USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 222 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 84:sc= 0.109 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.509 K(o=0.51,f=-2.6!) USER MOD Single : A 12 LYS NZ :NH3+ -151:sc= 1.17 (180deg=1.11) USER MOD Single : A 13 THR OG1 : rot -62:sc= 0.135 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -170:sc= 1.3 (180deg=1.08) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.365 -15.225 -12.434 1.00 0.00 N ATOM 2 CA GLY A 1 12.708 -13.911 -12.267 1.00 0.00 C ATOM 3 C GLY A 1 11.201 -14.019 -12.318 1.00 0.00 C ATOM 4 O GLY A 1 10.601 -14.749 -11.525 1.00 0.00 O ATOM 0 H1 GLY A 1 14.397 -15.105 -12.393 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.060 -15.865 -11.673 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.100 -15.631 -13.354 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.008 -13.475 -11.314 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.049 -13.233 -13.050 1.00 0.00 H new ATOM 10 N SER A 2 10.585 -13.296 -13.244 1.00 0.00 N ATOM 11 CA SER A 2 9.139 -13.323 -13.399 1.00 0.00 C ATOM 12 C SER A 2 8.684 -14.632 -14.042 1.00 0.00 C ATOM 13 O SER A 2 8.547 -14.732 -15.262 1.00 0.00 O ATOM 14 CB SER A 2 8.684 -12.130 -14.240 1.00 0.00 C ATOM 15 OG SER A 2 9.769 -11.248 -14.492 1.00 0.00 O ATOM 0 H SER A 2 11.067 -12.682 -13.901 1.00 0.00 H new ATOM 0 HA SER A 2 8.683 -13.257 -12.411 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.269 -12.482 -15.184 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.888 -11.596 -13.721 1.00 0.00 H new ATOM 0 HG SER A 2 10.278 -11.568 -15.266 1.00 0.00 H new ATOM 21 N MET A 3 8.476 -15.634 -13.206 1.00 0.00 N ATOM 22 CA MET A 3 8.007 -16.935 -13.654 1.00 0.00 C ATOM 23 C MET A 3 7.392 -17.684 -12.486 1.00 0.00 C ATOM 24 O MET A 3 6.273 -18.187 -12.570 1.00 0.00 O ATOM 25 CB MET A 3 9.159 -17.752 -14.247 1.00 0.00 C ATOM 26 CG MET A 3 8.704 -18.894 -15.140 1.00 0.00 C ATOM 27 SD MET A 3 8.409 -20.421 -14.225 1.00 0.00 S ATOM 28 CE MET A 3 7.179 -21.200 -15.272 1.00 0.00 C ATOM 0 H MET A 3 8.627 -15.570 -12.199 1.00 0.00 H new ATOM 0 HA MET A 3 7.255 -16.787 -14.429 1.00 0.00 H new ATOM 0 HB2 MET A 3 9.805 -17.088 -14.822 1.00 0.00 H new ATOM 0 HB3 MET A 3 9.761 -18.157 -13.434 1.00 0.00 H new ATOM 0 HG2 MET A 3 7.790 -18.603 -15.657 1.00 0.00 H new ATOM 0 HG3 MET A 3 9.459 -19.074 -15.905 1.00 0.00 H new ATOM 0 HE1 MET A 3 6.890 -22.159 -14.842 1.00 0.00 H new ATOM 0 HE2 MET A 3 6.302 -20.556 -15.344 1.00 0.00 H new ATOM 0 HE3 MET A 3 7.596 -21.359 -16.267 1.00 0.00 H new ATOM 38 N ASN A 4 8.127 -17.730 -11.386 1.00 0.00 N ATOM 39 CA ASN A 4 7.663 -18.407 -10.188 1.00 0.00 C ATOM 40 C ASN A 4 7.174 -17.394 -9.167 1.00 0.00 C ATOM 41 O ASN A 4 7.947 -16.579 -8.661 1.00 0.00 O ATOM 42 CB ASN A 4 8.759 -19.294 -9.570 1.00 0.00 C ATOM 43 CG ASN A 4 10.178 -18.786 -9.794 1.00 0.00 C ATOM 44 OD1 ASN A 4 10.418 -17.586 -9.937 1.00 0.00 O ATOM 45 ND2 ASN A 4 11.132 -19.706 -9.822 1.00 0.00 N ATOM 0 H ASN A 4 9.050 -17.305 -11.299 1.00 0.00 H new ATOM 0 HA ASN A 4 6.836 -19.056 -10.478 1.00 0.00 H new ATOM 0 HB2 ASN A 4 8.581 -19.378 -8.498 1.00 0.00 H new ATOM 0 HB3 ASN A 4 8.675 -20.298 -9.986 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.103 -19.429 -9.966 1.00 0.00 H new ATOM 0 HD22 ASN A 4 10.895 -20.690 -9.700 1.00 0.00 H new ATOM 52 N ALA A 5 5.883 -17.442 -8.880 1.00 0.00 N ATOM 53 CA ALA A 5 5.268 -16.520 -7.934 1.00 0.00 C ATOM 54 C ALA A 5 5.892 -16.626 -6.533 1.00 0.00 C ATOM 55 O ALA A 5 6.312 -15.611 -5.984 1.00 0.00 O ATOM 56 CB ALA A 5 3.761 -16.736 -7.876 1.00 0.00 C ATOM 0 H ALA A 5 5.235 -18.114 -9.291 1.00 0.00 H new ATOM 0 HA ALA A 5 5.461 -15.509 -8.294 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.321 -16.038 -7.164 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.331 -16.567 -8.863 1.00 0.00 H new ATOM 0 HB3 ALA A 5 3.552 -17.758 -7.559 1.00 0.00 H new ATOM 62 N PRO A 6 5.976 -17.843 -5.935 1.00 0.00 N ATOM 63 CA PRO A 6 6.523 -18.027 -4.577 1.00 0.00 C ATOM 64 C PRO A 6 7.870 -17.341 -4.365 1.00 0.00 C ATOM 65 O PRO A 6 8.117 -16.750 -3.316 1.00 0.00 O ATOM 66 CB PRO A 6 6.684 -19.541 -4.468 1.00 0.00 C ATOM 67 CG PRO A 6 5.636 -20.092 -5.361 1.00 0.00 C ATOM 68 CD PRO A 6 5.535 -19.134 -6.510 1.00 0.00 C ATOM 0 HA PRO A 6 5.869 -17.585 -3.825 1.00 0.00 H new ATOM 0 HB2 PRO A 6 7.679 -19.858 -4.781 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.550 -19.881 -3.441 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.902 -21.091 -5.707 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.683 -20.179 -4.839 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.170 -19.439 -7.342 1.00 0.00 H new ATOM 0 HD3 PRO A 6 4.516 -19.074 -6.892 1.00 0.00 H new ATOM 76 N ALA A 7 8.722 -17.398 -5.380 1.00 0.00 N ATOM 77 CA ALA A 7 10.073 -16.846 -5.290 1.00 0.00 C ATOM 78 C ALA A 7 10.062 -15.331 -5.113 1.00 0.00 C ATOM 79 O ALA A 7 11.056 -14.732 -4.696 1.00 0.00 O ATOM 80 CB ALA A 7 10.876 -17.226 -6.521 1.00 0.00 C ATOM 0 H ALA A 7 8.502 -17.823 -6.281 1.00 0.00 H new ATOM 0 HA ALA A 7 10.544 -17.274 -4.405 1.00 0.00 H new ATOM 0 HB1 ALA A 7 11.880 -16.810 -6.443 1.00 0.00 H new ATOM 0 HB2 ALA A 7 10.938 -18.312 -6.594 1.00 0.00 H new ATOM 0 HB3 ALA A 7 10.387 -16.830 -7.411 1.00 0.00 H new ATOM 86 N ARG A 8 8.937 -14.715 -5.429 1.00 0.00 N ATOM 87 CA ARG A 8 8.793 -13.272 -5.311 1.00 0.00 C ATOM 88 C ARG A 8 7.628 -12.918 -4.389 1.00 0.00 C ATOM 89 O ARG A 8 7.289 -11.750 -4.217 1.00 0.00 O ATOM 90 CB ARG A 8 8.580 -12.636 -6.690 1.00 0.00 C ATOM 91 CG ARG A 8 8.918 -13.553 -7.860 1.00 0.00 C ATOM 92 CD ARG A 8 9.618 -12.797 -8.979 1.00 0.00 C ATOM 93 NE ARG A 8 8.708 -11.894 -9.685 1.00 0.00 N ATOM 94 CZ ARG A 8 8.968 -10.607 -9.930 1.00 0.00 C ATOM 95 NH1 ARG A 8 10.158 -10.097 -9.634 1.00 0.00 N ATOM 96 NH2 ARG A 8 8.041 -9.841 -10.487 1.00 0.00 N ATOM 0 H ARG A 8 8.104 -15.194 -5.772 1.00 0.00 H new ATOM 0 HA ARG A 8 9.713 -12.877 -4.879 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.539 -12.323 -6.777 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.190 -11.736 -6.761 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.557 -14.365 -7.514 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.004 -14.007 -8.243 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.448 -12.224 -8.565 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.043 -13.509 -9.686 1.00 0.00 H new ATOM 0 HE ARG A 8 7.818 -12.272 -10.011 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.877 -10.689 -9.218 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.353 -9.114 -9.823 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.131 -10.235 -10.728 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.237 -8.858 -10.675 1.00 0.00 H new ATOM 110 N ALA A 9 7.012 -13.937 -3.802 1.00 0.00 N ATOM 111 CA ALA A 9 5.839 -13.743 -2.960 1.00 0.00 C ATOM 112 C ALA A 9 6.170 -13.909 -1.482 1.00 0.00 C ATOM 113 O ALA A 9 5.273 -14.097 -0.659 1.00 0.00 O ATOM 114 CB ALA A 9 4.737 -14.712 -3.361 1.00 0.00 C ATOM 0 H ALA A 9 7.307 -14.909 -3.894 1.00 0.00 H new ATOM 0 HA ALA A 9 5.492 -12.720 -3.109 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.866 -14.557 -2.724 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.461 -14.539 -4.401 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.093 -15.736 -3.245 1.00 0.00 H new ATOM 120 N ALA A 10 7.451 -13.824 -1.145 1.00 0.00 N ATOM 121 CA ALA A 10 7.897 -14.059 0.225 1.00 0.00 C ATOM 122 C ALA A 10 7.288 -13.056 1.201 1.00 0.00 C ATOM 123 O ALA A 10 6.811 -13.433 2.268 1.00 0.00 O ATOM 124 CB ALA A 10 9.411 -14.017 0.302 1.00 0.00 C ATOM 0 H ALA A 10 8.199 -13.595 -1.799 1.00 0.00 H new ATOM 0 HA ALA A 10 7.552 -15.051 0.516 1.00 0.00 H new ATOM 0 HB1 ALA A 10 9.728 -14.194 1.330 1.00 0.00 H new ATOM 0 HB2 ALA A 10 9.830 -14.788 -0.345 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.765 -13.039 -0.024 1.00 0.00 H new ATOM 130 N ALA A 11 7.307 -11.783 0.837 1.00 0.00 N ATOM 131 CA ALA A 11 6.752 -10.738 1.692 1.00 0.00 C ATOM 132 C ALA A 11 5.501 -10.133 1.061 1.00 0.00 C ATOM 133 O ALA A 11 4.989 -9.110 1.522 1.00 0.00 O ATOM 134 CB ALA A 11 7.798 -9.663 1.950 1.00 0.00 C ATOM 0 H ALA A 11 7.699 -11.446 -0.042 1.00 0.00 H new ATOM 0 HA ALA A 11 6.467 -11.183 2.646 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.374 -8.888 2.589 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.662 -10.107 2.444 1.00 0.00 H new ATOM 0 HB3 ALA A 11 8.108 -9.222 1.003 1.00 0.00 H new ATOM 140 N LYS A 12 5.017 -10.780 0.006 1.00 0.00 N ATOM 141 CA LYS A 12 3.888 -10.273 -0.771 1.00 0.00 C ATOM 142 C LYS A 12 2.641 -10.099 0.087 1.00 0.00 C ATOM 143 O LYS A 12 2.006 -9.048 0.053 1.00 0.00 O ATOM 144 CB LYS A 12 3.582 -11.219 -1.933 1.00 0.00 C ATOM 145 CG LYS A 12 3.308 -10.506 -3.245 1.00 0.00 C ATOM 146 CD LYS A 12 1.817 -10.403 -3.525 1.00 0.00 C ATOM 147 CE LYS A 12 1.259 -11.708 -4.072 1.00 0.00 C ATOM 148 NZ LYS A 12 -0.150 -11.562 -4.523 1.00 0.00 N ATOM 0 H LYS A 12 5.392 -11.665 -0.334 1.00 0.00 H new ATOM 0 HA LYS A 12 4.171 -9.293 -1.156 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.424 -11.898 -2.068 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.717 -11.830 -1.674 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.743 -9.507 -3.215 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.796 -11.041 -4.060 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.291 -10.138 -2.608 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.635 -9.601 -4.240 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.874 -12.045 -4.906 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.316 -12.478 -3.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.643 -12.472 -4.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.627 -10.843 -3.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.167 -11.269 -5.521 1.00 0.00 H new ATOM 162 N THR A 13 2.308 -11.139 0.847 1.00 0.00 N ATOM 163 CA THR A 13 1.097 -11.170 1.670 1.00 0.00 C ATOM 164 C THR A 13 0.897 -9.906 2.519 1.00 0.00 C ATOM 165 O THR A 13 -0.235 -9.451 2.699 1.00 0.00 O ATOM 166 CB THR A 13 1.116 -12.400 2.588 1.00 0.00 C ATOM 167 OG1 THR A 13 2.116 -13.324 2.131 1.00 0.00 O ATOM 168 CG2 THR A 13 -0.240 -13.084 2.604 1.00 0.00 C ATOM 0 H THR A 13 2.870 -11.988 0.911 1.00 0.00 H new ATOM 0 HA THR A 13 0.259 -11.221 0.974 1.00 0.00 H new ATOM 0 HB THR A 13 1.350 -12.073 3.601 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.890 -13.630 1.228 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.202 -13.953 3.261 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.995 -12.387 2.968 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.498 -13.404 1.594 1.00 0.00 H new ATOM 176 N ALA A 14 1.983 -9.342 3.029 1.00 0.00 N ATOM 177 CA ALA A 14 1.902 -8.130 3.839 1.00 0.00 C ATOM 178 C ALA A 14 1.353 -6.971 3.014 1.00 0.00 C ATOM 179 O ALA A 14 0.360 -6.340 3.381 1.00 0.00 O ATOM 180 CB ALA A 14 3.269 -7.777 4.406 1.00 0.00 C ATOM 0 H ALA A 14 2.929 -9.701 2.898 1.00 0.00 H new ATOM 0 HA ALA A 14 1.220 -8.316 4.669 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.191 -6.871 5.007 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.627 -8.596 5.029 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.970 -7.610 3.588 1.00 0.00 H new ATOM 186 N ALA A 15 2.007 -6.706 1.891 1.00 0.00 N ATOM 187 CA ALA A 15 1.572 -5.661 0.969 1.00 0.00 C ATOM 188 C ALA A 15 0.232 -6.013 0.320 1.00 0.00 C ATOM 189 O ALA A 15 -0.497 -5.134 -0.138 1.00 0.00 O ATOM 190 CB ALA A 15 2.633 -5.421 -0.093 1.00 0.00 C ATOM 0 H ALA A 15 2.847 -7.203 1.594 1.00 0.00 H new ATOM 0 HA ALA A 15 1.432 -4.744 1.541 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.296 -4.639 -0.774 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.562 -5.110 0.385 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.803 -6.341 -0.652 1.00 0.00 H new ATOM 196 N ASP A 16 -0.087 -7.300 0.303 1.00 0.00 N ATOM 197 CA ASP A 16 -1.322 -7.783 -0.307 1.00 0.00 C ATOM 198 C ASP A 16 -2.524 -7.284 0.481 1.00 0.00 C ATOM 199 O ASP A 16 -3.520 -6.830 -0.090 1.00 0.00 O ATOM 200 CB ASP A 16 -1.335 -9.313 -0.345 1.00 0.00 C ATOM 201 CG ASP A 16 -1.996 -9.872 -1.589 1.00 0.00 C ATOM 202 OD1 ASP A 16 -3.208 -9.650 -1.777 1.00 0.00 O ATOM 203 OD2 ASP A 16 -1.305 -10.556 -2.373 1.00 0.00 O ATOM 0 H ASP A 16 0.495 -8.034 0.707 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.375 -7.402 -1.327 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.310 -9.680 -0.289 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.856 -9.688 0.536 1.00 0.00 H new ATOM 208 N ALA A 17 -2.415 -7.361 1.803 1.00 0.00 N ATOM 209 CA ALA A 17 -3.475 -6.898 2.687 1.00 0.00 C ATOM 210 C ALA A 17 -3.699 -5.405 2.512 1.00 0.00 C ATOM 211 O ALA A 17 -4.835 -4.933 2.494 1.00 0.00 O ATOM 212 CB ALA A 17 -3.133 -7.216 4.134 1.00 0.00 C ATOM 0 H ALA A 17 -1.601 -7.741 2.286 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.396 -7.418 2.425 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -3.935 -6.864 4.783 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.017 -8.293 4.252 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.202 -6.719 4.405 1.00 0.00 H new ATOM 218 N LEU A 18 -2.605 -4.669 2.353 1.00 0.00 N ATOM 219 CA LEU A 18 -2.673 -3.224 2.197 1.00 0.00 C ATOM 220 C LEU A 18 -3.306 -2.858 0.862 1.00 0.00 C ATOM 221 O LEU A 18 -4.153 -1.971 0.794 1.00 0.00 O ATOM 222 CB LEU A 18 -1.278 -2.608 2.300 1.00 0.00 C ATOM 223 CG LEU A 18 -0.638 -2.682 3.686 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.688 -1.946 3.694 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.574 -2.108 4.740 1.00 0.00 C ATOM 0 H LEU A 18 -1.660 -5.051 2.329 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.294 -2.825 2.999 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.623 -3.109 1.587 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.336 -1.562 1.999 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.455 -3.729 3.926 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.132 -2.007 4.688 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.361 -2.401 2.967 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.525 -0.900 3.433 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.100 -2.170 5.720 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.790 -1.065 4.506 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.504 -2.677 4.750 1.00 0.00 H new ATOM 237 N ALA A 19 -2.893 -3.553 -0.192 1.00 0.00 N ATOM 238 CA ALA A 19 -3.426 -3.322 -1.528 1.00 0.00 C ATOM 239 C ALA A 19 -4.947 -3.460 -1.547 1.00 0.00 C ATOM 240 O ALA A 19 -5.645 -2.675 -2.191 1.00 0.00 O ATOM 241 CB ALA A 19 -2.791 -4.285 -2.521 1.00 0.00 C ATOM 0 H ALA A 19 -2.185 -4.286 -0.145 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.180 -2.301 -1.820 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.198 -4.102 -3.516 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.712 -4.133 -2.536 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.008 -5.311 -2.223 1.00 0.00 H new ATOM 247 N ALA A 20 -5.456 -4.457 -0.835 1.00 0.00 N ATOM 248 CA ALA A 20 -6.894 -4.680 -0.749 1.00 0.00 C ATOM 249 C ALA A 20 -7.559 -3.668 0.185 1.00 0.00 C ATOM 250 O ALA A 20 -8.592 -3.088 -0.152 1.00 0.00 O ATOM 251 CB ALA A 20 -7.179 -6.100 -0.284 1.00 0.00 C ATOM 0 H ALA A 20 -4.894 -5.125 -0.308 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.317 -4.542 -1.744 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.256 -6.254 -0.224 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.750 -6.808 -0.993 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.735 -6.257 0.699 1.00 0.00 H new ATOM 257 N ALA A 21 -6.952 -3.451 1.347 1.00 0.00 N ATOM 258 CA ALA A 21 -7.512 -2.555 2.355 1.00 0.00 C ATOM 259 C ALA A 21 -7.586 -1.117 1.852 1.00 0.00 C ATOM 260 O ALA A 21 -8.592 -0.434 2.049 1.00 0.00 O ATOM 261 CB ALA A 21 -6.693 -2.622 3.631 1.00 0.00 C ATOM 0 H ALA A 21 -6.069 -3.885 1.616 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.529 -2.887 2.564 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.121 -1.949 4.374 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.702 -3.642 4.016 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.666 -2.323 3.420 1.00 0.00 H new ATOM 267 N LYS A 22 -6.531 -0.668 1.183 1.00 0.00 N ATOM 268 CA LYS A 22 -6.478 0.694 0.682 1.00 0.00 C ATOM 269 C LYS A 22 -7.424 0.856 -0.501 1.00 0.00 C ATOM 270 O LYS A 22 -7.982 1.930 -0.721 1.00 0.00 O ATOM 271 CB LYS A 22 -5.054 1.063 0.274 1.00 0.00 C ATOM 272 CG LYS A 22 -4.304 1.834 1.343 1.00 0.00 C ATOM 273 CD LYS A 22 -3.679 0.902 2.369 1.00 0.00 C ATOM 274 CE LYS A 22 -3.265 1.656 3.621 1.00 0.00 C ATOM 275 NZ LYS A 22 -2.134 2.583 3.355 1.00 0.00 N ATOM 0 H LYS A 22 -5.704 -1.228 0.977 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.792 1.367 1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.503 0.152 0.039 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.088 1.659 -0.638 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.526 2.439 0.878 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.986 2.522 1.843 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.390 0.119 2.632 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.809 0.410 1.934 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.115 2.220 4.004 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.978 0.945 4.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.879 3.080 4.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.315 2.042 3.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.416 3.277 2.633 1.00 0.00 H new ATOM 289 N LYS A 23 -7.599 -0.223 -1.252 1.00 0.00 N ATOM 290 CA LYS A 23 -8.526 -0.238 -2.372 1.00 0.00 C ATOM 291 C LYS A 23 -9.946 0.003 -1.886 1.00 0.00 C ATOM 292 O LYS A 23 -10.667 0.828 -2.436 1.00 0.00 O ATOM 293 CB LYS A 23 -8.455 -1.568 -3.118 1.00 0.00 C ATOM 294 CG LYS A 23 -8.876 -1.453 -4.567 1.00 0.00 C ATOM 295 CD LYS A 23 -10.077 -2.329 -4.880 1.00 0.00 C ATOM 296 CE LYS A 23 -10.802 -1.846 -6.129 1.00 0.00 C ATOM 297 NZ LYS A 23 -11.695 -0.691 -5.841 1.00 0.00 N ATOM 0 H LYS A 23 -7.107 -1.104 -1.103 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.241 0.561 -3.056 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.436 -1.952 -3.070 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.093 -2.295 -2.616 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.116 -0.414 -4.794 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.043 -1.736 -5.210 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.751 -3.360 -5.021 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.764 -2.325 -4.034 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.071 -1.560 -6.885 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.389 -2.664 -6.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.294 -0.500 -6.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.297 -0.913 -5.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.119 0.149 -5.629 1.00 0.00 H new ATOM 311 N THR A 24 -10.338 -0.729 -0.854 1.00 0.00 N ATOM 312 CA THR A 24 -11.662 -0.574 -0.266 1.00 0.00 C ATOM 313 C THR A 24 -11.832 0.811 0.369 1.00 0.00 C ATOM 314 O THR A 24 -12.931 1.369 0.362 1.00 0.00 O ATOM 315 CB THR A 24 -11.960 -1.703 0.753 1.00 0.00 C ATOM 316 OG1 THR A 24 -13.042 -2.510 0.265 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.313 -1.169 2.139 1.00 0.00 C ATOM 0 H THR A 24 -9.758 -1.438 -0.405 1.00 0.00 H new ATOM 0 HA THR A 24 -12.392 -0.657 -1.071 1.00 0.00 H new ATOM 0 HB THR A 24 -11.051 -2.295 0.856 1.00 0.00 H new ATOM 0 HG1 THR A 24 -13.231 -3.226 0.907 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.512 -2.004 2.811 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.480 -0.582 2.526 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.200 -0.539 2.071 1.00 0.00 H new ATOM 325 N ALA A 25 -10.750 1.371 0.906 1.00 0.00 N ATOM 326 CA ALA A 25 -10.785 2.732 1.429 1.00 0.00 C ATOM 327 C ALA A 25 -11.125 3.716 0.314 1.00 0.00 C ATOM 328 O ALA A 25 -12.066 4.505 0.428 1.00 0.00 O ATOM 329 CB ALA A 25 -9.456 3.092 2.081 1.00 0.00 C ATOM 0 H ALA A 25 -9.846 0.907 0.989 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.561 2.792 2.192 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.503 4.111 2.465 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.256 2.404 2.902 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.657 3.019 1.343 1.00 0.00 H new ATOM 335 N ALA A 26 -10.363 3.644 -0.773 1.00 0.00 N ATOM 336 CA ALA A 26 -10.612 4.469 -1.949 1.00 0.00 C ATOM 337 C ALA A 26 -11.987 4.166 -2.537 1.00 0.00 C ATOM 338 O ALA A 26 -12.658 5.047 -3.075 1.00 0.00 O ATOM 339 CB ALA A 26 -9.529 4.239 -2.991 1.00 0.00 C ATOM 0 H ALA A 26 -9.563 3.018 -0.863 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.591 5.516 -1.647 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.726 4.861 -3.864 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.558 4.501 -2.571 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.525 3.190 -3.286 1.00 0.00 H new ATOM 345 N ASP A 27 -12.392 2.907 -2.431 1.00 0.00 N ATOM 346 CA ASP A 27 -13.702 2.457 -2.882 1.00 0.00 C ATOM 347 C ASP A 27 -14.812 3.232 -2.177 1.00 0.00 C ATOM 348 O ASP A 27 -15.693 3.808 -2.820 1.00 0.00 O ATOM 349 CB ASP A 27 -13.847 0.961 -2.593 1.00 0.00 C ATOM 350 CG ASP A 27 -14.209 0.150 -3.816 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.097 0.581 -4.584 1.00 0.00 O ATOM 352 OD2 ASP A 27 -13.603 -0.924 -4.016 1.00 0.00 O ATOM 0 H ASP A 27 -11.818 2.166 -2.028 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.788 2.636 -3.954 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.911 0.585 -2.180 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.612 0.818 -1.830 1.00 0.00 H new ATOM 357 N ALA A 28 -14.748 3.250 -0.852 1.00 0.00 N ATOM 358 CA ALA A 28 -15.740 3.943 -0.035 1.00 0.00 C ATOM 359 C ALA A 28 -15.665 5.453 -0.242 1.00 0.00 C ATOM 360 O ALA A 28 -16.689 6.141 -0.243 1.00 0.00 O ATOM 361 CB ALA A 28 -15.544 3.601 1.435 1.00 0.00 C ATOM 0 H ALA A 28 -14.014 2.789 -0.315 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.729 3.608 -0.347 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.290 4.124 2.033 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.655 2.526 1.576 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.547 3.908 1.750 1.00 0.00 H new ATOM 367 N ALA A 29 -14.453 5.956 -0.432 1.00 0.00 N ATOM 368 CA ALA A 29 -14.240 7.383 -0.641 1.00 0.00 C ATOM 369 C ALA A 29 -14.833 7.835 -1.972 1.00 0.00 C ATOM 370 O ALA A 29 -15.428 8.907 -2.066 1.00 0.00 O ATOM 371 CB ALA A 29 -12.759 7.717 -0.583 1.00 0.00 C ATOM 0 H ALA A 29 -13.600 5.396 -0.446 1.00 0.00 H new ATOM 0 HA ALA A 29 -14.750 7.919 0.159 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.621 8.787 -0.741 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.362 7.440 0.394 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -12.231 7.164 -1.360 1.00 0.00 H new ATOM 377 N ALA A 30 -14.678 7.005 -2.997 1.00 0.00 N ATOM 378 CA ALA A 30 -15.209 7.314 -4.319 1.00 0.00 C ATOM 379 C ALA A 30 -16.732 7.322 -4.303 1.00 0.00 C ATOM 380 O ALA A 30 -17.366 8.122 -4.990 1.00 0.00 O ATOM 381 CB ALA A 30 -14.695 6.319 -5.349 1.00 0.00 C ATOM 0 H ALA A 30 -14.188 6.112 -2.938 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.864 8.310 -4.597 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -15.103 6.567 -6.329 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -13.607 6.364 -5.387 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -15.007 5.313 -5.070 1.00 0.00 H new ATOM 387 N ALA A 31 -17.313 6.446 -3.492 1.00 0.00 N ATOM 388 CA ALA A 31 -18.765 6.319 -3.418 1.00 0.00 C ATOM 389 C ALA A 31 -19.385 7.439 -2.593 1.00 0.00 C ATOM 390 O ALA A 31 -20.606 7.575 -2.518 1.00 0.00 O ATOM 391 CB ALA A 31 -19.146 4.964 -2.851 1.00 0.00 C ATOM 0 H ALA A 31 -16.802 5.813 -2.876 1.00 0.00 H new ATOM 0 HA ALA A 31 -19.159 6.402 -4.431 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.232 4.883 -2.801 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -18.752 4.177 -3.494 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.728 4.858 -1.850 1.00 0.00 H new ATOM 397 N ALA A 32 -18.533 8.254 -2.001 1.00 0.00 N ATOM 398 CA ALA A 32 -18.977 9.366 -1.170 1.00 0.00 C ATOM 399 C ALA A 32 -19.210 10.615 -2.016 1.00 0.00 C ATOM 400 O ALA A 32 -18.810 11.719 -1.646 1.00 0.00 O ATOM 401 CB ALA A 32 -17.963 9.643 -0.071 1.00 0.00 C ATOM 0 H ALA A 32 -17.520 8.168 -2.079 1.00 0.00 H new ATOM 0 HA ALA A 32 -19.924 9.091 -0.705 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -18.308 10.476 0.541 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -17.851 8.756 0.553 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -17.002 9.896 -0.518 1.00 0.00 H new ATOM 407 N ALA A 33 -19.864 10.428 -3.155 1.00 0.00 N ATOM 408 CA ALA A 33 -20.141 11.522 -4.073 1.00 0.00 C ATOM 409 C ALA A 33 -21.304 12.367 -3.570 1.00 0.00 C ATOM 410 O ALA A 33 -21.138 13.536 -3.223 1.00 0.00 O ATOM 411 CB ALA A 33 -20.446 10.978 -5.460 1.00 0.00 C ATOM 0 H ALA A 33 -20.214 9.522 -3.466 1.00 0.00 H new ATOM 0 HA ALA A 33 -19.256 12.156 -4.129 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -20.652 11.806 -6.138 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -19.588 10.413 -5.826 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -21.317 10.324 -5.411 1.00 0.00 H new ATOM 417 N ALA A 34 -22.479 11.763 -3.530 1.00 0.00 N ATOM 418 CA ALA A 34 -23.675 12.438 -3.046 1.00 0.00 C ATOM 419 C ALA A 34 -24.360 11.583 -1.994 1.00 0.00 C ATOM 420 O ALA A 34 -25.555 11.722 -1.737 1.00 0.00 O ATOM 421 CB ALA A 34 -24.622 12.732 -4.201 1.00 0.00 C ATOM 0 H ALA A 34 -22.633 10.800 -3.829 1.00 0.00 H new ATOM 0 HA ALA A 34 -23.388 13.387 -2.592 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -25.511 13.237 -3.823 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -24.122 13.373 -4.927 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -24.912 11.797 -4.681 1.00 0.00 H new ATOM 427 N ALA A 35 -23.586 10.700 -1.386 1.00 0.00 N ATOM 428 CA ALA A 35 -24.114 9.760 -0.420 1.00 0.00 C ATOM 429 C ALA A 35 -23.225 9.719 0.809 1.00 0.00 C ATOM 430 O ALA A 35 -22.009 9.959 0.667 1.00 0.00 O ATOM 431 CB ALA A 35 -24.224 8.379 -1.045 1.00 0.00 C ATOM 432 OXT ALA A 35 -23.745 9.459 1.913 1.00 0.00 O ATOM 0 H ALA A 35 -22.582 10.617 -1.548 1.00 0.00 H new ATOM 0 HA ALA A 35 -25.109 10.084 -0.116 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -24.622 7.678 -0.311 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -24.891 8.421 -1.906 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -23.237 8.046 -1.367 1.00 0.00 H new TER 438 ALA A 35