USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 168 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 5 CYS SG : rot 138:sc= 0.557 USER MOD Set 1.2: A 10 CYS SG : rot -136:sc= 0.437 USER MOD Set 1.3: A 19 HIS :FLIP no HD1:sc= -4.94 F(o=-20!,f=-15) USER MOD Set 1.4: A 22 HIS : no HD1:sc= -6.45! C(o=-15!,f=-23!) USER MOD Set 1.5: A 23 CYS SG : rot -179:sc= -5.06! USER MOD Single : A 1 ALA N :NH3+ -108:sc= 0.09 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -144:sc= -1.01 (180deg=-2.97!) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 20 MET CE :methyl 167:sc= 0 (180deg=-0.325) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -155:sc= -0.541 (180deg=-1.08) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.539 4.501 3.678 1.00 0.00 N ATOM 2 CA ALA A 1 -2.330 3.139 4.234 1.00 0.00 C ATOM 3 C ALA A 1 -2.898 2.073 3.303 1.00 0.00 C ATOM 4 O ALA A 1 -3.685 2.375 2.406 1.00 0.00 O ATOM 5 CB ALA A 1 -2.967 3.029 5.611 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.630 4.886 3.351 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.202 4.452 2.878 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.931 5.121 4.415 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.257 2.972 4.325 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.807 2.026 6.007 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.514 3.760 6.281 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.037 3.222 5.533 1.00 0.00 H new ATOM 13 N VAL A 2 -2.491 0.827 3.521 1.00 0.00 N ATOM 14 CA VAL A 2 -2.960 -0.283 2.700 1.00 0.00 C ATOM 15 C VAL A 2 -4.478 -0.415 2.771 1.00 0.00 C ATOM 16 O VAL A 2 -5.130 -0.737 1.777 1.00 0.00 O ATOM 17 CB VAL A 2 -2.313 -1.614 3.136 1.00 0.00 C ATOM 18 CG1 VAL A 2 -2.711 -1.966 4.562 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.693 -2.733 2.177 1.00 0.00 C ATOM 0 H VAL A 2 -1.838 0.561 4.258 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.667 -0.067 1.673 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.230 -1.493 3.108 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.243 -2.908 4.848 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.380 -1.177 5.237 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.795 -2.066 4.623 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.227 -3.664 2.501 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.776 -2.853 2.169 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.348 -2.485 1.173 1.00 0.00 H new ATOM 29 N SER A 3 -5.035 -0.161 3.951 1.00 0.00 N ATOM 30 CA SER A 3 -6.477 -0.250 4.150 1.00 0.00 C ATOM 31 C SER A 3 -7.209 0.726 3.234 1.00 0.00 C ATOM 32 O SER A 3 -8.323 0.454 2.783 1.00 0.00 O ATOM 33 CB SER A 3 -6.831 0.040 5.610 1.00 0.00 C ATOM 34 OG SER A 3 -6.207 -0.889 6.480 1.00 0.00 O ATOM 0 H SER A 3 -4.510 0.108 4.783 1.00 0.00 H new ATOM 0 HA SER A 3 -6.793 -1.263 3.903 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.519 1.052 5.869 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.912 -0.004 5.741 1.00 0.00 H new ATOM 0 HG SER A 3 -6.447 -0.681 7.407 1.00 0.00 H new ATOM 40 N ALA A 4 -6.576 1.861 2.962 1.00 0.00 N ATOM 41 CA ALA A 4 -7.164 2.878 2.098 1.00 0.00 C ATOM 42 C ALA A 4 -6.365 3.030 0.807 1.00 0.00 C ATOM 43 O ALA A 4 -6.348 4.099 0.198 1.00 0.00 O ATOM 44 CB ALA A 4 -7.245 4.209 2.829 1.00 0.00 C ATOM 0 H ALA A 4 -5.654 2.101 3.328 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.172 2.558 1.836 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.686 4.959 2.172 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.864 4.098 3.719 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.244 4.526 3.120 1.00 0.00 H new ATOM 50 N CYS A 5 -5.705 1.952 0.394 1.00 0.00 N ATOM 51 CA CYS A 5 -4.904 1.963 -0.825 1.00 0.00 C ATOM 52 C CYS A 5 -5.758 2.339 -2.032 1.00 0.00 C ATOM 53 O CYS A 5 -6.925 1.957 -2.125 1.00 0.00 O ATOM 54 CB CYS A 5 -4.250 0.592 -1.039 1.00 0.00 C ATOM 55 SG CYS A 5 -3.588 0.318 -2.717 1.00 0.00 S ATOM 0 H CYS A 5 -5.709 1.059 0.887 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.121 2.714 -0.716 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.440 0.475 -0.320 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.984 -0.184 -0.821 1.00 0.00 H new ATOM 0 HG CYS A 5 -2.433 -0.273 -2.637 1.00 0.00 H new ATOM 60 N ALA A 6 -5.165 3.086 -2.957 1.00 0.00 N ATOM 61 CA ALA A 6 -5.863 3.510 -4.163 1.00 0.00 C ATOM 62 C ALA A 6 -5.481 2.631 -5.349 1.00 0.00 C ATOM 63 O ALA A 6 -6.262 2.461 -6.285 1.00 0.00 O ATOM 64 CB ALA A 6 -5.558 4.970 -4.464 1.00 0.00 C ATOM 0 H ALA A 6 -4.200 3.411 -2.893 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.934 3.404 -3.993 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.086 5.273 -5.368 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -5.884 5.589 -3.628 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.485 5.095 -4.612 1.00 0.00 H new ATOM 70 N LEU A 7 -4.275 2.074 -5.303 1.00 0.00 N ATOM 71 CA LEU A 7 -3.789 1.211 -6.372 1.00 0.00 C ATOM 72 C LEU A 7 -4.533 -0.123 -6.374 1.00 0.00 C ATOM 73 O LEU A 7 -5.155 -0.495 -5.378 1.00 0.00 O ATOM 74 CB LEU A 7 -2.285 0.969 -6.217 1.00 0.00 C ATOM 75 CG LEU A 7 -1.389 2.054 -6.816 1.00 0.00 C ATOM 76 CD1 LEU A 7 0.065 1.813 -6.439 1.00 0.00 C ATOM 77 CD2 LEU A 7 -1.547 2.101 -8.329 1.00 0.00 C ATOM 0 H LEU A 7 -3.616 2.206 -4.536 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.973 1.712 -7.322 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.055 0.875 -5.156 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.036 0.016 -6.683 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.695 3.017 -6.408 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.688 2.595 -6.874 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.167 1.829 -5.354 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.383 0.842 -6.819 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.902 2.879 -8.738 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.268 1.137 -8.754 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.585 2.321 -8.580 1.00 0.00 H new ATOM 89 N PRO A 8 -4.479 -0.863 -7.495 1.00 0.00 N ATOM 90 CA PRO A 8 -5.152 -2.160 -7.619 1.00 0.00 C ATOM 91 C PRO A 8 -4.538 -3.221 -6.709 1.00 0.00 C ATOM 92 O PRO A 8 -3.942 -4.189 -7.181 1.00 0.00 O ATOM 93 CB PRO A 8 -4.951 -2.531 -9.090 1.00 0.00 C ATOM 94 CG PRO A 8 -3.740 -1.775 -9.513 1.00 0.00 C ATOM 95 CD PRO A 8 -3.760 -0.493 -8.729 1.00 0.00 C ATOM 0 HA PRO A 8 -6.199 -2.104 -7.323 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.809 -3.605 -9.211 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.819 -2.255 -9.689 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.833 -2.344 -9.308 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.757 -1.578 -10.585 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -2.753 -0.136 -8.516 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.273 0.302 -9.271 1.00 0.00 H new ATOM 103 N LYS A 9 -4.691 -3.032 -5.402 1.00 0.00 N ATOM 104 CA LYS A 9 -4.155 -3.971 -4.424 1.00 0.00 C ATOM 105 C LYS A 9 -2.633 -4.037 -4.503 1.00 0.00 C ATOM 106 O LYS A 9 -2.068 -4.340 -5.554 1.00 0.00 O ATOM 107 CB LYS A 9 -4.749 -5.365 -4.642 1.00 0.00 C ATOM 108 CG LYS A 9 -6.261 -5.363 -4.794 1.00 0.00 C ATOM 109 CD LYS A 9 -6.737 -6.539 -5.632 1.00 0.00 C ATOM 110 CE LYS A 9 -6.567 -7.855 -4.893 1.00 0.00 C ATOM 111 NZ LYS A 9 -5.144 -8.292 -4.857 1.00 0.00 N ATOM 0 H LYS A 9 -5.183 -2.236 -4.996 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.433 -3.616 -3.432 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.303 -5.806 -5.533 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.477 -6.003 -3.801 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.727 -5.404 -3.809 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.580 -4.430 -5.259 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.786 -6.400 -5.893 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.178 -6.571 -6.567 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.940 -7.750 -3.874 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.171 -8.623 -5.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.097 -9.328 -4.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.629 -7.862 -5.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.711 -7.992 -3.960 1.00 0.00 H new ATOM 125 N CYS A 10 -1.975 -3.755 -3.383 1.00 0.00 N ATOM 126 CA CYS A 10 -0.517 -3.786 -3.322 1.00 0.00 C ATOM 127 C CYS A 10 -0.041 -4.789 -2.278 1.00 0.00 C ATOM 128 O CYS A 10 0.688 -5.730 -2.592 1.00 0.00 O ATOM 129 CB CYS A 10 0.032 -2.398 -2.990 1.00 0.00 C ATOM 130 SG CYS A 10 -0.567 -1.073 -4.089 1.00 0.00 S ATOM 0 H CYS A 10 -2.428 -3.502 -2.505 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.145 -4.094 -4.299 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.235 -2.151 -1.963 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.121 -2.430 -3.038 1.00 0.00 H new ATOM 0 HG CYS A 10 0.424 -0.297 -4.414 1.00 0.00 H new ATOM 135 N ALA A 11 -0.456 -4.578 -1.033 1.00 0.00 N ATOM 136 CA ALA A 11 -0.072 -5.459 0.064 1.00 0.00 C ATOM 137 C ALA A 11 -0.466 -6.904 -0.225 1.00 0.00 C ATOM 138 O ALA A 11 -1.623 -7.289 -0.054 1.00 0.00 O ATOM 139 CB ALA A 11 -0.708 -4.987 1.362 1.00 0.00 C ATOM 0 H ALA A 11 -1.059 -3.803 -0.758 1.00 0.00 H new ATOM 0 HA ALA A 11 1.013 -5.421 0.166 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.414 -5.652 2.174 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.373 -3.974 1.584 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.793 -4.996 1.260 1.00 0.00 H new ATOM 145 N ALA A 12 0.504 -7.700 -0.661 1.00 0.00 N ATOM 146 CA ALA A 12 0.260 -9.103 -0.972 1.00 0.00 C ATOM 147 C ALA A 12 0.625 -10.001 0.207 1.00 0.00 C ATOM 148 O ALA A 12 0.864 -11.197 0.036 1.00 0.00 O ATOM 149 CB ALA A 12 1.039 -9.512 -2.211 1.00 0.00 C ATOM 0 H ALA A 12 1.467 -7.397 -0.807 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.805 -9.225 -1.170 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.847 -10.562 -2.431 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.725 -8.901 -3.057 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.105 -9.367 -2.035 1.00 0.00 H new ATOM 155 N ALA A 13 0.668 -9.419 1.403 1.00 0.00 N ATOM 156 CA ALA A 13 1.005 -10.171 2.606 1.00 0.00 C ATOM 157 C ALA A 13 0.891 -9.297 3.851 1.00 0.00 C ATOM 158 O ALA A 13 1.664 -9.445 4.797 1.00 0.00 O ATOM 159 CB ALA A 13 2.406 -10.749 2.492 1.00 0.00 C ATOM 0 H ALA A 13 0.474 -8.431 1.564 1.00 0.00 H new ATOM 0 HA ALA A 13 0.293 -10.990 2.703 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.644 -11.308 3.397 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.456 -11.415 1.631 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.125 -9.939 2.366 1.00 0.00 H new ATOM 165 N ALA A 14 -0.079 -8.387 3.845 1.00 0.00 N ATOM 166 CA ALA A 14 -0.293 -7.490 4.975 1.00 0.00 C ATOM 167 C ALA A 14 0.962 -6.678 5.283 1.00 0.00 C ATOM 168 O ALA A 14 1.503 -6.746 6.387 1.00 0.00 O ATOM 169 CB ALA A 14 -0.728 -8.282 6.199 1.00 0.00 C ATOM 0 H ALA A 14 -0.729 -8.252 3.070 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.085 -6.791 4.707 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.885 -7.601 7.036 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.657 -8.808 5.980 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.046 -9.004 6.459 1.00 0.00 H new ATOM 175 N ASN A 15 1.420 -5.910 4.299 1.00 0.00 N ATOM 176 CA ASN A 15 2.610 -5.084 4.469 1.00 0.00 C ATOM 177 C ASN A 15 2.394 -3.695 3.898 1.00 0.00 C ATOM 178 O ASN A 15 2.529 -3.463 2.696 1.00 0.00 O ATOM 179 CB ASN A 15 3.823 -5.744 3.811 1.00 0.00 C ATOM 180 CG ASN A 15 5.093 -5.555 4.618 1.00 0.00 C ATOM 181 OD1 ASN A 15 5.267 -4.540 5.294 1.00 0.00 O ATOM 182 ND2 ASN A 15 5.989 -6.532 4.550 1.00 0.00 N ATOM 0 H ASN A 15 0.986 -5.843 3.378 1.00 0.00 H new ATOM 0 HA ASN A 15 2.801 -4.989 5.538 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.630 -6.810 3.686 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.964 -5.327 2.814 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.863 -6.459 5.071 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.803 -7.355 3.977 1.00 0.00 H new ATOM 189 N VAL A 16 2.062 -2.780 4.789 1.00 0.00 N ATOM 190 CA VAL A 16 1.822 -1.395 4.439 1.00 0.00 C ATOM 191 C VAL A 16 3.042 -0.779 3.756 1.00 0.00 C ATOM 192 O VAL A 16 2.911 -0.037 2.783 1.00 0.00 O ATOM 193 CB VAL A 16 1.467 -0.606 5.713 1.00 0.00 C ATOM 194 CG1 VAL A 16 1.909 0.851 5.622 1.00 0.00 C ATOM 195 CG2 VAL A 16 -0.024 -0.698 5.996 1.00 0.00 C ATOM 0 H VAL A 16 1.951 -2.980 5.783 1.00 0.00 H new ATOM 0 HA VAL A 16 0.991 -1.349 3.735 1.00 0.00 H new ATOM 0 HB VAL A 16 2.012 -1.058 6.542 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.639 1.371 6.541 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.989 0.896 5.483 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.415 1.329 4.776 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.258 -0.135 6.900 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.580 -0.283 5.155 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.304 -1.742 6.136 1.00 0.00 H new ATOM 205 N ALA A 17 4.228 -1.090 4.273 1.00 0.00 N ATOM 206 CA ALA A 17 5.466 -0.565 3.711 1.00 0.00 C ATOM 207 C ALA A 17 5.557 -0.860 2.219 1.00 0.00 C ATOM 208 O ALA A 17 5.806 0.036 1.413 1.00 0.00 O ATOM 209 CB ALA A 17 6.668 -1.146 4.442 1.00 0.00 C ATOM 0 H ALA A 17 4.356 -1.702 5.079 1.00 0.00 H new ATOM 0 HA ALA A 17 5.466 0.517 3.842 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.585 -0.744 4.011 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.616 -0.879 5.497 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.665 -2.231 4.342 1.00 0.00 H new ATOM 215 N ALA A 18 5.341 -2.119 1.857 1.00 0.00 N ATOM 216 CA ALA A 18 5.387 -2.527 0.459 1.00 0.00 C ATOM 217 C ALA A 18 4.349 -1.766 -0.360 1.00 0.00 C ATOM 218 O ALA A 18 4.480 -1.631 -1.576 1.00 0.00 O ATOM 219 CB ALA A 18 5.163 -4.027 0.339 1.00 0.00 C ATOM 0 H ALA A 18 5.133 -2.873 2.511 1.00 0.00 H new ATOM 0 HA ALA A 18 6.375 -2.289 0.064 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.200 -4.318 -0.711 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.941 -4.556 0.890 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.188 -4.283 0.752 1.00 0.00 H new ATOM 225 N HIS A 19 3.316 -1.270 0.318 1.00 0.00 N ATOM 226 CA HIS A 19 2.255 -0.520 -0.341 1.00 0.00 C ATOM 227 C HIS A 19 2.568 0.978 -0.378 1.00 0.00 C ATOM 228 O HIS A 19 2.724 1.560 -1.447 1.00 0.00 O ATOM 229 CB HIS A 19 0.915 -0.775 0.366 1.00 0.00 C ATOM 230 CG HIS A 19 -0.026 0.390 0.318 1.00 0.00 C ATOM 231 ND1 HIS A 19 -0.327 1.279 1.298 1.00 0.00 N flip ATOM 232 CD2 HIS A 19 -0.698 0.748 -0.830 1.00 0.00 C flip ATOM 233 CE1 HIS A 19 -1.184 2.195 0.752 1.00 0.00 C flip ATOM 234 NE2 HIS A 19 -1.373 1.836 -0.525 1.00 0.00 N flip ATOM 0 H HIS A 19 3.193 -1.376 1.325 1.00 0.00 H new ATOM 0 HA HIS A 19 2.185 -0.866 -1.372 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.432 -1.639 -0.091 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.108 -1.032 1.408 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.676 0.241 -1.783 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.624 3.044 1.254 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.967 2.344 -1.180 1.00 0.00 H new ATOM 242 N MET A 20 2.647 1.601 0.793 1.00 0.00 N ATOM 243 CA MET A 20 2.925 3.034 0.879 1.00 0.00 C ATOM 244 C MET A 20 4.138 3.433 0.035 1.00 0.00 C ATOM 245 O MET A 20 4.275 4.592 -0.355 1.00 0.00 O ATOM 246 CB MET A 20 3.151 3.441 2.337 1.00 0.00 C ATOM 247 CG MET A 20 2.646 4.837 2.664 1.00 0.00 C ATOM 248 SD MET A 20 2.032 4.974 4.354 1.00 0.00 S ATOM 249 CE MET A 20 3.417 4.306 5.272 1.00 0.00 C ATOM 0 H MET A 20 2.523 1.140 1.694 1.00 0.00 H new ATOM 0 HA MET A 20 2.056 3.559 0.482 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.653 2.722 2.988 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.217 3.388 2.559 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.452 5.555 2.515 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.849 5.103 1.969 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.294 4.531 6.331 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.459 3.226 5.133 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.343 4.754 4.911 1.00 0.00 H new ATOM 259 N THR A 21 5.019 2.474 -0.235 1.00 0.00 N ATOM 260 CA THR A 21 6.222 2.731 -1.025 1.00 0.00 C ATOM 261 C THR A 21 5.897 3.416 -2.354 1.00 0.00 C ATOM 262 O THR A 21 6.750 4.084 -2.939 1.00 0.00 O ATOM 263 CB THR A 21 6.970 1.424 -1.286 1.00 0.00 C ATOM 264 OG1 THR A 21 8.199 1.673 -1.945 1.00 0.00 O ATOM 265 CG2 THR A 21 6.185 0.444 -2.132 1.00 0.00 C ATOM 0 H THR A 21 4.923 1.509 0.082 1.00 0.00 H new ATOM 0 HA THR A 21 6.854 3.406 -0.448 1.00 0.00 H new ATOM 0 HB THR A 21 7.132 0.982 -0.303 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.664 0.825 -2.102 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.773 -0.462 -2.279 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.252 0.193 -1.627 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.964 0.894 -3.100 1.00 0.00 H new ATOM 273 N HIS A 22 4.665 3.248 -2.831 1.00 0.00 N ATOM 274 CA HIS A 22 4.247 3.852 -4.095 1.00 0.00 C ATOM 275 C HIS A 22 2.970 4.654 -3.918 1.00 0.00 C ATOM 276 O HIS A 22 2.771 5.688 -4.557 1.00 0.00 O ATOM 277 CB HIS A 22 4.016 2.773 -5.156 1.00 0.00 C ATOM 278 CG HIS A 22 3.433 1.502 -4.613 1.00 0.00 C ATOM 279 ND1 HIS A 22 4.078 0.289 -4.713 1.00 0.00 N ATOM 280 CD2 HIS A 22 2.269 1.252 -3.951 1.00 0.00 C ATOM 281 CE1 HIS A 22 3.346 -0.647 -4.143 1.00 0.00 C ATOM 282 NE2 HIS A 22 2.245 -0.092 -3.672 1.00 0.00 N ATOM 0 H HIS A 22 3.942 2.701 -2.364 1.00 0.00 H new ATOM 0 HA HIS A 22 5.045 4.519 -4.421 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.350 3.168 -5.923 1.00 0.00 H new ATOM 0 HB3 HIS A 22 4.965 2.547 -5.643 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.509 1.975 -3.694 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.604 -1.693 -4.073 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.498 -0.582 -3.180 1.00 0.00 H new ATOM 291 N CYS A 23 2.102 4.153 -3.058 1.00 0.00 N ATOM 292 CA CYS A 23 0.829 4.785 -2.791 1.00 0.00 C ATOM 293 C CYS A 23 0.974 5.907 -1.766 1.00 0.00 C ATOM 294 O CYS A 23 2.082 6.231 -1.338 1.00 0.00 O ATOM 295 CB CYS A 23 -0.139 3.727 -2.284 1.00 0.00 C ATOM 296 SG CYS A 23 -0.976 2.777 -3.601 1.00 0.00 S ATOM 0 H CYS A 23 2.262 3.297 -2.527 1.00 0.00 H new ATOM 0 HA CYS A 23 0.449 5.231 -3.710 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.404 3.034 -1.641 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.895 4.210 -1.665 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.796 1.922 -3.065 1.00 0.00 H new ATOM 301 N ALA A 24 -0.152 6.496 -1.378 1.00 0.00 N ATOM 302 CA ALA A 24 -0.151 7.580 -0.404 1.00 0.00 C ATOM 303 C ALA A 24 0.667 8.766 -0.906 1.00 0.00 C ATOM 304 O ALA A 24 1.700 9.111 -0.329 1.00 0.00 O ATOM 305 CB ALA A 24 0.388 7.089 0.931 1.00 0.00 C ATOM 0 H ALA A 24 -1.077 6.240 -1.724 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.179 7.914 -0.266 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.383 7.909 1.649 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.240 6.279 1.301 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.408 6.727 0.801 1.00 0.00 H new ATOM 311 N LYS A 25 0.199 9.388 -1.983 1.00 0.00 N ATOM 312 CA LYS A 25 0.886 10.536 -2.562 1.00 0.00 C ATOM 313 C LYS A 25 -0.076 11.390 -3.381 1.00 0.00 C ATOM 314 O LYS A 25 -1.028 10.823 -3.955 1.00 0.00 O ATOM 315 CB LYS A 25 2.047 10.070 -3.443 1.00 0.00 C ATOM 316 CG LYS A 25 3.015 11.182 -3.811 1.00 0.00 C ATOM 317 CD LYS A 25 3.582 10.987 -5.209 1.00 0.00 C ATOM 318 CE LYS A 25 2.712 11.657 -6.260 1.00 0.00 C ATOM 319 NZ LYS A 25 1.464 10.887 -6.521 1.00 0.00 N ATOM 320 OXT LYS A 25 0.129 12.621 -3.438 1.00 1.00 O ATOM 0 H LYS A 25 -0.654 9.116 -2.472 1.00 0.00 H new ATOM 0 HA LYS A 25 1.278 11.143 -1.746 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.592 9.282 -2.924 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.646 9.632 -4.357 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.505 12.144 -3.755 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.830 11.211 -3.087 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.591 11.397 -5.254 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.661 9.922 -5.426 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.455 12.664 -5.931 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.276 11.759 -7.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.118 11.100 -7.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.661 9.869 -6.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.739 11.154 -5.824 1.00 0.00 H new