USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=8 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+ -148:sc= -0.523 (180deg=-2.22) USER MOD Single : A 4 THR OG1 : rot -45:sc= 0.383 USER MOD Single : A 6 LYS NZ :NH3+ -151:sc= -0.0122 (180deg=-0.301) USER MOD Single : A 8 ASN : amide:sc= -0.191 X(o=-0.19,f=-0.00033) 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= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -17.013 7.766 2.068 1.00 0.00 N ATOM 2 CA MET A 1 -16.303 6.455 2.005 1.00 0.00 C ATOM 3 C MET A 1 -16.283 5.795 3.385 1.00 0.00 C ATOM 4 O MET A 1 -15.265 5.769 4.047 1.00 0.00 O ATOM 5 CB MET A 1 -14.882 6.790 1.553 1.00 0.00 C ATOM 6 CG MET A 1 -14.937 7.714 0.335 1.00 0.00 C ATOM 7 SD MET A 1 -13.379 7.600 -0.581 1.00 0.00 S ATOM 8 CE MET A 1 -13.492 9.202 -1.414 1.00 0.00 C ATOM 0 H1 MET A 1 -17.493 7.945 1.163 1.00 0.00 H new ATOM 0 H2 MET A 1 -17.716 7.743 2.834 1.00 0.00 H new ATOM 0 H3 MET A 1 -16.326 8.525 2.252 1.00 0.00 H new ATOM 0 HA MET A 1 -16.792 5.757 1.326 1.00 0.00 H new ATOM 0 HB2 MET A 1 -14.336 7.272 2.364 1.00 0.00 H new ATOM 0 HB3 MET A 1 -14.343 5.876 1.305 1.00 0.00 H new ATOM 0 HG2 MET A 1 -15.771 7.435 -0.309 1.00 0.00 H new ATOM 0 HG3 MET A 1 -15.110 8.742 0.653 1.00 0.00 H new ATOM 0 HE1 MET A 1 -12.616 9.346 -2.046 1.00 0.00 H new ATOM 0 HE2 MET A 1 -14.392 9.230 -2.029 1.00 0.00 H new ATOM 0 HE3 MET A 1 -13.536 9.997 -0.669 1.00 0.00 H new ATOM 20 N PRO A 2 -17.418 5.280 3.772 1.00 0.00 N ATOM 21 CA PRO A 2 -17.541 4.607 5.089 1.00 0.00 C ATOM 22 C PRO A 2 -16.874 3.228 5.050 1.00 0.00 C ATOM 23 O PRO A 2 -16.879 2.499 6.022 1.00 0.00 O ATOM 24 CB PRO A 2 -19.049 4.474 5.281 1.00 0.00 C ATOM 25 CG PRO A 2 -19.621 4.484 3.898 1.00 0.00 C ATOM 26 CD PRO A 2 -18.681 5.279 3.029 1.00 0.00 C ATOM 0 HA PRO A 2 -17.058 5.155 5.898 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -19.300 3.551 5.805 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -19.444 5.296 5.877 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -19.727 3.468 3.519 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -20.615 4.930 3.897 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -18.565 4.822 2.046 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -19.049 6.292 2.868 1.00 0.00 H new ATOM 34 N GLY A 3 -16.303 2.866 3.934 1.00 0.00 N ATOM 35 CA GLY A 3 -15.639 1.536 3.833 1.00 0.00 C ATOM 36 C GLY A 3 -14.191 1.645 4.312 1.00 0.00 C ATOM 37 O GLY A 3 -13.464 2.537 3.923 1.00 0.00 O ATOM 0 H GLY A 3 -16.268 3.434 3.088 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -16.177 0.804 4.435 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -15.666 1.183 2.802 1.00 0.00 H new ATOM 41 N THR A 4 -13.767 0.745 5.157 1.00 0.00 N ATOM 42 CA THR A 4 -12.366 0.798 5.661 1.00 0.00 C ATOM 43 C THR A 4 -11.684 -0.549 5.416 1.00 0.00 C ATOM 44 O THR A 4 -10.641 -0.838 5.969 1.00 0.00 O ATOM 45 CB THR A 4 -12.376 1.101 7.161 1.00 0.00 C ATOM 46 OG1 THR A 4 -11.060 1.433 7.582 1.00 0.00 O ATOM 47 CG2 THR A 4 -12.865 -0.128 7.930 1.00 0.00 C ATOM 0 H THR A 4 -14.330 -0.024 5.520 1.00 0.00 H new ATOM 0 HA THR A 4 -11.820 1.581 5.136 1.00 0.00 H new ATOM 0 HB THR A 4 -13.045 1.939 7.359 1.00 0.00 H new ATOM 0 HG1 THR A 4 -10.423 0.794 7.200 1.00 0.00 H new ATOM 0 HG21 THR A 4 -12.871 0.090 8.998 1.00 0.00 H new ATOM 0 HG22 THR A 4 -13.874 -0.383 7.606 1.00 0.00 H new ATOM 0 HG23 THR A 4 -12.198 -0.968 7.735 1.00 0.00 H new ATOM 55 N ILE A 5 -12.265 -1.379 4.594 1.00 0.00 N ATOM 56 CA ILE A 5 -11.648 -2.706 4.317 1.00 0.00 C ATOM 57 C ILE A 5 -10.566 -2.549 3.247 1.00 0.00 C ATOM 58 O ILE A 5 -9.600 -3.286 3.214 1.00 0.00 O ATOM 59 CB ILE A 5 -12.722 -3.675 3.821 1.00 0.00 C ATOM 60 CG1 ILE A 5 -13.986 -3.513 4.669 1.00 0.00 C ATOM 61 CG2 ILE A 5 -12.212 -5.113 3.942 1.00 0.00 C ATOM 62 CD1 ILE A 5 -15.102 -4.383 4.090 1.00 0.00 C ATOM 0 H ILE A 5 -13.140 -1.195 4.103 1.00 0.00 H new ATOM 0 HA ILE A 5 -11.202 -3.099 5.231 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.951 -3.457 2.778 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -13.784 -3.801 5.701 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -14.295 -2.468 4.684 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.979 -5.802 3.588 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.312 -5.232 3.339 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -11.982 -5.331 4.985 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -16.003 -4.268 4.693 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -15.310 -4.074 3.065 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -14.790 -5.427 4.098 1.00 0.00 H new ATOM 74 N LYS A 6 -10.717 -1.591 2.373 1.00 0.00 N ATOM 75 CA LYS A 6 -9.697 -1.386 1.307 1.00 0.00 C ATOM 76 C LYS A 6 -8.542 -0.549 1.862 1.00 0.00 C ATOM 77 O LYS A 6 -7.384 -0.855 1.651 1.00 0.00 O ATOM 78 CB LYS A 6 -10.332 -0.654 0.123 1.00 0.00 C ATOM 79 CG LYS A 6 -11.741 -1.198 -0.121 1.00 0.00 C ATOM 80 CD LYS A 6 -11.979 -1.338 -1.625 1.00 0.00 C ATOM 81 CE LYS A 6 -12.726 -2.645 -1.902 1.00 0.00 C ATOM 82 NZ LYS A 6 -11.703 -3.713 -1.736 1.00 0.00 N ATOM 0 H LYS A 6 -11.503 -0.942 2.352 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.321 -2.354 0.975 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -10.374 0.416 0.325 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -9.721 -0.786 -0.770 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.859 -2.165 0.368 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -12.482 -0.528 0.315 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.557 -0.491 -1.993 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.028 -1.330 -2.157 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -13.555 -2.781 -1.208 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -13.147 -2.654 -2.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.943 -4.522 -2.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.769 -3.343 -2.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.681 -4.021 -0.743 1.00 0.00 H new ATOM 96 N GLU A 7 -8.846 0.503 2.571 1.00 0.00 N ATOM 97 CA GLU A 7 -7.765 1.357 3.141 1.00 0.00 C ATOM 98 C GLU A 7 -6.776 0.483 3.914 1.00 0.00 C ATOM 99 O GLU A 7 -5.648 0.866 4.149 1.00 0.00 O ATOM 100 CB GLU A 7 -8.378 2.391 4.089 1.00 0.00 C ATOM 101 CG GLU A 7 -7.450 3.604 4.192 1.00 0.00 C ATOM 102 CD GLU A 7 -7.564 4.216 5.589 1.00 0.00 C ATOM 103 OE1 GLU A 7 -8.389 3.748 6.356 1.00 0.00 O ATOM 104 OE2 GLU A 7 -6.823 5.146 5.869 1.00 0.00 O ATOM 0 H GLU A 7 -9.796 0.809 2.781 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.243 1.868 2.332 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -9.357 2.699 3.723 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -8.530 1.951 5.075 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -6.420 3.305 3.997 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -7.715 4.344 3.437 1.00 0.00 H new ATOM 111 N ASN A 8 -7.189 -0.690 4.313 1.00 0.00 N ATOM 112 CA ASN A 8 -6.271 -1.584 5.073 1.00 0.00 C ATOM 113 C ASN A 8 -5.452 -2.427 4.092 1.00 0.00 C ATOM 114 O ASN A 8 -4.263 -2.611 4.263 1.00 0.00 O ATOM 115 CB ASN A 8 -7.091 -2.504 5.980 1.00 0.00 C ATOM 116 CG ASN A 8 -6.160 -3.234 6.950 1.00 0.00 C ATOM 117 OD1 ASN A 8 -6.202 -4.443 7.057 1.00 0.00 O ATOM 118 ND2 ASN A 8 -5.314 -2.545 7.667 1.00 0.00 N ATOM 0 H ASN A 8 -8.122 -1.067 4.145 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.597 -0.982 5.682 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.827 -1.922 6.535 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.644 -3.226 5.378 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.689 -3.022 8.317 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.278 -1.530 7.578 1.00 0.00 H new ATOM 125 N ILE A 9 -6.076 -2.941 3.068 1.00 0.00 N ATOM 126 CA ILE A 9 -5.326 -3.771 2.084 1.00 0.00 C ATOM 127 C ILE A 9 -4.531 -2.860 1.146 1.00 0.00 C ATOM 128 O ILE A 9 -3.414 -3.160 0.776 1.00 0.00 O ATOM 129 CB ILE A 9 -6.304 -4.612 1.266 1.00 0.00 C ATOM 130 CG1 ILE A 9 -7.325 -5.266 2.201 1.00 0.00 C ATOM 131 CG2 ILE A 9 -5.534 -5.699 0.513 1.00 0.00 C ATOM 132 CD1 ILE A 9 -6.592 -6.002 3.325 1.00 0.00 C ATOM 0 H ILE A 9 -7.070 -2.823 2.871 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.642 -4.430 2.619 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.824 -3.972 0.553 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.987 -4.509 2.620 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.950 -5.963 1.643 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.231 -6.300 -0.071 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.808 -5.235 -0.154 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.014 -6.338 1.227 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -7.319 -6.467 3.990 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.948 -6.770 2.897 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.986 -5.293 3.889 1.00 0.00 H new ATOM 144 N ILE A 10 -5.095 -1.747 0.757 1.00 0.00 N ATOM 145 CA ILE A 10 -4.363 -0.825 -0.155 1.00 0.00 C ATOM 146 C ILE A 10 -3.000 -0.492 0.461 1.00 0.00 C ATOM 147 O ILE A 10 -1.993 -0.459 -0.218 1.00 0.00 O ATOM 148 CB ILE A 10 -5.185 0.457 -0.354 1.00 0.00 C ATOM 149 CG1 ILE A 10 -6.242 0.214 -1.435 1.00 0.00 C ATOM 150 CG2 ILE A 10 -4.275 1.608 -0.796 1.00 0.00 C ATOM 151 CD1 ILE A 10 -7.637 0.337 -0.822 1.00 0.00 C ATOM 0 H ILE A 10 -6.028 -1.439 1.031 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.213 -1.299 -1.125 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.663 0.721 0.589 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.123 0.936 -2.243 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.111 -0.777 -1.871 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.871 2.511 -0.933 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.517 1.786 -0.033 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.789 1.347 -1.736 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.389 0.164 -1.592 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.752 -0.402 -0.029 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.765 1.337 -0.407 1.00 0.00 H new ATOM 163 N GLY A 11 -2.961 -0.248 1.742 1.00 0.00 N ATOM 164 CA GLY A 11 -1.663 0.078 2.398 1.00 0.00 C ATOM 165 C GLY A 11 -0.687 -1.080 2.190 1.00 0.00 C ATOM 166 O GLY A 11 0.499 -0.883 2.013 1.00 0.00 O ATOM 0 H GLY A 11 -3.771 -0.260 2.362 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.251 0.996 1.979 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.815 0.254 3.463 1.00 0.00 H new ATOM 170 N VAL A 12 -1.178 -2.290 2.209 1.00 0.00 N ATOM 171 CA VAL A 12 -0.282 -3.465 2.012 1.00 0.00 C ATOM 172 C VAL A 12 0.426 -3.345 0.656 1.00 0.00 C ATOM 173 O VAL A 12 1.606 -3.609 0.538 1.00 0.00 O ATOM 174 CB VAL A 12 -1.119 -4.747 2.051 1.00 0.00 C ATOM 175 CG1 VAL A 12 -0.318 -5.913 1.466 1.00 0.00 C ATOM 176 CG2 VAL A 12 -1.488 -5.067 3.501 1.00 0.00 C ATOM 0 H VAL A 12 -2.162 -2.515 2.353 1.00 0.00 H new ATOM 0 HA VAL A 12 0.466 -3.497 2.804 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.024 -4.601 1.461 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.921 -6.821 1.498 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.052 -5.690 0.433 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.590 -6.060 2.051 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.084 -5.979 3.532 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.579 -5.208 4.085 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.065 -4.242 3.920 1.00 0.00 H new ATOM 186 N SER A 13 -0.284 -2.949 -0.367 1.00 0.00 N ATOM 187 CA SER A 13 0.354 -2.815 -1.709 1.00 0.00 C ATOM 188 C SER A 13 1.017 -1.441 -1.825 1.00 0.00 C ATOM 189 O SER A 13 1.878 -1.225 -2.655 1.00 0.00 O ATOM 190 CB SER A 13 -0.710 -2.960 -2.798 1.00 0.00 C ATOM 191 OG SER A 13 -0.072 -3.159 -4.053 1.00 0.00 O ATOM 0 H SER A 13 -1.276 -2.713 -0.332 1.00 0.00 H new ATOM 0 HA SER A 13 1.107 -3.594 -1.831 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.366 -3.801 -2.573 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.336 -2.068 -2.832 1.00 0.00 H new ATOM 0 HG SER A 13 -0.751 -3.254 -4.754 1.00 0.00 H new ATOM 197 N TYR A 14 0.625 -0.511 -0.998 1.00 0.00 N ATOM 198 CA TYR A 14 1.233 0.849 -1.058 1.00 0.00 C ATOM 199 C TYR A 14 2.607 0.821 -0.383 1.00 0.00 C ATOM 200 O TYR A 14 3.449 1.660 -0.632 1.00 0.00 O ATOM 201 CB TYR A 14 0.325 1.844 -0.331 1.00 0.00 C ATOM 202 CG TYR A 14 -0.487 2.615 -1.344 1.00 0.00 C ATOM 203 CD1 TYR A 14 -1.072 1.948 -2.427 1.00 0.00 C ATOM 204 CD2 TYR A 14 -0.657 3.998 -1.200 1.00 0.00 C ATOM 205 CE1 TYR A 14 -1.826 2.661 -3.365 1.00 0.00 C ATOM 206 CE2 TYR A 14 -1.412 4.712 -2.140 1.00 0.00 C ATOM 207 CZ TYR A 14 -1.996 4.043 -3.222 1.00 0.00 C ATOM 208 OH TYR A 14 -2.739 4.748 -4.148 1.00 0.00 O ATOM 0 H TYR A 14 -0.091 -0.634 -0.282 1.00 0.00 H new ATOM 0 HA TYR A 14 1.346 1.154 -2.098 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.337 1.315 0.355 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.924 2.529 0.269 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.941 0.882 -2.538 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.206 4.514 -0.365 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.277 2.145 -4.200 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.543 5.778 -2.030 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.758 5.696 -3.899 1.00 0.00 H new ATOM 218 N ASP A 15 2.838 -0.140 0.471 1.00 0.00 N ATOM 219 CA ASP A 15 4.156 -0.225 1.161 1.00 0.00 C ATOM 220 C ASP A 15 5.215 -0.727 0.176 1.00 0.00 C ATOM 221 O ASP A 15 6.228 -0.091 -0.038 1.00 0.00 O ATOM 222 CB ASP A 15 4.056 -1.200 2.336 1.00 0.00 C ATOM 223 CG ASP A 15 3.020 -0.691 3.340 1.00 0.00 C ATOM 224 OD1 ASP A 15 2.771 0.502 3.351 1.00 0.00 O ATOM 225 OD2 ASP A 15 2.493 -1.505 4.080 1.00 0.00 O ATOM 0 H ASP A 15 2.170 -0.870 0.720 1.00 0.00 H new ATOM 0 HA ASP A 15 4.437 0.762 1.529 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.773 -2.190 1.977 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.027 -1.302 2.821 1.00 0.00 H new ATOM 230 N GLU A 16 4.989 -1.864 -0.425 1.00 0.00 N ATOM 231 CA GLU A 16 5.982 -2.405 -1.396 1.00 0.00 C ATOM 232 C GLU A 16 6.333 -1.319 -2.409 1.00 0.00 C ATOM 233 O GLU A 16 7.479 -1.141 -2.774 1.00 0.00 O ATOM 234 CB GLU A 16 5.378 -3.607 -2.124 1.00 0.00 C ATOM 235 CG GLU A 16 6.377 -4.765 -2.123 1.00 0.00 C ATOM 236 CD GLU A 16 6.638 -5.214 -0.684 1.00 0.00 C ATOM 237 OE1 GLU A 16 7.406 -4.549 -0.007 1.00 0.00 O ATOM 238 OE2 GLU A 16 6.067 -6.215 -0.283 1.00 0.00 O ATOM 0 H GLU A 16 4.160 -2.441 -0.285 1.00 0.00 H new ATOM 0 HA GLU A 16 6.882 -2.718 -0.867 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.452 -3.912 -1.636 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.124 -3.334 -3.148 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.986 -5.597 -2.709 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.310 -4.454 -2.593 1.00 0.00 H new ATOM 245 N TYR A 17 5.358 -0.581 -2.857 1.00 0.00 N ATOM 246 CA TYR A 17 5.637 0.502 -3.837 1.00 0.00 C ATOM 247 C TYR A 17 6.466 1.581 -3.138 1.00 0.00 C ATOM 248 O TYR A 17 7.593 1.849 -3.501 1.00 0.00 O ATOM 249 CB TYR A 17 4.296 1.065 -4.353 1.00 0.00 C ATOM 250 CG TYR A 17 4.214 2.562 -4.144 1.00 0.00 C ATOM 251 CD1 TYR A 17 5.045 3.415 -4.877 1.00 0.00 C ATOM 252 CD2 TYR A 17 3.308 3.090 -3.217 1.00 0.00 C ATOM 253 CE1 TYR A 17 4.970 4.799 -4.686 1.00 0.00 C ATOM 254 CE2 TYR A 17 3.233 4.475 -3.025 1.00 0.00 C ATOM 255 CZ TYR A 17 4.064 5.329 -3.760 1.00 0.00 C ATOM 256 OH TYR A 17 3.987 6.694 -3.573 1.00 0.00 O ATOM 0 H TYR A 17 4.380 -0.681 -2.587 1.00 0.00 H new ATOM 0 HA TYR A 17 6.200 0.128 -4.692 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.187 0.837 -5.413 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.470 0.577 -3.835 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.745 3.005 -5.591 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.668 2.430 -2.651 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.611 5.458 -5.253 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.534 4.884 -2.310 1.00 0.00 H new ATOM 0 HH TYR A 17 3.307 6.894 -2.896 1.00 0.00 H new ATOM 266 N ARG A 18 5.916 2.190 -2.125 1.00 0.00 N ATOM 267 CA ARG A 18 6.675 3.236 -1.392 1.00 0.00 C ATOM 268 C ARG A 18 8.038 2.659 -1.014 1.00 0.00 C ATOM 269 O ARG A 18 8.989 3.376 -0.779 1.00 0.00 O ATOM 270 CB ARG A 18 5.914 3.628 -0.124 1.00 0.00 C ATOM 271 CG ARG A 18 6.192 5.095 0.208 1.00 0.00 C ATOM 272 CD ARG A 18 7.319 5.179 1.235 1.00 0.00 C ATOM 273 NE ARG A 18 7.466 6.589 1.696 1.00 0.00 N ATOM 274 CZ ARG A 18 7.384 6.870 2.968 1.00 0.00 C ATOM 275 NH1 ARG A 18 6.284 6.619 3.623 1.00 0.00 N ATOM 276 NH2 ARG A 18 8.403 7.402 3.584 1.00 0.00 N ATOM 0 H ARG A 18 4.975 2.008 -1.775 1.00 0.00 H new ATOM 0 HA ARG A 18 6.799 4.121 -2.017 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.845 3.473 -0.267 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.220 2.992 0.707 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.468 5.638 -0.696 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.292 5.567 0.601 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.103 4.529 2.082 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.253 4.829 0.795 1.00 0.00 H new ATOM 0 HE ARG A 18 7.630 7.333 1.018 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.487 6.203 3.141 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.221 6.839 4.617 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.263 7.598 3.072 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.340 7.622 4.578 1.00 0.00 H new ATOM 290 N TYR A 19 8.127 1.360 -0.955 1.00 0.00 N ATOM 291 CA TYR A 19 9.402 0.703 -0.595 1.00 0.00 C ATOM 292 C TYR A 19 10.273 0.542 -1.845 1.00 0.00 C ATOM 293 O TYR A 19 11.484 0.500 -1.769 1.00 0.00 O ATOM 294 CB TYR A 19 9.075 -0.668 -0.018 1.00 0.00 C ATOM 295 CG TYR A 19 8.954 -0.563 1.479 1.00 0.00 C ATOM 296 CD1 TYR A 19 8.152 0.433 2.046 1.00 0.00 C ATOM 297 CD2 TYR A 19 9.647 -1.459 2.297 1.00 0.00 C ATOM 298 CE1 TYR A 19 8.042 0.532 3.439 1.00 0.00 C ATOM 299 CE2 TYR A 19 9.539 -1.361 3.689 1.00 0.00 C ATOM 300 CZ TYR A 19 8.736 -0.366 4.261 1.00 0.00 C ATOM 301 OH TYR A 19 8.629 -0.269 5.634 1.00 0.00 O ATOM 0 H TYR A 19 7.355 0.721 -1.145 1.00 0.00 H new ATOM 0 HA TYR A 19 9.946 1.304 0.134 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.144 -1.042 -0.444 1.00 0.00 H new ATOM 0 HB3 TYR A 19 9.855 -1.382 -0.282 1.00 0.00 H new ATOM 0 HD1 TYR A 19 7.618 1.125 1.411 1.00 0.00 H new ATOM 0 HD2 TYR A 19 10.265 -2.227 1.856 1.00 0.00 H new ATOM 0 HE1 TYR A 19 7.423 1.300 3.879 1.00 0.00 H new ATOM 0 HE2 TYR A 19 10.075 -2.053 4.322 1.00 0.00 H new ATOM 0 HH TYR A 19 9.172 -0.968 6.055 1.00 0.00 H new ATOM 311 N ARG A 20 9.663 0.447 -2.995 1.00 0.00 N ATOM 312 CA ARG A 20 10.453 0.284 -4.249 1.00 0.00 C ATOM 313 C ARG A 20 11.010 1.641 -4.686 1.00 0.00 C ATOM 314 O ARG A 20 11.605 1.767 -5.738 1.00 0.00 O ATOM 315 CB ARG A 20 9.546 -0.268 -5.351 1.00 0.00 C ATOM 316 CG ARG A 20 9.704 -1.787 -5.431 1.00 0.00 C ATOM 317 CD ARG A 20 9.891 -2.205 -6.891 1.00 0.00 C ATOM 318 NE ARG A 20 9.144 -3.468 -7.146 1.00 0.00 N ATOM 319 CZ ARG A 20 9.392 -4.167 -8.219 1.00 0.00 C ATOM 320 NH1 ARG A 20 10.434 -4.952 -8.260 1.00 0.00 N ATOM 321 NH2 ARG A 20 8.601 -4.080 -9.253 1.00 0.00 N ATOM 0 H ARG A 20 8.651 0.475 -3.121 1.00 0.00 H new ATOM 0 HA ARG A 20 11.277 -0.406 -4.070 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.507 -0.010 -5.144 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.802 0.186 -6.308 1.00 0.00 H new ATOM 0 HG2 ARG A 20 10.561 -2.106 -4.838 1.00 0.00 H new ATOM 0 HG3 ARG A 20 8.826 -2.277 -5.011 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.533 -1.418 -7.554 1.00 0.00 H new ATOM 0 HD3 ARG A 20 10.950 -2.346 -7.107 1.00 0.00 H new ATOM 0 HE ARG A 20 8.439 -3.786 -6.482 1.00 0.00 H new ATOM 0 HH11 ARG A 20 11.054 -5.019 -7.453 1.00 0.00 H new ATOM 0 HH12 ARG A 20 10.628 -5.499 -9.099 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.788 -3.465 -9.223 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.796 -4.627 -10.092 1.00 0.00 H new ATOM 335 N SER A 21 10.815 2.660 -3.895 1.00 0.00 N ATOM 336 CA SER A 21 11.328 4.005 -4.280 1.00 0.00 C ATOM 337 C SER A 21 12.474 4.428 -3.363 1.00 0.00 C ATOM 338 O SER A 21 13.342 5.186 -3.748 1.00 0.00 O ATOM 339 CB SER A 21 10.197 5.029 -4.177 1.00 0.00 C ATOM 340 OG SER A 21 10.514 6.161 -4.977 1.00 0.00 O ATOM 0 H SER A 21 10.324 2.620 -3.002 1.00 0.00 H new ATOM 0 HA SER A 21 11.697 3.956 -5.304 1.00 0.00 H new ATOM 0 HB2 SER A 21 9.258 4.586 -4.509 1.00 0.00 H new ATOM 0 HB3 SER A 21 10.057 5.331 -3.139 1.00 0.00 H new ATOM 0 HG SER A 21 9.790 6.819 -4.914 1.00 0.00 H new ATOM 346 N VAL A 22 12.464 3.984 -2.144 1.00 0.00 N ATOM 347 CA VAL A 22 13.518 4.395 -1.192 1.00 0.00 C ATOM 348 C VAL A 22 14.418 3.200 -0.840 1.00 0.00 C ATOM 349 O VAL A 22 15.616 3.340 -0.690 1.00 0.00 O ATOM 350 CB VAL A 22 12.822 4.969 0.059 1.00 0.00 C ATOM 351 CG1 VAL A 22 11.317 5.105 -0.208 1.00 0.00 C ATOM 352 CG2 VAL A 22 13.032 4.069 1.286 1.00 0.00 C ATOM 0 H VAL A 22 11.763 3.348 -1.764 1.00 0.00 H new ATOM 0 HA VAL A 22 14.162 5.156 -1.633 1.00 0.00 H new ATOM 0 HB VAL A 22 13.262 5.944 0.268 1.00 0.00 H new ATOM 0 HG11 VAL A 22 10.826 5.511 0.676 1.00 0.00 H new ATOM 0 HG12 VAL A 22 11.156 5.776 -1.052 1.00 0.00 H new ATOM 0 HG13 VAL A 22 10.898 4.125 -0.438 1.00 0.00 H new ATOM 0 HG21 VAL A 22 12.527 4.505 2.148 1.00 0.00 H new ATOM 0 HG22 VAL A 22 12.620 3.080 1.087 1.00 0.00 H new ATOM 0 HG23 VAL A 22 14.098 3.982 1.495 1.00 0.00 H new ATOM 362 N ILE A 23 13.855 2.033 -0.697 1.00 0.00 N ATOM 363 CA ILE A 23 14.690 0.849 -0.344 1.00 0.00 C ATOM 364 C ILE A 23 15.301 0.248 -1.612 1.00 0.00 C ATOM 365 O ILE A 23 16.471 -0.075 -1.653 1.00 0.00 O ATOM 366 CB ILE A 23 13.823 -0.200 0.352 1.00 0.00 C ATOM 367 CG1 ILE A 23 13.258 0.386 1.648 1.00 0.00 C ATOM 368 CG2 ILE A 23 14.673 -1.427 0.680 1.00 0.00 C ATOM 369 CD1 ILE A 23 11.757 0.631 1.484 1.00 0.00 C ATOM 0 H ILE A 23 12.858 1.847 -0.808 1.00 0.00 H new ATOM 0 HA ILE A 23 15.490 1.162 0.326 1.00 0.00 H new ATOM 0 HB ILE A 23 13.004 -0.489 -0.306 1.00 0.00 H new ATOM 0 HG12 ILE A 23 13.437 -0.298 2.478 1.00 0.00 H new ATOM 0 HG13 ILE A 23 13.766 1.320 1.889 1.00 0.00 H new ATOM 0 HG21 ILE A 23 14.055 -2.175 1.176 1.00 0.00 H new ATOM 0 HG22 ILE A 23 15.079 -1.845 -0.241 1.00 0.00 H new ATOM 0 HG23 ILE A 23 15.491 -1.137 1.339 1.00 0.00 H new ATOM 0 HD11 ILE A 23 11.354 1.048 2.407 1.00 0.00 H new ATOM 0 HD12 ILE A 23 11.590 1.331 0.665 1.00 0.00 H new ATOM 0 HD13 ILE A 23 11.256 -0.312 1.263 1.00 0.00 H new ATOM 381 N LYS A 24 14.519 0.090 -2.644 1.00 0.00 N ATOM 382 CA LYS A 24 15.063 -0.496 -3.901 1.00 0.00 C ATOM 383 C LYS A 24 14.971 0.534 -5.031 1.00 0.00 C ATOM 384 O LYS A 24 14.168 1.445 -4.991 1.00 0.00 O ATOM 385 CB LYS A 24 14.253 -1.740 -4.276 1.00 0.00 C ATOM 386 CG LYS A 24 13.929 -2.539 -3.011 1.00 0.00 C ATOM 387 CD LYS A 24 14.509 -3.950 -3.134 1.00 0.00 C ATOM 388 CE LYS A 24 14.304 -4.703 -1.818 1.00 0.00 C ATOM 389 NZ LYS A 24 15.355 -5.759 -1.812 1.00 0.00 N ATOM 0 H LYS A 24 13.531 0.340 -2.672 1.00 0.00 H new ATOM 0 HA LYS A 24 16.106 -0.773 -3.749 1.00 0.00 H new ATOM 0 HB2 LYS A 24 13.332 -1.449 -4.781 1.00 0.00 H new ATOM 0 HB3 LYS A 24 14.818 -2.358 -4.974 1.00 0.00 H new ATOM 0 HG2 LYS A 24 14.344 -2.039 -2.136 1.00 0.00 H new ATOM 0 HG3 LYS A 24 12.850 -2.590 -2.867 1.00 0.00 H new ATOM 0 HD2 LYS A 24 14.023 -4.484 -3.950 1.00 0.00 H new ATOM 0 HD3 LYS A 24 15.571 -3.898 -3.374 1.00 0.00 H new ATOM 0 HE2 LYS A 24 14.408 -4.037 -0.961 1.00 0.00 H new ATOM 0 HE3 LYS A 24 13.306 -5.138 -1.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 15.279 -6.319 -0.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 15.226 -6.382 -2.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 16.294 -5.314 -1.858 1.00 0.00 H new ATOM 403 N ALA A 25 15.791 0.397 -6.037 1.00 0.00 N ATOM 404 CA ALA A 25 15.757 1.366 -7.169 1.00 0.00 C ATOM 405 C ALA A 25 15.872 2.791 -6.625 1.00 0.00 C ATOM 406 O ALA A 25 16.642 2.991 -5.700 1.00 0.00 O ATOM 407 CB ALA A 25 14.437 1.217 -7.929 1.00 0.00 C ATOM 408 OXT ALA A 25 15.190 3.659 -7.146 1.00 0.00 O ATOM 0 H ALA A 25 16.485 -0.346 -6.124 1.00 0.00 H new ATOM 0 HA ALA A 25 16.590 1.165 -7.843 1.00 0.00 H new ATOM 0 HB1 ALA A 25 14.412 1.926 -8.757 1.00 0.00 H new ATOM 0 HB2 ALA A 25 14.353 0.202 -8.317 1.00 0.00 H new ATOM 0 HB3 ALA A 25 13.604 1.417 -7.255 1.00 0.00 H new TER 414 ALA A 25