USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 218 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot -59:sc= 0.8 USER MOD Single : A 6 LYS NZ :NH3+ -130:sc= 0.969 (180deg=-1.13) USER MOD Single : A 8 ASN : amide:sc= -1.5! C(o=-1.5!,f=-1.9!) USER MOD Single : A 14 SER OG : rot -132:sc= -0.988 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -27.143 -2.223 -0.678 1.00 0.00 N ATOM 2 CA MET A 1 -26.684 -2.557 0.701 1.00 0.00 C ATOM 3 C MET A 1 -25.617 -1.561 1.163 1.00 0.00 C ATOM 4 O MET A 1 -24.500 -1.578 0.682 1.00 0.00 O ATOM 5 CB MET A 1 -26.094 -3.962 0.586 1.00 0.00 C ATOM 6 CG MET A 1 -26.003 -4.592 1.976 1.00 0.00 C ATOM 7 SD MET A 1 -27.650 -5.131 2.499 1.00 0.00 S ATOM 8 CE MET A 1 -27.299 -6.905 2.548 1.00 0.00 C ATOM 0 H1 MET A 1 -27.867 -2.907 -0.978 1.00 0.00 H new ATOM 0 H2 MET A 1 -27.547 -1.265 -0.687 1.00 0.00 H new ATOM 0 H3 MET A 1 -26.335 -2.264 -1.332 1.00 0.00 H new ATOM 0 HA MET A 1 -27.493 -2.510 1.430 1.00 0.00 H new ATOM 0 HB2 MET A 1 -26.716 -4.577 -0.064 1.00 0.00 H new ATOM 0 HB3 MET A 1 -25.105 -3.916 0.130 1.00 0.00 H new ATOM 0 HG2 MET A 1 -25.319 -5.440 1.959 1.00 0.00 H new ATOM 0 HG3 MET A 1 -25.600 -3.872 2.688 1.00 0.00 H new ATOM 0 HE1 MET A 1 -28.195 -7.445 2.854 1.00 0.00 H new ATOM 0 HE2 MET A 1 -26.992 -7.243 1.558 1.00 0.00 H new ATOM 0 HE3 MET A 1 -26.498 -7.098 3.262 1.00 0.00 H new ATOM 20 N PRO A 2 -26.001 -0.722 2.086 1.00 0.00 N ATOM 21 CA PRO A 2 -25.070 0.297 2.626 1.00 0.00 C ATOM 22 C PRO A 2 -24.047 -0.357 3.560 1.00 0.00 C ATOM 23 O PRO A 2 -23.936 -0.006 4.719 1.00 0.00 O ATOM 24 CB PRO A 2 -25.982 1.245 3.395 1.00 0.00 C ATOM 25 CG PRO A 2 -27.178 0.424 3.760 1.00 0.00 C ATOM 26 CD PRO A 2 -27.328 -0.643 2.707 1.00 0.00 C ATOM 0 HA PRO A 2 -24.494 0.805 1.853 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -25.486 1.635 4.283 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -26.264 2.103 2.784 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -27.050 -0.024 4.745 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -28.072 1.046 3.806 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -27.620 -1.597 3.145 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -28.094 -0.379 1.978 1.00 0.00 H new ATOM 34 N GLY A 3 -23.297 -1.303 3.064 1.00 0.00 N ATOM 35 CA GLY A 3 -22.284 -1.976 3.922 1.00 0.00 C ATOM 36 C GLY A 3 -21.032 -2.274 3.094 1.00 0.00 C ATOM 37 O GLY A 3 -20.965 -1.951 1.926 1.00 0.00 O ATOM 0 H GLY A 3 -23.343 -1.638 2.102 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -22.030 -1.340 4.770 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -22.693 -2.901 4.329 1.00 0.00 H new ATOM 41 N THR A 4 -20.050 -2.899 3.693 1.00 0.00 N ATOM 42 CA THR A 4 -18.801 -3.233 2.955 1.00 0.00 C ATOM 43 C THR A 4 -18.442 -2.104 1.986 1.00 0.00 C ATOM 44 O THR A 4 -18.152 -2.335 0.829 1.00 0.00 O ATOM 45 CB THR A 4 -19.022 -4.528 2.183 1.00 0.00 C ATOM 46 OG1 THR A 4 -17.837 -4.869 1.479 1.00 0.00 O ATOM 47 CG2 THR A 4 -20.173 -4.338 1.198 1.00 0.00 C ATOM 0 H THR A 4 -20.063 -3.193 4.670 1.00 0.00 H new ATOM 0 HA THR A 4 -17.980 -3.356 3.661 1.00 0.00 H new ATOM 0 HB THR A 4 -19.269 -5.331 2.877 1.00 0.00 H new ATOM 0 HG1 THR A 4 -17.602 -4.144 0.863 1.00 0.00 H new ATOM 0 HG21 THR A 4 -20.334 -5.263 0.644 1.00 0.00 H new ATOM 0 HG22 THR A 4 -21.080 -4.080 1.744 1.00 0.00 H new ATOM 0 HG23 THR A 4 -19.928 -3.536 0.502 1.00 0.00 H new ATOM 55 N ILE A 5 -18.454 -0.886 2.454 1.00 0.00 N ATOM 56 CA ILE A 5 -18.112 0.259 1.574 1.00 0.00 C ATOM 57 C ILE A 5 -17.325 1.288 2.379 1.00 0.00 C ATOM 58 O ILE A 5 -17.858 2.271 2.853 1.00 0.00 O ATOM 59 CB ILE A 5 -19.380 0.900 1.036 1.00 0.00 C ATOM 60 CG1 ILE A 5 -20.019 -0.044 0.022 1.00 0.00 C ATOM 61 CG2 ILE A 5 -19.021 2.219 0.355 1.00 0.00 C ATOM 62 CD1 ILE A 5 -21.535 0.022 0.155 1.00 0.00 C ATOM 0 H ILE A 5 -18.688 -0.637 3.415 1.00 0.00 H new ATOM 0 HA ILE A 5 -17.512 -0.096 0.736 1.00 0.00 H new ATOM 0 HB ILE A 5 -20.080 1.090 1.850 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -19.719 0.233 -0.989 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -19.672 -1.064 0.189 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -19.926 2.686 -0.034 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -18.551 2.886 1.078 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -18.329 2.028 -0.466 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -21.993 -0.652 -0.569 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -21.825 -0.276 1.163 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -21.873 1.041 -0.033 1.00 0.00 H new ATOM 74 N LYS A 6 -16.061 1.057 2.537 1.00 0.00 N ATOM 75 CA LYS A 6 -15.208 1.999 3.311 1.00 0.00 C ATOM 76 C LYS A 6 -13.793 1.969 2.736 1.00 0.00 C ATOM 77 O LYS A 6 -12.908 1.328 3.267 1.00 0.00 O ATOM 78 CB LYS A 6 -15.180 1.565 4.779 1.00 0.00 C ATOM 79 CG LYS A 6 -14.222 2.462 5.562 1.00 0.00 C ATOM 80 CD LYS A 6 -14.888 3.814 5.818 1.00 0.00 C ATOM 81 CE LYS A 6 -13.838 4.814 6.305 1.00 0.00 C ATOM 82 NZ LYS A 6 -13.742 5.827 5.217 1.00 0.00 N ATOM 0 H LYS A 6 -15.571 0.246 2.160 1.00 0.00 H new ATOM 0 HA LYS A 6 -15.609 3.010 3.244 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -16.181 1.626 5.206 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -14.864 0.525 4.855 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -13.956 1.990 6.508 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -13.297 2.600 5.003 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -15.358 4.179 4.905 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -15.678 3.708 6.562 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -14.136 5.273 7.247 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.878 4.327 6.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.744 5.970 4.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -14.267 5.492 4.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.149 6.727 5.544 1.00 0.00 H new ATOM 96 N GLU A 7 -13.577 2.651 1.645 1.00 0.00 N ATOM 97 CA GLU A 7 -12.236 2.656 1.026 1.00 0.00 C ATOM 98 C GLU A 7 -11.923 1.258 0.503 1.00 0.00 C ATOM 99 O GLU A 7 -11.430 0.408 1.218 1.00 0.00 O ATOM 100 CB GLU A 7 -11.203 3.073 2.063 1.00 0.00 C ATOM 101 CG GLU A 7 -11.752 4.238 2.884 1.00 0.00 C ATOM 102 CD GLU A 7 -10.877 4.452 4.120 1.00 0.00 C ATOM 103 OE1 GLU A 7 -10.070 3.584 4.408 1.00 0.00 O ATOM 104 OE2 GLU A 7 -11.029 5.482 4.757 1.00 0.00 O ATOM 0 H GLU A 7 -14.281 3.206 1.158 1.00 0.00 H new ATOM 0 HA GLU A 7 -12.210 3.363 0.197 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.967 2.233 2.716 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -10.275 3.365 1.571 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.772 5.145 2.279 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -12.779 4.032 3.184 1.00 0.00 H new ATOM 111 N ASN A 8 -12.217 1.013 -0.742 1.00 0.00 N ATOM 112 CA ASN A 8 -11.961 -0.320 -1.340 1.00 0.00 C ATOM 113 C ASN A 8 -10.458 -0.510 -1.591 1.00 0.00 C ATOM 114 O ASN A 8 -10.043 -0.940 -2.648 1.00 0.00 O ATOM 115 CB ASN A 8 -12.737 -0.407 -2.657 1.00 0.00 C ATOM 116 CG ASN A 8 -11.964 0.289 -3.782 1.00 0.00 C ATOM 117 OD1 ASN A 8 -11.397 -0.361 -4.637 1.00 0.00 O ATOM 118 ND2 ASN A 8 -11.918 1.592 -3.817 1.00 0.00 N ATOM 0 H ASN A 8 -12.631 1.694 -1.379 1.00 0.00 H new ATOM 0 HA ASN A 8 -12.289 -1.107 -0.660 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -12.908 -1.452 -2.917 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -13.717 0.056 -2.540 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -11.406 2.064 -4.562 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -12.394 2.139 -3.099 1.00 0.00 H new ATOM 125 N ILE A 9 -9.643 -0.203 -0.623 1.00 0.00 N ATOM 126 CA ILE A 9 -8.174 -0.371 -0.798 1.00 0.00 C ATOM 127 C ILE A 9 -7.875 -1.713 -1.459 1.00 0.00 C ATOM 128 O ILE A 9 -7.797 -1.822 -2.665 1.00 0.00 O ATOM 129 CB ILE A 9 -7.489 -0.310 0.572 1.00 0.00 C ATOM 130 CG1 ILE A 9 -7.382 1.149 1.020 1.00 0.00 C ATOM 131 CG2 ILE A 9 -6.087 -0.918 0.477 1.00 0.00 C ATOM 132 CD1 ILE A 9 -8.655 1.546 1.771 1.00 0.00 C ATOM 0 H ILE A 9 -9.932 0.159 0.286 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.796 0.429 -1.434 1.00 0.00 H new ATOM 0 HB ILE A 9 -8.077 -0.874 1.296 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.512 1.280 1.663 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.240 1.797 0.155 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.604 -0.873 1.453 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -6.162 -1.957 0.157 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.496 -0.358 -0.247 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -8.580 2.585 2.091 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -9.517 1.430 1.113 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.777 0.906 2.645 1.00 0.00 H new ATOM 144 N ILE A 10 -7.691 -2.727 -0.667 1.00 0.00 N ATOM 145 CA ILE A 10 -7.372 -4.062 -1.223 1.00 0.00 C ATOM 146 C ILE A 10 -6.059 -3.966 -1.992 1.00 0.00 C ATOM 147 O ILE A 10 -5.890 -3.124 -2.851 1.00 0.00 O ATOM 148 CB ILE A 10 -8.503 -4.496 -2.142 1.00 0.00 C ATOM 149 CG1 ILE A 10 -9.703 -4.882 -1.281 1.00 0.00 C ATOM 150 CG2 ILE A 10 -8.063 -5.694 -2.987 1.00 0.00 C ATOM 151 CD1 ILE A 10 -10.374 -3.612 -0.761 1.00 0.00 C ATOM 0 H ILE A 10 -7.749 -2.686 0.351 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.266 -4.799 -0.427 1.00 0.00 H new ATOM 0 HB ILE A 10 -8.770 -3.679 -2.813 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -10.411 -5.469 -1.865 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -9.382 -5.506 -0.447 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -8.880 -5.997 -3.642 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.199 -5.416 -3.590 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.796 -6.523 -2.332 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -11.232 -3.880 -0.145 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -9.662 -3.043 -0.163 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -10.707 -3.006 -1.603 1.00 0.00 H new ATOM 163 N PHE A 11 -5.115 -4.807 -1.679 1.00 0.00 N ATOM 164 CA PHE A 11 -3.811 -4.743 -2.378 1.00 0.00 C ATOM 165 C PHE A 11 -3.158 -3.385 -2.082 1.00 0.00 C ATOM 166 O PHE A 11 -2.252 -2.938 -2.756 1.00 0.00 O ATOM 167 CB PHE A 11 -4.054 -4.947 -3.880 1.00 0.00 C ATOM 168 CG PHE A 11 -2.935 -4.341 -4.688 1.00 0.00 C ATOM 169 CD1 PHE A 11 -1.618 -4.761 -4.483 1.00 0.00 C ATOM 170 CD2 PHE A 11 -3.218 -3.350 -5.633 1.00 0.00 C ATOM 171 CE1 PHE A 11 -0.580 -4.191 -5.227 1.00 0.00 C ATOM 172 CE2 PHE A 11 -2.181 -2.777 -6.375 1.00 0.00 C ATOM 173 CZ PHE A 11 -0.861 -3.197 -6.172 1.00 0.00 C ATOM 0 H PHE A 11 -5.194 -5.535 -0.969 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.134 -5.524 -2.032 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.132 -6.012 -4.099 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -5.003 -4.492 -4.165 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.402 -5.525 -3.751 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.237 -3.028 -5.790 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.438 -4.517 -5.073 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.398 -2.011 -7.104 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.059 -2.754 -6.744 1.00 0.00 H new ATOM 183 N GLY A 12 -3.608 -2.744 -1.048 1.00 0.00 N ATOM 184 CA GLY A 12 -3.024 -1.425 -0.664 1.00 0.00 C ATOM 185 C GLY A 12 -1.660 -1.647 -0.021 1.00 0.00 C ATOM 186 O GLY A 12 -0.632 -1.331 -0.585 1.00 0.00 O ATOM 0 H GLY A 12 -4.361 -3.075 -0.444 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.925 -0.788 -1.543 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.687 -0.909 0.031 1.00 0.00 H new ATOM 190 N VAL A 13 -1.662 -2.208 1.151 1.00 0.00 N ATOM 191 CA VAL A 13 -0.401 -2.500 1.877 1.00 0.00 C ATOM 192 C VAL A 13 0.664 -1.440 1.588 1.00 0.00 C ATOM 193 O VAL A 13 1.843 -1.723 1.547 1.00 0.00 O ATOM 194 CB VAL A 13 0.096 -3.870 1.442 1.00 0.00 C ATOM 195 CG1 VAL A 13 0.706 -3.772 0.043 1.00 0.00 C ATOM 196 CG2 VAL A 13 1.142 -4.356 2.432 1.00 0.00 C ATOM 0 H VAL A 13 -2.508 -2.484 1.649 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.594 -2.487 2.950 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.735 -4.575 1.417 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.062 -4.754 -0.268 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.050 -3.420 -0.660 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.541 -3.071 0.058 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.503 -5.338 2.127 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.975 -3.654 2.455 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.698 -4.425 3.425 1.00 0.00 H new ATOM 206 N SER A 14 0.255 -0.221 1.408 1.00 0.00 N ATOM 207 CA SER A 14 1.237 0.865 1.136 1.00 0.00 C ATOM 208 C SER A 14 1.990 0.569 -0.160 1.00 0.00 C ATOM 209 O SER A 14 1.732 1.162 -1.190 1.00 0.00 O ATOM 210 CB SER A 14 2.224 0.949 2.295 1.00 0.00 C ATOM 211 OG SER A 14 3.432 1.549 1.844 1.00 0.00 O ATOM 0 H SER A 14 -0.721 0.075 1.437 1.00 0.00 H new ATOM 0 HA SER A 14 0.711 1.814 1.033 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.797 1.534 3.109 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.425 -0.047 2.689 1.00 0.00 H new ATOM 0 HG SER A 14 4.195 1.013 2.144 1.00 0.00 H new ATOM 217 N TYR A 15 2.926 -0.337 -0.118 1.00 0.00 N ATOM 218 CA TYR A 15 3.700 -0.660 -1.347 1.00 0.00 C ATOM 219 C TYR A 15 4.329 0.619 -1.880 1.00 0.00 C ATOM 220 O TYR A 15 4.613 0.753 -3.054 1.00 0.00 O ATOM 221 CB TYR A 15 2.773 -1.267 -2.401 1.00 0.00 C ATOM 222 CG TYR A 15 3.548 -1.522 -3.672 1.00 0.00 C ATOM 223 CD1 TYR A 15 4.749 -2.241 -3.626 1.00 0.00 C ATOM 224 CD2 TYR A 15 3.066 -1.042 -4.895 1.00 0.00 C ATOM 225 CE1 TYR A 15 5.467 -2.478 -4.803 1.00 0.00 C ATOM 226 CE2 TYR A 15 3.785 -1.280 -6.072 1.00 0.00 C ATOM 227 CZ TYR A 15 4.985 -1.999 -6.025 1.00 0.00 C ATOM 228 OH TYR A 15 5.693 -2.234 -7.186 1.00 0.00 O ATOM 0 H TYR A 15 3.188 -0.867 0.713 1.00 0.00 H new ATOM 0 HA TYR A 15 4.481 -1.384 -1.113 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.346 -2.199 -2.031 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.941 -0.592 -2.600 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.121 -2.612 -2.682 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.140 -0.488 -4.931 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.394 -3.031 -4.768 1.00 0.00 H new ATOM 0 HE2 TYR A 15 3.414 -0.909 -7.016 1.00 0.00 H new ATOM 0 HH TYR A 15 5.219 -1.834 -7.945 1.00 0.00 H new ATOM 238 N ASP A 16 4.551 1.557 -1.010 1.00 0.00 N ATOM 239 CA ASP A 16 5.168 2.844 -1.427 1.00 0.00 C ATOM 240 C ASP A 16 5.573 3.635 -0.185 1.00 0.00 C ATOM 241 O ASP A 16 5.631 4.849 -0.193 1.00 0.00 O ATOM 242 CB ASP A 16 4.165 3.651 -2.253 1.00 0.00 C ATOM 243 CG ASP A 16 4.911 4.495 -3.288 1.00 0.00 C ATOM 244 OD1 ASP A 16 5.796 3.958 -3.933 1.00 0.00 O ATOM 245 OD2 ASP A 16 4.583 5.662 -3.421 1.00 0.00 O ATOM 0 H ASP A 16 4.330 1.488 -0.017 1.00 0.00 H new ATOM 0 HA ASP A 16 6.051 2.647 -2.034 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.466 2.979 -2.752 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.576 4.295 -1.600 1.00 0.00 H new ATOM 250 N GLU A 17 5.859 2.947 0.881 1.00 0.00 N ATOM 251 CA GLU A 17 6.268 3.643 2.137 1.00 0.00 C ATOM 252 C GLU A 17 7.413 2.879 2.814 1.00 0.00 C ATOM 253 O GLU A 17 7.862 3.244 3.883 1.00 0.00 O ATOM 254 CB GLU A 17 5.075 3.717 3.093 1.00 0.00 C ATOM 255 CG GLU A 17 4.022 4.667 2.520 1.00 0.00 C ATOM 256 CD GLU A 17 3.369 5.452 3.659 1.00 0.00 C ATOM 257 OE1 GLU A 17 4.030 5.662 4.663 1.00 0.00 O ATOM 258 OE2 GLU A 17 2.219 5.830 3.508 1.00 0.00 O ATOM 0 H GLU A 17 5.828 1.929 0.941 1.00 0.00 H new ATOM 0 HA GLU A 17 6.605 4.650 1.890 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.647 2.725 3.235 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.401 4.066 4.073 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.484 5.353 1.810 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.267 4.103 1.973 1.00 0.00 H new ATOM 265 N TYR A 18 7.895 1.828 2.207 1.00 0.00 N ATOM 266 CA TYR A 18 9.013 1.062 2.831 1.00 0.00 C ATOM 267 C TYR A 18 9.940 0.524 1.746 1.00 0.00 C ATOM 268 O TYR A 18 11.146 0.496 1.896 1.00 0.00 O ATOM 269 CB TYR A 18 8.451 -0.106 3.645 1.00 0.00 C ATOM 270 CG TYR A 18 9.589 -0.865 4.285 1.00 0.00 C ATOM 271 CD1 TYR A 18 10.205 -0.363 5.437 1.00 0.00 C ATOM 272 CD2 TYR A 18 10.031 -2.069 3.725 1.00 0.00 C ATOM 273 CE1 TYR A 18 11.262 -1.065 6.029 1.00 0.00 C ATOM 274 CE2 TYR A 18 11.088 -2.771 4.317 1.00 0.00 C ATOM 275 CZ TYR A 18 11.704 -2.269 5.469 1.00 0.00 C ATOM 276 OH TYR A 18 12.746 -2.960 6.052 1.00 0.00 O ATOM 0 H TYR A 18 7.566 1.468 1.311 1.00 0.00 H new ATOM 0 HA TYR A 18 9.573 1.726 3.490 1.00 0.00 H new ATOM 0 HB2 TYR A 18 7.770 0.265 4.411 1.00 0.00 H new ATOM 0 HB3 TYR A 18 7.874 -0.769 3.000 1.00 0.00 H new ATOM 0 HD1 TYR A 18 9.865 0.566 5.870 1.00 0.00 H new ATOM 0 HD2 TYR A 18 9.557 -2.457 2.836 1.00 0.00 H new ATOM 0 HE1 TYR A 18 11.736 -0.677 6.918 1.00 0.00 H new ATOM 0 HE2 TYR A 18 11.428 -3.700 3.884 1.00 0.00 H new ATOM 0 HH TYR A 18 12.926 -3.775 5.538 1.00 0.00 H new ATOM 286 N ARG A 19 9.383 0.103 0.654 1.00 0.00 N ATOM 287 CA ARG A 19 10.223 -0.431 -0.455 1.00 0.00 C ATOM 288 C ARG A 19 10.262 0.591 -1.586 1.00 0.00 C ATOM 289 O ARG A 19 10.283 0.251 -2.752 1.00 0.00 O ATOM 290 CB ARG A 19 9.632 -1.748 -0.964 1.00 0.00 C ATOM 291 CG ARG A 19 10.706 -2.525 -1.726 1.00 0.00 C ATOM 292 CD ARG A 19 10.435 -4.026 -1.602 1.00 0.00 C ATOM 293 NE ARG A 19 11.249 -4.586 -0.487 1.00 0.00 N ATOM 294 CZ ARG A 19 11.102 -5.834 -0.134 1.00 0.00 C ATOM 295 NH1 ARG A 19 10.872 -6.747 -1.037 1.00 0.00 N ATOM 296 NH2 ARG A 19 11.189 -6.168 1.125 1.00 0.00 N ATOM 0 H ARG A 19 8.379 0.103 0.476 1.00 0.00 H new ATOM 0 HA ARG A 19 11.235 -0.615 -0.094 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.263 -2.341 -0.127 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.780 -1.550 -1.615 1.00 0.00 H new ATOM 0 HG2 ARG A 19 10.707 -2.230 -2.775 1.00 0.00 H new ATOM 0 HG3 ARG A 19 11.693 -2.289 -1.327 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.375 -4.201 -1.417 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.683 -4.530 -2.536 1.00 0.00 H new ATOM 0 HE ARG A 19 11.921 -3.994 0.001 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.807 -6.486 -2.021 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.757 -7.722 -0.759 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.371 -5.454 1.831 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.074 -7.143 1.403 1.00 0.00 H new ATOM 310 N TYR A 20 10.280 1.846 -1.240 1.00 0.00 N ATOM 311 CA TYR A 20 10.327 2.913 -2.276 1.00 0.00 C ATOM 312 C TYR A 20 11.599 3.740 -2.085 1.00 0.00 C ATOM 313 O TYR A 20 11.898 4.628 -2.859 1.00 0.00 O ATOM 314 CB TYR A 20 9.097 3.816 -2.130 1.00 0.00 C ATOM 315 CG TYR A 20 9.260 4.704 -0.917 1.00 0.00 C ATOM 316 CD1 TYR A 20 8.969 4.210 0.361 1.00 0.00 C ATOM 317 CD2 TYR A 20 9.708 6.024 -1.070 1.00 0.00 C ATOM 318 CE1 TYR A 20 9.124 5.032 1.483 1.00 0.00 C ATOM 319 CE2 TYR A 20 9.864 6.846 0.053 1.00 0.00 C ATOM 320 CZ TYR A 20 9.572 6.350 1.330 1.00 0.00 C ATOM 321 OH TYR A 20 9.725 7.160 2.436 1.00 0.00 O ATOM 0 H TYR A 20 10.264 2.181 -0.277 1.00 0.00 H new ATOM 0 HA TYR A 20 10.329 2.465 -3.270 1.00 0.00 H new ATOM 0 HB2 TYR A 20 8.973 4.425 -3.025 1.00 0.00 H new ATOM 0 HB3 TYR A 20 8.197 3.209 -2.030 1.00 0.00 H new ATOM 0 HD1 TYR A 20 8.625 3.193 0.481 1.00 0.00 H new ATOM 0 HD2 TYR A 20 9.933 6.407 -2.054 1.00 0.00 H new ATOM 0 HE1 TYR A 20 8.898 4.650 2.467 1.00 0.00 H new ATOM 0 HE2 TYR A 20 10.209 7.862 -0.066 1.00 0.00 H new ATOM 0 HH TYR A 20 10.044 8.042 2.154 1.00 0.00 H new ATOM 331 N ARG A 21 12.348 3.459 -1.055 1.00 0.00 N ATOM 332 CA ARG A 21 13.598 4.229 -0.810 1.00 0.00 C ATOM 333 C ARG A 21 14.712 3.269 -0.392 1.00 0.00 C ATOM 334 O ARG A 21 15.292 3.396 0.667 1.00 0.00 O ATOM 335 CB ARG A 21 13.356 5.250 0.305 1.00 0.00 C ATOM 336 CG ARG A 21 14.040 6.570 -0.053 1.00 0.00 C ATOM 337 CD ARG A 21 13.774 7.600 1.047 1.00 0.00 C ATOM 338 NE ARG A 21 14.918 7.612 2.002 1.00 0.00 N ATOM 339 CZ ARG A 21 15.589 8.713 2.208 1.00 0.00 C ATOM 340 NH1 ARG A 21 15.185 9.565 3.111 1.00 0.00 N ATOM 341 NH2 ARG A 21 16.663 8.964 1.511 1.00 0.00 N ATOM 0 H ARG A 21 12.148 2.728 -0.372 1.00 0.00 H new ATOM 0 HA ARG A 21 13.891 4.750 -1.721 1.00 0.00 H new ATOM 0 HB2 ARG A 21 12.286 5.408 0.442 1.00 0.00 H new ATOM 0 HB3 ARG A 21 13.745 4.871 1.250 1.00 0.00 H new ATOM 0 HG2 ARG A 21 15.113 6.416 -0.169 1.00 0.00 H new ATOM 0 HG3 ARG A 21 13.666 6.938 -1.008 1.00 0.00 H new ATOM 0 HD2 ARG A 21 13.641 8.589 0.609 1.00 0.00 H new ATOM 0 HD3 ARG A 21 12.850 7.357 1.572 1.00 0.00 H new ATOM 0 HE ARG A 21 15.177 6.758 2.496 1.00 0.00 H new ATOM 0 HH11 ARG A 21 14.345 9.371 3.656 1.00 0.00 H new ATOM 0 HH12 ARG A 21 15.709 10.425 3.272 1.00 0.00 H new ATOM 0 HH21 ARG A 21 16.979 8.300 0.804 1.00 0.00 H new ATOM 0 HH22 ARG A 21 17.186 9.824 1.673 1.00 0.00 H new ATOM 355 N SER A 22 15.020 2.311 -1.223 1.00 0.00 N ATOM 356 CA SER A 22 16.098 1.349 -0.884 1.00 0.00 C ATOM 357 C SER A 22 16.702 0.817 -2.179 1.00 0.00 C ATOM 358 O SER A 22 17.152 -0.309 -2.257 1.00 0.00 O ATOM 359 CB SER A 22 15.522 0.192 -0.064 1.00 0.00 C ATOM 360 OG SER A 22 14.207 -0.098 -0.520 1.00 0.00 O ATOM 0 H SER A 22 14.568 2.156 -2.124 1.00 0.00 H new ATOM 0 HA SER A 22 16.868 1.846 -0.294 1.00 0.00 H new ATOM 0 HB2 SER A 22 16.156 -0.689 -0.162 1.00 0.00 H new ATOM 0 HB3 SER A 22 15.503 0.455 0.994 1.00 0.00 H new ATOM 0 HG SER A 22 13.836 -0.840 0.002 1.00 0.00 H new ATOM 366 N VAL A 23 16.713 1.632 -3.194 1.00 0.00 N ATOM 367 CA VAL A 23 17.285 1.202 -4.496 1.00 0.00 C ATOM 368 C VAL A 23 18.729 0.741 -4.282 1.00 0.00 C ATOM 369 O VAL A 23 19.121 -0.324 -4.719 1.00 0.00 O ATOM 370 CB VAL A 23 17.253 2.378 -5.477 1.00 0.00 C ATOM 371 CG1 VAL A 23 17.761 3.647 -4.788 1.00 0.00 C ATOM 372 CG2 VAL A 23 18.144 2.063 -6.676 1.00 0.00 C ATOM 0 H VAL A 23 16.348 2.584 -3.177 1.00 0.00 H new ATOM 0 HA VAL A 23 16.700 0.379 -4.905 1.00 0.00 H new ATOM 0 HB VAL A 23 16.228 2.537 -5.811 1.00 0.00 H new ATOM 0 HG11 VAL A 23 17.735 4.479 -5.492 1.00 0.00 H new ATOM 0 HG12 VAL A 23 17.125 3.876 -3.933 1.00 0.00 H new ATOM 0 HG13 VAL A 23 18.785 3.491 -4.448 1.00 0.00 H new ATOM 0 HG21 VAL A 23 18.122 2.899 -7.375 1.00 0.00 H new ATOM 0 HG22 VAL A 23 19.167 1.900 -6.336 1.00 0.00 H new ATOM 0 HG23 VAL A 23 17.780 1.164 -7.174 1.00 0.00 H new ATOM 382 N ILE A 24 19.522 1.528 -3.607 1.00 0.00 N ATOM 383 CA ILE A 24 20.933 1.125 -3.365 1.00 0.00 C ATOM 384 C ILE A 24 21.116 0.798 -1.884 1.00 0.00 C ATOM 385 O ILE A 24 22.186 0.944 -1.329 1.00 0.00 O ATOM 386 CB ILE A 24 21.871 2.266 -3.763 1.00 0.00 C ATOM 387 CG1 ILE A 24 21.724 2.546 -5.260 1.00 0.00 C ATOM 388 CG2 ILE A 24 23.317 1.872 -3.460 1.00 0.00 C ATOM 389 CD1 ILE A 24 21.943 1.251 -6.044 1.00 0.00 C ATOM 0 H ILE A 24 19.253 2.430 -3.214 1.00 0.00 H new ATOM 0 HA ILE A 24 21.169 0.245 -3.964 1.00 0.00 H new ATOM 0 HB ILE A 24 21.613 3.161 -3.196 1.00 0.00 H new ATOM 0 HG12 ILE A 24 20.733 2.948 -5.470 1.00 0.00 H new ATOM 0 HG13 ILE A 24 22.447 3.300 -5.573 1.00 0.00 H new ATOM 0 HG21 ILE A 24 23.983 2.686 -3.744 1.00 0.00 H new ATOM 0 HG22 ILE A 24 23.424 1.671 -2.394 1.00 0.00 H new ATOM 0 HG23 ILE A 24 23.576 0.977 -4.025 1.00 0.00 H new ATOM 0 HD11 ILE A 24 21.838 1.449 -7.111 1.00 0.00 H new ATOM 0 HD12 ILE A 24 22.944 0.868 -5.842 1.00 0.00 H new ATOM 0 HD13 ILE A 24 21.203 0.511 -5.738 1.00 0.00 H new ATOM 401 N LYS A 25 20.073 0.349 -1.248 1.00 0.00 N ATOM 402 CA LYS A 25 20.175 0.002 0.197 1.00 0.00 C ATOM 403 C LYS A 25 20.717 -1.421 0.340 1.00 0.00 C ATOM 404 O LYS A 25 20.149 -2.367 -0.169 1.00 0.00 O ATOM 405 CB LYS A 25 18.791 0.085 0.839 1.00 0.00 C ATOM 406 CG LYS A 25 18.936 0.240 2.354 1.00 0.00 C ATOM 407 CD LYS A 25 17.548 0.295 2.993 1.00 0.00 C ATOM 408 CE LYS A 25 17.677 0.148 4.510 1.00 0.00 C ATOM 409 NZ LYS A 25 17.377 1.503 5.051 1.00 0.00 N ATOM 0 H LYS A 25 19.153 0.207 -1.665 1.00 0.00 H new ATOM 0 HA LYS A 25 20.849 0.701 0.693 1.00 0.00 H new ATOM 0 HB2 LYS A 25 18.239 0.930 0.428 1.00 0.00 H new ATOM 0 HB3 LYS A 25 18.218 -0.813 0.608 1.00 0.00 H new ATOM 0 HG2 LYS A 25 19.504 -0.595 2.764 1.00 0.00 H new ATOM 0 HG3 LYS A 25 19.492 1.148 2.586 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.061 1.239 2.749 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.920 -0.501 2.592 1.00 0.00 H new ATOM 0 HE2 LYS A 25 16.979 -0.595 4.896 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.678 -0.178 4.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 17.445 1.485 6.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.061 2.188 4.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 16.415 1.783 4.772 1.00 0.00 H new ATOM 423 N ALA A 26 21.814 -1.581 1.029 1.00 0.00 N ATOM 424 CA ALA A 26 22.392 -2.943 1.203 1.00 0.00 C ATOM 425 C ALA A 26 21.414 -3.819 1.987 1.00 0.00 C ATOM 426 O ALA A 26 20.364 -4.130 1.448 1.00 0.00 O ATOM 427 CB ALA A 26 23.712 -2.843 1.968 1.00 0.00 C ATOM 428 OXT ALA A 26 21.734 -4.166 3.112 1.00 0.00 O ATOM 0 H ALA A 26 22.334 -0.828 1.479 1.00 0.00 H new ATOM 0 HA ALA A 26 22.571 -3.387 0.224 1.00 0.00 H new ATOM 0 HB1 ALA A 26 24.135 -3.839 2.095 1.00 0.00 H new ATOM 0 HB2 ALA A 26 24.411 -2.221 1.408 1.00 0.00 H new ATOM 0 HB3 ALA A 26 23.533 -2.397 2.946 1.00 0.00 H new TER 434 ALA A 26