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 -169:sc= 0 (180deg=-0.108) USER MOD Single : A 1 MET N :NH3+ -106:sc= -0.115 (180deg=-0.879) USER MOD Single : A 4 THR OG1 : rot -63:sc= -0.246 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.625 K(o=-0.62,f=-3.1!) 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 94:sc= 0.0569 USER MOD Single : A 21 SER OG : rot -52:sc= 0.212 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -14.192 1.994 11.275 1.00 0.00 N ATOM 2 CA MET A 1 -14.347 2.127 9.797 1.00 0.00 C ATOM 3 C MET A 1 -14.531 0.749 9.155 1.00 0.00 C ATOM 4 O MET A 1 -13.603 0.194 8.598 1.00 0.00 O ATOM 5 CB MET A 1 -13.041 2.768 9.323 1.00 0.00 C ATOM 6 CG MET A 1 -13.256 4.269 9.115 1.00 0.00 C ATOM 7 SD MET A 1 -11.817 4.971 8.269 1.00 0.00 S ATOM 8 CE MET A 1 -12.522 4.996 6.602 1.00 0.00 C ATOM 0 H1 MET A 1 -15.065 2.307 11.745 1.00 0.00 H new ATOM 0 H2 MET A 1 -14.006 1.000 11.516 1.00 0.00 H new ATOM 0 H3 MET A 1 -13.396 2.582 11.595 1.00 0.00 H new ATOM 0 HA MET A 1 -15.219 2.721 9.524 1.00 0.00 H new ATOM 0 HB2 MET A 1 -12.254 2.601 10.058 1.00 0.00 H new ATOM 0 HB3 MET A 1 -12.712 2.304 8.393 1.00 0.00 H new ATOM 0 HG2 MET A 1 -14.157 4.440 8.526 1.00 0.00 H new ATOM 0 HG3 MET A 1 -13.404 4.763 10.075 1.00 0.00 H new ATOM 0 HE1 MET A 1 -11.737 5.213 5.878 1.00 0.00 H new ATOM 0 HE2 MET A 1 -12.963 4.025 6.379 1.00 0.00 H new ATOM 0 HE3 MET A 1 -13.291 5.766 6.544 1.00 0.00 H new ATOM 20 N PRO A 2 -15.729 0.240 9.259 1.00 0.00 N ATOM 21 CA PRO A 2 -16.045 -1.088 8.686 1.00 0.00 C ATOM 22 C PRO A 2 -16.302 -0.975 7.180 1.00 0.00 C ATOM 23 O PRO A 2 -16.692 -1.927 6.536 1.00 0.00 O ATOM 24 CB PRO A 2 -17.318 -1.496 9.420 1.00 0.00 C ATOM 25 CG PRO A 2 -17.963 -0.212 9.846 1.00 0.00 C ATOM 26 CD PRO A 2 -16.891 0.849 9.915 1.00 0.00 C ATOM 0 HA PRO A 2 -15.236 -1.809 8.804 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -17.979 -2.071 8.771 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -17.090 -2.125 10.280 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -18.740 0.077 9.138 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -18.444 -0.331 10.817 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -17.202 1.761 9.405 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -16.667 1.121 10.947 1.00 0.00 H new ATOM 34 N GLY A 3 -16.089 0.182 6.615 1.00 0.00 N ATOM 35 CA GLY A 3 -16.325 0.350 5.153 1.00 0.00 C ATOM 36 C GLY A 3 -15.023 0.764 4.465 1.00 0.00 C ATOM 37 O GLY A 3 -14.959 1.774 3.794 1.00 0.00 O ATOM 0 H GLY A 3 -15.762 1.017 7.102 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -16.693 -0.582 4.725 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -17.093 1.104 4.983 1.00 0.00 H new ATOM 41 N THR A 4 -13.984 -0.011 4.623 1.00 0.00 N ATOM 42 CA THR A 4 -12.689 0.341 3.975 1.00 0.00 C ATOM 43 C THR A 4 -11.929 -0.939 3.618 1.00 0.00 C ATOM 44 O THR A 4 -10.767 -1.090 3.937 1.00 0.00 O ATOM 45 CB THR A 4 -11.848 1.184 4.936 1.00 0.00 C ATOM 46 OG1 THR A 4 -10.705 1.678 4.253 1.00 0.00 O ATOM 47 CG2 THR A 4 -11.405 0.324 6.119 1.00 0.00 C ATOM 0 H THR A 4 -13.976 -0.871 5.172 1.00 0.00 H new ATOM 0 HA THR A 4 -12.883 0.912 3.067 1.00 0.00 H new ATOM 0 HB THR A 4 -12.443 2.021 5.302 1.00 0.00 H new ATOM 0 HG1 THR A 4 -10.145 0.927 3.966 1.00 0.00 H new ATOM 0 HG21 THR A 4 -10.806 0.926 6.802 1.00 0.00 H new ATOM 0 HG22 THR A 4 -12.283 -0.054 6.643 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.810 -0.514 5.757 1.00 0.00 H new ATOM 55 N ILE A 5 -12.575 -1.858 2.954 1.00 0.00 N ATOM 56 CA ILE A 5 -11.886 -3.124 2.574 1.00 0.00 C ATOM 57 C ILE A 5 -10.931 -2.849 1.411 1.00 0.00 C ATOM 58 O ILE A 5 -9.922 -3.507 1.253 1.00 0.00 O ATOM 59 CB ILE A 5 -12.924 -4.162 2.143 1.00 0.00 C ATOM 60 CG1 ILE A 5 -13.855 -4.471 3.319 1.00 0.00 C ATOM 61 CG2 ILE A 5 -12.214 -5.444 1.707 1.00 0.00 C ATOM 62 CD1 ILE A 5 -13.022 -4.746 4.571 1.00 0.00 C ATOM 0 H ILE A 5 -13.549 -1.787 2.658 1.00 0.00 H new ATOM 0 HA ILE A 5 -11.326 -3.504 3.428 1.00 0.00 H new ATOM 0 HB ILE A 5 -13.507 -3.768 1.310 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -14.528 -3.631 3.494 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -14.477 -5.335 3.086 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.954 -6.183 1.400 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.550 -5.226 0.870 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -11.631 -5.838 2.539 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -13.685 -4.966 5.408 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.368 -5.599 4.392 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -12.419 -3.869 4.807 1.00 0.00 H new ATOM 74 N LYS A 6 -11.245 -1.879 0.599 1.00 0.00 N ATOM 75 CA LYS A 6 -10.361 -1.552 -0.555 1.00 0.00 C ATOM 76 C LYS A 6 -9.608 -0.254 -0.262 1.00 0.00 C ATOM 77 O LYS A 6 -8.454 -0.102 -0.611 1.00 0.00 O ATOM 78 CB LYS A 6 -11.211 -1.375 -1.815 1.00 0.00 C ATOM 79 CG LYS A 6 -12.048 -2.634 -2.049 1.00 0.00 C ATOM 80 CD LYS A 6 -12.437 -2.720 -3.526 1.00 0.00 C ATOM 81 CE LYS A 6 -11.818 -3.974 -4.145 1.00 0.00 C ATOM 82 NZ LYS A 6 -12.385 -4.044 -5.521 1.00 0.00 N ATOM 0 H LYS A 6 -12.078 -1.297 0.685 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.648 -2.362 -0.710 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -11.862 -0.508 -1.708 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -10.569 -1.187 -2.676 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.482 -3.519 -1.759 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -12.943 -2.610 -1.427 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -13.522 -2.750 -3.626 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.092 -1.832 -4.056 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.730 -3.907 -4.169 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.070 -4.864 -3.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.007 -4.880 -6.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.421 -4.114 -5.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.124 -3.187 -6.048 1.00 0.00 H new ATOM 96 N GLU A 7 -10.251 0.682 0.381 1.00 0.00 N ATOM 97 CA GLU A 7 -9.569 1.967 0.700 1.00 0.00 C ATOM 98 C GLU A 7 -8.425 1.694 1.676 1.00 0.00 C ATOM 99 O GLU A 7 -7.549 2.513 1.869 1.00 0.00 O ATOM 100 CB GLU A 7 -10.567 2.933 1.342 1.00 0.00 C ATOM 101 CG GLU A 7 -10.550 4.261 0.583 1.00 0.00 C ATOM 102 CD GLU A 7 -10.425 5.417 1.578 1.00 0.00 C ATOM 103 OE1 GLU A 7 -11.434 5.788 2.155 1.00 0.00 O ATOM 104 OE2 GLU A 7 -9.323 5.911 1.747 1.00 0.00 O ATOM 0 H GLU A 7 -11.218 0.612 0.699 1.00 0.00 H new ATOM 0 HA GLU A 7 -9.177 2.412 -0.215 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -11.569 2.504 1.323 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -10.310 3.096 2.389 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -9.716 4.280 -0.119 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.463 4.369 -0.003 1.00 0.00 H new ATOM 111 N ASN A 8 -8.430 0.545 2.294 1.00 0.00 N ATOM 112 CA ASN A 8 -7.346 0.211 3.258 1.00 0.00 C ATOM 113 C ASN A 8 -6.099 -0.221 2.488 1.00 0.00 C ATOM 114 O ASN A 8 -5.027 0.324 2.667 1.00 0.00 O ATOM 115 CB ASN A 8 -7.806 -0.931 4.164 1.00 0.00 C ATOM 116 CG ASN A 8 -6.816 -1.097 5.317 1.00 0.00 C ATOM 117 OD1 ASN A 8 -5.642 -0.815 5.170 1.00 0.00 O ATOM 118 ND2 ASN A 8 -7.240 -1.546 6.466 1.00 0.00 N ATOM 0 H ASN A 8 -9.140 -0.178 2.172 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.115 1.086 3.865 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.802 -0.722 4.553 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.875 -1.857 3.593 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.587 -1.661 7.241 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.225 -1.782 6.589 1.00 0.00 H new ATOM 125 N ILE A 9 -6.227 -1.195 1.630 1.00 0.00 N ATOM 126 CA ILE A 9 -5.047 -1.656 0.848 1.00 0.00 C ATOM 127 C ILE A 9 -4.630 -0.558 -0.131 1.00 0.00 C ATOM 128 O ILE A 9 -3.469 -0.415 -0.463 1.00 0.00 O ATOM 129 CB ILE A 9 -5.409 -2.925 0.074 1.00 0.00 C ATOM 130 CG1 ILE A 9 -5.785 -4.032 1.063 1.00 0.00 C ATOM 131 CG2 ILE A 9 -4.209 -3.376 -0.760 1.00 0.00 C ATOM 132 CD1 ILE A 9 -4.578 -4.361 1.942 1.00 0.00 C ATOM 0 H ILE A 9 -7.097 -1.691 1.437 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.221 -1.872 1.526 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.252 -2.720 -0.585 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.623 -3.712 1.682 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.109 -4.922 0.523 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.468 -4.280 -1.311 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.938 -2.588 -1.463 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.365 -3.582 -0.102 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.845 -5.149 2.646 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.753 -4.699 1.315 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.275 -3.470 2.492 1.00 0.00 H new ATOM 144 N ILE A 10 -5.568 0.223 -0.593 1.00 0.00 N ATOM 145 CA ILE A 10 -5.225 1.314 -1.545 1.00 0.00 C ATOM 146 C ILE A 10 -4.072 2.140 -0.970 1.00 0.00 C ATOM 147 O ILE A 10 -3.205 2.601 -1.688 1.00 0.00 O ATOM 148 CB ILE A 10 -6.455 2.192 -1.768 1.00 0.00 C ATOM 149 CG1 ILE A 10 -7.299 1.549 -2.864 1.00 0.00 C ATOM 150 CG2 ILE A 10 -6.039 3.601 -2.209 1.00 0.00 C ATOM 151 CD1 ILE A 10 -6.605 1.722 -4.216 1.00 0.00 C ATOM 0 H ILE A 10 -6.556 0.152 -0.352 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.914 0.894 -2.502 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.020 2.276 -0.840 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -7.443 0.490 -2.651 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.288 2.006 -2.891 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.929 4.212 -2.363 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.416 4.055 -1.438 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.476 3.539 -3.140 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.210 1.262 -4.997 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.484 2.784 -4.429 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.626 1.244 -4.186 1.00 0.00 H new ATOM 163 N GLY A 11 -4.055 2.328 0.321 1.00 0.00 N ATOM 164 CA GLY A 11 -2.960 3.121 0.946 1.00 0.00 C ATOM 165 C GLY A 11 -1.808 2.191 1.325 1.00 0.00 C ATOM 166 O GLY A 11 -0.653 2.570 1.291 1.00 0.00 O ATOM 0 H GLY A 11 -4.753 1.966 0.970 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.610 3.887 0.253 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.331 3.637 1.831 1.00 0.00 H new ATOM 170 N VAL A 12 -2.110 0.974 1.685 1.00 0.00 N ATOM 171 CA VAL A 12 -1.031 0.019 2.065 1.00 0.00 C ATOM 172 C VAL A 12 -0.238 -0.371 0.817 1.00 0.00 C ATOM 173 O VAL A 12 0.968 -0.524 0.858 1.00 0.00 O ATOM 174 CB VAL A 12 -1.652 -1.233 2.688 1.00 0.00 C ATOM 175 CG1 VAL A 12 -0.590 -2.327 2.808 1.00 0.00 C ATOM 176 CG2 VAL A 12 -2.192 -0.896 4.079 1.00 0.00 C ATOM 0 H VAL A 12 -3.058 0.599 1.732 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.365 0.490 2.788 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.467 -1.585 2.055 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.034 -3.218 3.252 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.203 -2.569 1.818 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.225 -1.975 3.440 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.635 -1.788 4.523 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.377 -0.543 4.710 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.950 -0.117 3.996 1.00 0.00 H new ATOM 186 N SER A 13 -0.904 -0.531 -0.293 1.00 0.00 N ATOM 187 CA SER A 13 -0.188 -0.911 -1.544 1.00 0.00 C ATOM 188 C SER A 13 0.636 0.278 -2.041 1.00 0.00 C ATOM 189 O SER A 13 1.486 0.140 -2.899 1.00 0.00 O ATOM 190 CB SER A 13 -1.207 -1.307 -2.613 1.00 0.00 C ATOM 191 OG SER A 13 -0.819 -2.544 -3.196 1.00 0.00 O ATOM 0 H SER A 13 -1.913 -0.415 -0.388 1.00 0.00 H new ATOM 0 HA SER A 13 0.474 -1.753 -1.343 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.199 -1.396 -2.171 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.267 -0.534 -3.379 1.00 0.00 H new ATOM 0 HG SER A 13 -1.471 -2.802 -3.881 1.00 0.00 H new ATOM 197 N TYR A 14 0.395 1.446 -1.509 1.00 0.00 N ATOM 198 CA TYR A 14 1.169 2.639 -1.952 1.00 0.00 C ATOM 199 C TYR A 14 2.551 2.619 -1.299 1.00 0.00 C ATOM 200 O TYR A 14 3.561 2.770 -1.957 1.00 0.00 O ATOM 201 CB TYR A 14 0.426 3.912 -1.540 1.00 0.00 C ATOM 202 CG TYR A 14 -0.357 4.442 -2.716 1.00 0.00 C ATOM 203 CD1 TYR A 14 -1.266 3.612 -3.382 1.00 0.00 C ATOM 204 CD2 TYR A 14 -0.174 5.763 -3.141 1.00 0.00 C ATOM 205 CE1 TYR A 14 -1.993 4.103 -4.473 1.00 0.00 C ATOM 206 CE2 TYR A 14 -0.901 6.255 -4.232 1.00 0.00 C ATOM 207 CZ TYR A 14 -1.810 5.425 -4.898 1.00 0.00 C ATOM 208 OH TYR A 14 -2.528 5.910 -5.972 1.00 0.00 O ATOM 0 H TYR A 14 -0.304 1.625 -0.788 1.00 0.00 H new ATOM 0 HA TYR A 14 1.279 2.620 -3.036 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.246 3.700 -0.708 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.135 4.664 -1.194 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.407 2.593 -3.054 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.528 6.403 -2.627 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.695 3.463 -4.987 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.760 7.275 -4.559 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.282 6.845 -6.135 1.00 0.00 H new ATOM 218 N ASP A 15 2.607 2.430 -0.008 1.00 0.00 N ATOM 219 CA ASP A 15 3.929 2.397 0.679 1.00 0.00 C ATOM 220 C ASP A 15 4.800 1.318 0.036 1.00 0.00 C ATOM 221 O ASP A 15 5.955 1.540 -0.269 1.00 0.00 O ATOM 222 CB ASP A 15 3.734 2.078 2.163 1.00 0.00 C ATOM 223 CG ASP A 15 4.762 2.854 2.990 1.00 0.00 C ATOM 224 OD1 ASP A 15 5.728 3.322 2.410 1.00 0.00 O ATOM 225 OD2 ASP A 15 4.567 2.965 4.189 1.00 0.00 O ATOM 0 H ASP A 15 1.797 2.298 0.598 1.00 0.00 H new ATOM 0 HA ASP A 15 4.413 3.369 0.583 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.724 2.346 2.474 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.847 1.007 2.334 1.00 0.00 H new ATOM 230 N GLU A 16 4.253 0.154 -0.185 1.00 0.00 N ATOM 231 CA GLU A 16 5.053 -0.927 -0.821 1.00 0.00 C ATOM 232 C GLU A 16 5.780 -0.336 -2.027 1.00 0.00 C ATOM 233 O GLU A 16 6.928 -0.637 -2.287 1.00 0.00 O ATOM 234 CB GLU A 16 4.123 -2.052 -1.277 1.00 0.00 C ATOM 235 CG GLU A 16 4.608 -3.382 -0.697 1.00 0.00 C ATOM 236 CD GLU A 16 4.199 -3.478 0.774 1.00 0.00 C ATOM 237 OE1 GLU A 16 3.222 -2.847 1.139 1.00 0.00 O ATOM 238 OE2 GLU A 16 4.871 -4.182 1.510 1.00 0.00 O ATOM 0 H GLU A 16 3.291 -0.093 0.047 1.00 0.00 H new ATOM 0 HA GLU A 16 5.773 -1.333 -0.111 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.103 -1.850 -0.949 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.104 -2.103 -2.366 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.181 -4.213 -1.259 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.691 -3.458 -0.790 1.00 0.00 H new ATOM 245 N TYR A 17 5.119 0.524 -2.750 1.00 0.00 N ATOM 246 CA TYR A 17 5.766 1.164 -3.924 1.00 0.00 C ATOM 247 C TYR A 17 6.930 2.011 -3.408 1.00 0.00 C ATOM 248 O TYR A 17 8.079 1.769 -3.722 1.00 0.00 O ATOM 249 CB TYR A 17 4.727 2.039 -4.650 1.00 0.00 C ATOM 250 CG TYR A 17 5.359 3.322 -5.146 1.00 0.00 C ATOM 251 CD1 TYR A 17 6.284 3.284 -6.194 1.00 0.00 C ATOM 252 CD2 TYR A 17 5.019 4.544 -4.553 1.00 0.00 C ATOM 253 CE1 TYR A 17 6.870 4.469 -6.653 1.00 0.00 C ATOM 254 CE2 TYR A 17 5.605 5.730 -5.013 1.00 0.00 C ATOM 255 CZ TYR A 17 6.530 5.693 -6.062 1.00 0.00 C ATOM 256 OH TYR A 17 7.109 6.861 -6.515 1.00 0.00 O ATOM 0 H TYR A 17 4.156 0.811 -2.576 1.00 0.00 H new ATOM 0 HA TYR A 17 6.141 0.422 -4.629 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.304 1.488 -5.490 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.904 2.271 -3.974 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.546 2.340 -6.649 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.306 4.572 -3.742 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.584 4.440 -7.463 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.343 6.674 -4.558 1.00 0.00 H new ATOM 0 HH TYR A 17 6.764 7.619 -5.999 1.00 0.00 H new ATOM 266 N ARG A 18 6.636 2.988 -2.597 1.00 0.00 N ATOM 267 CA ARG A 18 7.716 3.837 -2.034 1.00 0.00 C ATOM 268 C ARG A 18 8.759 2.921 -1.402 1.00 0.00 C ATOM 269 O ARG A 18 9.901 3.288 -1.223 1.00 0.00 O ATOM 270 CB ARG A 18 7.128 4.757 -0.961 1.00 0.00 C ATOM 271 CG ARG A 18 8.196 5.745 -0.489 1.00 0.00 C ATOM 272 CD ARG A 18 7.578 6.725 0.511 1.00 0.00 C ATOM 273 NE ARG A 18 8.620 7.681 0.981 1.00 0.00 N ATOM 274 CZ ARG A 18 9.517 8.134 0.147 1.00 0.00 C ATOM 275 NH1 ARG A 18 10.509 7.371 -0.223 1.00 0.00 N ATOM 276 NH2 ARG A 18 9.418 9.349 -0.317 1.00 0.00 N ATOM 0 H ARG A 18 5.692 3.234 -2.300 1.00 0.00 H new ATOM 0 HA ARG A 18 8.171 4.444 -2.817 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.270 5.297 -1.362 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.768 4.166 -0.119 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.023 5.208 -0.025 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.606 6.288 -1.341 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.756 7.268 0.044 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.160 6.181 1.358 1.00 0.00 H new ATOM 0 HE ARG A 18 8.633 7.982 1.956 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.584 6.420 0.139 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.209 7.725 -0.874 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.641 9.943 -0.028 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.118 9.705 -0.968 1.00 0.00 H new ATOM 290 N TYR A 19 8.358 1.728 -1.057 1.00 0.00 N ATOM 291 CA TYR A 19 9.281 0.760 -0.429 1.00 0.00 C ATOM 292 C TYR A 19 9.934 -0.108 -1.509 1.00 0.00 C ATOM 293 O TYR A 19 10.836 -0.877 -1.242 1.00 0.00 O ATOM 294 CB TYR A 19 8.454 -0.124 0.496 1.00 0.00 C ATOM 295 CG TYR A 19 8.175 0.595 1.796 1.00 0.00 C ATOM 296 CD1 TYR A 19 8.475 1.958 1.933 1.00 0.00 C ATOM 297 CD2 TYR A 19 7.614 -0.107 2.867 1.00 0.00 C ATOM 298 CE1 TYR A 19 8.215 2.612 3.144 1.00 0.00 C ATOM 299 CE2 TYR A 19 7.353 0.547 4.077 1.00 0.00 C ATOM 300 CZ TYR A 19 7.655 1.906 4.216 1.00 0.00 C ATOM 301 OH TYR A 19 7.400 2.551 5.408 1.00 0.00 O ATOM 0 H TYR A 19 7.407 1.383 -1.190 1.00 0.00 H new ATOM 0 HA TYR A 19 10.064 1.280 0.123 1.00 0.00 H new ATOM 0 HB2 TYR A 19 7.515 -0.391 0.011 1.00 0.00 H new ATOM 0 HB3 TYR A 19 8.987 -1.054 0.694 1.00 0.00 H new ATOM 0 HD1 TYR A 19 8.906 2.503 1.106 1.00 0.00 H new ATOM 0 HD2 TYR A 19 7.381 -1.156 2.761 1.00 0.00 H new ATOM 0 HE1 TYR A 19 8.447 3.661 3.251 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.919 0.003 4.903 1.00 0.00 H new ATOM 0 HH TYR A 19 6.471 2.862 5.420 1.00 0.00 H new ATOM 311 N ARG A 20 9.471 -0.003 -2.723 1.00 0.00 N ATOM 312 CA ARG A 20 10.047 -0.833 -3.820 1.00 0.00 C ATOM 313 C ARG A 20 11.414 -0.285 -4.239 1.00 0.00 C ATOM 314 O ARG A 20 12.260 -1.015 -4.716 1.00 0.00 O ATOM 315 CB ARG A 20 9.100 -0.807 -5.021 1.00 0.00 C ATOM 316 CG ARG A 20 9.718 -1.592 -6.179 1.00 0.00 C ATOM 317 CD ARG A 20 9.693 -0.734 -7.445 1.00 0.00 C ATOM 318 NE ARG A 20 10.854 -1.086 -8.309 1.00 0.00 N ATOM 319 CZ ARG A 20 11.658 -0.150 -8.735 1.00 0.00 C ATOM 320 NH1 ARG A 20 11.174 0.991 -9.141 1.00 0.00 N ATOM 321 NH2 ARG A 20 12.946 -0.357 -8.754 1.00 0.00 N ATOM 0 H ARG A 20 8.717 0.623 -3.005 1.00 0.00 H new ATOM 0 HA ARG A 20 10.171 -1.856 -3.465 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.138 -1.240 -4.748 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.911 0.222 -5.326 1.00 0.00 H new ATOM 0 HG2 ARG A 20 10.743 -1.872 -5.937 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.165 -2.517 -6.342 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.761 -0.895 -7.987 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.730 0.323 -7.181 1.00 0.00 H new ATOM 0 HE ARG A 20 11.021 -2.058 -8.568 1.00 0.00 H new ATOM 0 HH11 ARG A 20 10.167 1.152 -9.126 1.00 0.00 H new ATOM 0 HH12 ARG A 20 11.803 1.722 -9.474 1.00 0.00 H new ATOM 0 HH21 ARG A 20 13.324 -1.250 -8.436 1.00 0.00 H new ATOM 0 HH22 ARG A 20 13.575 0.374 -9.087 1.00 0.00 H new ATOM 335 N SER A 21 11.640 0.991 -4.079 1.00 0.00 N ATOM 336 CA SER A 21 12.958 1.564 -4.487 1.00 0.00 C ATOM 337 C SER A 21 13.804 1.865 -3.250 1.00 0.00 C ATOM 338 O SER A 21 14.619 2.766 -3.248 1.00 0.00 O ATOM 339 CB SER A 21 12.732 2.853 -5.277 1.00 0.00 C ATOM 340 OG SER A 21 13.921 3.188 -5.979 1.00 0.00 O ATOM 0 H SER A 21 10.976 1.658 -3.687 1.00 0.00 H new ATOM 0 HA SER A 21 13.483 0.840 -5.110 1.00 0.00 H new ATOM 0 HB2 SER A 21 11.907 2.724 -5.977 1.00 0.00 H new ATOM 0 HB3 SER A 21 12.454 3.663 -4.602 1.00 0.00 H new ATOM 0 HG SER A 21 14.678 3.192 -5.357 1.00 0.00 H new ATOM 346 N VAL A 22 13.600 1.136 -2.193 1.00 0.00 N ATOM 347 CA VAL A 22 14.362 1.387 -0.955 1.00 0.00 C ATOM 348 C VAL A 22 14.420 0.098 -0.123 1.00 0.00 C ATOM 349 O VAL A 22 15.438 -0.240 0.448 1.00 0.00 O ATOM 350 CB VAL A 22 13.632 2.489 -0.194 1.00 0.00 C ATOM 351 CG1 VAL A 22 12.131 2.357 -0.434 1.00 0.00 C ATOM 352 CG2 VAL A 22 13.916 2.388 1.302 1.00 0.00 C ATOM 0 H VAL A 22 12.929 0.370 -2.139 1.00 0.00 H new ATOM 0 HA VAL A 22 15.385 1.694 -1.171 1.00 0.00 H new ATOM 0 HB VAL A 22 13.985 3.456 -0.552 1.00 0.00 H new ATOM 0 HG11 VAL A 22 11.605 3.143 0.108 1.00 0.00 H new ATOM 0 HG12 VAL A 22 11.923 2.450 -1.500 1.00 0.00 H new ATOM 0 HG13 VAL A 22 11.791 1.383 -0.082 1.00 0.00 H new ATOM 0 HG21 VAL A 22 13.386 3.183 1.827 1.00 0.00 H new ATOM 0 HG22 VAL A 22 13.578 1.420 1.672 1.00 0.00 H new ATOM 0 HG23 VAL A 22 14.987 2.489 1.477 1.00 0.00 H new ATOM 362 N ILE A 23 13.333 -0.621 -0.052 1.00 0.00 N ATOM 363 CA ILE A 23 13.322 -1.884 0.740 1.00 0.00 C ATOM 364 C ILE A 23 13.303 -3.075 -0.217 1.00 0.00 C ATOM 365 O ILE A 23 13.829 -4.131 0.076 1.00 0.00 O ATOM 366 CB ILE A 23 12.075 -1.921 1.625 1.00 0.00 C ATOM 367 CG1 ILE A 23 12.200 -0.867 2.728 1.00 0.00 C ATOM 368 CG2 ILE A 23 11.937 -3.306 2.260 1.00 0.00 C ATOM 369 CD1 ILE A 23 10.897 -0.072 2.824 1.00 0.00 C ATOM 0 H ILE A 23 12.451 -0.388 -0.509 1.00 0.00 H new ATOM 0 HA ILE A 23 14.212 -1.931 1.368 1.00 0.00 H new ATOM 0 HB ILE A 23 11.195 -1.711 1.017 1.00 0.00 H new ATOM 0 HG12 ILE A 23 12.416 -1.348 3.682 1.00 0.00 H new ATOM 0 HG13 ILE A 23 13.032 -0.197 2.513 1.00 0.00 H new ATOM 0 HG21 ILE A 23 11.048 -3.330 2.890 1.00 0.00 H new ATOM 0 HG22 ILE A 23 11.847 -4.058 1.476 1.00 0.00 H new ATOM 0 HG23 ILE A 23 12.818 -3.518 2.867 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.986 0.679 3.609 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.700 0.421 1.872 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.075 -0.748 3.059 1.00 0.00 H new ATOM 381 N LYS A 24 12.701 -2.912 -1.362 1.00 0.00 N ATOM 382 CA LYS A 24 12.645 -4.030 -2.345 1.00 0.00 C ATOM 383 C LYS A 24 12.274 -5.327 -1.624 1.00 0.00 C ATOM 384 O LYS A 24 13.065 -6.245 -1.533 1.00 0.00 O ATOM 385 CB LYS A 24 14.012 -4.190 -3.012 1.00 0.00 C ATOM 386 CG LYS A 24 14.474 -2.840 -3.566 1.00 0.00 C ATOM 387 CD LYS A 24 15.825 -3.013 -4.263 1.00 0.00 C ATOM 388 CE LYS A 24 16.595 -1.692 -4.223 1.00 0.00 C ATOM 389 NZ LYS A 24 16.956 -1.413 -5.640 1.00 0.00 N ATOM 0 H LYS A 24 12.244 -2.050 -1.660 1.00 0.00 H new ATOM 0 HA LYS A 24 11.894 -3.810 -3.103 1.00 0.00 H new ATOM 0 HB2 LYS A 24 14.738 -4.566 -2.291 1.00 0.00 H new ATOM 0 HB3 LYS A 24 13.952 -4.923 -3.816 1.00 0.00 H new ATOM 0 HG2 LYS A 24 13.737 -2.451 -4.269 1.00 0.00 H new ATOM 0 HG3 LYS A 24 14.559 -2.113 -2.758 1.00 0.00 H new ATOM 0 HD2 LYS A 24 16.402 -3.797 -3.772 1.00 0.00 H new ATOM 0 HD3 LYS A 24 15.675 -3.327 -5.296 1.00 0.00 H new ATOM 0 HE2 LYS A 24 15.984 -0.891 -3.807 1.00 0.00 H new ATOM 0 HE3 LYS A 24 17.484 -1.772 -3.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.487 -0.521 -5.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.543 -2.188 -6.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 16.090 -1.335 -6.210 1.00 0.00 H new ATOM 403 N ALA A 25 11.077 -5.411 -1.111 1.00 0.00 N ATOM 404 CA ALA A 25 10.658 -6.650 -0.399 1.00 0.00 C ATOM 405 C ALA A 25 11.644 -6.946 0.733 1.00 0.00 C ATOM 406 O ALA A 25 12.609 -7.648 0.482 1.00 0.00 O ATOM 407 CB ALA A 25 10.645 -7.823 -1.380 1.00 0.00 C ATOM 408 OXT ALA A 25 11.417 -6.464 1.831 1.00 0.00 O ATOM 0 H ALA A 25 10.372 -4.675 -1.154 1.00 0.00 H new ATOM 0 HA ALA A 25 9.659 -6.510 0.015 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.338 -8.730 -0.859 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.944 -7.614 -2.188 1.00 0.00 H new ATOM 0 HB3 ALA A 25 11.644 -7.962 -1.794 1.00 0.00 H new TER 414 ALA A 25