USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 218 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl -152:sc= -0.0273 (180deg=-0.385) USER MOD Single : A 1 MET N :NH3+ -137:sc= -2.94! (180deg=-6.35!) USER MOD Single : A 4 THR OG1 : rot -55:sc= 0.369 USER MOD Single : A 6 LYS NZ :NH3+ 152:sc= -0.0107 (180deg=-0.0156) USER MOD Single : A 8 ASN : amide:sc= -0.208 K(o=-0.21,f=-1.4) USER MOD Single : A 14 SER OG : rot 180:sc= -0.0128 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 101:sc= 0.272 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -67:sc= 1.04 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.351 -4.338 -7.335 1.00 0.00 N ATOM 2 CA MET A 1 -9.354 -4.912 -6.385 1.00 0.00 C ATOM 3 C MET A 1 -9.229 -4.031 -5.137 1.00 0.00 C ATOM 4 O MET A 1 -9.346 -4.512 -4.027 1.00 0.00 O ATOM 5 CB MET A 1 -8.034 -4.939 -7.156 1.00 0.00 C ATOM 6 CG MET A 1 -7.499 -6.371 -7.197 1.00 0.00 C ATOM 7 SD MET A 1 -6.041 -6.500 -6.134 1.00 0.00 S ATOM 8 CE MET A 1 -4.911 -5.558 -7.187 1.00 0.00 C ATOM 0 H1 MET A 1 -10.951 -5.100 -7.711 1.00 0.00 H new ATOM 0 H2 MET A 1 -10.945 -3.644 -6.838 1.00 0.00 H new ATOM 0 H3 MET A 1 -9.854 -3.870 -8.119 1.00 0.00 H new ATOM 0 HA MET A 1 -9.645 -5.904 -6.041 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.184 -4.566 -8.169 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.308 -4.281 -6.679 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.268 -7.068 -6.864 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.242 -6.646 -8.220 1.00 0.00 H new ATOM 0 HE1 MET A 1 -3.889 -5.899 -7.021 1.00 0.00 H new ATOM 0 HE2 MET A 1 -5.178 -5.708 -8.233 1.00 0.00 H new ATOM 0 HE3 MET A 1 -4.984 -4.498 -6.942 1.00 0.00 H new ATOM 20 N PRO A 2 -8.990 -2.765 -5.359 1.00 0.00 N ATOM 21 CA PRO A 2 -8.845 -1.814 -4.234 1.00 0.00 C ATOM 22 C PRO A 2 -10.220 -1.408 -3.699 1.00 0.00 C ATOM 23 O PRO A 2 -11.225 -2.012 -4.016 1.00 0.00 O ATOM 24 CB PRO A 2 -8.137 -0.621 -4.865 1.00 0.00 C ATOM 25 CG PRO A 2 -8.474 -0.681 -6.324 1.00 0.00 C ATOM 26 CD PRO A 2 -8.835 -2.109 -6.660 1.00 0.00 C ATOM 0 HA PRO A 2 -8.299 -2.230 -3.388 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.476 0.316 -4.422 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.060 -0.676 -4.708 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.306 -0.014 -6.551 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.627 -0.350 -6.925 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.755 -2.159 -7.242 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.056 -2.586 -7.254 1.00 0.00 H new ATOM 34 N GLY A 3 -10.272 -0.384 -2.891 1.00 0.00 N ATOM 35 CA GLY A 3 -11.581 0.065 -2.338 1.00 0.00 C ATOM 36 C GLY A 3 -11.704 1.580 -2.495 1.00 0.00 C ATOM 37 O GLY A 3 -10.823 2.233 -3.019 1.00 0.00 O ATOM 0 H GLY A 3 -9.464 0.161 -2.590 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -12.399 -0.433 -2.859 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.658 -0.210 -1.286 1.00 0.00 H new ATOM 41 N THR A 4 -12.787 2.148 -2.043 1.00 0.00 N ATOM 42 CA THR A 4 -12.958 3.621 -2.166 1.00 0.00 C ATOM 43 C THR A 4 -12.474 4.296 -0.882 1.00 0.00 C ATOM 44 O THR A 4 -13.168 5.097 -0.288 1.00 0.00 O ATOM 45 CB THR A 4 -14.436 3.947 -2.396 1.00 0.00 C ATOM 46 OG1 THR A 4 -14.581 5.341 -2.629 1.00 0.00 O ATOM 47 CG2 THR A 4 -15.249 3.548 -1.164 1.00 0.00 C ATOM 0 H THR A 4 -13.560 1.656 -1.594 1.00 0.00 H new ATOM 0 HA THR A 4 -12.374 3.988 -3.010 1.00 0.00 H new ATOM 0 HB THR A 4 -14.799 3.393 -3.262 1.00 0.00 H new ATOM 0 HG1 THR A 4 -14.176 5.840 -1.889 1.00 0.00 H new ATOM 0 HG21 THR A 4 -16.301 3.781 -1.331 1.00 0.00 H new ATOM 0 HG22 THR A 4 -15.138 2.478 -0.986 1.00 0.00 H new ATOM 0 HG23 THR A 4 -14.888 4.100 -0.296 1.00 0.00 H new ATOM 55 N ILE A 5 -11.281 3.980 -0.454 1.00 0.00 N ATOM 56 CA ILE A 5 -10.737 4.590 0.777 1.00 0.00 C ATOM 57 C ILE A 5 -11.833 4.619 1.843 1.00 0.00 C ATOM 58 O ILE A 5 -12.549 5.588 2.002 1.00 0.00 O ATOM 59 CB ILE A 5 -10.246 5.993 0.439 1.00 0.00 C ATOM 60 CG1 ILE A 5 -8.773 5.925 0.029 1.00 0.00 C ATOM 61 CG2 ILE A 5 -10.389 6.914 1.653 1.00 0.00 C ATOM 62 CD1 ILE A 5 -8.446 7.095 -0.899 1.00 0.00 C ATOM 0 H ILE A 5 -10.659 3.317 -0.916 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.900 4.012 1.169 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.845 6.391 -0.380 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.137 5.960 0.913 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.568 4.980 -0.474 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -10.034 7.912 1.396 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.437 6.966 1.949 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.798 6.521 2.480 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.397 7.046 -1.191 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.073 7.040 -1.789 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -8.635 8.035 -0.380 1.00 0.00 H new ATOM 74 N LYS A 6 -11.962 3.552 2.564 1.00 0.00 N ATOM 75 CA LYS A 6 -13.005 3.480 3.627 1.00 0.00 C ATOM 76 C LYS A 6 -12.911 2.132 4.348 1.00 0.00 C ATOM 77 O LYS A 6 -13.534 1.164 3.960 1.00 0.00 O ATOM 78 CB LYS A 6 -14.392 3.624 2.994 1.00 0.00 C ATOM 79 CG LYS A 6 -15.405 4.021 4.069 1.00 0.00 C ATOM 80 CD LYS A 6 -15.028 5.386 4.647 1.00 0.00 C ATOM 81 CE LYS A 6 -14.301 5.190 5.979 1.00 0.00 C ATOM 82 NZ LYS A 6 -13.298 6.289 6.033 1.00 0.00 N ATOM 0 H LYS A 6 -11.387 2.715 2.467 1.00 0.00 H new ATOM 0 HA LYS A 6 -12.847 4.286 4.343 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -14.368 4.377 2.206 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -14.690 2.685 2.528 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -16.407 4.059 3.643 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -15.424 3.272 4.860 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -14.390 5.926 3.948 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -15.923 5.991 4.794 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -14.993 5.245 6.819 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -13.820 4.213 6.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.102 6.532 7.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.419 5.979 5.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -13.672 7.125 5.540 1.00 0.00 H new ATOM 96 N GLU A 7 -12.137 2.065 5.397 1.00 0.00 N ATOM 97 CA GLU A 7 -12.004 0.782 6.146 1.00 0.00 C ATOM 98 C GLU A 7 -11.465 -0.303 5.213 1.00 0.00 C ATOM 99 O GLU A 7 -12.165 -1.227 4.851 1.00 0.00 O ATOM 100 CB GLU A 7 -13.372 0.359 6.682 1.00 0.00 C ATOM 101 CG GLU A 7 -13.185 -0.632 7.833 1.00 0.00 C ATOM 102 CD GLU A 7 -14.516 -1.324 8.135 1.00 0.00 C ATOM 103 OE1 GLU A 7 -15.040 -1.971 7.243 1.00 0.00 O ATOM 104 OE2 GLU A 7 -14.987 -1.196 9.253 1.00 0.00 O ATOM 0 H GLU A 7 -11.591 2.843 5.768 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.314 0.920 6.978 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -13.925 1.233 7.026 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -13.961 -0.098 5.887 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.430 -1.373 7.570 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -12.825 -0.111 8.720 1.00 0.00 H new ATOM 111 N ASN A 8 -10.225 -0.199 4.822 1.00 0.00 N ATOM 112 CA ASN A 8 -9.644 -1.225 3.914 1.00 0.00 C ATOM 113 C ASN A 8 -8.169 -1.432 4.262 1.00 0.00 C ATOM 114 O ASN A 8 -7.303 -1.319 3.417 1.00 0.00 O ATOM 115 CB ASN A 8 -9.761 -0.743 2.468 1.00 0.00 C ATOM 116 CG ASN A 8 -10.360 -1.854 1.605 1.00 0.00 C ATOM 117 OD1 ASN A 8 -9.816 -2.937 1.524 1.00 0.00 O ATOM 118 ND2 ASN A 8 -11.467 -1.629 0.952 1.00 0.00 N ATOM 0 H ASN A 8 -9.590 0.552 5.092 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.182 -2.166 4.031 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -10.388 0.147 2.420 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.779 -0.462 2.087 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -11.876 -2.363 0.373 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -11.924 -0.719 1.020 1.00 0.00 H new ATOM 125 N ILE A 9 -7.873 -1.724 5.498 1.00 0.00 N ATOM 126 CA ILE A 9 -6.452 -1.924 5.891 1.00 0.00 C ATOM 127 C ILE A 9 -5.844 -3.073 5.102 1.00 0.00 C ATOM 128 O ILE A 9 -4.643 -3.258 5.108 1.00 0.00 O ATOM 129 CB ILE A 9 -6.362 -2.259 7.377 1.00 0.00 C ATOM 130 CG1 ILE A 9 -6.370 -0.966 8.184 1.00 0.00 C ATOM 131 CG2 ILE A 9 -5.061 -3.025 7.641 1.00 0.00 C ATOM 132 CD1 ILE A 9 -7.786 -0.698 8.691 1.00 0.00 C ATOM 0 H ILE A 9 -8.553 -1.832 6.251 1.00 0.00 H new ATOM 0 HA ILE A 9 -5.908 -1.003 5.682 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.212 -2.874 7.672 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.679 -1.043 9.023 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.029 -0.136 7.566 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.990 -3.268 8.701 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.056 -3.945 7.057 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.210 -2.408 7.353 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -7.797 0.226 9.269 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -8.464 -0.604 7.843 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.109 -1.525 9.323 1.00 0.00 H new ATOM 144 N ILE A 10 -6.653 -3.858 4.461 1.00 0.00 N ATOM 145 CA ILE A 10 -6.110 -5.014 3.694 1.00 0.00 C ATOM 146 C ILE A 10 -4.831 -4.577 2.990 1.00 0.00 C ATOM 147 O ILE A 10 -4.586 -3.399 2.824 1.00 0.00 O ATOM 148 CB ILE A 10 -7.144 -5.477 2.665 1.00 0.00 C ATOM 149 CG1 ILE A 10 -8.546 -5.421 3.283 1.00 0.00 C ATOM 150 CG2 ILE A 10 -6.834 -6.914 2.241 1.00 0.00 C ATOM 151 CD1 ILE A 10 -8.500 -5.919 4.733 1.00 0.00 C ATOM 0 H ILE A 10 -7.667 -3.753 4.432 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.891 -5.842 4.369 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.105 -4.822 1.794 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.925 -4.400 3.252 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -9.234 -6.034 2.701 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.570 -7.244 1.508 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.838 -6.956 1.799 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.872 -7.567 3.113 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.500 -5.876 5.164 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.140 -6.948 4.753 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.827 -5.288 5.313 1.00 0.00 H new ATOM 163 N PHE A 11 -4.008 -5.495 2.584 1.00 0.00 N ATOM 164 CA PHE A 11 -2.750 -5.125 1.904 1.00 0.00 C ATOM 165 C PHE A 11 -3.078 -4.487 0.557 1.00 0.00 C ATOM 166 O PHE A 11 -2.601 -4.909 -0.477 1.00 0.00 O ATOM 167 CB PHE A 11 -1.933 -6.395 1.704 1.00 0.00 C ATOM 168 CG PHE A 11 -1.658 -7.021 3.050 1.00 0.00 C ATOM 169 CD1 PHE A 11 -0.767 -6.405 3.936 1.00 0.00 C ATOM 170 CD2 PHE A 11 -2.299 -8.211 3.417 1.00 0.00 C ATOM 171 CE1 PHE A 11 -0.515 -6.977 5.188 1.00 0.00 C ATOM 172 CE2 PHE A 11 -2.046 -8.785 4.669 1.00 0.00 C ATOM 173 CZ PHE A 11 -1.154 -8.167 5.555 1.00 0.00 C ATOM 0 H PHE A 11 -4.158 -6.498 2.697 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.181 -4.410 2.498 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.475 -7.095 1.067 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.996 -6.164 1.198 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.273 -5.487 3.653 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.988 -8.686 2.735 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.172 -6.500 5.871 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.538 -9.704 4.951 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.959 -8.609 6.521 1.00 0.00 H new ATOM 183 N GLY A 12 -3.905 -3.480 0.563 1.00 0.00 N ATOM 184 CA GLY A 12 -4.279 -2.824 -0.726 1.00 0.00 C ATOM 185 C GLY A 12 -4.479 -1.317 -0.537 1.00 0.00 C ATOM 186 O GLY A 12 -4.829 -0.615 -1.465 1.00 0.00 O ATOM 0 H GLY A 12 -4.337 -3.083 1.397 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.500 -3.001 -1.468 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.195 -3.270 -1.113 1.00 0.00 H new ATOM 190 N VAL A 13 -4.267 -0.808 0.643 1.00 0.00 N ATOM 191 CA VAL A 13 -4.453 0.648 0.863 1.00 0.00 C ATOM 192 C VAL A 13 -3.129 1.370 0.631 1.00 0.00 C ATOM 193 O VAL A 13 -2.831 2.365 1.259 1.00 0.00 O ATOM 194 CB VAL A 13 -4.914 0.879 2.296 1.00 0.00 C ATOM 195 CG1 VAL A 13 -3.825 0.399 3.254 1.00 0.00 C ATOM 196 CG2 VAL A 13 -5.163 2.368 2.511 1.00 0.00 C ATOM 0 H VAL A 13 -3.973 -1.338 1.463 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.200 1.033 0.169 1.00 0.00 H new ATOM 0 HB VAL A 13 -5.835 0.327 2.483 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.148 0.561 4.282 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.642 -0.664 3.094 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.907 0.957 3.070 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.493 2.537 3.536 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.241 2.921 2.331 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.933 2.712 1.820 1.00 0.00 H new ATOM 206 N SER A 14 -2.338 0.870 -0.271 1.00 0.00 N ATOM 207 CA SER A 14 -1.025 1.515 -0.560 1.00 0.00 C ATOM 208 C SER A 14 -0.345 1.898 0.755 1.00 0.00 C ATOM 209 O SER A 14 -0.588 2.954 1.306 1.00 0.00 O ATOM 210 CB SER A 14 -1.249 2.772 -1.399 1.00 0.00 C ATOM 211 OG SER A 14 -0.126 3.632 -1.262 1.00 0.00 O ATOM 0 H SER A 14 -2.542 0.038 -0.825 1.00 0.00 H new ATOM 0 HA SER A 14 -0.391 0.818 -1.109 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.391 2.504 -2.446 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.155 3.283 -1.075 1.00 0.00 H new ATOM 0 HG SER A 14 -0.265 4.439 -1.800 1.00 0.00 H new ATOM 217 N TYR A 15 0.508 1.053 1.264 1.00 0.00 N ATOM 218 CA TYR A 15 1.196 1.381 2.544 1.00 0.00 C ATOM 219 C TYR A 15 2.494 2.132 2.257 1.00 0.00 C ATOM 220 O TYR A 15 3.454 2.025 2.993 1.00 0.00 O ATOM 221 CB TYR A 15 1.502 0.090 3.307 1.00 0.00 C ATOM 222 CG TYR A 15 0.711 0.068 4.594 1.00 0.00 C ATOM 223 CD1 TYR A 15 0.872 1.095 5.531 1.00 0.00 C ATOM 224 CD2 TYR A 15 -0.182 -0.980 4.849 1.00 0.00 C ATOM 225 CE1 TYR A 15 0.139 1.075 6.724 1.00 0.00 C ATOM 226 CE2 TYR A 15 -0.915 -0.999 6.042 1.00 0.00 C ATOM 227 CZ TYR A 15 -0.754 0.028 6.980 1.00 0.00 C ATOM 228 OH TYR A 15 -1.476 0.008 8.156 1.00 0.00 O ATOM 0 H TYR A 15 0.758 0.154 0.852 1.00 0.00 H new ATOM 0 HA TYR A 15 0.546 2.013 3.150 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.247 -0.776 2.696 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.569 0.026 3.522 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.561 1.903 5.334 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.305 -1.773 4.126 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.263 1.868 7.447 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.605 -1.806 6.239 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.049 -0.787 8.174 1.00 0.00 H new ATOM 238 N ASP A 16 2.510 2.900 1.197 1.00 0.00 N ATOM 239 CA ASP A 16 3.725 3.692 0.825 1.00 0.00 C ATOM 240 C ASP A 16 4.987 2.968 1.290 1.00 0.00 C ATOM 241 O ASP A 16 5.916 3.571 1.791 1.00 0.00 O ATOM 242 CB ASP A 16 3.647 5.071 1.482 1.00 0.00 C ATOM 243 CG ASP A 16 4.914 5.865 1.161 1.00 0.00 C ATOM 244 OD1 ASP A 16 5.624 5.468 0.252 1.00 0.00 O ATOM 245 OD2 ASP A 16 5.152 6.858 1.829 1.00 0.00 O ATOM 0 H ASP A 16 1.720 3.014 0.562 1.00 0.00 H new ATOM 0 HA ASP A 16 3.765 3.804 -0.259 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.769 5.607 1.122 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.536 4.965 2.561 1.00 0.00 H new ATOM 250 N GLU A 17 5.020 1.676 1.135 1.00 0.00 N ATOM 251 CA GLU A 17 6.214 0.902 1.576 1.00 0.00 C ATOM 252 C GLU A 17 6.246 -0.447 0.865 1.00 0.00 C ATOM 253 O GLU A 17 7.292 -0.958 0.520 1.00 0.00 O ATOM 254 CB GLU A 17 6.146 0.684 3.090 1.00 0.00 C ATOM 255 CG GLU A 17 7.169 -0.374 3.510 1.00 0.00 C ATOM 256 CD GLU A 17 7.248 -0.431 5.037 1.00 0.00 C ATOM 257 OE1 GLU A 17 6.370 0.125 5.676 1.00 0.00 O ATOM 258 OE2 GLU A 17 8.184 -1.029 5.541 1.00 0.00 O ATOM 0 H GLU A 17 4.271 1.120 0.721 1.00 0.00 H new ATOM 0 HA GLU A 17 7.118 1.458 1.328 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.344 1.621 3.610 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.143 0.367 3.376 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.884 -1.348 3.114 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.147 -0.134 3.093 1.00 0.00 H new ATOM 265 N TYR A 18 5.107 -1.025 0.647 1.00 0.00 N ATOM 266 CA TYR A 18 5.062 -2.345 -0.039 1.00 0.00 C ATOM 267 C TYR A 18 5.979 -2.319 -1.254 1.00 0.00 C ATOM 268 O TYR A 18 6.868 -3.135 -1.399 1.00 0.00 O ATOM 269 CB TYR A 18 3.630 -2.647 -0.488 1.00 0.00 C ATOM 270 CG TYR A 18 3.061 -3.766 0.350 1.00 0.00 C ATOM 271 CD1 TYR A 18 3.171 -3.721 1.744 1.00 0.00 C ATOM 272 CD2 TYR A 18 2.420 -4.847 -0.267 1.00 0.00 C ATOM 273 CE1 TYR A 18 2.641 -4.757 2.522 1.00 0.00 C ATOM 274 CE2 TYR A 18 1.890 -5.883 0.510 1.00 0.00 C ATOM 275 CZ TYR A 18 2.000 -5.838 1.905 1.00 0.00 C ATOM 276 OH TYR A 18 1.478 -6.859 2.673 1.00 0.00 O ATOM 0 H TYR A 18 4.200 -0.643 0.913 1.00 0.00 H new ATOM 0 HA TYR A 18 5.394 -3.120 0.652 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.012 -1.755 -0.389 1.00 0.00 H new ATOM 0 HB3 TYR A 18 3.620 -2.927 -1.541 1.00 0.00 H new ATOM 0 HD1 TYR A 18 3.665 -2.887 2.220 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.335 -4.881 -1.343 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.727 -4.722 3.598 1.00 0.00 H new ATOM 0 HE2 TYR A 18 1.396 -6.717 0.034 1.00 0.00 H new ATOM 0 HH TYR A 18 0.509 -6.741 2.759 1.00 0.00 H new ATOM 286 N ARG A 19 5.768 -1.384 -2.121 1.00 0.00 N ATOM 287 CA ARG A 19 6.622 -1.286 -3.335 1.00 0.00 C ATOM 288 C ARG A 19 7.141 0.140 -3.466 1.00 0.00 C ATOM 289 O ARG A 19 7.369 0.639 -4.550 1.00 0.00 O ATOM 290 CB ARG A 19 5.805 -1.654 -4.574 1.00 0.00 C ATOM 291 CG ARG A 19 6.743 -1.841 -5.766 1.00 0.00 C ATOM 292 CD ARG A 19 6.073 -2.742 -6.803 1.00 0.00 C ATOM 293 NE ARG A 19 4.664 -2.302 -7.005 1.00 0.00 N ATOM 294 CZ ARG A 19 3.728 -3.187 -7.210 1.00 0.00 C ATOM 295 NH1 ARG A 19 3.983 -4.255 -7.914 1.00 0.00 N ATOM 296 NH2 ARG A 19 2.537 -3.005 -6.711 1.00 0.00 N ATOM 0 H ARG A 19 5.038 -0.676 -2.046 1.00 0.00 H new ATOM 0 HA ARG A 19 7.462 -1.975 -3.247 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.243 -2.570 -4.393 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.078 -0.871 -4.789 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.983 -0.874 -6.209 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.683 -2.283 -5.437 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.618 -2.698 -7.746 1.00 0.00 H new ATOM 0 HD3 ARG A 19 6.097 -3.779 -6.469 1.00 0.00 H new ATOM 0 HE ARG A 19 4.431 -1.309 -6.983 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.914 -4.398 -8.304 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.251 -4.947 -8.074 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.337 -2.170 -6.160 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.805 -3.697 -6.872 1.00 0.00 H new ATOM 310 N TYR A 20 7.325 0.797 -2.361 1.00 0.00 N ATOM 311 CA TYR A 20 7.826 2.196 -2.399 1.00 0.00 C ATOM 312 C TYR A 20 9.026 2.347 -1.464 1.00 0.00 C ATOM 313 O TYR A 20 9.740 3.330 -1.511 1.00 0.00 O ATOM 314 CB TYR A 20 6.710 3.141 -1.959 1.00 0.00 C ATOM 315 CG TYR A 20 5.441 2.788 -2.695 1.00 0.00 C ATOM 316 CD1 TYR A 20 5.373 2.942 -4.084 1.00 0.00 C ATOM 317 CD2 TYR A 20 4.334 2.303 -1.989 1.00 0.00 C ATOM 318 CE1 TYR A 20 4.197 2.612 -4.768 1.00 0.00 C ATOM 319 CE2 TYR A 20 3.158 1.973 -2.673 1.00 0.00 C ATOM 320 CZ TYR A 20 3.089 2.128 -4.062 1.00 0.00 C ATOM 321 OH TYR A 20 1.931 1.802 -4.737 1.00 0.00 O ATOM 0 H TYR A 20 7.150 0.425 -1.428 1.00 0.00 H new ATOM 0 HA TYR A 20 8.136 2.441 -3.415 1.00 0.00 H new ATOM 0 HB2 TYR A 20 6.554 3.063 -0.883 1.00 0.00 H new ATOM 0 HB3 TYR A 20 6.989 4.174 -2.166 1.00 0.00 H new ATOM 0 HD1 TYR A 20 6.228 3.315 -4.628 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.387 2.183 -0.917 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.144 2.731 -5.840 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.304 1.599 -2.128 1.00 0.00 H new ATOM 0 HH TYR A 20 1.260 1.481 -4.099 1.00 0.00 H new ATOM 331 N ARG A 21 9.261 1.385 -0.619 1.00 0.00 N ATOM 332 CA ARG A 21 10.423 1.485 0.309 1.00 0.00 C ATOM 333 C ARG A 21 11.263 0.212 0.209 1.00 0.00 C ATOM 334 O ARG A 21 11.569 -0.423 1.198 1.00 0.00 O ATOM 335 CB ARG A 21 9.925 1.662 1.744 1.00 0.00 C ATOM 336 CG ARG A 21 10.654 2.841 2.391 1.00 0.00 C ATOM 337 CD ARG A 21 9.665 3.662 3.219 1.00 0.00 C ATOM 338 NE ARG A 21 10.369 4.834 3.811 1.00 0.00 N ATOM 339 CZ ARG A 21 9.727 5.954 4.003 1.00 0.00 C ATOM 340 NH1 ARG A 21 8.433 5.946 4.163 1.00 0.00 N ATOM 341 NH2 ARG A 21 10.381 7.084 4.034 1.00 0.00 N ATOM 0 H ARG A 21 8.702 0.536 -0.529 1.00 0.00 H new ATOM 0 HA ARG A 21 11.033 2.346 0.034 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.849 1.838 1.749 1.00 0.00 H new ATOM 0 HB3 ARG A 21 10.101 0.752 2.317 1.00 0.00 H new ATOM 0 HG2 ARG A 21 11.462 2.478 3.026 1.00 0.00 H new ATOM 0 HG3 ARG A 21 11.108 3.467 1.623 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.840 3.998 2.592 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.235 3.046 4.008 1.00 0.00 H new ATOM 0 HE ARG A 21 11.354 4.761 4.067 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.922 5.064 4.138 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.932 6.822 4.313 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.393 7.091 3.908 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.880 7.959 4.184 1.00 0.00 H new ATOM 355 N SER A 22 11.638 -0.164 -0.983 1.00 0.00 N ATOM 356 CA SER A 22 12.459 -1.395 -1.155 1.00 0.00 C ATOM 357 C SER A 22 12.678 -1.650 -2.646 1.00 0.00 C ATOM 358 O SER A 22 12.606 -2.770 -3.113 1.00 0.00 O ATOM 359 CB SER A 22 11.729 -2.588 -0.537 1.00 0.00 C ATOM 360 OG SER A 22 12.331 -3.793 -0.991 1.00 0.00 O ATOM 0 H SER A 22 11.411 0.329 -1.846 1.00 0.00 H new ATOM 0 HA SER A 22 13.421 -1.264 -0.660 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.774 -2.533 0.551 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.675 -2.568 -0.814 1.00 0.00 H new ATOM 0 HG SER A 22 12.171 -3.896 -1.952 1.00 0.00 H new ATOM 366 N VAL A 23 12.943 -0.619 -3.398 1.00 0.00 N ATOM 367 CA VAL A 23 13.165 -0.797 -4.860 1.00 0.00 C ATOM 368 C VAL A 23 14.327 0.092 -5.310 1.00 0.00 C ATOM 369 O VAL A 23 15.309 -0.379 -5.849 1.00 0.00 O ATOM 370 CB VAL A 23 11.896 -0.408 -5.622 1.00 0.00 C ATOM 371 CG1 VAL A 23 12.123 -0.599 -7.123 1.00 0.00 C ATOM 372 CG2 VAL A 23 10.734 -1.296 -5.170 1.00 0.00 C ATOM 0 H VAL A 23 13.016 0.342 -3.063 1.00 0.00 H new ATOM 0 HA VAL A 23 13.404 -1.840 -5.067 1.00 0.00 H new ATOM 0 HB VAL A 23 11.658 0.636 -5.418 1.00 0.00 H new ATOM 0 HG11 VAL A 23 11.219 -0.322 -7.666 1.00 0.00 H new ATOM 0 HG12 VAL A 23 12.950 0.032 -7.449 1.00 0.00 H new ATOM 0 HG13 VAL A 23 12.362 -1.643 -7.325 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.831 -1.018 -5.713 1.00 0.00 H new ATOM 0 HG22 VAL A 23 10.973 -2.340 -5.374 1.00 0.00 H new ATOM 0 HG23 VAL A 23 10.569 -1.163 -4.101 1.00 0.00 H new ATOM 382 N ILE A 24 14.225 1.376 -5.092 1.00 0.00 N ATOM 383 CA ILE A 24 15.327 2.291 -5.505 1.00 0.00 C ATOM 384 C ILE A 24 15.889 3.004 -4.273 1.00 0.00 C ATOM 385 O ILE A 24 16.141 4.192 -4.292 1.00 0.00 O ATOM 386 CB ILE A 24 14.789 3.332 -6.487 1.00 0.00 C ATOM 387 CG1 ILE A 24 13.854 2.655 -7.491 1.00 0.00 C ATOM 388 CG2 ILE A 24 15.956 3.977 -7.237 1.00 0.00 C ATOM 389 CD1 ILE A 24 12.404 2.846 -7.044 1.00 0.00 C ATOM 0 H ILE A 24 13.427 1.830 -4.647 1.00 0.00 H new ATOM 0 HA ILE A 24 16.115 1.710 -5.984 1.00 0.00 H new ATOM 0 HB ILE A 24 14.240 4.097 -5.938 1.00 0.00 H new ATOM 0 HG12 ILE A 24 13.999 3.081 -8.484 1.00 0.00 H new ATOM 0 HG13 ILE A 24 14.087 1.593 -7.563 1.00 0.00 H new ATOM 0 HG21 ILE A 24 15.573 4.719 -7.937 1.00 0.00 H new ATOM 0 HG22 ILE A 24 16.623 4.461 -6.524 1.00 0.00 H new ATOM 0 HG23 ILE A 24 16.504 3.211 -7.785 1.00 0.00 H new ATOM 0 HD11 ILE A 24 11.737 2.364 -7.758 1.00 0.00 H new ATOM 0 HD12 ILE A 24 12.265 2.400 -6.059 1.00 0.00 H new ATOM 0 HD13 ILE A 24 12.176 3.911 -6.995 1.00 0.00 H new ATOM 401 N LYS A 25 16.086 2.289 -3.199 1.00 0.00 N ATOM 402 CA LYS A 25 16.629 2.928 -1.967 1.00 0.00 C ATOM 403 C LYS A 25 17.573 1.953 -1.261 1.00 0.00 C ATOM 404 O LYS A 25 17.495 1.756 -0.065 1.00 0.00 O ATOM 405 CB LYS A 25 15.472 3.293 -1.032 1.00 0.00 C ATOM 406 CG LYS A 25 15.950 4.315 0.003 1.00 0.00 C ATOM 407 CD LYS A 25 14.785 5.230 0.391 1.00 0.00 C ATOM 408 CE LYS A 25 14.400 4.982 1.852 1.00 0.00 C ATOM 409 NZ LYS A 25 13.322 5.970 2.142 1.00 0.00 N ATOM 0 H LYS A 25 15.894 1.290 -3.122 1.00 0.00 H new ATOM 0 HA LYS A 25 17.177 3.831 -2.235 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.642 3.704 -1.607 1.00 0.00 H new ATOM 0 HB3 LYS A 25 15.101 2.399 -0.531 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.334 3.803 0.885 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.770 4.906 -0.405 1.00 0.00 H new ATOM 0 HD2 LYS A 25 15.067 6.274 0.251 1.00 0.00 H new ATOM 0 HD3 LYS A 25 13.930 5.041 -0.258 1.00 0.00 H new ATOM 0 HE2 LYS A 25 14.049 3.961 1.999 1.00 0.00 H new ATOM 0 HE3 LYS A 25 15.254 5.124 2.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 13.007 5.861 3.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 13.687 6.934 2.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.519 5.806 1.501 1.00 0.00 H new ATOM 423 N ALA A 26 18.466 1.343 -1.993 1.00 0.00 N ATOM 424 CA ALA A 26 19.417 0.382 -1.365 1.00 0.00 C ATOM 425 C ALA A 26 18.638 -0.773 -0.732 1.00 0.00 C ATOM 426 O ALA A 26 19.199 -1.851 -0.625 1.00 0.00 O ATOM 427 CB ALA A 26 20.229 1.101 -0.286 1.00 0.00 C ATOM 428 OXT ALA A 26 17.494 -0.560 -0.365 1.00 0.00 O ATOM 0 H ALA A 26 18.578 1.469 -2.999 1.00 0.00 H new ATOM 0 HA ALA A 26 20.090 -0.011 -2.127 1.00 0.00 H new ATOM 0 HB1 ALA A 26 20.925 0.399 0.174 1.00 0.00 H new ATOM 0 HB2 ALA A 26 20.787 1.922 -0.737 1.00 0.00 H new ATOM 0 HB3 ALA A 26 19.555 1.495 0.475 1.00 0.00 H new TER 434 ALA A 26