USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 209 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 13 SER OG : rot -30:sc= 1.65 USER MOD Set 1.2: A 17 TYR OH : rot -179:sc= 1.2 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 -46:sc= 0.704 USER MOD Single : A 6 LYS NZ :NH3+ -122:sc= 0 (180deg=-0.0144) USER MOD Single : A 8 ASN : amide:sc= -0.297 K(o=-0.3,f=-1.1!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot -52:sc= 0.0854 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -19.747 4.908 2.061 1.00 0.00 N ATOM 2 CA MET A 1 -18.694 4.277 2.907 1.00 0.00 C ATOM 3 C MET A 1 -18.642 2.770 2.644 1.00 0.00 C ATOM 4 O MET A 1 -19.424 2.017 3.189 1.00 0.00 O ATOM 5 CB MET A 1 -19.123 4.555 4.350 1.00 0.00 C ATOM 6 CG MET A 1 -17.947 4.289 5.293 1.00 0.00 C ATOM 7 SD MET A 1 -17.209 5.864 5.793 1.00 0.00 S ATOM 8 CE MET A 1 -18.249 6.156 7.246 1.00 0.00 C ATOM 0 H1 MET A 1 -19.775 5.931 2.247 1.00 0.00 H new ATOM 0 H2 MET A 1 -19.530 4.744 1.057 1.00 0.00 H new ATOM 0 H3 MET A 1 -20.672 4.490 2.288 1.00 0.00 H new ATOM 0 HA MET A 1 -17.701 4.673 2.695 1.00 0.00 H new ATOM 0 HB2 MET A 1 -19.456 5.588 4.449 1.00 0.00 H new ATOM 0 HB3 MET A 1 -19.968 3.921 4.618 1.00 0.00 H new ATOM 0 HG2 MET A 1 -18.287 3.739 6.171 1.00 0.00 H new ATOM 0 HG3 MET A 1 -17.202 3.667 4.797 1.00 0.00 H new ATOM 0 HE1 MET A 1 -17.959 7.095 7.718 1.00 0.00 H new ATOM 0 HE2 MET A 1 -19.294 6.210 6.941 1.00 0.00 H new ATOM 0 HE3 MET A 1 -18.121 5.339 7.956 1.00 0.00 H new ATOM 20 N PRO A 2 -17.716 2.379 1.811 1.00 0.00 N ATOM 21 CA PRO A 2 -17.559 0.945 1.471 1.00 0.00 C ATOM 22 C PRO A 2 -16.929 0.185 2.641 1.00 0.00 C ATOM 23 O PRO A 2 -16.723 -1.011 2.578 1.00 0.00 O ATOM 24 CB PRO A 2 -16.627 0.964 0.263 1.00 0.00 C ATOM 25 CG PRO A 2 -15.861 2.243 0.379 1.00 0.00 C ATOM 26 CD PRO A 2 -16.737 3.225 1.116 1.00 0.00 C ATOM 0 HA PRO A 2 -18.505 0.446 1.262 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -15.959 0.103 0.268 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -17.190 0.925 -0.669 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -14.926 2.084 0.916 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -15.600 2.626 -0.608 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -16.159 3.826 1.818 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -17.224 3.918 0.430 1.00 0.00 H new ATOM 34 N GLY A 3 -16.624 0.872 3.706 1.00 0.00 N ATOM 35 CA GLY A 3 -16.008 0.193 4.881 1.00 0.00 C ATOM 36 C GLY A 3 -14.506 0.476 4.905 1.00 0.00 C ATOM 37 O GLY A 3 -14.001 1.272 4.138 1.00 0.00 O ATOM 0 H GLY A 3 -16.775 1.875 3.814 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -16.470 0.547 5.802 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -16.185 -0.881 4.828 1.00 0.00 H new ATOM 41 N THR A 4 -13.788 -0.171 5.781 1.00 0.00 N ATOM 42 CA THR A 4 -12.319 0.059 5.857 1.00 0.00 C ATOM 43 C THR A 4 -11.592 -1.080 5.137 1.00 0.00 C ATOM 44 O THR A 4 -10.491 -1.448 5.492 1.00 0.00 O ATOM 45 CB THR A 4 -11.885 0.096 7.324 1.00 0.00 C ATOM 46 OG1 THR A 4 -10.512 0.450 7.403 1.00 0.00 O ATOM 47 CG2 THR A 4 -12.098 -1.282 7.957 1.00 0.00 C ATOM 0 H THR A 4 -14.156 -0.850 6.448 1.00 0.00 H new ATOM 0 HA THR A 4 -12.071 1.008 5.382 1.00 0.00 H new ATOM 0 HB THR A 4 -12.481 0.835 7.860 1.00 0.00 H new ATOM 0 HG1 THR A 4 -10.001 -0.074 6.752 1.00 0.00 H new ATOM 0 HG21 THR A 4 -11.788 -1.254 9.002 1.00 0.00 H new ATOM 0 HG22 THR A 4 -13.153 -1.550 7.898 1.00 0.00 H new ATOM 0 HG23 THR A 4 -11.505 -2.024 7.422 1.00 0.00 H new ATOM 55 N ILE A 5 -12.204 -1.641 4.130 1.00 0.00 N ATOM 56 CA ILE A 5 -11.553 -2.759 3.389 1.00 0.00 C ATOM 57 C ILE A 5 -10.476 -2.203 2.457 1.00 0.00 C ATOM 58 O ILE A 5 -9.394 -2.745 2.352 1.00 0.00 O ATOM 59 CB ILE A 5 -12.602 -3.502 2.559 1.00 0.00 C ATOM 60 CG1 ILE A 5 -13.586 -4.208 3.495 1.00 0.00 C ATOM 61 CG2 ILE A 5 -11.913 -4.539 1.671 1.00 0.00 C ATOM 62 CD1 ILE A 5 -12.893 -5.398 4.158 1.00 0.00 C ATOM 0 H ILE A 5 -13.127 -1.373 3.788 1.00 0.00 H new ATOM 0 HA ILE A 5 -11.097 -3.444 4.104 1.00 0.00 H new ATOM 0 HB ILE A 5 -13.140 -2.789 1.934 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -13.945 -3.513 4.254 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -14.458 -4.547 2.935 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.662 -5.067 1.081 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.212 -4.038 1.004 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -11.374 -5.252 2.295 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -13.593 -5.901 4.825 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.556 -6.096 3.392 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -12.035 -5.046 4.731 1.00 0.00 H new ATOM 74 N LYS A 6 -10.764 -1.130 1.773 1.00 0.00 N ATOM 75 CA LYS A 6 -9.758 -0.549 0.843 1.00 0.00 C ATOM 76 C LYS A 6 -9.100 0.671 1.490 1.00 0.00 C ATOM 77 O LYS A 6 -8.072 1.141 1.045 1.00 0.00 O ATOM 78 CB LYS A 6 -10.449 -0.129 -0.456 1.00 0.00 C ATOM 79 CG LYS A 6 -10.608 -1.349 -1.366 1.00 0.00 C ATOM 80 CD LYS A 6 -12.085 -1.741 -1.450 1.00 0.00 C ATOM 81 CE LYS A 6 -12.249 -2.891 -2.447 1.00 0.00 C ATOM 82 NZ LYS A 6 -12.363 -2.232 -3.778 1.00 0.00 N ATOM 0 H LYS A 6 -11.653 -0.631 1.819 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.994 -1.295 0.625 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -11.425 0.305 -0.238 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -9.864 0.640 -0.960 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.224 -1.125 -2.361 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.022 -2.182 -0.979 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.449 -2.042 -0.468 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.683 -0.885 -1.763 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.395 -3.568 -2.413 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -13.135 -3.485 -2.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.262 -2.504 -4.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.335 -1.199 -3.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.572 -2.532 -4.383 1.00 0.00 H new ATOM 96 N GLU A 7 -9.678 1.192 2.537 1.00 0.00 N ATOM 97 CA GLU A 7 -9.074 2.381 3.199 1.00 0.00 C ATOM 98 C GLU A 7 -7.787 1.969 3.918 1.00 0.00 C ATOM 99 O GLU A 7 -6.871 2.754 4.066 1.00 0.00 O ATOM 100 CB GLU A 7 -10.061 2.961 4.215 1.00 0.00 C ATOM 101 CG GLU A 7 -10.810 4.138 3.585 1.00 0.00 C ATOM 102 CD GLU A 7 -12.073 4.430 4.397 1.00 0.00 C ATOM 103 OE1 GLU A 7 -12.619 3.496 4.961 1.00 0.00 O ATOM 104 OE2 GLU A 7 -12.474 5.582 4.440 1.00 0.00 O ATOM 0 H GLU A 7 -10.539 0.847 2.961 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.845 3.134 2.445 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.768 2.193 4.530 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.529 3.291 5.107 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -10.169 5.019 3.559 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.073 3.905 2.553 1.00 0.00 H new ATOM 111 N ASN A 8 -7.708 0.746 4.368 1.00 0.00 N ATOM 112 CA ASN A 8 -6.477 0.295 5.078 1.00 0.00 C ATOM 113 C ASN A 8 -5.530 -0.386 4.087 1.00 0.00 C ATOM 114 O ASN A 8 -4.327 -0.237 4.165 1.00 0.00 O ATOM 115 CB ASN A 8 -6.857 -0.693 6.182 1.00 0.00 C ATOM 116 CG ASN A 8 -5.683 -0.851 7.151 1.00 0.00 C ATOM 117 OD1 ASN A 8 -4.560 -0.525 6.821 1.00 0.00 O ATOM 118 ND2 ASN A 8 -5.897 -1.344 8.340 1.00 0.00 N ATOM 0 H ASN A 8 -8.440 0.042 4.275 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.978 1.158 5.518 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.738 -0.337 6.716 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.116 -1.658 5.747 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.121 -1.456 8.993 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.840 -1.617 8.617 1.00 0.00 H new ATOM 125 N ILE A 9 -6.059 -1.132 3.157 1.00 0.00 N ATOM 126 CA ILE A 9 -5.178 -1.817 2.168 1.00 0.00 C ATOM 127 C ILE A 9 -4.474 -0.771 1.301 1.00 0.00 C ATOM 128 O ILE A 9 -3.298 -0.881 1.015 1.00 0.00 O ATOM 129 CB ILE A 9 -6.016 -2.737 1.280 1.00 0.00 C ATOM 130 CG1 ILE A 9 -6.871 -3.654 2.159 1.00 0.00 C ATOM 131 CG2 ILE A 9 -5.088 -3.587 0.412 1.00 0.00 C ATOM 132 CD1 ILE A 9 -5.971 -4.674 2.860 1.00 0.00 C ATOM 0 H ILE A 9 -7.059 -1.297 3.039 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.434 -2.410 2.699 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.664 -2.136 0.642 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.414 -3.064 2.897 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.616 -4.168 1.551 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.683 -4.244 -0.222 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.477 -2.936 -0.213 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.441 -4.188 1.051 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.580 -5.327 3.486 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.448 -5.271 2.113 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.244 -4.151 3.481 1.00 0.00 H new ATOM 144 N ILE A 10 -5.178 0.247 0.886 1.00 0.00 N ATOM 145 CA ILE A 10 -4.539 1.297 0.045 1.00 0.00 C ATOM 146 C ILE A 10 -3.239 1.739 0.719 1.00 0.00 C ATOM 147 O ILE A 10 -2.223 1.915 0.076 1.00 0.00 O ATOM 148 CB ILE A 10 -5.491 2.493 -0.097 1.00 0.00 C ATOM 149 CG1 ILE A 10 -6.572 2.160 -1.130 1.00 0.00 C ATOM 150 CG2 ILE A 10 -4.715 3.726 -0.568 1.00 0.00 C ATOM 151 CD1 ILE A 10 -7.524 3.350 -1.269 1.00 0.00 C ATOM 0 H ILE A 10 -6.166 0.396 1.093 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.322 0.902 -0.948 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.949 2.701 0.870 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.114 1.932 -2.092 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.124 1.272 -0.822 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.398 4.570 -0.666 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.941 3.968 0.160 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.253 3.519 -1.533 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.294 3.116 -2.004 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.991 3.556 -0.306 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.965 4.227 -1.596 1.00 0.00 H new ATOM 163 N GLY A 11 -3.261 1.904 2.012 1.00 0.00 N ATOM 164 CA GLY A 11 -2.021 2.315 2.728 1.00 0.00 C ATOM 165 C GLY A 11 -1.022 1.162 2.676 1.00 0.00 C ATOM 166 O GLY A 11 0.176 1.360 2.629 1.00 0.00 O ATOM 0 H GLY A 11 -4.082 1.772 2.603 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.595 3.205 2.266 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.249 2.571 3.763 1.00 0.00 H new ATOM 170 N VAL A 12 -1.513 -0.048 2.672 1.00 0.00 N ATOM 171 CA VAL A 12 -0.605 -1.225 2.609 1.00 0.00 C ATOM 172 C VAL A 12 -0.029 -1.331 1.196 1.00 0.00 C ATOM 173 O VAL A 12 1.095 -1.748 1.002 1.00 0.00 O ATOM 174 CB VAL A 12 -1.395 -2.494 2.942 1.00 0.00 C ATOM 175 CG1 VAL A 12 -0.471 -3.711 2.867 1.00 0.00 C ATOM 176 CG2 VAL A 12 -1.969 -2.381 4.356 1.00 0.00 C ATOM 0 H VAL A 12 -2.508 -0.271 2.710 1.00 0.00 H new ATOM 0 HA VAL A 12 0.206 -1.109 3.328 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.207 -2.611 2.225 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.036 -4.612 3.105 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.061 -3.795 1.861 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.343 -3.594 3.582 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.531 -3.284 4.594 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.155 -2.262 5.071 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.630 -1.516 4.412 1.00 0.00 H new ATOM 186 N SER A 13 -0.794 -0.951 0.209 1.00 0.00 N ATOM 187 CA SER A 13 -0.297 -1.021 -1.193 1.00 0.00 C ATOM 188 C SER A 13 0.366 0.310 -1.559 1.00 0.00 C ATOM 189 O SER A 13 0.563 0.619 -2.716 1.00 0.00 O ATOM 190 CB SER A 13 -1.471 -1.287 -2.137 1.00 0.00 C ATOM 191 OG SER A 13 -1.497 -2.667 -2.475 1.00 0.00 O ATOM 0 H SER A 13 -1.744 -0.594 0.314 1.00 0.00 H new ATOM 0 HA SER A 13 0.430 -1.828 -1.286 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.408 -1.000 -1.661 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.373 -0.682 -3.038 1.00 0.00 H new ATOM 0 HG SER A 13 -0.585 -3.025 -2.458 1.00 0.00 H new ATOM 197 N TYR A 14 0.708 1.098 -0.578 1.00 0.00 N ATOM 198 CA TYR A 14 1.359 2.409 -0.862 1.00 0.00 C ATOM 199 C TYR A 14 2.749 2.432 -0.224 1.00 0.00 C ATOM 200 O TYR A 14 3.632 3.145 -0.657 1.00 0.00 O ATOM 201 CB TYR A 14 0.509 3.537 -0.274 1.00 0.00 C ATOM 202 CG TYR A 14 -0.139 4.317 -1.392 1.00 0.00 C ATOM 203 CD1 TYR A 14 0.648 4.852 -2.419 1.00 0.00 C ATOM 204 CD2 TYR A 14 -1.525 4.504 -1.402 1.00 0.00 C ATOM 205 CE1 TYR A 14 0.047 5.577 -3.456 1.00 0.00 C ATOM 206 CE2 TYR A 14 -2.126 5.230 -2.437 1.00 0.00 C ATOM 207 CZ TYR A 14 -1.341 5.766 -3.464 1.00 0.00 C ATOM 208 OH TYR A 14 -1.934 6.480 -4.486 1.00 0.00 O ATOM 0 H TYR A 14 0.565 0.891 0.410 1.00 0.00 H new ATOM 0 HA TYR A 14 1.450 2.547 -1.939 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.255 3.125 0.386 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.131 4.197 0.331 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.718 4.706 -2.412 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.132 4.088 -0.611 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.653 5.990 -4.249 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.196 5.377 -2.443 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.902 6.517 -4.340 1.00 0.00 H new ATOM 218 N ASP A 15 2.949 1.654 0.806 1.00 0.00 N ATOM 219 CA ASP A 15 4.280 1.627 1.474 1.00 0.00 C ATOM 220 C ASP A 15 5.116 0.482 0.897 1.00 0.00 C ATOM 221 O ASP A 15 6.247 0.670 0.501 1.00 0.00 O ATOM 222 CB ASP A 15 4.093 1.417 2.978 1.00 0.00 C ATOM 223 CG ASP A 15 4.602 2.646 3.733 1.00 0.00 C ATOM 224 OD1 ASP A 15 3.946 3.673 3.662 1.00 0.00 O ATOM 225 OD2 ASP A 15 5.637 2.541 4.368 1.00 0.00 O ATOM 0 H ASP A 15 2.247 1.036 1.213 1.00 0.00 H new ATOM 0 HA ASP A 15 4.793 2.573 1.302 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.040 1.249 3.204 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.635 0.528 3.302 1.00 0.00 H new ATOM 230 N GLU A 16 4.564 -0.702 0.845 1.00 0.00 N ATOM 231 CA GLU A 16 5.321 -1.862 0.293 1.00 0.00 C ATOM 232 C GLU A 16 5.888 -1.500 -1.080 1.00 0.00 C ATOM 233 O GLU A 16 6.951 -1.947 -1.461 1.00 0.00 O ATOM 234 CB GLU A 16 4.379 -3.060 0.152 1.00 0.00 C ATOM 235 CG GLU A 16 4.897 -4.224 1.000 1.00 0.00 C ATOM 236 CD GLU A 16 3.894 -5.379 0.947 1.00 0.00 C ATOM 237 OE1 GLU A 16 2.796 -5.162 0.462 1.00 0.00 O ATOM 238 OE2 GLU A 16 4.242 -6.460 1.394 1.00 0.00 O ATOM 0 H GLU A 16 3.618 -0.915 1.162 1.00 0.00 H new ATOM 0 HA GLU A 16 6.139 -2.114 0.967 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.374 -2.784 0.470 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.311 -3.361 -0.893 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.868 -4.554 0.630 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.042 -3.901 2.031 1.00 0.00 H new ATOM 245 N TYR A 17 5.186 -0.695 -1.826 1.00 0.00 N ATOM 246 CA TYR A 17 5.680 -0.305 -3.175 1.00 0.00 C ATOM 247 C TYR A 17 6.679 0.829 -3.028 1.00 0.00 C ATOM 248 O TYR A 17 7.835 0.690 -3.377 1.00 0.00 O ATOM 249 CB TYR A 17 4.499 0.136 -4.029 1.00 0.00 C ATOM 250 CG TYR A 17 3.404 -0.902 -3.935 1.00 0.00 C ATOM 251 CD1 TYR A 17 3.676 -2.181 -3.425 1.00 0.00 C ATOM 252 CD2 TYR A 17 2.118 -0.582 -4.367 1.00 0.00 C ATOM 253 CE1 TYR A 17 2.656 -3.136 -3.351 1.00 0.00 C ATOM 254 CE2 TYR A 17 1.094 -1.536 -4.292 1.00 0.00 C ATOM 255 CZ TYR A 17 1.363 -2.813 -3.785 1.00 0.00 C ATOM 256 OH TYR A 17 0.356 -3.754 -3.711 1.00 0.00 O ATOM 0 H TYR A 17 4.289 -0.289 -1.559 1.00 0.00 H new ATOM 0 HA TYR A 17 6.171 -1.150 -3.658 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.130 1.104 -3.689 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.811 0.260 -5.066 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.672 -2.428 -3.090 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.910 0.402 -4.760 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.865 -4.121 -2.960 1.00 0.00 H new ATOM 0 HE2 TYR A 17 0.098 -1.286 -4.625 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.474 -3.373 -4.066 1.00 0.00 H new ATOM 266 N ARG A 18 6.272 1.939 -2.473 1.00 0.00 N ATOM 267 CA ARG A 18 7.250 3.037 -2.272 1.00 0.00 C ATOM 268 C ARG A 18 8.465 2.415 -1.589 1.00 0.00 C ATOM 269 O ARG A 18 9.573 2.893 -1.698 1.00 0.00 O ATOM 270 CB ARG A 18 6.645 4.128 -1.385 1.00 0.00 C ATOM 271 CG ARG A 18 7.111 5.498 -1.880 1.00 0.00 C ATOM 272 CD ARG A 18 6.671 6.579 -0.891 1.00 0.00 C ATOM 273 NE ARG A 18 7.847 7.026 -0.094 1.00 0.00 N ATOM 274 CZ ARG A 18 7.867 8.222 0.427 1.00 0.00 C ATOM 275 NH1 ARG A 18 8.084 9.262 -0.332 1.00 0.00 N ATOM 276 NH2 ARG A 18 7.668 8.379 1.707 1.00 0.00 N ATOM 0 H ARG A 18 5.321 2.128 -2.156 1.00 0.00 H new ATOM 0 HA ARG A 18 7.525 3.499 -3.220 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.557 4.071 -1.409 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.949 3.980 -0.349 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.196 5.508 -1.986 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.693 5.701 -2.866 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.238 7.424 -1.427 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.896 6.190 -0.230 1.00 0.00 H new ATOM 0 HE ARG A 18 8.638 6.397 0.045 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.238 9.140 -1.333 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.099 10.197 0.076 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.497 7.567 2.300 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.684 9.314 2.115 1.00 0.00 H new ATOM 290 N TYR A 19 8.241 1.318 -0.903 1.00 0.00 N ATOM 291 CA TYR A 19 9.341 0.595 -0.218 1.00 0.00 C ATOM 292 C TYR A 19 10.374 0.145 -1.256 1.00 0.00 C ATOM 293 O TYR A 19 11.560 0.123 -1.000 1.00 0.00 O ATOM 294 CB TYR A 19 8.758 -0.642 0.467 1.00 0.00 C ATOM 295 CG TYR A 19 8.891 -0.497 1.959 1.00 0.00 C ATOM 296 CD1 TYR A 19 10.066 0.029 2.494 1.00 0.00 C ATOM 297 CD2 TYR A 19 7.848 -0.895 2.802 1.00 0.00 C ATOM 298 CE1 TYR A 19 10.209 0.163 3.879 1.00 0.00 C ATOM 299 CE2 TYR A 19 7.987 -0.763 4.190 1.00 0.00 C ATOM 300 CZ TYR A 19 9.169 -0.234 4.728 1.00 0.00 C ATOM 301 OH TYR A 19 9.307 -0.103 6.096 1.00 0.00 O ATOM 0 H TYR A 19 7.321 0.892 -0.792 1.00 0.00 H new ATOM 0 HA TYR A 19 9.816 1.247 0.515 1.00 0.00 H new ATOM 0 HB2 TYR A 19 7.709 -0.762 0.194 1.00 0.00 H new ATOM 0 HB3 TYR A 19 9.280 -1.538 0.130 1.00 0.00 H new ATOM 0 HD1 TYR A 19 10.868 0.334 1.838 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.939 -1.302 2.385 1.00 0.00 H new ATOM 0 HE1 TYR A 19 11.119 0.572 4.292 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.184 -1.068 4.845 1.00 0.00 H new ATOM 0 HH TYR A 19 8.494 -0.424 6.539 1.00 0.00 H new ATOM 311 N ARG A 20 9.926 -0.225 -2.425 1.00 0.00 N ATOM 312 CA ARG A 20 10.878 -0.681 -3.479 1.00 0.00 C ATOM 313 C ARG A 20 11.720 0.504 -3.952 1.00 0.00 C ATOM 314 O ARG A 20 12.839 0.344 -4.398 1.00 0.00 O ATOM 315 CB ARG A 20 10.096 -1.254 -4.664 1.00 0.00 C ATOM 316 CG ARG A 20 9.138 -2.342 -4.172 1.00 0.00 C ATOM 317 CD ARG A 20 8.862 -3.332 -5.305 1.00 0.00 C ATOM 318 NE ARG A 20 10.056 -4.199 -5.506 1.00 0.00 N ATOM 319 CZ ARG A 20 10.386 -4.590 -6.708 1.00 0.00 C ATOM 320 NH1 ARG A 20 9.467 -5.021 -7.530 1.00 0.00 N ATOM 321 NH2 ARG A 20 11.635 -4.551 -7.086 1.00 0.00 N ATOM 0 H ARG A 20 8.943 -0.231 -2.696 1.00 0.00 H new ATOM 0 HA ARG A 20 11.530 -1.452 -3.068 1.00 0.00 H new ATOM 0 HB2 ARG A 20 9.537 -0.461 -5.161 1.00 0.00 H new ATOM 0 HB3 ARG A 20 10.785 -1.668 -5.401 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.571 -2.863 -3.318 1.00 0.00 H new ATOM 0 HG3 ARG A 20 8.205 -1.893 -3.832 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.992 -3.943 -5.065 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.630 -2.794 -6.224 1.00 0.00 H new ATOM 0 HE ARG A 20 10.617 -4.488 -4.704 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.492 -5.052 -7.233 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.725 -5.326 -8.469 1.00 0.00 H new ATOM 0 HH21 ARG A 20 12.352 -4.215 -6.443 1.00 0.00 H new ATOM 0 HH22 ARG A 20 11.894 -4.856 -8.024 1.00 0.00 H new ATOM 335 N SER A 21 11.191 1.693 -3.860 1.00 0.00 N ATOM 336 CA SER A 21 11.967 2.885 -4.307 1.00 0.00 C ATOM 337 C SER A 21 12.735 3.461 -3.122 1.00 0.00 C ATOM 338 O SER A 21 12.974 4.648 -3.032 1.00 0.00 O ATOM 339 CB SER A 21 11.012 3.943 -4.865 1.00 0.00 C ATOM 340 OG SER A 21 11.745 4.861 -5.666 1.00 0.00 O ATOM 0 H SER A 21 10.259 1.891 -3.496 1.00 0.00 H new ATOM 0 HA SER A 21 12.669 2.590 -5.087 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.231 3.468 -5.458 1.00 0.00 H new ATOM 0 HB3 SER A 21 10.517 4.469 -4.049 1.00 0.00 H new ATOM 0 HG SER A 21 12.508 5.204 -5.155 1.00 0.00 H new ATOM 346 N VAL A 22 13.092 2.623 -2.197 1.00 0.00 N ATOM 347 CA VAL A 22 13.809 3.086 -0.996 1.00 0.00 C ATOM 348 C VAL A 22 14.718 1.962 -0.486 1.00 0.00 C ATOM 349 O VAL A 22 15.841 2.196 -0.085 1.00 0.00 O ATOM 350 CB VAL A 22 12.758 3.453 0.050 1.00 0.00 C ATOM 351 CG1 VAL A 22 11.568 2.504 -0.058 1.00 0.00 C ATOM 352 CG2 VAL A 22 13.342 3.352 1.453 1.00 0.00 C ATOM 0 H VAL A 22 12.912 1.620 -2.228 1.00 0.00 H new ATOM 0 HA VAL A 22 14.433 3.953 -1.213 1.00 0.00 H new ATOM 0 HB VAL A 22 12.436 4.478 -0.133 1.00 0.00 H new ATOM 0 HG11 VAL A 22 10.821 2.770 0.690 1.00 0.00 H new ATOM 0 HG12 VAL A 22 11.129 2.583 -1.053 1.00 0.00 H new ATOM 0 HG13 VAL A 22 11.902 1.480 0.111 1.00 0.00 H new ATOM 0 HG21 VAL A 22 12.579 3.617 2.185 1.00 0.00 H new ATOM 0 HG22 VAL A 22 13.679 2.331 1.634 1.00 0.00 H new ATOM 0 HG23 VAL A 22 14.186 4.035 1.546 1.00 0.00 H new ATOM 362 N ILE A 23 14.249 0.741 -0.506 1.00 0.00 N ATOM 363 CA ILE A 23 15.099 -0.388 -0.031 1.00 0.00 C ATOM 364 C ILE A 23 15.985 -0.861 -1.187 1.00 0.00 C ATOM 365 O ILE A 23 17.195 -0.881 -1.088 1.00 0.00 O ATOM 366 CB ILE A 23 14.227 -1.557 0.442 1.00 0.00 C ATOM 367 CG1 ILE A 23 12.989 -1.040 1.176 1.00 0.00 C ATOM 368 CG2 ILE A 23 15.030 -2.436 1.400 1.00 0.00 C ATOM 369 CD1 ILE A 23 11.870 -2.074 1.049 1.00 0.00 C ATOM 0 H ILE A 23 13.318 0.479 -0.830 1.00 0.00 H new ATOM 0 HA ILE A 23 15.710 -0.045 0.804 1.00 0.00 H new ATOM 0 HB ILE A 23 13.916 -2.131 -0.431 1.00 0.00 H new ATOM 0 HG12 ILE A 23 13.220 -0.862 2.226 1.00 0.00 H new ATOM 0 HG13 ILE A 23 12.671 -0.087 0.754 1.00 0.00 H new ATOM 0 HG21 ILE A 23 14.411 -3.267 1.737 1.00 0.00 H new ATOM 0 HG22 ILE A 23 15.910 -2.824 0.887 1.00 0.00 H new ATOM 0 HG23 ILE A 23 15.343 -1.845 2.261 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.982 -1.715 1.569 1.00 0.00 H new ATOM 0 HD12 ILE A 23 11.636 -2.229 -0.004 1.00 0.00 H new ATOM 0 HD13 ILE A 23 12.193 -3.016 1.491 1.00 0.00 H new ATOM 381 N LYS A 24 15.389 -1.240 -2.287 1.00 0.00 N ATOM 382 CA LYS A 24 16.199 -1.706 -3.448 1.00 0.00 C ATOM 383 C LYS A 24 17.104 -0.566 -3.920 1.00 0.00 C ATOM 384 O LYS A 24 16.746 0.593 -3.843 1.00 0.00 O ATOM 385 CB LYS A 24 15.267 -2.125 -4.588 1.00 0.00 C ATOM 386 CG LYS A 24 16.095 -2.468 -5.829 1.00 0.00 C ATOM 387 CD LYS A 24 15.753 -1.488 -6.954 1.00 0.00 C ATOM 388 CE LYS A 24 15.419 -2.267 -8.229 1.00 0.00 C ATOM 389 NZ LYS A 24 14.749 -1.281 -9.126 1.00 0.00 N ATOM 0 H LYS A 24 14.379 -1.247 -2.430 1.00 0.00 H new ATOM 0 HA LYS A 24 16.809 -2.559 -3.150 1.00 0.00 H new ATOM 0 HB2 LYS A 24 14.672 -2.987 -4.286 1.00 0.00 H new ATOM 0 HB3 LYS A 24 14.569 -1.319 -4.815 1.00 0.00 H new ATOM 0 HG2 LYS A 24 17.159 -2.415 -5.596 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.889 -3.490 -6.147 1.00 0.00 H new ATOM 0 HD2 LYS A 24 14.906 -0.866 -6.663 1.00 0.00 H new ATOM 0 HD3 LYS A 24 16.594 -0.818 -7.135 1.00 0.00 H new ATOM 0 HE2 LYS A 24 16.320 -2.671 -8.691 1.00 0.00 H new ATOM 0 HE3 LYS A 24 14.765 -3.112 -8.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 14.491 -1.745 -10.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.891 -0.919 -8.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 15.397 -0.491 -9.320 1.00 0.00 H new ATOM 403 N ALA A 25 18.272 -0.882 -4.406 1.00 0.00 N ATOM 404 CA ALA A 25 19.191 0.190 -4.879 1.00 0.00 C ATOM 405 C ALA A 25 18.826 0.579 -6.313 1.00 0.00 C ATOM 406 O ALA A 25 18.643 1.761 -6.556 1.00 0.00 O ATOM 407 CB ALA A 25 20.634 -0.321 -4.841 1.00 0.00 C ATOM 408 OXT ALA A 25 18.733 -0.310 -7.142 1.00 0.00 O ATOM 0 H ALA A 25 18.629 -1.833 -4.496 1.00 0.00 H new ATOM 0 HA ALA A 25 19.097 1.061 -4.231 1.00 0.00 H new ATOM 0 HB1 ALA A 25 21.307 0.463 -5.187 1.00 0.00 H new ATOM 0 HB2 ALA A 25 20.895 -0.598 -3.820 1.00 0.00 H new ATOM 0 HB3 ALA A 25 20.729 -1.192 -5.489 1.00 0.00 H new TER 414 ALA A 25