46 O ATOM 0 H SER A 2 0.599 11.046 -5.754 1.00 0.42 H new ATOM 0 HA SER A 2 1.142 10.465 -3.039 1.00 0.39 H new ATOM 0 HB2 SER A 2 0.072 8.843 -5.388 1.00 0.55 H new ATOM 0 HB3 SER A 2 0.241 8.146 -3.789 1.00 0.55 H new ATOM 0 HG SER A 2 -1.192 10.586 -4.318 1.00 0.46 H new ATOM 21 N VAL A 3 3.453 9.534 -3.155 1.00 0.33 N ATOM 22 CA VAL A 3 4.738 8.833 -3.083 1.00 0.34 C ATOM 23 C VAL A 3 4.634 7.667 -2.107 1.00 0.28 C ATOM 24 O VAL A 3 5.115 6.561 -2.372 1.00 0.27 O ATOM 25 CB VAL A 3 5.855 9.788 -2.633 1.00 0.44 C ATOM 26 CG1 VAL A 3 6.566 10.363 -3.859 1.00 0.77 C ATOM 27 CG2 VAL A 3 5.266 10.942 -1.813 1.00 0.67 C ATOM 0 H VAL A 3 3.318 10.247 -2.438 1.00 0.33 H new ATOM 0 HA VAL A 3 4.983 8.457 -4.076 1.00 0.34 H new ATOM 0 HB VAL A 3 6.564 9.232 -2.019 1.00 0.44 H new ATOM 0 HG11 VAL A 3 7.357 11.040 -3.537 1.00 0.77 H new ATOM 0 HG12 VAL A 3 6.999 9.551 -4.443 1.00 0.77 H new ATOM 0 HG13 VAL A 3 5.849 10.909 -4.472 1.00 0.77 H new ATOM 0 HG21 VAL A 3 6.067 11.612 -1.500 1.00 0.67 H new ATOM 0 HG22 VAL A 3 4.550 11.493 -2.423 1.00 0.67 H new ATOM 0 HG23 VAL A 3 4.762 10.543 -0.933 1.00 0.67 H new ATOM 37 N GLY A 4 3.983 7.919 -0.975 1.00 0.29 N ATOM 38 CA GLY A 4 3.800 6.885 0.032 1.00 0.28 C ATOM 39 C GLY A 4 3.437 5.562 -0.625 1.00 0.22 C ATOM 40 O GLY A 4 3.952 4.515 -0.250 1.00 0.26 O ATOM 0 H GLY A 4 3.577 8.824 -0.735 1.00 0.29 H new ATOM 0 HA2 GLY A 4 4.714 6.770 0.614 1.00 0.28 H new ATOM 0 HA3 GLY A 4 3.014 7.181 0.727 1.00 0.28 H new ATOM 44 N CYS A 5 2.542 5.618 -1.615 1.00 0.22 N ATOM 45 CA CYS A 5 2.116 4.408 -2.312 1.00 0.22 C ATOM 46 C CYS A 5 3.293 3.703 -2.976 1.00 0.23 C ATOM 47 O CYS A 5 3.159 2.571 -3.431 1.00 0.30 O ATOM 48 CB CYS A 5 1.020 4.711 -3.333 1.00 0.26 C ATOM 49 SG CYS A 5 -0.520 3.966 -2.733 1.00 0.29 S ATOM 0 H CYS A 5 2.105 6.478 -1.947 1.00 0.22 H new ATOM 0 HA CYS A 5 1.701 3.733 -1.563 1.00 0.22 H new ATOM 0 HB2 CYS A 5 0.900 5.787 -3.457 1.00 0.26 H new ATOM 0 HB3 CYS A 5 1.285 4.305 -4.309 1.00 0.26 H new ATOM 54 N ALA A 6 4.450 4.350 -2.984 1.00 0.24 N ATOM 55 CA ALA A 6 5.650 3.737 -3.537 1.00 0.30 C ATOM 56 C ALA A 6 6.372 3.034 -2.393 1.00 0.28 C ATOM 57 O ALA A 6 6.711 1.846 -2.465 1.00 0.34 O ATOM 58 CB ALA A 6 6.554 4.800 -4.170 1.00 0.37 C ATOM 0 H ALA A 6 4.583 5.292 -2.617 1.00 0.24 H new ATOM 0 HA ALA A 6 5.389 3.024 -4.319 1.00 0.30 H new ATOM 0 HB1 ALA A 6 7.445 4.323 -4.578 1.00 0.37 H new ATOM 0 HB2 ALA A 6 6.015 5.306 -4.971 1.00 0.37 H new ATOM 0 HB3 ALA A 6 6.846 5.527 -3.412 1.00 0.37 H new ATOM 64 N GLU A 7 6.551 3.774 -1.306 1.00 0.27 N ATOM 65 CA GLU A 7 7.185 3.224 -0.113 1.00 0.29 C ATOM 66 C GLU A 7 6.245 2.211 0.545 1.00 0.27 C ATOM 67 O GLU A 7 6.673 1.153 0.998 1.00 0.36 O ATOM 68 CB GLU A 7 7.514 4.346 0.877 1.00 0.34 C ATOM 69 CG GLU A 7 8.537 5.304 0.251 1.00 0.41 C ATOM 70 CD GLU A 7 7.827 6.405 -0.531 1.00 0.51 C ATOM 71 OE1 GLU A 7 6.993 7.076 0.052 1.00 0.84 O ATOM 72 OE2 GLU A 7 8.130 6.561 -1.700 1.00 0.86 O ATOM 0 H GLU A 7 6.268 4.751 -1.225 1.00 0.27 H new ATOM 0 HA GLU A 7 8.112 2.727 -0.400 1.00 0.29 H new ATOM 0 HB2 GLU A 7 6.607 4.889 1.141 1.00 0.34 H new ATOM 0 HB3 GLU A 7 7.913 3.925 1.800 1.00 0.34 H new ATOM 0 HG2 GLU A 7 9.156 5.745 1.032 1.00 0.41 H new ATOM 0 HG3 GLU A 7 9.204 4.752 -0.411 1.00 0.41 H new ATOM 79 N CYS A 8 4.957 2.551 0.577 1.00 0.24 N ATOM 80 CA CYS A 8 3.930 1.682 1.163 1.00 0.26 C ATOM 81 C CYS A 8 4.162 0.224 0.767 1.00 0.30 C ATOM 82 O CYS A 8 4.399 -0.627 1.625 1.00 0.37 O ATOM 83 CB CYS A 8 2.536 2.131 0.697 1.00 0.26 C ATOM 84 SG CYS A 8 1.696 3.033 2.027 1.00 0.31 S ATOM 0 H CYS A 8 4.595 3.428 0.202 1.00 0.24 H new ATOM 0 HA CYS A 8 3.993 1.760 2.248 1.00 0.26 H new ATOM 0 HB2 CYS A 8 2.626 2.767 -0.184 1.00 0.26 H new ATOM 0 HB3 CYS A 8 1.944 1.263 0.405 1.00 0.26 H new ATOM 89 N PRO A 9 4.116 -0.083 -0.511 1.00 0.31 N ATOM 90 CA PRO A 9 4.348 -1.469 -1.001 1.00 0.38 C ATOM 91 C PRO A 9 5.739 -1.942 -0.606 1.00 0.39 C ATOM 92 O PRO A 9 5.914 -3.067 -0.131 1.00 0.44 O ATOM 93 CB PRO A 9 4.196 -1.375 -2.524 1.00 0.45 C ATOM 94 CG PRO A 9 4.299 0.076 -2.855 1.00 0.37 C ATOM 95 CD PRO A 9 3.845 0.845 -1.615 1.00 0.30 C ATOM 0 HA PRO A 9 3.651 -2.190 -0.574 1.00 0.38 H new ATOM 0 HB2 PRO A 9 4.973 -1.948 -3.030 1.00 0.45 H new ATOM 0 HB3 PRO A 9 3.238 -1.783 -2.847 1.00 0.45 H new ATOM 0 HG2 PRO A 9 5.323 0.340 -3.120 1.00 0.37 H new ATOM 0 HG3 PRO A 9 3.674 0.322 -3.713 1.00 0.37 H new ATOM 0 HD2 PRO A 9 4.396 1.778 -1.498 1.00 0.30 H new ATOM 0 HD3 PRO A 9 2.788 1.104 -1.670 1.00 0.30 H new ATOM 103 N MET A 10 6.727 -1.059 -0.770 1.00 0.39 N ATOM 104 CA MET A 10 8.093 -1.390 -0.385 1.00 0.43 C ATOM 105 C MET A 10 8.125 -1.737 1.103 1.00 0.43 C ATOM 106 O MET A 10 8.728 -2.728 1.516 1.00 0.50 O ATOM 107 CB MET A 10 9.009 -0.194 -0.663 1.00 0.46 C ATOM 108 CG MET A 10 9.321 -0.116 -2.161 1.00 0.62 C ATOM 109 SD MET A 10 10.979 -0.778 -2.462 1.00 1.29 S ATOM 110 CE MET A 10 11.658 0.660 -3.330 1.00 1.82 C ATOM 0 H MET A 10 6.606 -0.125 -1.161 1.00 0.39 H new ATOM 0 HA MET A 10 8.442 -2.245 -0.963 1.00 0.43 H new ATOM 0 HB2 MET A 10 8.529 0.728 -0.334 1.00 0.46 H new ATOM 0 HB3 MET A 10 9.934 -0.293 -0.094 1.00 0.46 H new ATOM 0 HG2 MET A 10 8.582 -0.682 -2.728 1.00 0.62 H new ATOM 0 HG3 MET A 10 9.262 0.917 -2.503 1.00 0.62 H new ATOM 0 HE1 MET A 10 12.692 0.461 -3.611 1.00 1.82 H new ATOM 0 HE2 MET A 10 11.070 0.855 -4.227 1.00 1.82 H new ATOM 0 HE3 MET A 10 11.621 1.531 -2.675 1.00 1.82 H new ATOM 120 N HIS A 11 7.444 -0.916 1.896 1.00 0.40 N ATOM 121 CA HIS A 11 7.363 -1.119 3.341 1.00 0.44 C ATOM 122 C HIS A 11 6.282 -2.152 3.680 1.00 0.39 C ATOM 123 O HIS A 11 5.701 -2.133 4.770 1.00 0.42 O ATOM 124 CB HIS A 11 7.040 0.214 4.029 1.00 0.55 C ATOM 125 CG HIS A 11 7.859 0.356 5.283 1.00 0.70 C ATOM 126 ND1 HIS A 11 7.868 -0.611 6.278 1.00 0.78 N ATOM 127 CD2 HIS A 11 8.697 1.350 5.719 1.00 1.09 C ATOM 128 CE1 HIS A 11 8.688 -0.180 7.255 1.00 0.91 C ATOM 129 NE2 HIS A 11 9.220 1.011 6.964 1.00 1.13 N ATOM 0 H HIS A 11 6.936 -0.098 1.560 1.00 0.40 H new ATOM 0 HA HIS A 11 8.323 -1.492 3.697 1.00 0.44 H new ATOM 0 HB2 HIS A 11 7.249 1.042 3.352 1.00 0.55 H new ATOM 0 HB3 HIS A 11 5.978 0.260 4.271 1.00 0.55 H new ATOM 0 HD2 HIS A 11 8.918 2.258 5.178 1.00 1.09 H new ATOM 0 HE1 HIS A 11 8.891 -0.729 8.162 1.00 0.91 H new ATOM 0 HE2 HIS A 11 9.870 1.555 7.532 1.00 1.13 H new ATOM 137 N CYS A 12 6.032 -3.065 2.748 1.00 0.34 N ATOM 138 CA CYS A 12 5.035 -4.116 2.948 1.00 0.32 C ATOM 139 C CYS A 12 5.723 -5.400 3.394 1.00 0.28 C ATOM 140 O CYS A 12 6.859 -5.670 3.009 1.00 0.30 O ATOM 141 CB CYS A 12 4.236 -4.362 1.671 1.00 0.35 C ATOM 142 SG CYS A 12 2.548 -4.851 2.107 1.00 0.36 S ATOM 0 H CYS A 12 6.505 -3.100 1.845 1.00 0.34 H new ATOM 0 HA CYS A 12 4.341 -3.791 3.723 1.00 0.32 H new ATOM 0 HB2 CYS A 12 4.219 -3.460 1.059 1.00 0.35 H new ATOM 0 HB3 CYS A 12 4.711 -5.142 1.076 1.00 0.35 H new ATOM 147 N LYS A 13 5.053 -6.160 4.247 1.00 0.34 N ATOM 148 CA LYS A 13 5.643 -7.386 4.786 1.00 0.41 C ATOM 149 C LYS A 13 5.203 -8.630 4.001 1.00 0.45 C ATOM 150 O LYS A 13 4.049 -8.757 3.586 1.00 0.45 O ATOM 151 CB LYS A 13 5.254 -7.538 6.267 1.00 0.54 C ATOM 152 CG LYS A 13 5.082 -6.154 6.922 1.00 0.55 C ATOM 153 CD LYS A 13 6.395 -5.358 6.840 1.00 0.48 C ATOM 154 CE LYS A 13 6.186 -3.943 7.400 1.00 0.56 C ATOM 155 NZ LYS A 13 6.897 -2.954 6.535 1.00 0.47 N ATOM 0 H LYS A 13 4.111 -5.957 4.581 1.00 0.34 H new ATOM 0 HA LYS A 13 6.726 -7.304 4.691 1.00 0.41 H new ATOM 0 HB2 LYS A 13 4.326 -8.104 6.350 1.00 0.54 H new ATOM 0 HB3 LYS A 13 6.021 -8.104 6.795 1.00 0.54 H new ATOM 0 HG2 LYS A 13 4.284 -5.605 6.423 1.00 0.55 H new ATOM 0 HG3 LYS A 13 4.785 -6.272 7.964 1.00 0.55 H new ATOM 0 HD2 LYS A 13 7.176 -5.869 7.403 1.00 0.48 H new ATOM 0 HD3 LYS A 13 6.732 -5.302 5.805 1.00 0.48 H new ATOM 0 HE2 LYS A 13 5.122 -3.709 7.439 1.00 0.56 H new ATOM 0 HE3 LYS A 13 6.562 -3.885 8.421 1.00 0.56 H new ATOM 0 HZ1 LYS A 13 7.244 -2.167 7.120 1.00 0.47 H new ATOM 0 HZ2 LYS A 13 7.701 -3.418 6.066 1.00 0.47 H new ATOM 0 HZ3 LYS A 13 6.241 -2.588 5.816 1.00 0.47 H new ATOM 169 N GLY A 14 6.163 -9.535 3.799 1.00 0.54 N ATOM 170 CA GLY A 14 5.941 -10.782 3.058 1.00 0.62 C ATOM 171 C GLY A 14 4.627 -11.471 3.427 1.00 0.64 C ATOM 172 O GLY A 14 4.222 -11.486 4.589 1.00 0.71 O ATOM 0 H GLY A 14 7.117 -9.426 4.144 1.00 0.54 H new ATOM 0 HA2 GLY A 14 5.945 -10.569 1.989 1.00 0.62 H new ATOM 0 HA3 GLY A 14 6.769 -11.464 3.250 1.00 0.62 H new ATOM 176 N LYS A 15 3.982 -12.047 2.409 1.00 0.66 N ATOM 177 CA LYS A 15 2.711 -12.769 2.571 1.00 0.72 C ATOM 178 C LYS A 15 1.513 -11.835 2.402 1.00 0.63 C ATOM 179 O LYS A 15 0.407 -12.285 2.085 1.00 0.69 O ATOM 180 CB LYS A 15 2.642 -13.454 3.944 1.00 0.85 C ATOM 181 CG LYS A 15 1.661 -14.633 3.891 1.00 1.02 C ATOM 182 CD LYS A 15 0.293 -14.197 4.437 1.00 1.09 C ATOM 183 CE LYS A 15 -0.826 -14.778 3.567 1.00 1.15 C ATOM 184 NZ LYS A 15 -1.288 -13.740 2.601 1.00 0.96 N ATOM 0 H LYS A 15 4.324 -12.028 1.448 1.00 0.66 H new ATOM 0 HA LYS A 15 2.670 -13.529 1.791 1.00 0.72 H new ATOM 0 HB2 LYS A 15 3.632 -13.806 4.235 1.00 0.85 H new ATOM 0 HB3 LYS A 15 2.323 -12.738 4.702 1.00 0.85 H new ATOM 0 HG2 LYS A 15 1.558 -14.986 2.865 1.00 1.02 H new ATOM 0 HG3 LYS A 15 2.048 -15.466 4.477 1.00 1.02 H new ATOM 0 HD2 LYS A 15 0.178 -14.536 5.467 1.00 1.09 H new ATOM 0 HD3 LYS A 15 0.227 -13.109 4.450 1.00 1.09 H new ATOM 0 HE2 LYS A 15 -0.467 -15.656 3.031 1.00 1.15 H new ATOM 0 HE3 LYS A 15 -1.657 -15.104 4.193 1.00 1.15 H new ATOM 0 HZ1 LYS A 15 -1.721 -14.202 1.776 1.00 0.96 H new ATOM 0 HZ2 LYS A 15 -1.989 -13.125 3.061 1.00 0.96 H new ATOM 0 HZ3 LYS A 15 -0.476 -13.168 2.291 1.00 0.96 H new ATOM 198 N MET A 16 1.735 -10.539 2.601 1.00 0.53 N ATOM 199 CA MET A 16 0.668 -9.553 2.450 1.00 0.47 C ATOM 200 C MET A 16 1.213 -8.281 1.806 1.00 0.35 C ATOM 201 O MET A 16 1.802 -7.446 2.488 1.00 0.35 O ATOM 202 CB MET A 16 0.066 -9.213 3.821 1.00 0.58 C ATOM 203 CG MET A 16 -0.389 -10.492 4.530 1.00 0.94 C ATOM 204 SD MET A 16 -1.803 -10.116 5.597 1.00 1.40 S ATOM 205 CE MET A 16 -0.930 -10.198 7.181 1.00 2.34 C ATOM 0 H MET A 16 2.639 -10.148 2.866 1.00 0.53 H new ATOM 0 HA MET A 16 -0.107 -9.976 1.810 1.00 0.47 H new ATOM 0 HB2 MET A 16 0.804 -8.693 4.432 1.00 0.58 H new ATOM 0 HB3 MET A 16 -0.780 -8.536 3.697 1.00 0.58 H new ATOM 0 HG2 MET A 16 -0.664 -11.250 3.796 1.00 0.94 H new ATOM 0 HG3 MET A 16 0.428 -10.903 5.122 1.00 0.94 H new ATOM 0 HE1 MET A 16 -1.628 -9.993 7.992 1.00 2.34 H new ATOM 0 HE2 MET A 16 -0.505 -11.193 7.311 1.00 2.34 H new ATOM 0 HE3 MET A 16 -0.131 -9.457 7.195 1.00 2.34 H new ATOM 215 N ALA A 17 1.017 -8.130 0.496 1.00 0.29 N ATOM 216 CA ALA A 17 1.508 -6.938 -0.193 1.00 0.25 C ATOM 217 C ALA A 17 0.520 -6.426 -1.232 1.00 0.26 C ATOM 218 O ALA A 17 0.211 -7.105 -2.216 1.00 0.32 O ATOM 219 CB ALA A 17 2.841 -7.231 -0.867 1.00 0.34 C ATOM 0 H ALA A 17 0.532 -8.803 -0.098 1.00 0.29 H new ATOM 0 HA ALA A 17 1.634 -6.162 0.562 1.00 0.25 H new ATOM 0 HB1 ALA A 17 3.196 -6.335 -1.377 1.00 0.34 H new ATOM 0 HB2 ALA A 17 3.570 -7.534 -0.115 1.00 0.34 H new ATOM 0 HB3 ALA A 17 2.713 -8.034 -1.592 1.00 0.34 H new ATOM 225 N LYS A 18 0.035 -5.219 -0.998 1.00 0.26 N ATOM 226 CA LYS A 18 -0.916 -4.577 -1.903 1.00 0.33 C ATOM 227 C LYS A 18 -0.953 -3.069 -1.655 1.00 0.31 C ATOM 228 O LYS A 18 -1.423 -2.613 -0.607 1.00 0.35 O ATOM 229 CB LYS A 18 -2.328 -5.160 -1.743 1.00 0.41 C ATOM 230 CG LYS A 18 -2.477 -5.875 -0.392 1.00 0.40 C ATOM 231 CD LYS A 18 -2.248 -7.395 -0.529 1.00 0.40 C ATOM 232 CE LYS A 18 -2.857 -7.931 -1.830 1.00 0.45 C ATOM 233 NZ LYS A 18 -1.812 -7.925 -2.900 1.00 0.44 N ATOM 0 H LYS A 18 0.283 -4.656 -0.184 1.00 0.26 H new ATOM 0 HA LYS A 18 -0.579 -4.770 -2.922 1.00 0.33 H new ATOM 0 HB2 LYS A 18 -3.066 -4.362 -1.820 1.00 0.41 H new ATOM 0 HB3 LYS A 18 -2.531 -5.860 -2.554 1.00 0.41 H new ATOM 0 HG2 LYS A 18 -1.764 -5.461 0.321 1.00 0.40 H new ATOM 0 HG3 LYS A 18 -3.473 -5.691 0.011 1.00 0.40 H new ATOM 0 HD2 LYS A 18 -1.179 -7.608 -0.510 1.00 0.40 H new ATOM 0 HD3 LYS A 18 -2.691 -7.911 0.323 1.00 0.40 H new ATOM 0 HE2 LYS A 18 -3.235 -8.942 -1.679 1.00 0.45 H new ATOM 0 HE3 LYS A 18 -3.705 -7.315 -2.130 1.00 0.45 H new ATOM 0 HZ1 LYS A 18 -2.171 -7.416 -3.733 1.00 0.44 H new ATOM 0 HZ2 LYS A 18 -0.956 -7.451 -2.547 1.00 0.44 H new ATOM 0 HZ3 LYS A 18 -1.581 -8.904 -3.166 1.00 0.44 H new ATOM 247 N PRO A 19 -0.463 -2.295 -2.589 1.00 0.32 N ATOM 248 CA PRO A 19 -0.430 -0.807 -2.464 1.00 0.33 C ATOM 249 C PRO A 19 -1.822 -0.179 -2.548 1.00 0.26 C ATOM 250 O PRO A 19 -2.575 -0.423 -3.496 1.00 0.32 O ATOM 251 CB PRO A 19 0.448 -0.364 -3.638 1.00 0.41 C ATOM 252 CG PRO A 19 0.328 -1.455 -4.649 1.00 0.43 C ATOM 253 CD PRO A 19 0.117 -2.748 -3.866 1.00 0.39 C ATOM 0 HA PRO A 19 -0.046 -0.490 -1.495 1.00 0.33 H new ATOM 0 HB2 PRO A 19 0.110 0.589 -4.045 1.00 0.41 H new ATOM 0 HB3 PRO A 19 1.484 -0.228 -3.326 1.00 0.41 H new ATOM 0 HG2 PRO A 19 -0.508 -1.269 -5.324 1.00 0.43 H new ATOM 0 HG3 PRO A 19 1.226 -1.515 -5.263 1.00 0.43 H new ATOM 0 HD2 PRO A 19 -0.553 -3.429 -4.391 1.00 0.39 H new ATOM 0 HD3 PRO A 19 1.056 -3.280 -3.713 1.00 0.39 H new ATOM 261 N THR A 20 -2.154 0.623 -1.541 1.00 0.29 N ATOM 262 CA THR A 20 -3.454 1.288 -1.488 1.00 0.26 C ATOM 263 C THR A 20 -3.271 2.783 -1.242 1.00 0.24 C ATOM 264 O THR A 20 -2.709 3.181 -0.221 1.00 0.31 O ATOM 265 CB THR A 20 -4.297 0.677 -0.365 1.00 0.29 C ATOM 266 OG1 THR A 20 -3.727 1.017 0.890 1.00 0.33 O ATOM 267 CG2 THR A 20 -4.319 -0.841 -0.510 1.00 0.38 C ATOM 0 H THR A 20 -1.543 0.829 -0.751 1.00 0.29 H new ATOM 0 HA THR A 20 -3.964 1.149 -2.441 1.00 0.26 H new ATOM 0 HB THR A 20 -5.314 1.064 -0.425 1.00 0.29 H new ATOM 0 HG1 THR A 20 -2.798 1.302 0.761 1.00 0.33 H new ATOM 0 HG21 THR A 20 -4.919 -1.274 0.290 1.00 0.38 H new ATOM 0 HG22 THR A 20 -4.752 -1.108 -1.474 1.00 0.38 H new ATOM 0 HG23 THR A 20 -3.301 -1.227 -0.450 1.00 0.38 H new ATOM 275 N CYS A 21 -3.733 3.600 -2.191 1.00 0.21 N ATOM 276 CA CYS A 21 -3.606 5.055 -2.080 1.00 0.22 C ATOM 277 C CYS A 21 -4.966 5.729 -1.885 1.00 0.21 C ATOM 278 O CYS A 21 -5.956 5.361 -2.533 1.00 0.26 O ATOM 279 CB CYS A 21 -2.959 5.636 -3.343 1.00 0.27 C ATOM 280 SG CYS A 21 -1.897 4.405 -4.137 1.00 0.27 S ATOM 0 H CYS A 21 -4.197 3.281 -3.042 1.00 0.21 H new ATOM 0 HA CYS A 21 -2.981 5.251 -1.209 1.00 0.22 H new ATOM 0 HB2 CYS A 21 -3.733 5.960 -4.039 1.00 0.27 H new ATOM 0 HB3 CYS A 21 -2.373 6.518 -3.085 1.00 0.27 H new ATOM 285 N GLU A 22 -4.992 6.728 -1.008 1.00 0.23 N ATOM 286 CA GLU A 22 -6.197 7.490 -0.735 1.00 0.27 C ATOM 287 C GLU A 22 -5.839 8.959 -0.497 1.00 0.31 C ATOM 288 O GLU A 22 -5.181 9.302 0.484 1.00 0.34 O ATOM 289 CB GLU A 22 -6.941 6.918 0.478 1.00 0.33 C ATOM 290 CG GLU A 22 -5.942 6.493 1.559 1.00 0.36 C ATOM 291 CD GLU A 22 -5.412 5.090 1.285 1.00 0.36 C ATOM 292 OE1 GLU A 22 -6.157 4.273 0.755 1.00 0.39 O ATOM 293 OE2 GLU A 22 -4.268 4.838 1.626 1.00 0.45 O ATOM 0 H GLU A 22 -4.179 7.028 -0.470 1.00 0.23 H new ATOM 0 HA GLU A 22 -6.857 7.419 -1.600 1.00 0.27 H new ATOM 0 HB2 GLU A 22 -7.626 7.665 0.879 1.00 0.33 H new ATOM 0 HB3 GLU A 22 -7.544 6.063 0.174 1.00 0.33 H new ATOM 0 HG2 GLU A 22 -5.113 7.200 1.592 1.00 0.36 H new ATOM 0 HG3 GLU A 22 -6.424 6.520 2.536 1.00 0.36 H new ATOM 300 N ASN A 23 -6.273 9.811 -1.410 1.00 0.38 N ATOM 301 CA ASN A 23 -6.017 11.257 -1.323 1.00 0.44 C ATOM 302 C ASN A 23 -4.587 11.568 -0.864 1.00 0.42 C ATOM 303 O ASN A 23 -4.379 12.334 0.079 1.00 0.46 O ATOM 304 CB ASN A 23 -7.033 11.914 -0.380 1.00 0.52 C ATOM 305 CG ASN A 23 -6.961 11.296 1.010 1.00 0.55 C ATOM 306 OD1 ASN A 23 -7.922 10.684 1.469 1.00 0.65 O ATOM 307 ND2 ASN A 23 -5.876 11.421 1.711 1.00 0.63 N ATOM 0 H ASN A 23 -6.810 9.533 -2.231 1.00 0.38 H new ATOM 0 HA ASN A 23 -6.130 11.670 -2.326 1.00 0.44 H new ATOM 0 HB2 ASN A 23 -6.838 12.985 -0.317 1.00 0.52 H new ATOM 0 HB3 ASN A 23 -8.039 11.796 -0.783 1.00 0.52 H new ATOM 0 HD21 ASN A 23 -5.821 11.011 2.643 1.00 0.63 H new ATOM 0 HD22 ASN A 23 -5.078 11.929 1.330 1.00 0.63 H new ATOM 314 N GLU A 24 -3.620 10.964 -1.548 1.00 0.40 N ATOM 315 CA GLU A 24 -2.193 11.153 -1.257 1.00 0.42 C ATOM 316 C GLU A 24 -1.726 10.308 -0.072 1.00 0.38 C ATOM 317 O GLU A 24 -0.530 10.250 0.218 1.00 0.47 O ATOM 318 CB GLU A 24 -1.854 12.634 -1.028 1.00 0.48 C ATOM 319 CG GLU A 24 -2.066 13.413 -2.335 1.00 0.47 C ATOM 320 CD GLU A 24 -0.978 13.067 -3.349 1.00 0.42 C ATOM 321 OE1 GLU A 24 -1.107 12.049 -4.011 1.00 0.48 O ATOM 322 OE2 GLU A 24 -0.031 13.827 -3.459 1.00 0.56 O ATOM 0 H GLU A 24 -3.799 10.326 -2.324 1.00 0.40 H new ATOM 0 HA GLU A 24 -1.652 10.810 -2.139 1.00 0.42 H new ATOM 0 HB2 GLU A 24 -2.485 13.045 -0.240 1.00 0.48 H new ATOM 0 HB3 GLU A 24 -0.821 12.735 -0.695 1.00 0.48 H new ATOM 0 HG2 GLU A 24 -3.046 13.178 -2.750 1.00 0.47 H new ATOM 0 HG3 GLU A 24 -2.055 14.484 -2.132 1.00 0.47 H new ATOM 329 N VAL A 25 -2.653 9.616 0.581 1.00 0.32 N ATOM 330 CA VAL A 25 -2.286 8.743 1.695 1.00 0.31 C ATOM 331 C VAL A 25 -2.215 7.310 1.175 1.00 0.26 C ATOM 332 O VAL A 25 -3.037 6.910 0.348 1.00 0.28 O ATOM 333 CB VAL A 25 -3.312 8.857 2.830 1.00 0.35 C ATOM 334 CG1 VAL A 25 -3.029 7.800 3.906 1.00 0.44 C ATOM 335 CG2 VAL A 25 -3.217 10.249 3.458 1.00 0.47 C ATOM 0 H VAL A 25 -3.650 9.639 0.365 1.00 0.32 H new ATOM 0 HA VAL A 25 -1.317 9.040 2.097 1.00 0.31 H new ATOM 0 HB VAL A 25 -4.311 8.697 2.424 1.00 0.35 H new ATOM 0 HG11 VAL A 25 -3.763 7.890 4.707 1.00 0.44 H new ATOM 0 HG12 VAL A 25 -3.093 6.805 3.465 1.00 0.44 H new ATOM 0 HG13 VAL A 25 -2.029 7.953 4.312 1.00 0.44 H new ATOM 0 HG21 VAL A 25 -3.945 10.334 4.265 1.00 0.47 H new ATOM 0 HG22 VAL A 25 -2.214 10.401 3.856 1.00 0.47 H new ATOM 0 HG23 VAL A 25 -3.425 11.005 2.701 1.00 0.47 H new ATOM 345 N CYS A 26 -1.207 6.553 1.612 1.00 0.26 N ATOM 346 CA CYS A 26 -1.039 5.191 1.134 1.00 0.27 C ATOM 347 C CYS A 26 -0.950 4.174 2.263 1.00 0.27 C ATOM 348 O CYS A 26 -0.537 4.489 3.378 1.00 0.32 O ATOM 349 CB CYS A 26 0.238 5.099 0.313 1.00 0.31 C ATOM 350 SG CYS A 26 1.673 4.963 1.416 1.00 0.29 S ATOM 0 H CYS A 26 -0.506 6.860 2.287 1.00 0.26 H new ATOM 0 HA CYS A 26 -1.920 4.956 0.536 1.00 0.27 H new ATOM 0 HB2 CYS A 26 0.194 4.234 -0.349 1.00 0.31 H new ATOM 0 HB3 CYS A 26 0.338 5.980 -0.321 1.00 0.31 H new ATOM 355 N LYS A 27 -1.326 2.938 1.942 1.00 0.27 N ATOM 356 CA LYS A 27 -1.273 1.832 2.901 1.00 0.29 C ATOM 357 C LYS A 27 -1.168 0.500 2.158 1.00 0.28 C ATOM 358 O LYS A 27 -1.511 0.412 0.975 1.00 0.37 O ATOM 359 CB LYS A 27 -2.526 1.783 3.789 1.00 0.34 C ATOM 360 CG LYS A 27 -3.122 3.179 4.000 1.00 0.34 C ATOM 361 CD LYS A 27 -4.614 3.058 4.355 1.00 0.35 C ATOM 362 CE LYS A 27 -5.356 2.225 3.297 1.00 0.34 C ATOM 363 NZ LYS A 27 -4.900 2.622 1.934 1.00 0.33 N ATOM 0 H LYS A 27 -1.673 2.674 1.020 1.00 0.27 H new ATOM 0 HA LYS A 27 -0.398 1.997 3.530 1.00 0.29 H new ATOM 0 HB2 LYS A 27 -3.272 1.133 3.331 1.00 0.34 H new ATOM 0 HB3 LYS A 27 -2.272 1.345 4.754 1.00 0.34 H new ATOM 0 HG2 LYS A 27 -2.589 3.695 4.798 1.00 0.34 H new ATOM 0 HG3 LYS A 27 -3.001 3.777 3.097 1.00 0.34 H new ATOM 0 HD2 LYS A 27 -4.724 2.593 5.335 1.00 0.35 H new ATOM 0 HD3 LYS A 27 -5.059 4.051 4.422 1.00 0.35 H new ATOM 0 HE2 LYS A 27 -5.168 1.164 3.459 1.00 0.34 H new ATOM 0 HE3 LYS A 27 -6.431 2.376 3.390 1.00 0.34 H new ATOM 0 HZ1 LYS A 27 -5.727 2.812 1.333 1.00 0.33 H new ATOM 0 HZ2 LYS A 27 -4.316 3.480 2.000 1.00 0.33 H new ATOM 0 HZ3 LYS A 27 -4.339 1.852 1.518 1.00 0.33 H new ATOM 377 N CYS A 28 -0.734 -0.537 2.865 1.00 0.27 N ATOM 378 CA CYS A 28 -0.633 -1.872 2.281 1.00 0.28 C ATOM 379 C CYS A 28 -1.803 -2.712 2.791 1.00 0.30 C ATOM 380 O CYS A 28 -1.722 -3.302 3.868 1.00 0.41 O ATOM 381 CB CYS A 28 0.697 -2.527 2.674 1.00 0.29 C ATOM 382 SG CYS A 28 1.369 -3.443 1.264 1.00 0.30 S ATOM 0 H CYS A 28 -0.446 -0.481 3.842 1.00 0.27 H new ATOM 0 HA CYS A 28 -0.668 -1.803 1.194 1.00 0.28 H new ATOM 0 HB2 CYS A 28 1.407 -1.765 2.996 1.00 0.29 H new ATOM 0 HB3 CYS A 28 0.546 -3.200 3.518 1.00 0.29 H new ATOM 387 N ASN A 29 -2.905 -2.733 2.044 1.00 0.26 N ATOM 388 CA ASN A 29 -4.087 -3.474 2.491 1.00 0.30 C ATOM 389 C ASN A 29 -4.785 -4.221 1.354 1.00 0.29 C ATOM 390 O ASN A 29 -4.931 -3.709 0.244 1.00 0.30 O ATOM 391 CB ASN A 29 -5.080 -2.506 3.144 1.00 0.35 C ATOM 392 CG ASN A 29 -4.443 -1.835 4.355 1.00 0.52 C ATOM 393 OD1 ASN A 29 -4.017 -0.689 4.277 1.00 0.74 O ATOM 394 ND2 ASN A 29 -4.355 -2.484 5.478 1.00 0.92 N ATOM 0 H ASN A 29 -3.007 -2.258 1.147 1.00 0.26 H new ATOM 0 HA ASN A 29 -3.745 -4.221 3.208 1.00 0.30 H new ATOM 0 HB2 ASN A 29 -5.391 -1.751 2.422 1.00 0.35 H new ATOM 0 HB3 ASN A 29 -5.978 -3.045 3.448 1.00 0.35 H new ATOM 0 HD21 ASN A 29 -3.932 -2.039 6.292 1.00 0.92 H new ATOM 0 HD22 ASN A 29 -4.709 -3.438 5.545 1.00 0.92 H new ATOM 401 N ILE A 30 -5.244 -5.429 1.668 1.00 0.34 N ATOM 402 CA ILE A 30 -5.968 -6.262 0.707 1.00 0.37 C ATOM 403 C ILE A 30 -7.332 -5.665 0.388 1.00 0.36 C ATOM 404 O ILE A 30 -8.004 -5.106 1.253 1.00 0.39 O ATOM 405 CB ILE A 30 -6.133 -7.704 1.226 1.00 0.43 C ATOM 406 CG1 ILE A 30 -5.820 -7.768 2.726 1.00 0.44 C ATOM 407 CG2 ILE A 30 -5.218 -8.662 0.455 1.00 0.49 C ATOM 408 CD1 ILE A 30 -4.306 -7.647 2.935 1.00 0.46 C ATOM 0 H ILE A 30 -5.127 -5.857 2.586 1.00 0.34 H new ATOM 0 HA ILE A 30 -5.375 -6.292 -0.207 1.00 0.37 H new ATOM 0 HB ILE A 30 -7.167 -8.010 1.068 1.00 0.43 H new ATOM 0 HG12 ILE A 30 -6.336 -6.964 3.251 1.00 0.44 H new ATOM 0 HG13 ILE A 30 -6.182 -8.707 3.145 1.00 0.44 H new ATOM 0 HG21 ILE A 30 -5.349 -9.675 0.836 1.00 0.49 H new ATOM 0 HG22 ILE A 30 -5.474 -8.636 -0.604 1.00 0.49 H new ATOM 0 HG23 ILE A 30 -4.180 -8.357 0.585 1.00 0.49 H new ATOM 0 HD11 ILE A 30 -4.081 -7.692 4.001 1.00 0.46 H new ATOM 0 HD12 ILE A 30 -3.801 -8.466 2.423 1.00 0.46 H new ATOM 0 HD13 ILE A 30 -3.958 -6.697 2.531 1.00 0.46 H new ATOM 420 N GLY A 31 -7.717 -5.789 -0.874 1.00 0.37 N ATOM 421 CA GLY A 31 -8.995 -5.260 -1.353 1.00 0.39 C ATOM 422 C GLY A 31 -8.772 -4.102 -2.320 1.00 0.38 C ATOM 423 O GLY A 31 -9.639 -3.779 -3.131 1.00 0.44 O ATOM 0 H GLY A 31 -7.162 -6.254 -1.592 1.00 0.37 H new ATOM 0 HA2 GLY A 31 -9.558 -6.051 -1.849 1.00 0.39 H new ATOM 0 HA3 GLY A 31 -9.595 -4.923 -0.507 1.00 0.39 H new ATOM 427 N LYS A 32 -7.591 -3.501 -2.240 1.00 0.33 N ATOM 428 CA LYS A 32 -7.228 -2.394 -3.121 1.00 0.34 C ATOM 429 C LYS A 32 -5.801 -2.592 -3.631 1.00 0.33 C ATOM 430 O LYS A 32 -4.888 -2.865 -2.852 1.00 0.38 O ATOM 431 CB LYS A 32 -7.345 -1.058 -2.371 1.00 0.39 C ATOM 432 CG LYS A 32 -7.002 0.104 -3.319 1.00 0.43 C ATOM 433 CD LYS A 32 -8.004 1.257 -3.124 1.00 0.50 C ATOM 434 CE LYS A 32 -7.328 2.432 -2.404 1.00 0.41 C ATOM 435 NZ LYS A 32 -6.792 3.391 -3.414 1.00 0.32 N ATOM 0 H LYS A 32 -6.865 -3.762 -1.572 1.00 0.33 H new ATOM 0 HA LYS A 32 -7.911 -2.374 -3.970 1.00 0.34 H new ATOM 0 HB2 LYS A 32 -8.356 -0.936 -1.982 1.00 0.39 H new ATOM 0 HB3 LYS A 32 -6.671 -1.051 -1.514 1.00 0.39 H new ATOM 0 HG2 LYS A 32 -5.989 0.455 -3.125 1.00 0.43 H new ATOM 0 HG3 LYS A 32 -7.028 -0.240 -4.353 1.00 0.43 H new ATOM 0 HD2 LYS A 32 -8.385 1.585 -4.091 1.00 0.50 H new ATOM 0 HD3 LYS A 32 -8.860 0.910 -2.545 1.00 0.50 H new ATOM 0 HE2 LYS A 32 -8.044 2.934 -1.753 1.00 0.41 H new ATOM 0 HE3 LYS A 32 -6.521 2.067 -1.768 1.00 0.41 H new ATOM 0 HZ1 LYS A 32 -6.709 4.335 -2.986 1.00 0.32 H new ATOM 0 HZ2 LYS A 32 -5.855 3.072 -3.733 1.00 0.32 H new ATOM 0 HZ3 LYS A 32 -7.438 3.435 -4.228 1.00 0.32 H new ATOM 449 N LYS A 33 -5.618 -2.471 -4.942 1.00 0.37 N ATOM 450 CA LYS A 33 -4.297 -2.651 -5.539 1.00 0.42 C ATOM 451 C LYS A 33 -3.947 -1.472 -6.442 1.00 0.37 C ATOM 452 O LYS A 33 -4.211 -1.498 -7.650 1.00 0.42 O ATOM 453 CB LYS A 33 -4.266 -3.951 -6.350 1.00 0.59 C ATOM 454 CG LYS A 33 -2.873 -4.149 -6.964 1.00 0.63 C ATOM 455 CD LYS A 33 -2.959 -4.069 -8.496 1.00 0.62 C ATOM 456 CE LYS A 33 -1.866 -3.138 -9.031 1.00 0.61 C ATOM 457 NZ LYS A 33 -2.318 -1.723 -8.903 1.00 0.46 N ATOM 0 H LYS A 33 -6.359 -2.251 -5.607 1.00 0.37 H new ATOM 0 HA LYS A 33 -3.560 -2.705 -4.737 1.00 0.42 H new ATOM 0 HB2 LYS A 33 -4.514 -4.796 -5.708 1.00 0.59 H new ATOM 0 HB3 LYS A 33 -5.019 -3.917 -7.137 1.00 0.59 H new ATOM 0 HG2 LYS A 33 -2.190 -3.387 -6.589 1.00 0.63 H new ATOM 0 HG3 LYS A 33 -2.468 -5.116 -6.664 1.00 0.63 H new ATOM 0 HD2 LYS A 33 -2.846 -5.063 -8.928 1.00 0.62 H new ATOM 0 HD3 LYS A 33 -3.941 -3.702 -8.795 1.00 0.62 H new ATOM 0 HE2 LYS A 33 -0.940 -3.288 -8.475 1.00 0.61 H new ATOM 0 HE3 LYS A 33 -1.653 -3.371 -10.074 1.00 0.61 H new ATOM 0 HZ1 LYS A 33 -2.249 -1.252 -9.827 1.00 0.46 H new ATOM 0 HZ2 LYS A 33 -3.305 -1.702 -8.577 1.00 0.46 H new ATOM 0 HZ3 LYS A 33 -1.716 -1.227 -8.216 1.00 0.46 H new ATOM 471 N ASP A 34 -3.344 -0.445 -5.857 1.00 0.32 N ATOM 472 CA ASP A 34 -2.960 0.733 -6.621 1.00 0.31 C ATOM 473 C ASP A 34 -1.517 0.603 -7.131 1.00 0.41 C ATOM 474 O ASP A 34 -1.091 -0.521 -7.363 1.00 0.43 O ATOM 475 CB ASP A 34 -3.118 1.977 -5.738 1.00 0.32 C ATOM 476 CG ASP A 34 -4.557 2.091 -5.236 1.00 0.35 C ATOM 477 OD1 ASP A 34 -5.456 1.668 -5.941 1.00 0.81 O ATOM 478 OD2 ASP A 34 -4.746 2.608 -4.146 1.00 0.34 O ATOM 479 OXT ASP A 34 -0.864 1.619 -7.300 1.00 0.73 O ATOM 0 H ASP A 34 -3.112 -0.404 -4.865 1.00 0.32 H new ATOM 0 HA ASP A 34 -3.609 0.827 -7.492 1.00 0.31 H new ATOM 0 HB2 ASP A 34 -2.434 1.920 -4.892 1.00 0.32 H new ATOM 0 HB3 ASP A 34 -2.851 2.870 -6.304 1.00 0.32 H new TER 484 ASP A 34