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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -114:sc= -2.59! (180deg=-6.95!) USER MOD Single : A 4 THR OG1 : rot -42:sc= 1.02 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.0595 K(o=-0.059,f=-0.76) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -1.7 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot -58:sc= 0.022 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -20.431 2.539 8.148 1.00 0.00 N ATOM 2 CA MET A 1 -19.706 1.946 6.984 1.00 0.00 C ATOM 3 C MET A 1 -18.195 2.095 7.173 1.00 0.00 C ATOM 4 O MET A 1 -17.525 2.703 6.361 1.00 0.00 O ATOM 5 CB MET A 1 -20.174 2.745 5.767 1.00 0.00 C ATOM 6 CG MET A 1 -19.882 4.230 5.991 1.00 0.00 C ATOM 7 SD MET A 1 -18.969 4.888 4.573 1.00 0.00 S ATOM 8 CE MET A 1 -19.720 6.534 4.565 1.00 0.00 C ATOM 0 H1 MET A 1 -20.922 1.786 8.671 1.00 0.00 H new ATOM 0 H2 MET A 1 -19.750 3.010 8.777 1.00 0.00 H new ATOM 0 H3 MET A 1 -21.126 3.234 7.807 1.00 0.00 H new ATOM 0 HA MET A 1 -19.911 0.881 6.872 1.00 0.00 H new ATOM 0 HB2 MET A 1 -19.664 2.394 4.870 1.00 0.00 H new ATOM 0 HB3 MET A 1 -21.241 2.593 5.607 1.00 0.00 H new ATOM 0 HG2 MET A 1 -20.814 4.779 6.123 1.00 0.00 H new ATOM 0 HG3 MET A 1 -19.302 4.364 6.904 1.00 0.00 H new ATOM 0 HE1 MET A 1 -19.295 7.124 3.753 1.00 0.00 H new ATOM 0 HE2 MET A 1 -20.797 6.442 4.422 1.00 0.00 H new ATOM 0 HE3 MET A 1 -19.521 7.029 5.515 1.00 0.00 H new ATOM 20 N PRO A 2 -17.710 1.530 8.246 1.00 0.00 N ATOM 21 CA PRO A 2 -16.262 1.596 8.555 1.00 0.00 C ATOM 22 C PRO A 2 -15.481 0.555 7.741 1.00 0.00 C ATOM 23 O PRO A 2 -14.332 0.275 8.019 1.00 0.00 O ATOM 24 CB PRO A 2 -16.205 1.269 10.043 1.00 0.00 C ATOM 25 CG PRO A 2 -17.437 0.462 10.324 1.00 0.00 C ATOM 26 CD PRO A 2 -18.460 0.791 9.265 1.00 0.00 C ATOM 0 HA PRO A 2 -15.818 2.561 8.311 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -15.304 0.707 10.287 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -16.186 2.178 10.644 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -17.206 -0.603 10.313 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -17.827 0.693 11.315 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -18.907 -0.113 8.851 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -19.274 1.391 9.672 1.00 0.00 H new ATOM 34 N GLY A 3 -16.092 -0.023 6.742 1.00 0.00 N ATOM 35 CA GLY A 3 -15.379 -1.042 5.921 1.00 0.00 C ATOM 36 C GLY A 3 -14.011 -0.500 5.500 1.00 0.00 C ATOM 37 O GLY A 3 -13.912 0.505 4.826 1.00 0.00 O ATOM 0 H GLY A 3 -17.054 0.167 6.460 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -15.256 -1.962 6.492 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -15.970 -1.291 5.039 1.00 0.00 H new ATOM 41 N THR A 4 -12.955 -1.163 5.888 1.00 0.00 N ATOM 42 CA THR A 4 -11.594 -0.689 5.505 1.00 0.00 C ATOM 43 C THR A 4 -10.968 -1.682 4.526 1.00 0.00 C ATOM 44 O THR A 4 -9.783 -1.943 4.564 1.00 0.00 O ATOM 45 CB THR A 4 -10.716 -0.585 6.753 1.00 0.00 C ATOM 46 OG1 THR A 4 -9.387 -0.262 6.368 1.00 0.00 O ATOM 47 CG2 THR A 4 -10.722 -1.922 7.495 1.00 0.00 C ATOM 0 H THR A 4 -12.976 -2.012 6.453 1.00 0.00 H new ATOM 0 HA THR A 4 -11.671 0.291 5.034 1.00 0.00 H new ATOM 0 HB THR A 4 -11.105 0.194 7.409 1.00 0.00 H new ATOM 0 HG1 THR A 4 -9.142 -0.780 5.573 1.00 0.00 H new ATOM 0 HG21 THR A 4 -10.096 -1.847 8.384 1.00 0.00 H new ATOM 0 HG22 THR A 4 -11.742 -2.171 7.789 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.332 -2.703 6.842 1.00 0.00 H new ATOM 55 N ILE A 5 -11.757 -2.242 3.654 1.00 0.00 N ATOM 56 CA ILE A 5 -11.211 -3.222 2.674 1.00 0.00 C ATOM 57 C ILE A 5 -10.635 -2.474 1.468 1.00 0.00 C ATOM 58 O ILE A 5 -9.946 -3.043 0.645 1.00 0.00 O ATOM 59 CB ILE A 5 -12.331 -4.156 2.212 1.00 0.00 C ATOM 60 CG1 ILE A 5 -13.294 -4.412 3.373 1.00 0.00 C ATOM 61 CG2 ILE A 5 -11.730 -5.485 1.748 1.00 0.00 C ATOM 62 CD1 ILE A 5 -12.504 -4.853 4.608 1.00 0.00 C ATOM 0 H ILE A 5 -12.758 -2.064 3.577 1.00 0.00 H new ATOM 0 HA ILE A 5 -10.422 -3.807 3.145 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.871 -3.693 1.386 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -13.860 -3.508 3.595 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -14.016 -5.181 3.097 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.528 -6.150 1.419 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.044 -5.305 0.921 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -11.189 -5.948 2.574 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -13.192 -5.035 5.434 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -11.958 -5.769 4.382 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.800 -4.070 4.888 1.00 0.00 H new ATOM 74 N LYS A 6 -10.913 -1.203 1.357 1.00 0.00 N ATOM 75 CA LYS A 6 -10.380 -0.420 0.204 1.00 0.00 C ATOM 76 C LYS A 6 -9.386 0.624 0.714 1.00 0.00 C ATOM 77 O LYS A 6 -8.545 1.106 -0.018 1.00 0.00 O ATOM 78 CB LYS A 6 -11.533 0.286 -0.511 1.00 0.00 C ATOM 79 CG LYS A 6 -12.529 -0.751 -1.030 1.00 0.00 C ATOM 80 CD LYS A 6 -13.946 -0.344 -0.622 1.00 0.00 C ATOM 81 CE LYS A 6 -14.212 -0.789 0.818 1.00 0.00 C ATOM 82 NZ LYS A 6 -15.641 -1.206 0.829 1.00 0.00 N ATOM 0 H LYS A 6 -11.486 -0.673 2.014 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.879 -1.094 -0.491 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.032 0.973 0.173 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.150 0.882 -1.339 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -12.459 -0.827 -2.115 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -12.291 -1.735 -0.625 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -14.064 0.736 -0.707 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -14.674 -0.798 -1.294 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -13.558 -1.612 1.105 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -14.031 0.023 1.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -15.902 -1.526 1.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -16.240 -0.400 0.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -15.781 -1.984 0.153 1.00 0.00 H new ATOM 96 N GLU A 7 -9.481 0.982 1.965 1.00 0.00 N ATOM 97 CA GLU A 7 -8.545 2.000 2.522 1.00 0.00 C ATOM 98 C GLU A 7 -7.266 1.312 3.002 1.00 0.00 C ATOM 99 O GLU A 7 -6.277 1.954 3.296 1.00 0.00 O ATOM 100 CB GLU A 7 -9.213 2.711 3.699 1.00 0.00 C ATOM 101 CG GLU A 7 -8.332 3.874 4.159 1.00 0.00 C ATOM 102 CD GLU A 7 -7.698 3.533 5.510 1.00 0.00 C ATOM 103 OE1 GLU A 7 -8.242 2.685 6.199 1.00 0.00 O ATOM 104 OE2 GLU A 7 -6.681 4.124 5.830 1.00 0.00 O ATOM 0 H GLU A 7 -10.166 0.614 2.625 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.296 2.727 1.749 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.196 3.079 3.405 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.368 2.011 4.520 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.555 4.070 3.420 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -8.927 4.783 4.244 1.00 0.00 H new ATOM 111 N ASN A 8 -7.276 0.010 3.082 1.00 0.00 N ATOM 112 CA ASN A 8 -6.061 -0.717 3.542 1.00 0.00 C ATOM 113 C ASN A 8 -5.257 -1.181 2.326 1.00 0.00 C ATOM 114 O ASN A 8 -4.062 -0.976 2.242 1.00 0.00 O ATOM 115 CB ASN A 8 -6.479 -1.933 4.371 1.00 0.00 C ATOM 116 CG ASN A 8 -5.253 -2.516 5.076 1.00 0.00 C ATOM 117 OD1 ASN A 8 -4.409 -3.126 4.448 1.00 0.00 O ATOM 118 ND2 ASN A 8 -5.118 -2.353 6.363 1.00 0.00 N ATOM 0 H ASN A 8 -8.074 -0.581 2.849 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.448 -0.054 4.153 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.231 -1.645 5.105 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.934 -2.686 3.728 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.304 -2.737 6.843 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.826 -1.841 6.889 1.00 0.00 H new ATOM 125 N ILE A 9 -5.905 -1.805 1.382 1.00 0.00 N ATOM 126 CA ILE A 9 -5.180 -2.284 0.171 1.00 0.00 C ATOM 127 C ILE A 9 -4.585 -1.089 -0.575 1.00 0.00 C ATOM 128 O ILE A 9 -3.518 -1.174 -1.149 1.00 0.00 O ATOM 129 CB ILE A 9 -6.155 -3.023 -0.744 1.00 0.00 C ATOM 130 CG1 ILE A 9 -6.753 -4.211 0.010 1.00 0.00 C ATOM 131 CG2 ILE A 9 -5.412 -3.528 -1.983 1.00 0.00 C ATOM 132 CD1 ILE A 9 -5.626 -5.132 0.483 1.00 0.00 C ATOM 0 H ILE A 9 -6.905 -2.004 1.396 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.378 -2.959 0.470 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.952 -2.345 -1.051 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.333 -3.860 0.863 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.438 -4.759 -0.637 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.108 -4.055 -2.635 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.982 -2.682 -2.519 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.616 -4.207 -1.678 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.050 -5.980 1.021 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.065 -5.493 -0.379 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.958 -4.580 1.145 1.00 0.00 H new ATOM 144 N ILE A 10 -5.265 0.025 -0.572 1.00 0.00 N ATOM 145 CA ILE A 10 -4.730 1.218 -1.283 1.00 0.00 C ATOM 146 C ILE A 10 -3.274 1.440 -0.866 1.00 0.00 C ATOM 147 O ILE A 10 -2.446 1.854 -1.652 1.00 0.00 O ATOM 148 CB ILE A 10 -5.578 2.450 -0.930 1.00 0.00 C ATOM 149 CG1 ILE A 10 -5.444 3.492 -2.042 1.00 0.00 C ATOM 150 CG2 ILE A 10 -5.108 3.059 0.395 1.00 0.00 C ATOM 151 CD1 ILE A 10 -6.412 4.645 -1.778 1.00 0.00 C ATOM 0 H ILE A 10 -6.164 0.159 -0.110 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.774 1.058 -2.360 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.620 2.145 -0.829 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.421 3.865 -2.085 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.658 3.037 -3.009 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.718 3.931 0.632 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.207 2.320 1.190 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.064 3.360 0.307 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.317 5.388 -2.570 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.433 4.265 -1.757 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.177 5.105 -0.818 1.00 0.00 H new ATOM 163 N GLY A 11 -2.956 1.159 0.369 1.00 0.00 N ATOM 164 CA GLY A 11 -1.556 1.344 0.841 1.00 0.00 C ATOM 165 C GLY A 11 -0.695 0.200 0.309 1.00 0.00 C ATOM 166 O GLY A 11 0.432 0.396 -0.100 1.00 0.00 O ATOM 0 H GLY A 11 -3.607 0.809 1.072 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.166 2.301 0.495 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.526 1.363 1.930 1.00 0.00 H new ATOM 170 N VAL A 12 -1.220 -0.994 0.304 1.00 0.00 N ATOM 171 CA VAL A 12 -0.434 -2.148 -0.211 1.00 0.00 C ATOM 172 C VAL A 12 0.054 -1.829 -1.623 1.00 0.00 C ATOM 173 O VAL A 12 1.118 -2.249 -2.033 1.00 0.00 O ATOM 174 CB VAL A 12 -1.319 -3.393 -0.247 1.00 0.00 C ATOM 175 CG1 VAL A 12 -0.598 -4.507 -1.007 1.00 0.00 C ATOM 176 CG2 VAL A 12 -1.605 -3.853 1.185 1.00 0.00 C ATOM 0 H VAL A 12 -2.158 -1.219 0.634 1.00 0.00 H new ATOM 0 HA VAL A 12 0.420 -2.332 0.441 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.258 -3.160 -0.749 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.228 -5.396 -1.034 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.391 -4.178 -2.025 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.340 -4.742 -0.504 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.236 -4.741 1.163 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.666 -4.088 1.686 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.117 -3.058 1.727 1.00 0.00 H new ATOM 186 N SER A 13 -0.714 -1.084 -2.368 1.00 0.00 N ATOM 187 CA SER A 13 -0.295 -0.731 -3.753 1.00 0.00 C ATOM 188 C SER A 13 0.375 0.645 -3.741 1.00 0.00 C ATOM 189 O SER A 13 0.891 1.103 -4.741 1.00 0.00 O ATOM 190 CB SER A 13 -1.522 -0.692 -4.664 1.00 0.00 C ATOM 191 OG SER A 13 -1.415 -1.726 -5.634 1.00 0.00 O ATOM 0 H SER A 13 -1.615 -0.704 -2.077 1.00 0.00 H new ATOM 0 HA SER A 13 0.407 -1.478 -4.124 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.431 -0.821 -4.076 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.595 0.278 -5.155 1.00 0.00 H new ATOM 0 HG SER A 13 -2.200 -1.707 -6.220 1.00 0.00 H new ATOM 197 N TYR A 14 0.374 1.308 -2.615 1.00 0.00 N ATOM 198 CA TYR A 14 1.011 2.650 -2.539 1.00 0.00 C ATOM 199 C TYR A 14 2.266 2.568 -1.666 1.00 0.00 C ATOM 200 O TYR A 14 3.353 2.907 -2.090 1.00 0.00 O ATOM 201 CB TYR A 14 0.026 3.648 -1.930 1.00 0.00 C ATOM 202 CG TYR A 14 -0.629 4.441 -3.035 1.00 0.00 C ATOM 203 CD1 TYR A 14 0.156 5.195 -3.915 1.00 0.00 C ATOM 204 CD2 TYR A 14 -2.022 4.424 -3.180 1.00 0.00 C ATOM 205 CE1 TYR A 14 -0.451 5.930 -4.940 1.00 0.00 C ATOM 206 CE2 TYR A 14 -2.628 5.159 -4.204 1.00 0.00 C ATOM 207 CZ TYR A 14 -1.843 5.913 -5.085 1.00 0.00 C ATOM 208 OH TYR A 14 -2.440 6.638 -6.096 1.00 0.00 O ATOM 0 H TYR A 14 -0.042 0.976 -1.745 1.00 0.00 H new ATOM 0 HA TYR A 14 1.287 2.981 -3.540 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.730 3.121 -1.348 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.546 4.318 -1.245 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.230 5.210 -3.803 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.628 3.843 -2.501 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.155 6.511 -5.619 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.702 5.145 -4.315 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.412 6.516 -6.056 1.00 0.00 H new ATOM 218 N ASP A 15 2.129 2.117 -0.450 1.00 0.00 N ATOM 219 CA ASP A 15 3.319 2.013 0.441 1.00 0.00 C ATOM 220 C ASP A 15 4.360 1.104 -0.215 1.00 0.00 C ATOM 221 O ASP A 15 5.533 1.420 -0.264 1.00 0.00 O ATOM 222 CB ASP A 15 2.901 1.417 1.788 1.00 0.00 C ATOM 223 CG ASP A 15 3.929 1.795 2.857 1.00 0.00 C ATOM 224 OD1 ASP A 15 4.228 2.971 2.973 1.00 0.00 O ATOM 225 OD2 ASP A 15 4.400 0.901 3.541 1.00 0.00 O ATOM 0 H ASP A 15 1.247 1.817 -0.035 1.00 0.00 H new ATOM 0 HA ASP A 15 3.743 3.004 0.600 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.915 1.786 2.070 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.825 0.333 1.709 1.00 0.00 H new ATOM 230 N GLU A 16 3.940 -0.023 -0.723 1.00 0.00 N ATOM 231 CA GLU A 16 4.902 -0.950 -1.380 1.00 0.00 C ATOM 232 C GLU A 16 5.622 -0.212 -2.506 1.00 0.00 C ATOM 233 O GLU A 16 6.832 -0.247 -2.613 1.00 0.00 O ATOM 234 CB GLU A 16 4.147 -2.148 -1.958 1.00 0.00 C ATOM 235 CG GLU A 16 4.908 -3.435 -1.639 1.00 0.00 C ATOM 236 CD GLU A 16 4.738 -3.772 -0.157 1.00 0.00 C ATOM 237 OE1 GLU A 16 3.642 -4.148 0.221 1.00 0.00 O ATOM 238 OE2 GLU A 16 5.707 -3.647 0.574 1.00 0.00 O ATOM 0 H GLU A 16 2.971 -0.341 -0.711 1.00 0.00 H new ATOM 0 HA GLU A 16 5.628 -1.301 -0.647 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.142 -2.194 -1.539 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.038 -2.036 -3.037 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.534 -4.253 -2.254 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.965 -3.314 -1.877 1.00 0.00 H new ATOM 245 N TYR A 17 4.888 0.468 -3.343 1.00 0.00 N ATOM 246 CA TYR A 17 5.531 1.219 -4.453 1.00 0.00 C ATOM 247 C TYR A 17 6.564 2.167 -3.846 1.00 0.00 C ATOM 248 O TYR A 17 7.731 2.142 -4.181 1.00 0.00 O ATOM 249 CB TYR A 17 4.446 2.001 -5.223 1.00 0.00 C ATOM 250 CG TYR A 17 4.656 3.501 -5.106 1.00 0.00 C ATOM 251 CD1 TYR A 17 5.764 4.099 -5.718 1.00 0.00 C ATOM 252 CD2 TYR A 17 3.744 4.284 -4.388 1.00 0.00 C ATOM 253 CE1 TYR A 17 5.959 5.481 -5.614 1.00 0.00 C ATOM 254 CE2 TYR A 17 3.941 5.667 -4.283 1.00 0.00 C ATOM 255 CZ TYR A 17 5.047 6.266 -4.898 1.00 0.00 C ATOM 256 OH TYR A 17 5.239 7.630 -4.797 1.00 0.00 O ATOM 0 H TYR A 17 3.871 0.535 -3.305 1.00 0.00 H new ATOM 0 HA TYR A 17 6.028 0.546 -5.151 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.462 1.711 -6.273 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.462 1.738 -4.835 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.468 3.494 -6.270 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.890 3.822 -3.916 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.814 5.942 -6.086 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.239 6.271 -3.727 1.00 0.00 H new ATOM 0 HH TYR A 17 4.515 8.024 -4.267 1.00 0.00 H new ATOM 266 N ARG A 18 6.125 2.995 -2.943 1.00 0.00 N ATOM 267 CA ARG A 18 7.055 3.952 -2.286 1.00 0.00 C ATOM 268 C ARG A 18 8.165 3.168 -1.593 1.00 0.00 C ATOM 269 O ARG A 18 9.172 3.717 -1.201 1.00 0.00 O ATOM 270 CB ARG A 18 6.288 4.765 -1.242 1.00 0.00 C ATOM 271 CG ARG A 18 7.018 6.083 -0.983 1.00 0.00 C ATOM 272 CD ARG A 18 6.000 7.180 -0.672 1.00 0.00 C ATOM 273 NE ARG A 18 5.853 8.074 -1.856 1.00 0.00 N ATOM 274 CZ ARG A 18 6.914 8.518 -2.474 1.00 0.00 C ATOM 275 NH1 ARG A 18 7.478 9.628 -2.085 1.00 0.00 N ATOM 276 NH2 ARG A 18 7.407 7.853 -3.484 1.00 0.00 N ATOM 0 H ARG A 18 5.156 3.051 -2.630 1.00 0.00 H new ATOM 0 HA ARG A 18 7.483 4.623 -3.031 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.274 4.961 -1.592 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.201 4.197 -0.316 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.711 5.969 -0.149 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.611 6.360 -1.855 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.038 6.736 -0.417 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.325 7.757 0.194 1.00 0.00 H new ATOM 0 HE ARG A 18 4.924 8.339 -2.183 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.090 10.149 -1.298 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.307 9.975 -2.567 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.963 6.987 -3.790 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.236 8.200 -3.967 1.00 0.00 H new ATOM 290 N TYR A 19 7.971 1.889 -1.419 1.00 0.00 N ATOM 291 CA TYR A 19 8.986 1.056 -0.734 1.00 0.00 C ATOM 292 C TYR A 19 9.784 0.237 -1.757 1.00 0.00 C ATOM 293 O TYR A 19 10.828 -0.304 -1.453 1.00 0.00 O ATOM 294 CB TYR A 19 8.246 0.105 0.197 1.00 0.00 C ATOM 295 CG TYR A 19 8.169 0.714 1.570 1.00 0.00 C ATOM 296 CD1 TYR A 19 7.705 2.026 1.730 1.00 0.00 C ATOM 297 CD2 TYR A 19 8.565 -0.031 2.681 1.00 0.00 C ATOM 298 CE1 TYR A 19 7.638 2.590 3.010 1.00 0.00 C ATOM 299 CE2 TYR A 19 8.499 0.531 3.961 1.00 0.00 C ATOM 300 CZ TYR A 19 8.036 1.842 4.126 1.00 0.00 C ATOM 301 OH TYR A 19 7.972 2.398 5.386 1.00 0.00 O ATOM 0 H TYR A 19 7.140 1.384 -1.728 1.00 0.00 H new ATOM 0 HA TYR A 19 9.680 1.691 -0.182 1.00 0.00 H new ATOM 0 HB2 TYR A 19 7.243 -0.089 -0.184 1.00 0.00 H new ATOM 0 HB3 TYR A 19 8.762 -0.854 0.240 1.00 0.00 H new ATOM 0 HD1 TYR A 19 7.400 2.601 0.868 1.00 0.00 H new ATOM 0 HD2 TYR A 19 8.923 -1.042 2.553 1.00 0.00 H new ATOM 0 HE1 TYR A 19 7.280 3.601 3.137 1.00 0.00 H new ATOM 0 HE2 TYR A 19 8.805 -0.046 4.821 1.00 0.00 H new ATOM 0 HH TYR A 19 8.283 1.746 6.048 1.00 0.00 H new ATOM 311 N ARG A 20 9.287 0.120 -2.959 1.00 0.00 N ATOM 312 CA ARG A 20 9.999 -0.689 -3.994 1.00 0.00 C ATOM 313 C ARG A 20 11.285 0.012 -4.451 1.00 0.00 C ATOM 314 O ARG A 20 12.175 -0.613 -4.992 1.00 0.00 O ATOM 315 CB ARG A 20 9.079 -0.889 -5.202 1.00 0.00 C ATOM 316 CG ARG A 20 8.796 -2.382 -5.393 1.00 0.00 C ATOM 317 CD ARG A 20 9.195 -2.800 -6.809 1.00 0.00 C ATOM 318 NE ARG A 20 10.511 -3.500 -6.768 1.00 0.00 N ATOM 319 CZ ARG A 20 11.441 -3.196 -7.633 1.00 0.00 C ATOM 320 NH1 ARG A 20 11.676 -1.947 -7.926 1.00 0.00 N ATOM 321 NH2 ARG A 20 12.137 -4.142 -8.202 1.00 0.00 N ATOM 0 H ARG A 20 8.416 0.550 -3.271 1.00 0.00 H new ATOM 0 HA ARG A 20 10.264 -1.652 -3.557 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.145 -0.348 -5.053 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.545 -0.480 -6.098 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.353 -2.965 -4.660 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.738 -2.587 -5.226 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.435 -3.456 -7.234 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.257 -1.924 -7.455 1.00 0.00 H new ATOM 0 HE ARG A 20 10.685 -4.217 -6.064 1.00 0.00 H new ATOM 0 HH11 ARG A 20 11.133 -1.208 -7.480 1.00 0.00 H new ATOM 0 HH12 ARG A 20 12.402 -1.710 -8.602 1.00 0.00 H new ATOM 0 HH21 ARG A 20 11.955 -5.119 -7.971 1.00 0.00 H new ATOM 0 HH22 ARG A 20 12.863 -3.905 -8.878 1.00 0.00 H new ATOM 335 N SER A 21 11.394 1.299 -4.262 1.00 0.00 N ATOM 336 CA SER A 21 12.625 2.007 -4.715 1.00 0.00 C ATOM 337 C SER A 21 13.287 2.723 -3.537 1.00 0.00 C ATOM 338 O SER A 21 13.717 3.853 -3.650 1.00 0.00 O ATOM 339 CB SER A 21 12.241 3.033 -5.777 1.00 0.00 C ATOM 340 OG SER A 21 13.392 3.380 -6.536 1.00 0.00 O ATOM 0 H SER A 21 10.690 1.887 -3.817 1.00 0.00 H new ATOM 0 HA SER A 21 13.327 1.282 -5.127 1.00 0.00 H new ATOM 0 HB2 SER A 21 11.470 2.625 -6.431 1.00 0.00 H new ATOM 0 HB3 SER A 21 11.821 3.922 -5.305 1.00 0.00 H new ATOM 0 HG SER A 21 14.083 3.735 -5.939 1.00 0.00 H new ATOM 346 N VAL A 22 13.347 2.090 -2.401 1.00 0.00 N ATOM 347 CA VAL A 22 13.946 2.746 -1.222 1.00 0.00 C ATOM 348 C VAL A 22 14.463 1.690 -0.233 1.00 0.00 C ATOM 349 O VAL A 22 15.484 1.872 0.402 1.00 0.00 O ATOM 350 CB VAL A 22 12.849 3.585 -0.577 1.00 0.00 C ATOM 351 CG1 VAL A 22 11.513 2.867 -0.727 1.00 0.00 C ATOM 352 CG2 VAL A 22 13.136 3.799 0.906 1.00 0.00 C ATOM 0 H VAL A 22 13.004 1.142 -2.243 1.00 0.00 H new ATOM 0 HA VAL A 22 14.792 3.370 -1.510 1.00 0.00 H new ATOM 0 HB VAL A 22 12.815 4.555 -1.073 1.00 0.00 H new ATOM 0 HG11 VAL A 22 10.726 3.464 -0.267 1.00 0.00 H new ATOM 0 HG12 VAL A 22 11.292 2.728 -1.785 1.00 0.00 H new ATOM 0 HG13 VAL A 22 11.565 1.895 -0.236 1.00 0.00 H new ATOM 0 HG21 VAL A 22 12.341 4.400 1.347 1.00 0.00 H new ATOM 0 HG22 VAL A 22 13.184 2.834 1.410 1.00 0.00 H new ATOM 0 HG23 VAL A 22 14.089 4.316 1.021 1.00 0.00 H new ATOM 362 N ILE A 23 13.763 0.599 -0.084 1.00 0.00 N ATOM 363 CA ILE A 23 14.213 -0.447 0.875 1.00 0.00 C ATOM 364 C ILE A 23 15.456 -1.149 0.327 1.00 0.00 C ATOM 365 O ILE A 23 16.506 -1.134 0.936 1.00 0.00 O ATOM 366 CB ILE A 23 13.093 -1.468 1.078 1.00 0.00 C ATOM 367 CG1 ILE A 23 11.780 -0.735 1.366 1.00 0.00 C ATOM 368 CG2 ILE A 23 13.434 -2.374 2.260 1.00 0.00 C ATOM 369 CD1 ILE A 23 11.825 -0.135 2.773 1.00 0.00 C ATOM 0 H ILE A 23 12.900 0.388 -0.585 1.00 0.00 H new ATOM 0 HA ILE A 23 14.457 0.019 1.830 1.00 0.00 H new ATOM 0 HB ILE A 23 12.986 -2.070 0.176 1.00 0.00 H new ATOM 0 HG12 ILE A 23 11.622 0.052 0.629 1.00 0.00 H new ATOM 0 HG13 ILE A 23 10.940 -1.425 1.281 1.00 0.00 H new ATOM 0 HG21 ILE A 23 12.635 -3.101 2.403 1.00 0.00 H new ATOM 0 HG22 ILE A 23 14.369 -2.897 2.060 1.00 0.00 H new ATOM 0 HG23 ILE A 23 13.542 -1.771 3.161 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.890 0.386 2.976 1.00 0.00 H new ATOM 0 HD12 ILE A 23 11.963 -0.932 3.504 1.00 0.00 H new ATOM 0 HD13 ILE A 23 12.655 0.568 2.842 1.00 0.00 H new ATOM 381 N LYS A 24 15.346 -1.763 -0.818 1.00 0.00 N ATOM 382 CA LYS A 24 16.526 -2.465 -1.398 1.00 0.00 C ATOM 383 C LYS A 24 16.154 -3.050 -2.763 1.00 0.00 C ATOM 384 O LYS A 24 16.558 -2.550 -3.793 1.00 0.00 O ATOM 385 CB LYS A 24 16.959 -3.590 -0.456 1.00 0.00 C ATOM 386 CG LYS A 24 18.279 -3.211 0.218 1.00 0.00 C ATOM 387 CD LYS A 24 19.317 -4.306 -0.036 1.00 0.00 C ATOM 388 CE LYS A 24 20.141 -4.535 1.234 1.00 0.00 C ATOM 389 NZ LYS A 24 21.504 -4.893 0.750 1.00 0.00 N ATOM 0 H LYS A 24 14.493 -1.809 -1.376 1.00 0.00 H new ATOM 0 HA LYS A 24 17.347 -1.759 -1.522 1.00 0.00 H new ATOM 0 HB2 LYS A 24 16.191 -3.764 0.297 1.00 0.00 H new ATOM 0 HB3 LYS A 24 17.076 -4.520 -1.012 1.00 0.00 H new ATOM 0 HG2 LYS A 24 18.638 -2.258 -0.172 1.00 0.00 H new ATOM 0 HG3 LYS A 24 18.128 -3.081 1.290 1.00 0.00 H new ATOM 0 HD2 LYS A 24 18.821 -5.230 -0.332 1.00 0.00 H new ATOM 0 HD3 LYS A 24 19.971 -4.018 -0.859 1.00 0.00 H new ATOM 0 HE2 LYS A 24 20.165 -3.640 1.855 1.00 0.00 H new ATOM 0 HE3 LYS A 24 19.716 -5.334 1.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 22.127 -5.065 1.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.451 -5.753 0.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 21.886 -4.111 0.180 1.00 0.00 H new ATOM 403 N ALA A 25 15.386 -4.106 -2.778 1.00 0.00 N ATOM 404 CA ALA A 25 14.990 -4.719 -4.077 1.00 0.00 C ATOM 405 C ALA A 25 13.721 -5.552 -3.880 1.00 0.00 C ATOM 406 O ALA A 25 13.555 -6.097 -2.802 1.00 0.00 O ATOM 407 CB ALA A 25 16.117 -5.622 -4.581 1.00 0.00 C ATOM 408 OXT ALA A 25 12.937 -5.629 -4.812 1.00 0.00 O ATOM 0 H ALA A 25 15.017 -4.570 -1.948 1.00 0.00 H new ATOM 0 HA ALA A 25 14.801 -3.932 -4.807 1.00 0.00 H new ATOM 0 HB1 ALA A 25 15.827 -6.070 -5.531 1.00 0.00 H new ATOM 0 HB2 ALA A 25 17.022 -5.031 -4.720 1.00 0.00 H new ATOM 0 HB3 ALA A 25 16.306 -6.409 -3.851 1.00 0.00 H new TER 414 ALA A 25