USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=6 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 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -1.11! C(o=-1.1!,f=-3.5!) USER MOD Single : A 14 SER OG : rot -54:sc= 0.022 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 -67:sc= 1.08 USER MOD Single : A 22 SER OG : rot 79:sc= 1.1 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -24.448 4.679 0.392 1.00 0.00 N ATOM 2 CA MET A 1 -23.555 3.814 -0.430 1.00 0.00 C ATOM 3 C MET A 1 -23.934 2.339 -0.247 1.00 0.00 C ATOM 4 O MET A 1 -24.123 1.879 0.861 1.00 0.00 O ATOM 5 CB MET A 1 -22.149 4.084 0.105 1.00 0.00 C ATOM 6 CG MET A 1 -21.240 4.514 -1.046 1.00 0.00 C ATOM 7 SD MET A 1 -19.691 3.581 -0.969 1.00 0.00 S ATOM 8 CE MET A 1 -19.448 3.395 -2.753 1.00 0.00 C ATOM 0 H1 MET A 1 -24.183 5.676 0.261 1.00 0.00 H new ATOM 0 H2 MET A 1 -25.435 4.541 0.094 1.00 0.00 H new ATOM 0 H3 MET A 1 -24.350 4.424 1.396 1.00 0.00 H new ATOM 0 HA MET A 1 -23.632 4.028 -1.496 1.00 0.00 H new ATOM 0 HB2 MET A 1 -22.182 4.863 0.867 1.00 0.00 H new ATOM 0 HB3 MET A 1 -21.751 3.188 0.581 1.00 0.00 H new ATOM 0 HG2 MET A 1 -21.736 4.339 -2.001 1.00 0.00 H new ATOM 0 HG3 MET A 1 -21.037 5.583 -0.984 1.00 0.00 H new ATOM 0 HE1 MET A 1 -18.530 2.837 -2.939 1.00 0.00 H new ATOM 0 HE2 MET A 1 -20.293 2.856 -3.181 1.00 0.00 H new ATOM 0 HE3 MET A 1 -19.374 4.380 -3.215 1.00 0.00 H new ATOM 20 N PRO A 2 -24.041 1.649 -1.352 1.00 0.00 N ATOM 21 CA PRO A 2 -24.411 0.214 -1.322 1.00 0.00 C ATOM 22 C PRO A 2 -23.203 -0.661 -0.966 1.00 0.00 C ATOM 23 O PRO A 2 -22.968 -1.684 -1.579 1.00 0.00 O ATOM 24 CB PRO A 2 -24.870 -0.060 -2.750 1.00 0.00 C ATOM 25 CG PRO A 2 -24.174 0.960 -3.598 1.00 0.00 C ATOM 26 CD PRO A 2 -23.832 2.138 -2.717 1.00 0.00 C ATOM 0 HA PRO A 2 -25.171 -0.011 -0.574 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -24.608 -1.072 -3.059 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -25.953 0.030 -2.838 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -23.271 0.538 -4.039 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -24.815 1.273 -4.422 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -22.802 2.462 -2.869 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -24.471 2.994 -2.934 1.00 0.00 H new ATOM 34 N GLY A 3 -22.440 -0.280 0.023 1.00 0.00 N ATOM 35 CA GLY A 3 -21.262 -1.109 0.409 1.00 0.00 C ATOM 36 C GLY A 3 -20.243 -0.259 1.167 1.00 0.00 C ATOM 37 O GLY A 3 -20.185 0.946 1.022 1.00 0.00 O ATOM 0 H GLY A 3 -22.580 0.565 0.578 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -21.584 -1.944 1.031 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -20.800 -1.535 -0.482 1.00 0.00 H new ATOM 41 N THR A 4 -19.443 -0.890 1.979 1.00 0.00 N ATOM 42 CA THR A 4 -18.423 -0.150 2.766 1.00 0.00 C ATOM 43 C THR A 4 -17.036 -0.761 2.519 1.00 0.00 C ATOM 44 O THR A 4 -16.409 -1.295 3.411 1.00 0.00 O ATOM 45 CB THR A 4 -18.787 -0.255 4.247 1.00 0.00 C ATOM 46 OG1 THR A 4 -18.024 0.683 4.993 1.00 0.00 O ATOM 47 CG2 THR A 4 -18.511 -1.673 4.756 1.00 0.00 C ATOM 0 H THR A 4 -19.454 -1.898 2.132 1.00 0.00 H new ATOM 0 HA THR A 4 -18.400 0.897 2.464 1.00 0.00 H new ATOM 0 HB THR A 4 -19.848 -0.036 4.371 1.00 0.00 H new ATOM 0 HG1 THR A 4 -18.260 0.615 5.942 1.00 0.00 H new ATOM 0 HG21 THR A 4 -18.773 -1.738 5.812 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.109 -2.386 4.189 1.00 0.00 H new ATOM 0 HG23 THR A 4 -17.454 -1.905 4.630 1.00 0.00 H new ATOM 55 N ILE A 5 -16.543 -0.672 1.315 1.00 0.00 N ATOM 56 CA ILE A 5 -15.201 -1.237 1.023 1.00 0.00 C ATOM 57 C ILE A 5 -14.361 -0.188 0.300 1.00 0.00 C ATOM 58 O ILE A 5 -14.169 -0.241 -0.898 1.00 0.00 O ATOM 59 CB ILE A 5 -15.327 -2.475 0.146 1.00 0.00 C ATOM 60 CG1 ILE A 5 -15.882 -3.626 0.984 1.00 0.00 C ATOM 61 CG2 ILE A 5 -13.943 -2.849 -0.377 1.00 0.00 C ATOM 62 CD1 ILE A 5 -16.859 -4.440 0.142 1.00 0.00 C ATOM 0 H ILE A 5 -17.012 -0.233 0.523 1.00 0.00 H new ATOM 0 HA ILE A 5 -14.722 -1.517 1.961 1.00 0.00 H new ATOM 0 HB ILE A 5 -15.997 -2.277 -0.690 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -15.068 -4.262 1.333 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -16.385 -3.237 1.869 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -14.019 -3.735 -1.007 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -13.539 -2.022 -0.961 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -13.281 -3.057 0.463 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -17.256 -5.262 0.738 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -17.678 -3.800 -0.185 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -16.342 -4.841 -0.730 1.00 0.00 H new ATOM 74 N LYS A 6 -13.864 0.757 1.027 1.00 0.00 N ATOM 75 CA LYS A 6 -13.030 1.825 0.408 1.00 0.00 C ATOM 76 C LYS A 6 -11.772 2.052 1.251 1.00 0.00 C ATOM 77 O LYS A 6 -11.511 3.148 1.708 1.00 0.00 O ATOM 78 CB LYS A 6 -13.836 3.126 0.339 1.00 0.00 C ATOM 79 CG LYS A 6 -14.649 3.158 -0.957 1.00 0.00 C ATOM 80 CD LYS A 6 -13.791 3.732 -2.086 1.00 0.00 C ATOM 81 CE LYS A 6 -13.366 5.160 -1.734 1.00 0.00 C ATOM 82 NZ LYS A 6 -12.824 5.723 -3.002 1.00 0.00 N ATOM 0 H LYS A 6 -13.997 0.843 2.035 1.00 0.00 H new ATOM 0 HA LYS A 6 -12.741 1.519 -0.597 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -14.501 3.200 1.199 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.165 3.984 0.381 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -14.982 2.152 -1.215 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -15.544 3.765 -0.822 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.911 3.108 -2.241 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -14.352 3.729 -3.020 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -14.211 5.745 -1.371 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.613 5.165 -0.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.511 6.702 -2.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.017 5.149 -3.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -13.565 5.712 -3.732 1.00 0.00 H new ATOM 96 N GLU A 7 -10.987 1.029 1.459 1.00 0.00 N ATOM 97 CA GLU A 7 -9.745 1.201 2.267 1.00 0.00 C ATOM 98 C GLU A 7 -8.674 0.232 1.777 1.00 0.00 C ATOM 99 O GLU A 7 -7.744 -0.083 2.488 1.00 0.00 O ATOM 100 CB GLU A 7 -10.046 0.938 3.744 1.00 0.00 C ATOM 101 CG GLU A 7 -9.026 1.677 4.613 1.00 0.00 C ATOM 102 CD GLU A 7 -9.618 1.918 6.003 1.00 0.00 C ATOM 103 OE1 GLU A 7 -10.406 1.094 6.439 1.00 0.00 O ATOM 104 OE2 GLU A 7 -9.276 2.921 6.606 1.00 0.00 O ATOM 0 H GLU A 7 -11.151 0.086 1.106 1.00 0.00 H new ATOM 0 HA GLU A 7 -9.383 2.223 2.154 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -11.055 1.272 3.985 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -10.007 -0.132 3.949 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -8.109 1.093 4.693 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -8.759 2.627 4.150 1.00 0.00 H new ATOM 111 N ASN A 8 -8.815 -0.201 0.550 1.00 0.00 N ATOM 112 CA ASN A 8 -7.862 -1.135 -0.110 1.00 0.00 C ATOM 113 C ASN A 8 -6.828 -1.681 0.869 1.00 0.00 C ATOM 114 O ASN A 8 -5.639 -1.498 0.708 1.00 0.00 O ATOM 115 CB ASN A 8 -7.167 -0.387 -1.238 1.00 0.00 C ATOM 116 CG ASN A 8 -8.107 0.674 -1.821 1.00 0.00 C ATOM 117 OD1 ASN A 8 -8.493 1.603 -1.139 1.00 0.00 O ATOM 118 ND2 ASN A 8 -8.495 0.571 -3.063 1.00 0.00 N ATOM 0 H ASN A 8 -9.595 0.073 -0.048 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.417 -1.990 -0.496 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -6.258 0.086 -0.866 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.866 -1.086 -2.018 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.122 1.270 -3.461 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.171 -0.209 -3.635 1.00 0.00 H new ATOM 125 N ILE A 9 -7.285 -2.349 1.885 1.00 0.00 N ATOM 126 CA ILE A 9 -6.347 -2.919 2.893 1.00 0.00 C ATOM 127 C ILE A 9 -5.240 -3.707 2.195 1.00 0.00 C ATOM 128 O ILE A 9 -4.308 -3.139 1.662 1.00 0.00 O ATOM 129 CB ILE A 9 -7.126 -3.829 3.845 1.00 0.00 C ATOM 130 CG1 ILE A 9 -8.192 -3.004 4.576 1.00 0.00 C ATOM 131 CG2 ILE A 9 -6.169 -4.457 4.861 1.00 0.00 C ATOM 132 CD1 ILE A 9 -7.535 -2.161 5.674 1.00 0.00 C ATOM 0 H ILE A 9 -8.273 -2.528 2.065 1.00 0.00 H new ATOM 0 HA ILE A 9 -5.887 -2.110 3.461 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.609 -4.623 3.275 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -8.711 -2.356 3.870 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.941 -3.665 5.012 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.729 -5.104 5.536 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.416 -5.045 4.336 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.680 -3.670 5.435 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -8.297 -1.577 6.190 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.036 -2.817 6.387 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.803 -1.488 5.227 1.00 0.00 H new ATOM 144 N ILE A 10 -5.325 -5.005 2.195 1.00 0.00 N ATOM 145 CA ILE A 10 -4.268 -5.813 1.542 1.00 0.00 C ATOM 146 C ILE A 10 -2.906 -5.402 2.115 1.00 0.00 C ATOM 147 O ILE A 10 -2.793 -4.423 2.825 1.00 0.00 O ATOM 148 CB ILE A 10 -4.307 -5.550 0.039 1.00 0.00 C ATOM 149 CG1 ILE A 10 -5.561 -6.202 -0.548 1.00 0.00 C ATOM 150 CG2 ILE A 10 -3.062 -6.138 -0.625 1.00 0.00 C ATOM 151 CD1 ILE A 10 -6.786 -5.355 -0.196 1.00 0.00 C ATOM 0 H ILE A 10 -6.082 -5.540 2.620 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.429 -6.875 1.726 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.330 -4.476 -0.143 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.465 -6.291 -1.630 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.678 -7.212 -0.154 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.097 -5.946 -1.697 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.171 -5.674 -0.202 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.029 -7.213 -0.449 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.680 -5.818 -0.613 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.883 -5.289 0.888 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.668 -4.354 -0.611 1.00 0.00 H new ATOM 163 N PHE A 11 -1.873 -6.140 1.828 1.00 0.00 N ATOM 164 CA PHE A 11 -0.537 -5.777 2.367 1.00 0.00 C ATOM 165 C PHE A 11 0.139 -4.787 1.421 1.00 0.00 C ATOM 166 O PHE A 11 1.280 -4.961 1.040 1.00 0.00 O ATOM 167 CB PHE A 11 0.322 -7.036 2.483 1.00 0.00 C ATOM 168 CG PHE A 11 0.559 -7.344 3.940 1.00 0.00 C ATOM 169 CD1 PHE A 11 -0.520 -7.386 4.829 1.00 0.00 C ATOM 170 CD2 PHE A 11 1.857 -7.586 4.402 1.00 0.00 C ATOM 171 CE1 PHE A 11 -0.302 -7.670 6.181 1.00 0.00 C ATOM 172 CE2 PHE A 11 2.077 -7.871 5.754 1.00 0.00 C ATOM 173 CZ PHE A 11 0.997 -7.913 6.645 1.00 0.00 C ATOM 0 H PHE A 11 -1.896 -6.977 1.245 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.651 -5.322 3.351 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.176 -7.876 1.998 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.273 -6.890 1.971 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.522 -7.199 4.471 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.690 -7.553 3.715 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.135 -7.702 6.867 1.00 0.00 H new ATOM 0 HE2 PHE A 11 3.079 -8.059 6.110 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.166 -8.133 7.689 1.00 0.00 H new ATOM 183 N GLY A 12 -0.553 -3.751 1.026 1.00 0.00 N ATOM 184 CA GLY A 12 0.076 -2.771 0.092 1.00 0.00 C ATOM 185 C GLY A 12 -0.541 -1.383 0.262 1.00 0.00 C ATOM 186 O GLY A 12 -0.341 -0.507 -0.554 1.00 0.00 O ATOM 0 H GLY A 12 -1.512 -3.542 1.304 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.149 -2.722 0.278 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.054 -3.108 -0.937 1.00 0.00 H new ATOM 190 N VAL A 13 -1.291 -1.170 1.302 1.00 0.00 N ATOM 191 CA VAL A 13 -1.912 0.162 1.495 1.00 0.00 C ATOM 192 C VAL A 13 -1.031 1.027 2.391 1.00 0.00 C ATOM 193 O VAL A 13 -1.443 2.059 2.880 1.00 0.00 O ATOM 194 CB VAL A 13 -3.288 -0.018 2.128 1.00 0.00 C ATOM 195 CG1 VAL A 13 -3.132 -0.554 3.552 1.00 0.00 C ATOM 196 CG2 VAL A 13 -4.004 1.325 2.168 1.00 0.00 C ATOM 0 H VAL A 13 -1.500 -1.859 2.024 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.016 0.659 0.531 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.870 -0.726 1.537 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.116 -0.682 4.002 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.618 -1.515 3.525 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.551 0.152 4.145 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.988 1.199 2.620 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.421 2.031 2.759 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.117 1.708 1.154 1.00 0.00 H new ATOM 206 N SER A 14 0.180 0.612 2.592 1.00 0.00 N ATOM 207 CA SER A 14 1.115 1.400 3.448 1.00 0.00 C ATOM 208 C SER A 14 2.450 0.662 3.618 1.00 0.00 C ATOM 209 O SER A 14 3.158 0.871 4.582 1.00 0.00 O ATOM 210 CB SER A 14 0.484 1.595 4.821 1.00 0.00 C ATOM 211 OG SER A 14 1.028 2.757 5.433 1.00 0.00 O ATOM 0 H SER A 14 0.572 -0.245 2.200 1.00 0.00 H new ATOM 0 HA SER A 14 1.301 2.361 2.969 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.597 1.694 4.725 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.670 0.721 5.446 1.00 0.00 H new ATOM 0 HG SER A 14 2.006 2.692 5.448 1.00 0.00 H new ATOM 217 N TYR A 15 2.806 -0.191 2.700 1.00 0.00 N ATOM 218 CA TYR A 15 4.095 -0.921 2.830 1.00 0.00 C ATOM 219 C TYR A 15 4.360 -1.712 1.553 1.00 0.00 C ATOM 220 O TYR A 15 5.004 -2.742 1.561 1.00 0.00 O ATOM 221 CB TYR A 15 4.052 -1.870 4.033 1.00 0.00 C ATOM 222 CG TYR A 15 2.642 -1.977 4.575 1.00 0.00 C ATOM 223 CD1 TYR A 15 1.595 -2.366 3.733 1.00 0.00 C ATOM 224 CD2 TYR A 15 2.388 -1.679 5.919 1.00 0.00 C ATOM 225 CE1 TYR A 15 0.291 -2.459 4.236 1.00 0.00 C ATOM 226 CE2 TYR A 15 1.085 -1.771 6.421 1.00 0.00 C ATOM 227 CZ TYR A 15 0.036 -2.161 5.581 1.00 0.00 C ATOM 228 OH TYR A 15 -1.250 -2.250 6.077 1.00 0.00 O ATOM 0 H TYR A 15 2.261 -0.414 1.867 1.00 0.00 H new ATOM 0 HA TYR A 15 4.898 -0.201 2.986 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.410 -2.856 3.738 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.721 -1.508 4.813 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.792 -2.594 2.696 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.197 -1.378 6.568 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.518 -2.760 3.587 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.889 -1.541 7.458 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.251 -2.011 7.027 1.00 0.00 H new ATOM 238 N ASP A 16 3.876 -1.216 0.455 1.00 0.00 N ATOM 239 CA ASP A 16 4.099 -1.906 -0.844 1.00 0.00 C ATOM 240 C ASP A 16 3.800 -0.938 -1.979 1.00 0.00 C ATOM 241 O ASP A 16 3.504 -1.328 -3.091 1.00 0.00 O ATOM 242 CB ASP A 16 3.189 -3.130 -0.947 1.00 0.00 C ATOM 243 CG ASP A 16 3.752 -4.102 -1.985 1.00 0.00 C ATOM 244 OD1 ASP A 16 4.880 -3.903 -2.404 1.00 0.00 O ATOM 245 OD2 ASP A 16 3.045 -5.028 -2.345 1.00 0.00 O ATOM 0 H ASP A 16 3.331 -0.356 0.399 1.00 0.00 H new ATOM 0 HA ASP A 16 5.136 -2.236 -0.910 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.113 -3.622 0.023 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.182 -2.824 -1.229 1.00 0.00 H new ATOM 250 N GLU A 17 3.899 0.324 -1.700 1.00 0.00 N ATOM 251 CA GLU A 17 3.649 1.349 -2.745 1.00 0.00 C ATOM 252 C GLU A 17 4.703 2.446 -2.619 1.00 0.00 C ATOM 253 O GLU A 17 4.653 3.452 -3.297 1.00 0.00 O ATOM 254 CB GLU A 17 2.253 1.947 -2.564 1.00 0.00 C ATOM 255 CG GLU A 17 1.823 2.645 -3.857 1.00 0.00 C ATOM 256 CD GLU A 17 0.322 2.440 -4.073 1.00 0.00 C ATOM 257 OE1 GLU A 17 -0.259 1.656 -3.340 1.00 0.00 O ATOM 258 OE2 GLU A 17 -0.221 3.069 -4.966 1.00 0.00 O ATOM 0 H GLU A 17 4.145 0.696 -0.783 1.00 0.00 H new ATOM 0 HA GLU A 17 3.708 0.891 -3.732 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.541 1.163 -2.308 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.255 2.658 -1.738 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.051 3.709 -3.801 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.381 2.243 -4.703 1.00 0.00 H new ATOM 265 N TYR A 18 5.671 2.247 -1.767 1.00 0.00 N ATOM 266 CA TYR A 18 6.740 3.260 -1.605 1.00 0.00 C ATOM 267 C TYR A 18 7.824 2.981 -2.639 1.00 0.00 C ATOM 268 O TYR A 18 8.929 3.478 -2.543 1.00 0.00 O ATOM 269 CB TYR A 18 7.343 3.142 -0.204 1.00 0.00 C ATOM 270 CG TYR A 18 6.995 4.366 0.603 1.00 0.00 C ATOM 271 CD1 TYR A 18 7.843 5.480 0.581 1.00 0.00 C ATOM 272 CD2 TYR A 18 5.826 4.388 1.370 1.00 0.00 C ATOM 273 CE1 TYR A 18 7.521 6.617 1.329 1.00 0.00 C ATOM 274 CE2 TYR A 18 5.503 5.525 2.119 1.00 0.00 C ATOM 275 CZ TYR A 18 6.351 6.640 2.098 1.00 0.00 C ATOM 276 OH TYR A 18 6.034 7.764 2.834 1.00 0.00 O ATOM 0 H TYR A 18 5.764 1.421 -1.176 1.00 0.00 H new ATOM 0 HA TYR A 18 6.332 4.262 -1.741 1.00 0.00 H new ATOM 0 HB2 TYR A 18 6.964 2.248 0.291 1.00 0.00 H new ATOM 0 HB3 TYR A 18 8.426 3.035 -0.271 1.00 0.00 H new ATOM 0 HD1 TYR A 18 8.745 5.461 -0.013 1.00 0.00 H new ATOM 0 HD2 TYR A 18 5.173 3.528 1.384 1.00 0.00 H new ATOM 0 HE1 TYR A 18 8.174 7.477 1.314 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.601 5.543 2.713 1.00 0.00 H new ATOM 0 HH TYR A 18 5.190 7.616 3.310 1.00 0.00 H new ATOM 286 N ARG A 19 7.528 2.170 -3.622 1.00 0.00 N ATOM 287 CA ARG A 19 8.561 1.851 -4.632 1.00 0.00 C ATOM 288 C ARG A 19 9.811 1.436 -3.871 1.00 0.00 C ATOM 289 O ARG A 19 10.928 1.682 -4.277 1.00 0.00 O ATOM 290 CB ARG A 19 8.826 3.091 -5.478 1.00 0.00 C ATOM 291 CG ARG A 19 9.982 2.825 -6.442 1.00 0.00 C ATOM 292 CD ARG A 19 9.914 3.814 -7.607 1.00 0.00 C ATOM 293 NE ARG A 19 11.181 3.749 -8.388 1.00 0.00 N ATOM 294 CZ ARG A 19 11.741 4.848 -8.816 1.00 0.00 C ATOM 295 NH1 ARG A 19 11.851 5.875 -8.019 1.00 0.00 N ATOM 296 NH2 ARG A 19 12.191 4.917 -10.039 1.00 0.00 N ATOM 0 H ARG A 19 6.622 1.722 -3.762 1.00 0.00 H new ATOM 0 HA ARG A 19 8.245 1.048 -5.298 1.00 0.00 H new ATOM 0 HB2 ARG A 19 7.929 3.359 -6.037 1.00 0.00 H new ATOM 0 HB3 ARG A 19 9.065 3.937 -4.834 1.00 0.00 H new ATOM 0 HG2 ARG A 19 10.934 2.926 -5.921 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.930 1.802 -6.816 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.066 3.578 -8.249 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.757 4.825 -7.231 1.00 0.00 H new ATOM 0 HE ARG A 19 11.611 2.846 -8.588 1.00 0.00 H new ATOM 0 HH11 ARG A 19 11.500 5.819 -7.063 1.00 0.00 H new ATOM 0 HH12 ARG A 19 12.288 6.734 -8.352 1.00 0.00 H new ATOM 0 HH21 ARG A 19 12.105 4.113 -10.660 1.00 0.00 H new ATOM 0 HH22 ARG A 19 12.629 5.775 -10.374 1.00 0.00 H new ATOM 310 N TYR A 20 9.604 0.804 -2.749 1.00 0.00 N ATOM 311 CA TYR A 20 10.743 0.356 -1.910 1.00 0.00 C ATOM 312 C TYR A 20 11.818 1.441 -1.883 1.00 0.00 C ATOM 313 O TYR A 20 12.955 1.218 -2.245 1.00 0.00 O ATOM 314 CB TYR A 20 11.303 -0.934 -2.492 1.00 0.00 C ATOM 315 CG TYR A 20 10.160 -1.886 -2.742 1.00 0.00 C ATOM 316 CD1 TYR A 20 9.311 -1.689 -3.838 1.00 0.00 C ATOM 317 CD2 TYR A 20 9.942 -2.960 -1.872 1.00 0.00 C ATOM 318 CE1 TYR A 20 8.247 -2.569 -4.065 1.00 0.00 C ATOM 319 CE2 TYR A 20 8.878 -3.841 -2.098 1.00 0.00 C ATOM 320 CZ TYR A 20 8.029 -3.645 -3.196 1.00 0.00 C ATOM 321 OH TYR A 20 6.980 -4.513 -3.418 1.00 0.00 O ATOM 0 H TYR A 20 8.682 0.578 -2.376 1.00 0.00 H new ATOM 0 HA TYR A 20 10.409 0.175 -0.888 1.00 0.00 H new ATOM 0 HB2 TYR A 20 11.835 -0.730 -3.421 1.00 0.00 H new ATOM 0 HB3 TYR A 20 12.022 -1.379 -1.804 1.00 0.00 H new ATOM 0 HD1 TYR A 20 9.477 -0.858 -4.508 1.00 0.00 H new ATOM 0 HD2 TYR A 20 10.595 -3.109 -1.025 1.00 0.00 H new ATOM 0 HE1 TYR A 20 7.593 -2.418 -4.911 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.711 -4.671 -1.427 1.00 0.00 H new ATOM 0 HH TYR A 20 6.131 -4.040 -3.288 1.00 0.00 H new ATOM 331 N ARG A 21 11.457 2.620 -1.455 1.00 0.00 N ATOM 332 CA ARG A 21 12.445 3.731 -1.400 1.00 0.00 C ATOM 333 C ARG A 21 13.084 3.778 -0.011 1.00 0.00 C ATOM 334 O ARG A 21 13.283 4.835 0.555 1.00 0.00 O ATOM 335 CB ARG A 21 11.733 5.057 -1.680 1.00 0.00 C ATOM 336 CG ARG A 21 12.766 6.140 -2.002 1.00 0.00 C ATOM 337 CD ARG A 21 12.077 7.343 -2.656 1.00 0.00 C ATOM 338 NE ARG A 21 10.640 7.391 -2.253 1.00 0.00 N ATOM 339 CZ ARG A 21 10.262 8.163 -1.271 1.00 0.00 C ATOM 340 NH1 ARG A 21 10.516 7.823 -0.037 1.00 0.00 N ATOM 341 NH2 ARG A 21 9.626 9.276 -1.523 1.00 0.00 N ATOM 0 H ARG A 21 10.517 2.861 -1.140 1.00 0.00 H new ATOM 0 HA ARG A 21 13.220 3.568 -2.149 1.00 0.00 H new ATOM 0 HB2 ARG A 21 11.042 4.940 -2.515 1.00 0.00 H new ATOM 0 HB3 ARG A 21 11.140 5.352 -0.814 1.00 0.00 H new ATOM 0 HG2 ARG A 21 13.274 6.453 -1.090 1.00 0.00 H new ATOM 0 HG3 ARG A 21 13.529 5.740 -2.670 1.00 0.00 H new ATOM 0 HD2 ARG A 21 12.577 8.265 -2.359 1.00 0.00 H new ATOM 0 HD3 ARG A 21 12.157 7.273 -3.741 1.00 0.00 H new ATOM 0 HE ARG A 21 9.953 6.820 -2.746 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.010 6.953 0.161 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.220 8.427 0.730 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.425 9.541 -2.487 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.330 9.879 -0.756 1.00 0.00 H new ATOM 355 N SER A 22 13.410 2.642 0.540 1.00 0.00 N ATOM 356 CA SER A 22 14.040 2.625 1.891 1.00 0.00 C ATOM 357 C SER A 22 13.990 1.208 2.466 1.00 0.00 C ATOM 358 O SER A 22 13.755 1.012 3.641 1.00 0.00 O ATOM 359 CB SER A 22 13.290 3.578 2.822 1.00 0.00 C ATOM 360 OG SER A 22 13.986 4.814 2.887 1.00 0.00 O ATOM 0 H SER A 22 13.268 1.726 0.115 1.00 0.00 H new ATOM 0 HA SER A 22 15.078 2.945 1.805 1.00 0.00 H new ATOM 0 HB2 SER A 22 12.275 3.738 2.457 1.00 0.00 H new ATOM 0 HB3 SER A 22 13.206 3.142 3.817 1.00 0.00 H new ATOM 0 HG SER A 22 13.787 5.344 2.087 1.00 0.00 H new ATOM 366 N VAL A 23 14.217 0.221 1.647 1.00 0.00 N ATOM 367 CA VAL A 23 14.192 -1.182 2.143 1.00 0.00 C ATOM 368 C VAL A 23 15.385 -1.939 1.556 1.00 0.00 C ATOM 369 O VAL A 23 16.219 -2.455 2.272 1.00 0.00 O ATOM 370 CB VAL A 23 12.892 -1.857 1.706 1.00 0.00 C ATOM 371 CG1 VAL A 23 12.761 -3.209 2.409 1.00 0.00 C ATOM 372 CG2 VAL A 23 11.702 -0.969 2.081 1.00 0.00 C ATOM 0 H VAL A 23 14.419 0.326 0.653 1.00 0.00 H new ATOM 0 HA VAL A 23 14.251 -1.189 3.231 1.00 0.00 H new ATOM 0 HB VAL A 23 12.905 -2.007 0.626 1.00 0.00 H new ATOM 0 HG11 VAL A 23 11.834 -3.692 2.099 1.00 0.00 H new ATOM 0 HG12 VAL A 23 13.607 -3.842 2.142 1.00 0.00 H new ATOM 0 HG13 VAL A 23 12.748 -3.058 3.488 1.00 0.00 H new ATOM 0 HG21 VAL A 23 10.776 -1.451 1.769 1.00 0.00 H new ATOM 0 HG22 VAL A 23 11.687 -0.818 3.160 1.00 0.00 H new ATOM 0 HG23 VAL A 23 11.796 -0.005 1.581 1.00 0.00 H new ATOM 382 N ILE A 24 15.472 -2.005 0.256 1.00 0.00 N ATOM 383 CA ILE A 24 16.607 -2.721 -0.383 1.00 0.00 C ATOM 384 C ILE A 24 17.788 -1.757 -0.572 1.00 0.00 C ATOM 385 O ILE A 24 18.566 -1.875 -1.498 1.00 0.00 O ATOM 386 CB ILE A 24 16.129 -3.304 -1.730 1.00 0.00 C ATOM 387 CG1 ILE A 24 16.728 -4.695 -1.906 1.00 0.00 C ATOM 388 CG2 ILE A 24 16.537 -2.411 -2.909 1.00 0.00 C ATOM 389 CD1 ILE A 24 16.231 -5.590 -0.774 1.00 0.00 C ATOM 0 H ILE A 24 14.802 -1.591 -0.392 1.00 0.00 H new ATOM 0 HA ILE A 24 16.948 -3.540 0.250 1.00 0.00 H new ATOM 0 HB ILE A 24 15.040 -3.357 -1.717 1.00 0.00 H new ATOM 0 HG12 ILE A 24 16.439 -5.111 -2.871 1.00 0.00 H new ATOM 0 HG13 ILE A 24 17.817 -4.642 -1.895 1.00 0.00 H new ATOM 0 HG21 ILE A 24 16.183 -2.854 -3.840 1.00 0.00 H new ATOM 0 HG22 ILE A 24 16.095 -1.422 -2.786 1.00 0.00 H new ATOM 0 HG23 ILE A 24 17.623 -2.322 -2.939 1.00 0.00 H new ATOM 0 HD11 ILE A 24 16.652 -6.589 -0.888 1.00 0.00 H new ATOM 0 HD12 ILE A 24 16.542 -5.172 0.183 1.00 0.00 H new ATOM 0 HD13 ILE A 24 15.143 -5.649 -0.808 1.00 0.00 H new ATOM 401 N LYS A 25 17.928 -0.812 0.312 1.00 0.00 N ATOM 402 CA LYS A 25 19.054 0.159 0.199 1.00 0.00 C ATOM 403 C LYS A 25 19.352 0.756 1.576 1.00 0.00 C ATOM 404 O LYS A 25 18.484 0.855 2.421 1.00 0.00 O ATOM 405 CB LYS A 25 18.664 1.279 -0.771 1.00 0.00 C ATOM 406 CG LYS A 25 19.885 1.688 -1.600 1.00 0.00 C ATOM 407 CD LYS A 25 19.419 2.308 -2.919 1.00 0.00 C ATOM 408 CE LYS A 25 20.637 2.694 -3.762 1.00 0.00 C ATOM 409 NZ LYS A 25 20.117 3.660 -4.769 1.00 0.00 N ATOM 0 H LYS A 25 17.311 -0.668 1.111 1.00 0.00 H new ATOM 0 HA LYS A 25 19.941 -0.353 -0.174 1.00 0.00 H new ATOM 0 HB2 LYS A 25 17.862 0.942 -1.428 1.00 0.00 H new ATOM 0 HB3 LYS A 25 18.283 2.137 -0.217 1.00 0.00 H new ATOM 0 HG2 LYS A 25 20.493 2.402 -1.044 1.00 0.00 H new ATOM 0 HG3 LYS A 25 20.513 0.819 -1.796 1.00 0.00 H new ATOM 0 HD2 LYS A 25 18.795 1.600 -3.465 1.00 0.00 H new ATOM 0 HD3 LYS A 25 18.806 3.188 -2.723 1.00 0.00 H new ATOM 0 HE2 LYS A 25 21.416 3.145 -3.147 1.00 0.00 H new ATOM 0 HE3 LYS A 25 21.077 1.821 -4.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 20.895 3.971 -5.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.382 3.200 -5.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.710 4.484 -4.282 1.00 0.00 H new ATOM 423 N ALA A 26 20.573 1.154 1.812 1.00 0.00 N ATOM 424 CA ALA A 26 20.923 1.743 3.135 1.00 0.00 C ATOM 425 C ALA A 26 21.898 2.904 2.935 1.00 0.00 C ATOM 426 O ALA A 26 21.587 3.998 3.375 1.00 0.00 O ATOM 427 CB ALA A 26 21.575 0.674 4.015 1.00 0.00 C ATOM 428 OXT ALA A 26 22.942 2.678 2.342 1.00 0.00 O ATOM 0 H ALA A 26 21.343 1.096 1.145 1.00 0.00 H new ATOM 0 HA ALA A 26 20.018 2.109 3.620 1.00 0.00 H new ATOM 0 HB1 ALA A 26 21.831 1.106 4.983 1.00 0.00 H new ATOM 0 HB2 ALA A 26 20.879 -0.153 4.159 1.00 0.00 H new ATOM 0 HB3 ALA A 26 22.480 0.307 3.531 1.00 0.00 H new TER 434 ALA A 26